; This file has been changed by Ying Xue, Sep. 29, 2009
; to modify the backbone dihedral parameters of amino acid building blocks
[ bondedtypes ]
; bonds  angles  dihedrals  impropers
    2       2          1          2

[ ACE ]
 [ atoms ]
    CA   CH3   0.000     0
     C     C   0.450     1
     O     O  -0.450     1
 [ bonds ]
     C    CA   gb_27
     C     O   gb_5
     C    +N   gb_19
 [ angles ]
   CA     C     O    ga_30
   CA     C    +N    ga_19
    O     C    +N    ga_33
 [ impropers ]
    C    CA    +N     O    gi_1 

[ NH2 ]
 [ atoms ]
     N    NT   -0.83    0
     H1    H   0.415    0
     H2    H   0.415    0
 [ bonds ]
      N    H1  gb_2
      N    H2  gb_2   
     -C    N   gb_9
 [ angles ]
     -O -C N  ga_33
     -CA -C N ga_19
     -C N H1  ga_23
     -C N H2  ga_23
     H1 N H2  ga_24
 [ dihedrals ]
    -CA -C N H1 gd_14
 [ impropers ]
    -C -O N -CA gi_1
     N H1 H2  -C gi_1

[ ALA ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH3     0.00000     1
    C     C       0.450     2
    O     O      -0.450     2
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009  
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009  
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
[ ARG ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD   CH2     0.09000     2
   NE    NE    -0.11000     2
   HE     H     0.24000     2
   CZ     C     0.34000     2
  NH1    NZ    -0.26000     2
 HH11     H     0.24000     2
 HH12     H     0.24000     2
  NH2    NZ    -0.26000     2
 HH21     H     0.24000     2
 HH22     H     0.24000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    NE    gb_21   
   NE    HE    gb_2    
   NE    CZ    gb_11   
   CZ   NH1    gb_11   
   CZ   NH2    gb_11   
  NH1  HH11    gb_2    
  NH1  HH12    gb_2    
  NH2  HH21    gb_2    
  NH2  HH22    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    NE     ga_13   
   CD    NE    HE     ga_20   
   CD    NE    CZ     ga_33   
   HE    NE    CZ     ga_23   
   NE    CZ   NH1     ga_28   
   NE    CZ   NH2     ga_28   
  NH1    CZ   NH2     ga_28   
   CZ   NH1  HH11     ga_23   
   CZ   NH1  HH12     ga_23   
 HH11   NH1  HH12     ga_24   
   CZ   NH2  HH21     ga_23   
   CZ   NH2  HH22     ga_23   
 HH21   NH2  HH22     ga_24   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   NE    CD    CZ    HE     gi_1    
   CZ   NH1   NH2    NE     gi_1    
  NH1  HH11  HH12    CZ     gi_1    
  NH2  HH21  HH22    CZ     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45  ;backbone dihedral, changed by Ying Xue Sep 29. 2009 
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    NE     gd_34   
   CG    CD    NE    CZ     gd_39   
   CD    NE    CZ   NH1     gd_14   
   NE    CZ   NH1  HH11     gd_14   
   NE    CZ   NH2  HH21     gd_14   

[ ARGN ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     2
   CD   CH2     0.00000     2
   NE    NE    -0.31000     3
   HE     H     0.31000     3
   CZ     C     0.26600     4
  NH1    NE    -0.67400     4
  HH1     H     0.40800     4
  NH2    NZ    -0.88000     5
 HH21     H     0.44000     5
 HH22     H     0.44000     5
    C     C       0.450     6
    O     O      -0.450     6
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    NE    gb_21   
   NE    HE    gb_2    
   NE    CZ    gb_11   
   CZ   NH1    gb_11   
   CZ   NH2    gb_11   
  NH1   HH1    gb_2    
  NH2  HH21    gb_2    
  NH2  HH22    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    NE     ga_13   
   CD    NE    HE     ga_20   
   CD    NE    CZ     ga_33   
   HE    NE    CZ     ga_23   
   NE    CZ   NH1     ga_28   
   NE    CZ   NH2     ga_28   
  NH1    CZ   NH2     ga_28   
   CZ   NH1   HH1     ga_23   
   CZ   NH2  HH21     ga_23   
   CZ   NH2  HH22     ga_23   
 HH21   NH2  HH22     ga_24   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   NE    CD    CZ    HE     gi_1    
   CZ   NH1   NH2    NE     gi_1    
  NH2  HH21  HH22    CZ     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    NE     gd_34   
   CG    CD    NE    CZ     gd_39   
   CD    NE    CZ   NH1     gd_14   
   NE    CZ   NH1   HH1     gd_14   
   NE    CZ   NH2  HH21     gd_14   

[ ASN ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.29000     2
  OD1     O    -0.45000     2
  ND2    NT    -0.72000     2
 HD21     H     0.44000     2
 HD22     H     0.44000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   OD1    gb_5    
   CG   ND2    gb_9    
  ND2  HD21    gb_2    
  ND2  HD22    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   OD1     ga_30   
   CB    CG   ND2     ga_19   
  OD1    CG   ND2     ga_33   
   CG   ND2  HD21     ga_23   
   CG   ND2  HD22     ga_23   
 HD21   ND2  HD22     ga_24   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   OD1   ND2    CB     gi_1    
  ND2  HD21  HD22    CG     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009  
   CA    CB    CG   ND2     gd_40   
   CB    CG   ND2  HD21     gd_14   

[ ASN1 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.29000     2
  OD1     O    -0.45000     2
  ND2    NL    -0.72000     2
 HD21     H     0.44000     2
 HD22     H     0.44000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   OD1    gb_5    
   CG   ND2    gb_9    
  ND2  HD21    gb_2    
  ND2  HD22    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   OD1     ga_30   
   CB    CG   ND2     ga_19   
  OD1    CG   ND2     ga_33   
   CG   ND2  HD21     ga_23   
   CG   ND2  HD22     ga_23   
 HD21   ND2  HD22     ga_24   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   OD1   ND2    CB     gi_1    
  ND2  HD21  HD22    CG     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG   ND2     gd_40   
   CB    CG   ND2  HD21     gd_14   

[ ASP ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.27000     2
  OD1    OM    -0.63500     2
  OD2    OM    -0.63500     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   OD1    gb_6    
   CG   OD2    gb_6    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   OD1     ga_22   
   CB    CG   OD2     ga_22   
  OD1    CG   OD2     ga_38   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   OD1   OD2    CB     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42   ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43   ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44   ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45   ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG   OD1     gd_40   

[ ASPH ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.33000     2
  OD1     O    -0.45000     2
  OD2    OA    -0.28800     2
  HD2     H     0.40800     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   OD1    gb_5    
   CG   OD2    gb_13   
  OD2   HD2    gb_1    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   OD1     ga_30   
   CB    CG   OD2     ga_19   
  OD1    CG   OD2     ga_33   
   CG   OD2   HD2     ga_12   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   OD1   OD2    CB     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG   OD2     gd_40   
   CB    CG   OD2   HD2     gd_12   

[ CYS ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2    -0.10000     2
   SG     S    -0.40000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    SG    gb_32   
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    SG     ga_16   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    SG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
[ CYSH ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.15000     2
   SG     S    -0.37000     2
   HG     H     0.22000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    SG    gb_32   
   SG    HG    gb_8    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    SG     ga_16   
   CB    SG    HG     ga_3    
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    SG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    SG    HG     gd_26   

[ CYS1 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   SG     S     0.00000     1
    C     C       0.450     2
    O     O      -0.450     2
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    SG    gb_32   
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    SG     ga_16   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    SG     gd_34   
    N    CA     C    +N     gd_44  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45  ;backbone dihedral, changed by Ying Xue Sep 29. 2009

[ CYS2 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   SG     S     0.00000     1
    C     C       0.450     2
    O     O      -0.450     2
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    SG    gb_32   
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    SG     ga_16   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    SG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009

[ GLN ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD     C     0.29000     2
  OE1     O    -0.45000     2
  NE2    NT    -0.72000     2
 HE21     H     0.44000     2
 HE22     H     0.44000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD   OE1    gb_5    
   CD   NE2    gb_9    
  NE2  HE21    gb_2    
  NE2  HE22    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD   OE1     ga_30   
   CG    CD   NE2     ga_19   
  OE1    CD   NE2     ga_33   
   CD   NE2  HE21     ga_23   
   CD   NE2  HE22     ga_23   
 HE21   NE2  HE22     ga_24   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CD   OE1   NE2    CG     gi_1    
  NE2  HE21  HE22    CD     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG    CD     gd_34   
   CB    CG    CD   NE2     gd_40   
   CG    CD   NE2  HE21     gd_14   

[ GLU ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD     C     0.27000     2
  OE1    OM    -0.63500     2
  OE2    OM    -0.63500     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD   OE1    gb_6    
   CD   OE2    gb_6    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD   OE1     ga_22   
   CG    CD   OE2     ga_22   
  OE1    CD   OE2     ga_38   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CD   OE1   OE2    CG     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG    CD     gd_34   
   CB    CG    CD   OE2     gd_40   

[ GLUH ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD     C     0.33000     2
  OE1     O    -0.45000     2
  OE2    OA    -0.28800     2
  HE2     H     0.40800     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD   OE1    gb_5    
   CD   OE2    gb_13   
  OE2   HE2    gb_1    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD   OE1     ga_30   
   CG    CD   OE2     ga_19   
  OE1    CD   OE2     ga_33   
   CD   OE2   HE2     ga_12   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CD   OE1   OE2    CG     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG    CD     gd_34   
   CB    CG    CD   OE2     gd_40   
   CG    CD   OE2   HE2     gd_12   

[ GLY ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH2     0.00000     1
    C     C       0.450     2
    O     O      -0.450     2
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA     C     ga_13   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009

[ HISA ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.00000     2
  ND1    NR    -0.05000     2
  HD1     H     0.31000     2
  CD2     C     0.00000     2
  HD2    HC     0.14000     2
  CE1     C     0.00000     2
  HE1    HC     0.14000     2
  NE2    NR    -0.54000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   ND1    gb_10   
   CG   CD2    gb_10   
  ND1   HD1    gb_2    
  ND1   CE1    gb_10   
  CD2   HD2    gb_3    
  CD2   NE2    gb_10   
  CE1   HE1    gb_3    
  CE1   NE2    gb_10   
    C     O    gb_5    
    C    +N    gb_10   
 [ exclusions ]
;  ai    aj
   CB   HD1
   CB   HD2
   CB   CE1
   CB   NE2
   CG   HE1
  ND1   HD2
  HD1   CD2
  HD1   HE1
  HD1   NE2
  CD2   HE1
  HD2   CE1
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   ND1     ga_37   
   CB    CG   CD2     ga_37   
  ND1    CG   CD2     ga_7    
   CG   ND1   HD1     ga_36   
   CG   ND1   CE1     ga_7    
  HD1   ND1   CE1     ga_36   
   CG   CD2   HD2     ga_36   
   CG   CD2   NE2     ga_7    
  HD2   CD2   NE2     ga_36   
  ND1   CE1   HE1     ga_36   
  ND1   CE1   NE2     ga_7    
  HE1   CE1   NE2     ga_36   
  CD2   NE2   CE1     ga_7    
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   ND1   CD2    CB     gi_1    
   CG   ND1   CE1   NE2     gi_1    
   CG   CD2   NE2   CE1     gi_1    
  ND1    CG   CD2   NE2     gi_1    
  ND1    CG   CE1   HD1     gi_1    
  ND1   CE1   NE2   CD2     gi_1    
  CD2    CG   ND1   CE1     gi_1    
  CD2    CG   NE2   HD2     gi_1    
  CE1   ND1   NE2   HE1     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG   ND1     gd_40   

[ HISB ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.00000     2
  ND1    NR    -0.54000     2
  CD2     C     0.00000     2
  HD2    HC     0.14000     2
  CE1     C     0.00000     2
  HE1    HC     0.14000     2
  NE2    NR    -0.05000     2
  HE2     H     0.31000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   ND1    gb_10   
   CG   CD2    gb_10   
  ND1   CE1    gb_10   
  CD2   HD2    gb_3    
  CD2   NE2    gb_10   
  CE1   HE1    gb_3    
  CE1   NE2    gb_10   
  NE2   HE2    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ exclusions ]
;  ai    aj
   CB   HD2
   CB   CE1
   CB   NE2
   CG   HE1
   CG   HE2
  ND1   HD2
  ND1   HE2
  CD2   HE1
  HD2   CE1
  HD2   HE2
  HE1   HE2
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   ND1     ga_37   
   CB    CG   CD2     ga_37   
  ND1    CG   CD2     ga_7    
   CG   ND1   CE1     ga_7    
   CG   CD2   HD2     ga_36   
   CG   CD2   NE2     ga_7    
  HD2   CD2   NE2     ga_36   
  ND1   CE1   HE1     ga_36   
  ND1   CE1   NE2     ga_7    
  HE1   CE1   NE2     ga_36   
  CD2   NE2   CE1     ga_7    
  CD2   NE2   HE2     ga_36   
  CE1   NE2   HE2     ga_36   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   ND1   CD2    CB     gi_1    
   CG   ND1   CE1   NE2     gi_1    
   CG   CD2   NE2   CE1     gi_1    
  ND1    CG   CD2   NE2     gi_1    
  ND1   CE1   NE2   CD2     gi_1    
  CD2    CG   ND1   CE1     gi_1    
  CD2    CG   NE2   HD2     gi_1    
  CE1   ND1   NE2   HE1     gi_1    
  NE2   CD2   CE1   HE2     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG   ND1     gd_40   

[ HISH ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C    -0.05000     2
  ND1    NR     0.38000     2
  HD1     H     0.30000     2
  CD2     C    -0.10000     2
  HD2    HC     0.10000     2
  CE1     C    -0.34000     2
  HE1    HC     0.10000     2
  NE2    NR     0.31000     2
  HE2     H     0.30000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   ND1    gb_10   
   CG   CD2    gb_10   
  ND1   HD1    gb_2    
  ND1   CE1    gb_10   
  CD2   HD2    gb_3    
  CD2   NE2    gb_10   
  CE1   HE1    gb_3    
  CE1   NE2    gb_10   
  NE2   HE2    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ exclusions ]
;  ai    aj
   CB   HD1
   CB   HD2
   CB   CE1
   CB   NE2
   CG   HE1
   CG   HE2
  ND1   HD2
  ND1   HE2
  HD1   CD2
  HD1   HE1
  HD1   NE2
  CD2   HE1
  HD2   CE1
  HD2   HE2
  HE1   HE2
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   ND1     ga_37   
   CB    CG   CD2     ga_37   
  ND1    CG   CD2     ga_7    
   CG   ND1   HD1     ga_36   
   CG   ND1   CE1     ga_7    
  HD1   ND1   CE1     ga_36   
   CG   CD2   HD2     ga_36   
   CG   CD2   NE2     ga_7    
  HD2   CD2   NE2     ga_36   
  ND1   CE1   HE1     ga_36   
  ND1   CE1   NE2     ga_7    
  HE1   CE1   NE2     ga_36   
  CD2   NE2   CE1     ga_7    
  CD2   NE2   HE2     ga_36   
  CE1   NE2   HE2     ga_36   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   ND1   CD2    CB     gi_1    
   CG   ND1   CE1   NE2     gi_1    
   CG   CD2   NE2   CE1     gi_1    
  ND1    CG   CD2   NE2     gi_1    
  ND1    CG   CE1   HD1     gi_1    
  ND1   CE1   NE2   CD2     gi_1    
  CD2    CG   ND1   CE1     gi_1    
  CD2    CG   NE2   HD2     gi_1    
  CE1   ND1   NE2   HE1     gi_1    
  NE2   CD2   CE1   HE2     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG   ND1     gd_40   

[ HIS1 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.00000     2
  ND1    NR    -0.05000     2
  HD1     H     0.31000     2
  CD2     C     0.00000     2
  HD2    HC     0.14000     2
  CE1     C     0.00000     2
  HE1    HC     0.14000     2
  NE2    NR    -0.54000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   ND1    gb_10   
   CG   CD2    gb_10   
  ND1   HD1    gb_2    
  ND1   CE1    gb_10   
  CD2   HD2    gb_3    
  CD2   NE2    gb_10   
  CE1   HE1    gb_3    
  CE1   NE2    gb_10   
    C     O    gb_5    
    C    +N    gb_10   
 [ exclusions ]
;  ai    aj
   CB   HD1
   CB   HD2
   CB   CE1
   CB   NE2
   CG   HE1
  ND1   HD2
  HD1   CD2
  HD1   HE1
  HD1   NE2
  CD2   HE1
  HD2   CE1
 [ angles ]
;  ai    aj    ak   gromos type
  -CA    -C   NE2     ga_2    
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   ND1     ga_37   
   CB    CG   CD2     ga_37   
  ND1    CG   CD2     ga_7    
   CG   ND1   HD1     ga_36   
   CG   ND1   CE1     ga_7    
  HD1   ND1   CE1     ga_36   
   CG   CD2   HD2     ga_36   
   CG   CD2   NE2     ga_7    
  HD2   CD2   NE2     ga_36   
  ND1   CE1   HE1     ga_36   
  ND1   CE1   NE2     ga_7    
  HE1   CE1   NE2     ga_36   
   -C   NE2   CD2     ga_34   
   -C   NE2   CE1     ga_34   
  CD2   NE2   CE1     ga_7    
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   ND1   CD2    CB     gi_1    
   CG   ND1   CE1   NE2     gi_1    
   CG   CD2   NE2   CE1     gi_1    
  ND1    CG   CD2   NE2     gi_1    
  ND1    CG   CE1   HD1     gi_1    
  ND1   CE1   NE2   CD2     gi_1    
  CD2    CG   ND1   CE1     gi_1    
  CD2    CG   NE2   HD2     gi_1    
  CE1   ND1   NE2   HE1     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
  -CA    -C   NE2   CD2     gd_38   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG   ND1     gd_40   

[ HIS2 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.00000     2
  ND1    NR    -0.05000     2
  HD1     H     0.31000     2
  CD2     C     0.00000     2
  HD2    HC     0.14000     2
  CE1     C     0.00000     2
  HE1    HC     0.14000     2
  NE2    NR    -0.54000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   ND1    gb_10   
   CG   CD2    gb_10   
  ND1   HD1    gb_2    
  ND1   CE1    gb_10   
  CD2   HD2    gb_3    
  CD2   NE2    gb_10   
  CE1   HE1    gb_3    
  CE1   NE2    gb_10   
    C     O    gb_5    
    C    +N    gb_10   
 [ exclusions ]
;  ai    aj
   CB   HD1
   CB   HD2
   CB   CE1
   CB   NE2
   CG   HE1
  ND1   HD2
  HD1   CD2
  HD1   HE1
  HD1   NE2
  CD2   HE1
  HD2   CE1
 [ angles ]
;  ai    aj    ak   gromos type
  -CA    -C   NE2     ga_2    
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   ND1     ga_37   
   CB    CG   CD2     ga_37   
  ND1    CG   CD2     ga_7    
   CG   ND1   HD1     ga_36   
   CG   ND1   CE1     ga_7    
  HD1   ND1   CE1     ga_36   
   CG   CD2   HD2     ga_36   
   CG   CD2   NE2     ga_7    
  HD2   CD2   NE2     ga_36   
  ND1   CE1   HE1     ga_36   
  ND1   CE1   NE2     ga_7    
  HE1   CE1   NE2     ga_36   
   -C   NE2   CD2     ga_34   
   -C   NE2   CE1     ga_34   
  CD2   NE2   CE1     ga_7    
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   ND1   CD2    CB     gi_1    
   CG   ND1   CE1   NE2     gi_1    
   CG   CD2   NE2   CE1     gi_1    
  ND1    CG   CD2   NE2     gi_1    
  ND1    CG   CE1   HD1     gi_1    
  ND1   CE1   NE2   CD2     gi_1    
  CD2    CG   ND1   CE1     gi_1    
  CD2    CG   NE2   HD2     gi_1    
  CE1   ND1   NE2   HE1     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
  -CA    -C   NE2   CD2     gd_38   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG   ND1     gd_40   

[ HYP ]
 [ atoms ]
    N     N     0.00000     0
   CA   CH1     0.00000     1
   CB  CH2R     0.00000     1
   CG   CH1     0.26600     2
  OD1    OA    -0.67400     2
  HD1     H     0.40800     2
  CD2  CH2R     0.00000     3
    C     C       0.450     4
    O     O      -0.450     4
 [ bonds ]
    N    CA    gb_21   
    N   CD2    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   OD1    gb_18   
   CG   CD2    gb_27   
  OD1   HD1    gb_1    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N    CA     ga_31   
   -C     N   CD2     ga_31   
   CA     N   CD2     ga_21   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_13   
   CB    CG   OD1     ga_13   
   CB    CG   CD2     ga_13   
  OD1    CG   CD2     ga_13   
   CG   OD1   HD1     ga_12   
    N   CD2    CG     ga_13   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA   CD2     gi_1    
   CA     N     C    CB     gi_2    
  OD1    CB   CD2    CG     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA     N   CD2    CG     gd_39   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG   CD2     gd_34   
   CB    CG   OD1   HD1     gd_23   
   CB    CG   CD2     N     gd_34   

[ ILE ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH1     0.00000     2
  CG1   CH2     0.00000     2
  CG2   CH3     0.00000     2
   CD   CH3     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB   CG1    gb_27   
   CB   CG2    gb_27   
  CG1    CD    gb_27   
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB   CG1     ga_15   
   CA    CB   CG2     ga_15   
  CG1    CB   CG2     ga_15   
   CB   CG1    CD     ga_15   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CB   CG1   CG2    CA     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB   CG1     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB   CG1    CD     gd_34   

[ LEU ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH1     0.00000     2
  CD1   CH3     0.00000     2
  CD2   CH3     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   CD1    gb_27   
   CG   CD2    gb_27   
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   CD1     ga_15   
   CB    CG   CD2     ga_15   
  CD1    CG   CD2     ga_15   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CB   CD1   CD2    CG     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG   CD1     gd_34   

[ LYS ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     2
   CD   CH2     0.00000     2
   CE   CH2    -0.24000     3
   NZ    NT    -0.64000     3
  HZ1     H     0.44000     3
  HZ2     H     0.44000     3
    C     C       0.450     4
    O     O      -0.450     4
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    CE    gb_27   
   CE    NZ    gb_21   
   NZ   HZ1    gb_2    
   NZ   HZ2    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    CE     ga_15   
   CD    CE    NZ     ga_15   
   CE    NZ   HZ1     ga_11   
   CE    NZ   HZ2     ga_11   
  HZ1    NZ   HZ2     ga_10   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    CE     gd_34   
   CG    CD    CE    NZ     gd_34   
   CD    CE    NZ   HZ1     gd_29   

[ LYSH ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     2
   CD   CH2     0.00000     2
   CE   CH2     0.12700     3
   NZ    NL     0.12900     3
  HZ1     H     0.24800     3
  HZ2     H     0.24800     3
  HZ3     H     0.24800     3
    C     C       0.450     4
    O     O      -0.450     4
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    CE    gb_27   
   CE    NZ    gb_21   
   NZ   HZ1    gb_2    
   NZ   HZ2    gb_2    
   NZ   HZ3    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    CE     ga_15   
   CD    CE    NZ     ga_15   
   CE    NZ   HZ1     ga_11   
   CE    NZ   HZ2     ga_11   
   CE    NZ   HZ3     ga_11   
  HZ1    NZ   HZ2     ga_10   
  HZ1    NZ   HZ3     ga_10   
  HZ2    NZ   HZ3     ga_10   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    CE     gd_34   
   CG    CD    CE    NZ     gd_34   
   CD    CE    NZ   HZ1     gd_29   

[ MET ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.24100     2
   SD     S    -0.48200     2
   CE   CH3     0.24100     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    SD    gb_32   
   SD    CE    gb_31   
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    SD     ga_16   
   CG    SD    CE     ga_4    
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG    SD     gd_34   
   CB    CG    SD    CE     gd_26   

[ PHE ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.00000     1
  CD1     C    -0.14000     2
  HD1    HC     0.14000     2
  CD2     C    -0.14000     3
  HD2    HC     0.14000     3
  CE1     C    -0.14000     4
  HE1    HC     0.14000     4
  CE2     C    -0.14000     5
  HE2    HC     0.14000     5
   CZ     C    -0.14000     6
   HZ    HC     0.14000     6
    C     C       0.450     7
    O     O      -0.450     7
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   CD1    gb_16   
   CG   CD2    gb_16   
  CD1   HD1    gb_3    
  CD1   CE1    gb_16   
  CD2   HD2    gb_3    
  CD2   CE2    gb_16   
  CE1   HE1    gb_3    
  CE1    CZ    gb_16   
  CE2   HE2    gb_3    
  CE2    CZ    gb_16   
   CZ    HZ    gb_3    
    C     O    gb_5    
    C    +N    gb_10   
 [ exclusions ]
;  ai    aj
   CB   HD1
   CB   HD2
   CB   CE1
   CB   CE2
   CG   HE1
   CG   HE2
   CG    CZ
  CD1   HD2
  CD1   CE2
  CD1    HZ
  HD1   CD2
  HD1   HE1
  HD1    CZ
  CD2   CE1
  CD2    HZ
  HD2   HE2
  HD2    CZ
  CE1   HE2
  HE1   CE2
  HE1    HZ
  HE2    HZ
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   CD1     ga_27   
   CB    CG   CD2     ga_27   
  CD1    CG   CD2     ga_27   
   CG   CD1   HD1     ga_25   
   CG   CD1   CE1     ga_27   
  HD1   CD1   CE1     ga_25   
   CG   CD2   HD2     ga_25   
   CG   CD2   CE2     ga_27   
  HD2   CD2   CE2     ga_25   
  CD1   CE1   HE1     ga_25   
  CD1   CE1    CZ     ga_27   
  HE1   CE1    CZ     ga_25   
  CD2   CE2   HE2     ga_25   
  CD2   CE2    CZ     ga_27   
  HE2   CE2    CZ     ga_25   
  CE1    CZ   CE2     ga_27   
  CE1    CZ    HZ     ga_25   
  CE2    CZ    HZ     ga_25   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   CD1   CD2    CB     gi_1    
   CG   CD1   CE1    CZ     gi_1    
   CG   CD2   CE2    CZ     gi_1    
  CD1    CG   CD2   CE2     gi_1    
  CD1    CG   CE1   HD1     gi_1    
  CD1   CE1    CZ   CE2     gi_1    
  CD2    CG   CD1   CE1     gi_1    
  CD2    CG   CE2   HD2     gi_1    
  CD2   CE2    CZ   CE1     gi_1    
  HE1   CD1    CZ   CE1     gi_1    
  HE2   CD2    CZ   CE2     gi_1    
   CZ   CE1   CE2    HZ     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG   CD1     gd_40   

[ PRO ]
 [ atoms ]
    N     N     0.00000     0
   CA   CH1     0.00000     1
   CB  CH2R     0.00000     1
   CG  CH2R     0.00000     2
   CD  CH2R     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N    CA    gb_21   
    N    CD    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N    CA     ga_31   
   -C     N    CD     ga_31   
   CA     N    CD     ga_21   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_13   
   CB    CG    CD     ga_13   
    N    CD    CG     ga_13   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA    CD     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA     N    CD    CG     gd_39   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG    CD     gd_34   
   CB    CG    CD     N     gd_34   

[ SER ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.26600     2
   OG    OA    -0.67400     2
   HG     H     0.40800     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    OG    gb_18   
   OG    HG    gb_1    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    OG     ga_13   
   CB    OG    HG     ga_12   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    OG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    OG    HG     gd_23   

[ THR ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH1     0.26600     2
  OG1    OA    -0.67400     2
  HG1     H     0.40800     2
  CG2   CH3     0.00000     3
    C     C       0.450     4
    O     O      -0.450     4
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB   OG1    gb_18   
   CB   CG2    gb_27   
  OG1   HG1    gb_1    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB   OG1     ga_13   
   CA    CB   CG2     ga_15   
  OG1    CB   CG2     ga_15   
   CB   OG1   HG1     ga_12   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CB   OG1   CG2    CA     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB   OG1     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB   OG1   HG1     gd_23   

[ TRP ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C    -0.21000     2
  CD1     C    -0.14000     2
  HD1    HC     0.14000     2
  CD2     C     0.00000     2
  NE1    NR    -0.10000     2
  HE1     H     0.31000     2
  CE2     C     0.00000     2
  CE3     C    -0.14000     3
  HE3    HC     0.14000     3
  CZ2     C    -0.14000     4
  HZ2    HC     0.14000     4
  CZ3     C    -0.14000     5
  HZ3    HC     0.14000     5
  CH2     C    -0.14000     6
  HH2    HC     0.14000     6
    C     C       0.450     7
    O     O      -0.450     7
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   CD1    gb_10   
   CG   CD2    gb_16   
  CD1   HD1    gb_3    
  CD1   NE1    gb_10   
  CD2   CE2    gb_16   
  CD2   CE3    gb_16   
  NE1   HE1    gb_2    
  NE1   CE2    gb_10   
  CE2   CZ2    gb_16   
  CE3   HE3    gb_3    
  CE3   CZ3    gb_16   
  CZ2   HZ2    gb_3    
  CZ2   CH2    gb_16   
  CZ3   HZ3    gb_3    
  CZ3   CH2    gb_16   
  CH2   HH2    gb_3    
    C     O    gb_5    
    C    +N    gb_10   
 [ exclusions ]
;  ai    aj
   CB   HD1
   CB   NE1
   CB   CE2
   CB   CE3
   CG   HE1
   CG   HE3
   CG   CZ2
   CG   CZ3
  CD1   CE3
  CD1   CZ2
  HD1   CD2
  HD1   HE1
  HD1   CE2
  CD2   HE1
  CD2   HZ2
  CD2   HZ3
  CD2   CH2
  NE1   CE3
  NE1   HZ2
  NE1   CH2
  HE1   CZ2
  CE2   HE3
  CE2   CZ3
  CE2   HH2
  CE3   CZ2
  CE3   HH2
  HE3   HZ3
  HE3   CH2
  CZ2   HZ3
  HZ2   CZ3
  HZ2   HH2
  HZ3   HH2
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   CD1     ga_37   
   CB    CG   CD2     ga_37   
  CD1    CG   CD2     ga_7    
   CG   CD1   HD1     ga_36   
   CG   CD1   NE1     ga_7    
  HD1   CD1   NE1     ga_36   
   CG   CD2   CE2     ga_7    
   CG   CD2   CE3     ga_39   
  CE2   CD2   CE3     ga_27   
  CD1   NE1   HE1     ga_36   
  CD1   NE1   CE2     ga_7    
  HE1   NE1   CE2     ga_36   
  CD2   CE2   NE1     ga_7    
  CD2   CE2   CZ2     ga_27   
  NE1   CE2   CZ2     ga_39   
  CD2   CE3   HE3     ga_25   
  CD2   CE3   CZ3     ga_27   
  HE3   CE3   CZ3     ga_25   
  CE2   CZ2   HZ2     ga_25   
  CE2   CZ2   CH2     ga_27   
  HZ2   CZ2   CH2     ga_25   
  CE3   CZ3   HZ3     ga_25   
  CE3   CZ3   CH2     ga_27   
  HZ3   CZ3   CH2     ga_25   
  CZ2   CH2   CZ3     ga_27   
  CZ2   CH2   HH2     ga_25   
  CZ3   CH2   HH2     ga_25   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   CD1   CD2    CB     gi_1    
   CG   CD1   NE1   CE2     gi_1    
   CG   CD2   CE2   NE1     gi_1    
  CD1    CG   CD2   CE2     gi_1    
  CD1    CG   NE1   HD1     gi_1    
  CD1   NE1   CE2   CD2     gi_1    
  CD2    CG   CD1   NE1     gi_1    
  CD2   CE2   CE3    CG     gi_1    
  CD2   CE2   CZ2   CH2     gi_1    
  CD2   CE3   CZ3   CH2     gi_1    
  NE1   CD1   CE2   HE1     gi_1    
  CE2   CD2   CE3   CZ3     gi_1    
  CE2   CD2   CZ2   NE1     gi_1    
  CE2   CZ2   CH2   CZ3     gi_1    
  CE3   CD2   CE2   CZ2     gi_1    
  CE3   CD2   CZ3   HE3     gi_1    
  CE3   CZ3   CH2   CZ2     gi_1    
  CZ2   CE2   CH2   HZ2     gi_1    
  CZ3   CE3   CH2   HZ3     gi_1    
  CH2   CZ2   CZ3   HH2     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG   CD2     gd_40   

[ TYR ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.00000     1
  CD1     C    -0.14000     2
  HD1    HC     0.14000     2
  CD2     C    -0.14000     3
  HD2    HC     0.14000     3
  CE1     C    -0.14000     4
  HE1    HC     0.14000     4
  CE2     C    -0.14000     5
  HE2    HC     0.14000     5
   CZ     C     0.20300     6
   OH    OA    -0.61100     6
   HH     H     0.40800     6
    C     C       0.450     7
    O     O      -0.450     7
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   CD1    gb_16   
   CG   CD2    gb_16   
  CD1   HD1    gb_3    
  CD1   CE1    gb_16   
  CD2   HD2    gb_3    
  CD2   CE2    gb_16   
  CE1   HE1    gb_3    
  CE1    CZ    gb_16   
  CE2   HE2    gb_3    
  CE2    CZ    gb_16   
   CZ    OH    gb_13   
   OH    HH    gb_1    
    C     O    gb_5    
    C    +N    gb_10   
 [ exclusions ]
;  ai    aj
   CB   HD1
   CB   HD2
   CB   CE1
   CB   CE2
   CG   HE1
   CG   HE2
   CG    CZ
  CD1   HD2
  CD1   CE2
  CD1    OH
  HD1   CD2
  HD1   HE1
  HD1    CZ
  CD2   CE1
  CD2    OH
  HD2   HE2
  HD2    CZ
  CE1   HE2
  HE1   CE2
  HE1    OH
  HE2    OH
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   CD1     ga_27   
   CB    CG   CD2     ga_27   
  CD1    CG   CD2     ga_27   
   CG   CD1   HD1     ga_25   
   CG   CD1   CE1     ga_27   
  HD1   CD1   CE1     ga_25   
   CG   CD2   HD2     ga_25   
   CG   CD2   CE2     ga_27   
  HD2   CD2   CE2     ga_25   
  CD1   CE1   HE1     ga_25   
  CD1   CE1    CZ     ga_27   
  HE1   CE1    CZ     ga_25   
  CD2   CE2   HE2     ga_25   
  CD2   CE2    CZ     ga_27   
  HE2   CE2    CZ     ga_25   
  CE1    CZ   CE2     ga_27   
  CE1    CZ    OH     ga_27   
  CE2    CZ    OH     ga_27   
   CZ    OH    HH     ga_12   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   CD1   CD2    CB     gi_1    
   CG   CD1   CE1    CZ     gi_1    
   CG   CD2   CE2    CZ     gi_1    
  CD1    CG   CD2   CE2     gi_1    
  CD1    CG   CE1   HD1     gi_1    
  CD1   CE1    CZ   CE2     gi_1    
  CD2    CG   CD1   CE1     gi_1    
  CD2    CG   CE2   HD2     gi_1    
  CD2   CE2    CZ   CE1     gi_1    
  HE1   CD1    CZ   CE1     gi_1    
  HE2   CD2    CZ   CE2     gi_1    
   CZ   CE1   CE2    OH     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CA    CB    CG   CD1     gd_40   
  CE1    CZ    OH    HH     gd_11   

[ VAL ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH1     0.00000     1
  CG1   CH3     0.00000     1
  CG2   CH3     0.00000     1
    C     C       0.450     2
    O     O      -0.450     2
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB   CG1    gb_27   
   CB   CG2    gb_27   
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB   CG1     ga_15   
   CA    CB   CG2     ga_15   
  CG1    CB   CG2     ga_15   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CA   CG1   CG2    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB   CG1     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009

[ DALA ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH3     0.00000     1
    C     C       0.450     2
    O     O      -0.450     2
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CB     N     C    CA     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42  ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   -C     N    CA     C     gd_43  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_44  ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45  ;backbone dihedral, changed by Ying Xue Sep 29. 2009 

[ ABU ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH3     0.00000     1
    C     C       0.450     2
    O     O      -0.450     2
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009  
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009 
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   

[ MEBMT ]
 [ atoms ]
    N     N     0.00000     0
   CN   CH3     0.00000     0
   CA   CH1     0.00000     1
   CB   CH1     0.26600     2
  OG1    OA    -0.67400     2
  HG1     H     0.40800     2
  CG2   CH1     0.00000     3
  CD1   CH3     0.00000     3
  CD2   CH2     0.00000     3
   CE   CR1     0.00000     4
   CZ   CR1     0.00000     4
   CH   CH3     0.00000     4
    C     C       0.450     5
    O     O      -0.450     5
 [ bonds ]
    N    CN    gb_21   
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB   OG1    gb_18   
   CB   CG2    gb_27   
  OG1   HG1    gb_1    
  CG2   CD1    gb_27   
  CG2   CD2    gb_27   
  CD2    CE    gb_27   
   CE    CZ    gb_10   
   CZ    CH    gb_27   
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N    CN     ga_22   
   -C     N    CA     ga_31   
   CN     N    CA     ga_30   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB   OG1     ga_13   
   CA    CB   CG2     ga_15   
  OG1    CB   CG2     ga_15   
   CB   OG1   HG1     ga_12   
   CB   CG2   CD1     ga_15   
   CB   CG2   CD2     ga_15   
  CD1   CG2   CD2     ga_15   
  CG2   CD2    CE     ga_15   
  CD2    CE    CZ     ga_27   
   CE    CZ    CH     ga_27   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA    CN     gi_1    
   CA     N     C    CB     gi_2    
   CB   OG1   CG2    CA     gi_2    
  CG2   CD1   CD2    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009 
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009  
    N    CA    CB   CG2     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009 
   CA    CB   OG1   HG1     gd_23   
   CA    CB   CG2   CD2     gd_34   
   CB   CG2   CD2    CE     gd_34   
  CG2   CD2    CE    CZ     gd_40   
  CD2    CE    CZ    CH     gd_14   

[ MELEU ]
 [ atoms ]
    N     N     0.00000     0
   CN   CH3     0.00000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH1     0.00000     2
  CD1   CH3     0.00000     2
  CD2   CH3     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N    CN    gb_21   
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   CD1    gb_27   
   CG   CD2    gb_27   
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N    CN     ga_22   
   -C     N    CA     ga_31   
   CN     N    CA     ga_30   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   CD1     ga_15   
   CB    CG   CD2     ga_15   
  CD1    CG   CD2     ga_15   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA    CN     gi_1    
   CA     N     C    CB     gi_2    
   CB   CD1   CD2    CG     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009  
   CA    CB    CG   CD1     gd_34   

[ MEVAL ]
 [ atoms ]
    N     N     0.00000     0
   CN   CH3     0.00000     0
   CA   CH1     0.00000     1
   CB   CH1     0.00000     1
  CG1   CH3     0.00000     1
  CG2   CH3     0.00000     1
    C     C       0.450     2
    O     O      -0.450     2
 [ bonds ]
    N    CN    gb_21   
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB   CG1    gb_27   
   CB   CG2    gb_27   
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N    CN     ga_22   
   -C     N    CA     ga_31   
   CN     N    CA     ga_30   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB   CG1     ga_15   
   CA    CB   CG2     ga_15   
  CG1    CB   CG2     ga_15   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA    CN     gi_1    
   CA     N     C    CB     gi_2    
   CA   CG1   CG2    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009 
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009 
    N    CA    CB   CG1     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009  

[ SAR ]
 [ atoms ]
    N     N     0.00000     0
   CN   CH3     0.00000     0
   CA   CH2     0.00000     1
    C     C       0.450     2
    O     O      -0.450     2
 [ bonds ]
    N    CN    gb_21   
    N    CA    gb_21   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N    CN     ga_22   
   -C     N    CA     ga_31   
   CN     N    CA     ga_30   
    N    CA     C     ga_13   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA    CN     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009  
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
[ DADE ]
 [ atoms ]
    P     P     0.99000     0
  O1P    OM    -0.63500     0
  O2P    OM    -0.63500     0
  O5*    OA    -0.36000     0
  C5*   CH2     0.00000     1
  C4*   CH1     0.16000     2
  O4*    OA    -0.36000     2
  C1*   CH1     0.20000     2
   N9    NR    -0.20000     3
   C4     C     0.20000     3
   N3    NR    -0.54000     4
   C2     C     0.44000     4
   H2    HC     0.10000     4
   N1    NR    -0.54000     5
   C6     C     0.54000     5
   N6    NT    -0.83000     6
  H61     H     0.41500     6
  H62     H     0.41500     6
   C5     C     0.00000     7
   N7    NR    -0.54000     7
   C8     C     0.44000     7
   H8    HC     0.10000     7
  C2*  CH2R     0.00000     8
  C3*   CH1       0.000     8
  O3*    OA      -0.360     9
 [ bonds ]
    P   O1P    gb_24   
    P   O2P    gb_24   
    P   O5*    gb_28   
  O5*   C5*    gb_20   
  C5*   C4*    gb_26   
  C4*   O4*    gb_20   
  C4*   C3*    gb_26   
  O4*   C1*    gb_20   
  C1*    N9    gb_22   
  C1*   C2*    gb_26   
   N9    C4    gb_10   
   N9    C8    gb_10   
   C4    N3    gb_12   
   C4    C5    gb_16   
   N3    C2    gb_7    
   C2    H2    gb_3    
   C2    N1    gb_7    
   N1    C6    gb_12   
   C6    N6    gb_9    
   C6    C5    gb_16   
   N6   H61    gb_2    
   N6   H62    gb_2    
   C5    N7    gb_10   
   N7    C8    gb_10   
   C8    H8    gb_3    
  C2*   C3*    gb_26   
  C3*   O3*    gb_20   
  O3*    +P    gb_28   
 [ exclusions ]
;  ai    aj
  C1*    N3
  C1*    C5
  C1*    N7
  C1*    H8
   N9    C2
   N9    C6
   C4    H2
   C4    N1
   C4    N6
   C4    H8
   N3    C6
   N3    N7
   N3    C8
   C2    N6
   C2    C5
   H2    C6
   N1    N7
   C6    C8
   N6    N7
  H61    N7
  H62    N7
   C5    H8
 [ angles ]
;  ai    aj    ak   gromos type
 -O3*     P   O1P     ga_14   
 -O3*     P   O2P     ga_14   
 -O3*     P   O5*     ga_5    
  O1P     P   O2P     ga_29   
  O1P     P   O5*     ga_14   
  O2P     P   O5*     ga_14   
    P   O5*   C5*     ga_26   
  O5*   C5*   C4*     ga_9    
  C5*   C4*   O4*     ga_9    
  C5*   C4*   C3*     ga_8    
  O4*   C4*   C3*     ga_9    
  C4*   O4*   C1*     ga_10   
  O4*   C1*    N9     ga_9    
  O4*   C1*   C2*     ga_9    
   N9   C1*   C2*     ga_9    
  C1*    N9    C4     ga_37   
  C1*    N9    C8     ga_37   
   C4    N9    C8     ga_7    
   N9    C4    N3     ga_39   
   N9    C4    C5     ga_7    
   N3    C4    C5     ga_27   
   C4    N3    C2     ga_27   
   N3    C2    H2     ga_25   
   N3    C2    N1     ga_27   
   H2    C2    N1     ga_25   
   C2    N1    C6     ga_27   
   N1    C6    N6     ga_27   
   N1    C6    C5     ga_27   
   N6    C6    C5     ga_27   
   C6    N6   H61     ga_23   
   C6    N6   H62     ga_23   
  H61    N6   H62     ga_24   
   C4    C5    C6     ga_27   
   C4    C5    N7     ga_7    
   C6    C5    N7     ga_39   
   C5    N7    C8     ga_7    
   N9    C8    N7     ga_7    
   N9    C8    H8     ga_36   
   N7    C8    H8     ga_36   
  C1*   C2*   C3*     ga_8    
  C4*   C3*   C2*     ga_8    
  C4*   C3*   O3*     ga_9    
  C2*   C3*   O3*     ga_9    
  C3*   O3*    +P     ga_26   
 [ impropers ]
;  ai    aj    ak    al   gromos type
  C1*    C4    C8    N9     gi_1    
   N9    C4    C5    N7     gi_1    
   C4    N9    N3    C5     gi_1    
   C4    N9    C8    N7     gi_1    
   C4    N3    C2    N1     gi_1    
   C4    C5    N7    C8     gi_1    
   N3    C4    C5    C6     gi_1    
   N3    C2    N1    C6     gi_1    
   C2    N3    H2    N1     gi_1    
   C2    N1    C6    C5     gi_1    
   N1    C6    C5    C4     gi_1    
   N6    N1    C5    C6     gi_1    
   N6   H61   H62    C6     gi_1    
   C5    C4    N3    C2     gi_1    
   C5    C6    N7    C4     gi_1    
   C5    N7    C8    N9     gi_1    
   C8    N9    C4    C5     gi_1    
   C8    N9    N7    H8     gi_1    
  C2*   O4*    N9   C1*     gi_2    
  C3*   C5*   O4*   C4*     gi_2    
  C3*   C2*   O3*   C4*     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
 -C3*  -O3*     P   O5*     gd_20   
 -C3*  -O3*     P   O5*     gd_27   
 -O3*     P   O5*   C5*     gd_20   
 -O3*     P   O5*   C5*     gd_27   
    P   O5*   C5*   C4*     gd_7    
  O5*   C5*   C4*   O4*     gd_8    
  O5*   C5*   C4*   O4*     gd_25   
  O5*   C5*   C4*   C3*     gd_17   
  O5*   C5*   C4*   C3*     gd_34   
  C3*   C4*   O4*   C1*     gd_29   
  C5*   C4*   C3*   C2*     gd_34   
  C5*   C4*   C3*   O3*     gd_17   
  O4*   C4*   C3*   C2*     gd_17   
  O4*   C4*   C3*   O3*     gd_18   
  C4*   O4*   C1*   C2*     gd_29   
  O4*   C1*    N9    C4     gd_16   
  O4*   C1*   C2*   C3*     gd_17   
  O4*   C1*   C2*   C3*     gd_34   
   C5    C6    N6   H61     gd_14   
  C1*   C2*   C3*   C4*     gd_34   
  C1*   C2*   C3*   O3*     gd_17   
  C4*   C3*   O3*    +P     gd_29   

[ DGUA ]
 [ atoms ]
    P     P     0.99000     0
  O1P    OM    -0.63500     0
  O2P    OM    -0.63500     0
  O5*    OA    -0.36000     0
  C5*   CH2     0.00000     1
  C4*   CH1     0.16000     2
  O4*    OA    -0.36000     2
  C1*   CH1     0.20000     2
   N9    NR    -0.20000     3
   C4     C     0.20000     3
   N3    NR    -0.54000     4
   C2     C     0.54000     4
   N2    NT    -0.83000     5
  H21     H     0.41500     5
  H22     H     0.41500     5
   N1    NR    -0.31000     6
   H1     H     0.31000     6
   C6     C     0.45000     7
   O6     O    -0.45000     7
   C5     C     0.00000     8
   N7    NR    -0.54000     8
   C8     C     0.44000     8
   H8    HC     0.10000     8
  C2*  CH2R     0.00000     9
  C3*   CH1       0.000     9
  O3*    OA      -0.360    10
 [ bonds ]
    P   O1P    gb_24   
    P   O2P    gb_24   
    P   O5*    gb_28   
  O5*   C5*    gb_20   
  C5*   C4*    gb_26   
  C4*   O4*    gb_20   
  C4*   C3*    gb_26   
  O4*   C1*    gb_20   
  C1*    N9    gb_22   
  C1*   C2*    gb_26   
   N9    C4    gb_10   
   N9    C8    gb_10   
   C4    N3    gb_12   
   C4    C5    gb_16   
   N3    C2    gb_12   
   C2    N2    gb_9    
   C2    N1    gb_17   
   N2   H21    gb_2    
   N2   H22    gb_2    
   N1    H1    gb_2    
   N1    C6    gb_17   
   C6    O6    gb_5    
   C6    C5    gb_16   
   C5    N7    gb_10   
   N7    C8    gb_10   
   C8    H8    gb_3    
  C2*   C3*    gb_26   
  C3*   O3*    gb_20   
  O3*    +P    gb_28   
 [ exclusions ]
;  ai    aj
  C1*    N3
  C1*    C5
  C1*    N7
  C1*    H8
   N9    C2
   N9    C6
   C4    N2
   C4    N1
   C4    O6
   C4    H8
   N3    H1
   N3    C6
   N3    N7
   N3    C8
   C2    O6
   C2    C5
   N2    H1
   N2    C6
   N1    N7
   H1    O6
   H1    C5
   C6    C8
   O6    N7
   C5    H8
 [ angles ]
;  ai    aj    ak   gromos type
 -O3*     P   O1P     ga_14   
 -O3*     P   O2P     ga_14   
 -O3*     P   O5*     ga_5    
  O1P     P   O2P     ga_29   
  O1P     P   O5*     ga_14   
  O2P     P   O5*     ga_14   
    P   O5*   C5*     ga_26   
  O5*   C5*   C4*     ga_9    
  C5*   C4*   O4*     ga_9    
  C5*   C4*   C3*     ga_8    
  O4*   C4*   C3*     ga_9    
  C4*   O4*   C1*     ga_10   
  O4*   C1*    N9     ga_9    
  O4*   C1*   C2*     ga_9    
   N9   C1*   C2*     ga_9    
  C1*    N9    C4     ga_37   
  C1*    N9    C8     ga_37   
   C4    N9    C8     ga_7    
   N9    C4    N3     ga_39   
   N9    C4    C5     ga_7    
   N3    C4    C5     ga_27   
   C4    N3    C2     ga_27   
   N3    C2    N2     ga_27   
   N3    C2    N1     ga_27   
   N2    C2    N1     ga_27   
   C2    N2   H21     ga_23   
   C2    N2   H22     ga_23   
  H21    N2   H22     ga_24   
   C2    N1    H1     ga_25   
   C2    N1    C6     ga_27   
   H1    N1    C6     ga_25   
   N1    C6    O6     ga_27   
   N1    C6    C5     ga_27   
   O6    C6    C5     ga_27   
   C4    C5    C6     ga_27   
   C4    C5    N7     ga_7    
   C6    C5    N7     ga_39   
   C5    N7    C8     ga_7    
   N9    C8    N7     ga_7    
   N9    C8    H8     ga_36   
   N7    C8    H8     ga_36   
  C1*   C2*   C3*     ga_8    
  C4*   C3*   C2*     ga_8    
  C4*   C3*   O3*     ga_9    
  C2*   C3*   O3*     ga_9    
  C3*   O3*    +P     ga_26   
 [ impropers ]
;  ai    aj    ak    al   gromos type
  C1*    C4    C8    N9     gi_1    
   N9    C4    C5    N7     gi_1    
   C4    N9    N3    C5     gi_1    
   C4    N9    C8    N7     gi_1    
   C4    N3    C2    N1     gi_1    
   C4    C5    N7    C8     gi_1    
   N3    C4    C5    C6     gi_1    
   N3    C2    N1    C6     gi_1    
   C2    N1    C6    C5     gi_1    
   N2    N3    N1    C2     gi_1    
   N2   H21   H22    C2     gi_1    
   N1    C6    C5    C4     gi_1    
   H1    C2    C6    N1     gi_1    
   O6    N1    C5    C6     gi_1    
   C5    C4    N3    C2     gi_1    
   C5    C6    N7    C4     gi_1    
   C5    N7    C8    N9     gi_1    
   C8    N9    C4    C5     gi_1    
   C8    N9    N7    H8     gi_1    
  C2*   O4*    N9   C1*     gi_2    
  C3*   C5*   O4*   C4*     gi_2    
  C3*   C2*   O3*   C4*     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
 -C3*  -O3*     P   O5*     gd_20   
 -C3*  -O3*     P   O5*     gd_27   
 -O3*     P   O5*   C5*     gd_20   
 -O3*     P   O5*   C5*     gd_27   
    P   O5*   C5*   C4*     gd_7    
  O5*   C5*   C4*   O4*     gd_8    
  O5*   C5*   C4*   O4*     gd_25   
  O5*   C5*   C4*   C3*     gd_17   
  O5*   C5*   C4*   C3*     gd_34   
  C3*   C4*   O4*   C1*     gd_29   
  C5*   C4*   C3*   C2*     gd_34   
  C5*   C4*   C3*   O3*     gd_17   
  O4*   C4*   C3*   C2*     gd_17   
  O4*   C4*   C3*   O3*     gd_18   
  C4*   O4*   C1*   C2*     gd_29   
  O4*   C1*    N9    C4     gd_16   
  O4*   C1*   C2*   C3*     gd_17   
  O4*   C1*   C2*   C3*     gd_34   
   N3    C2    N2   H21     gd_14   
  C1*   C2*   C3*   C4*     gd_34   
  C1*   C2*   C3*   O3*     gd_17   
  C4*   C3*   O3*    +P     gd_29   

[ DCYT ]
 [ atoms ]
    P     P     0.99000     0
  O1P    OM    -0.63500     0
  O2P    OM    -0.63500     0
  O5*    OA    -0.36000     0
  C5*   CH2     0.00000     1
  C4*   CH1     0.16000     2
  O4*    OA    -0.36000     2
  C1*   CH1     0.20000     2
   N1    NR    -0.20000     3
   C6     C     0.10000     3
   H6    HC     0.10000     3
   C2     C     0.45000     4
   O2     O    -0.45000     4
   N3    NR    -0.54000     5
   C4     C     0.54000     5
   N4    NT    -0.83000     6
  H41     H     0.41500     6
  H42     H     0.41500     6
   C5     C    -0.10000     7
   H5    HC     0.10000     7
  C2*  CH2R     0.00000     8
  C3*   CH1       0.000     8
  O3*    OA      -0.360     9
 [ bonds ]
    P   O1P    gb_24   
    P   O2P    gb_24   
    P   O5*    gb_28   
  O5*   C5*    gb_20   
  C5*   C4*    gb_26   
  C4*   O4*    gb_20   
  C4*   C3*    gb_26   
  O4*   C1*    gb_20   
  C1*    N1    gb_23   
  C1*   C2*    gb_26   
   N1    C6    gb_17   
   N1    C2    gb_17   
   C6    H6    gb_3    
   C6    C5    gb_16   
   C2    O2    gb_5    
   C2    N3    gb_12   
   N3    C4    gb_12   
   C4    N4    gb_9    
   C4    C5    gb_16   
   N4   H41    gb_2    
   N4   H42    gb_2    
   C5    H5    gb_3    
  C2*   C3*    gb_26   
  C3*   O3*    gb_20   
  O3*    +P    gb_28   
 [ exclusions ]
;  ai    aj
  C1*    H6
  C1*    O2
  C1*    N3
  C1*    C5
   N1    C4
   N1    H5
   C6    O2
   C6    N3
   C6    N4
   H6    C2
   H6    C4
   H6    H5
   C2    N4
   C2    C5
   O2    C4
   N3    H5
   N4    H5
 [ angles ]
;  ai    aj    ak   gromos type
 -O3*     P   O1P     ga_14   
 -O3*     P   O2P     ga_14   
 -O3*     P   O5*     ga_5    
  O1P     P   O2P     ga_29   
  O1P     P   O5*     ga_14   
  O2P     P   O5*     ga_14   
    P   O5*   C5*     ga_26   
  O5*   C5*   C4*     ga_9    
  C5*   C4*   O4*     ga_9    
  C5*   C4*   C3*     ga_8    
  O4*   C4*   C3*     ga_9    
  C4*   O4*   C1*     ga_10   
  O4*   C1*    N1     ga_9    
  O4*   C1*   C2*     ga_9    
   N1   C1*   C2*     ga_8    
  C1*    N1    C6     ga_27   
  C1*    N1    C2     ga_27   
   C6    N1    C2     ga_27   
   N1    C6    H6     ga_25   
   N1    C6    C5     ga_27   
   H6    C6    C5     ga_25   
   N1    C2    O2     ga_27   
   N1    C2    N3     ga_27   
   O2    C2    N3     ga_27   
   C2    N3    C4     ga_27   
   N3    C4    N4     ga_27   
   N3    C4    C5     ga_27   
   N4    C4    C5     ga_27   
   C4    N4   H41     ga_23   
   C4    N4   H42     ga_23   
  H41    N4   H42     ga_24   
   C6    C5    C4     ga_27   
   C6    C5    H5     ga_25   
   C4    C5    H5     ga_25   
  C1*   C2*   C3*     ga_8    
  C4*   C3*   C2*     ga_8    
  C4*   C3*   O3*     ga_9    
  C2*   C3*   O3*     ga_9    
  C3*   O3*    +P     ga_26   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   N1    C6    C2   C1*     gi_1    
   N1    C6    C5    C4     gi_1    
   N1    C2    N3    C4     gi_1    
   C6    N1    C2    N3     gi_1    
   C6    N1    C5    H6     gi_1    
   C2    N1    C6    C5     gi_1    
   C2    N3    C4    C5     gi_1    
   O2    N1    N3    C2     gi_1    
   N3    C4    C5    C6     gi_1    
   N4    N3    C5    C4     gi_1    
   N4   H41   H42    C4     gi_1    
   C5    C6    C4    H5     gi_1    
  C2*   O4*    N1   C1*     gi_2    
  C3*   C5*   O4*   C4*     gi_2    
  C3*   C2*   O3*   C4*     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
 -C3*  -O3*     P   O5*     gd_20   
 -C3*  -O3*     P   O5*     gd_27   
 -O3*     P   O5*   C5*     gd_20   
 -O3*     P   O5*   C5*     gd_27   
    P   O5*   C5*   C4*     gd_7    
  O5*   C5*   C4*   O4*     gd_8    
  O5*   C5*   C4*   O4*     gd_25   
  O5*   C5*   C4*   C3*     gd_17   
  O5*   C5*   C4*   C3*     gd_34   
  C3*   C4*   O4*   C1*     gd_29   
  C5*   C4*   C3*   C2*     gd_34   
  C5*   C4*   C3*   O3*     gd_17   
  O4*   C4*   C3*   C2*     gd_17   
  O4*   C4*   C3*   O3*     gd_18   
  C4*   O4*   C1*   C2*     gd_29   
  O4*   C1*    N1    C2     gd_16   
  O4*   C1*   C2*   C3*     gd_17   
  O4*   C1*   C2*   C3*     gd_34   
   N3    C4    N4   H41     gd_14   
  C1*   C2*   C3*   C4*     gd_34   
  C1*   C2*   C3*   O3*     gd_17   
  C4*   C3*   O3*    +P     gd_29   

[ DTHY ]
 [ atoms ]
    P     P     0.99000     0
  O1P    OM    -0.63500     0
  O2P    OM    -0.63500     0
  O5*    OA    -0.36000     0
  C5*   CH2     0.00000     1
  C4*   CH1     0.16000     2
  O4*    OA    -0.36000     2
  C1*   CH1     0.20000     2
   N1    NR    -0.20000     3
   C6     C     0.10000     3
   H6    HC     0.10000     3
   C2     C     0.45000     4
   O2     O    -0.45000     4
   N3    NR    -0.31000     5
   H3     H     0.31000     5
   C4     C     0.45000     6
   O4     O    -0.45000     6
   C5     C     0.00000     7
  C5M   CH3     0.00000     7
  C2*  CH2R     0.00000     8
  C3*   CH1       0.000     8
  O3*    OA      -0.360     9
 [ bonds ]
    P   O1P    gb_24   
    P   O2P    gb_24   
    P   O5*    gb_28   
  O5*   C5*    gb_20   
  C5*   C4*    gb_26   
  C4*   O4*    gb_20   
  C4*   C3*    gb_26   
  O4*   C1*    gb_20   
  C1*    N1    gb_23   
  C1*   C2*    gb_26   
   N1    C6    gb_17   
   N1    C2    gb_17   
   C6    H6    gb_3    
   C6    C5    gb_16   
   C2    O2    gb_5    
   C2    N3    gb_17   
   N3    H3    gb_2    
   N3    C4    gb_17   
   C4    O4    gb_5    
   C4    C5    gb_16   
   C5   C5M    gb_27   
  C2*   C3*    gb_26   
  C3*   O3*    gb_20   
  O3*    +P    gb_28   
 [ exclusions ]
;  ai    aj
  C1*    H6
  C1*    O2
  C1*    N3
  C1*    C5
   N1    H3
   N1    C4
   N1   C5M
   C6    O2
   C6    N3
   C6    O4
   H6    C2
   H6    C4
   H6   C5M
   C2    O4
   C2    C5
   O2    H3
   O2    C4
   N3   C5M
   H3    O4
   H3    C5
   O4   C5M
 [ angles ]
;  ai    aj    ak   gromos type
 -O3*     P   O1P     ga_14   
 -O3*     P   O2P     ga_14   
 -O3*     P   O5*     ga_5    
  O1P     P   O2P     ga_29   
  O1P     P   O5*     ga_14   
  O2P     P   O5*     ga_14   
    P   O5*   C5*     ga_26   
  O5*   C5*   C4*     ga_9    
  C5*   C4*   O4*     ga_9    
  C5*   C4*   C3*     ga_8    
  O4*   C4*   C3*     ga_9    
  C4*   O4*   C1*     ga_10   
  O4*   C1*    N1     ga_9    
  O4*   C1*   C2*     ga_9    
   N1   C1*   C2*     ga_8    
  C1*    N1    C6     ga_27   
  C1*    N1    C2     ga_27   
   C6    N1    C2     ga_27   
   N1    C6    H6     ga_25   
   N1    C6    C5     ga_27   
   H6    C6    C5     ga_25   
   N1    C2    O2     ga_27   
   N1    C2    N3     ga_27   
   O2    C2    N3     ga_27   
   C2    N3    H3     ga_25   
   C2    N3    C4     ga_27   
   H3    N3    C4     ga_25   
   N3    C4    O4     ga_27   
   N3    C4    C5     ga_27   
   O4    C4    C5     ga_27   
   C6    C5    C4     ga_27   
   C6    C5   C5M     ga_27   
   C4    C5   C5M     ga_27   
  C1*   C2*   C3*     ga_8    
  C4*   C3*   C2*     ga_8    
  C4*   C3*   O3*     ga_9    
  C2*   C3*   O3*     ga_9    
  C3*   O3*    +P     ga_26   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   N1    C6    C2   C1*     gi_1    
   N1    C6    C5    C4     gi_1    
   N1    C2    N3    C4     gi_1    
   C6    N1    C2    N3     gi_1    
   C6    N1    C5    H6     gi_1    
   C2    N1    C6    C5     gi_1    
   C2    N3    C4    C5     gi_1    
   O2    N1    N3    C2     gi_1    
   N3    C4    C5    C6     gi_1    
   H3    C2    C4    N3     gi_1    
   O4    N3    C5    C4     gi_1    
   C5    C6    C4   C5M     gi_1    
  C2*   O4*    N1   C1*     gi_2    
  C3*   C5*   O4*   C4*     gi_2    
  C3*   C2*   O3*   C4*     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
 -C3*  -O3*     P   O5*     gd_20   
 -C3*  -O3*     P   O5*     gd_27   
 -O3*     P   O5*   C5*     gd_20   
 -O3*     P   O5*   C5*     gd_27   
    P   O5*   C5*   C4*     gd_7    
  O5*   C5*   C4*   O4*     gd_8    
  O5*   C5*   C4*   O4*     gd_25   
  O5*   C5*   C4*   C3*     gd_17   
  O5*   C5*   C4*   C3*     gd_34   
  C3*   C4*   O4*   C1*     gd_29   
  C5*   C4*   C3*   C2*     gd_34   
  C5*   C4*   C3*   O3*     gd_17   
  O4*   C4*   C3*   C2*     gd_17   
  O4*   C4*   C3*   O3*     gd_18   
  C4*   O4*   C1*   C2*     gd_29   
  O4*   C1*    N1    C2     gd_16   
  O4*   C1*   C2*   C3*     gd_17   
  O4*   C1*   C2*   C3*     gd_34   
  C1*   C2*   C3*   C4*     gd_34   
  C1*   C2*   C3*   O3*     gd_17   
  C4*   C3*   O3*    +P     gd_29   

[ ADE ]
 [ atoms ]
    P     P     0.99000     0
  O1P    OM    -0.63500     0
  O2P    OM    -0.63500     0
  O5*    OA    -0.36000     0
  C5*   CH2     0.00000     1
  C4*   CH1     0.16000     2
  O4*    OA    -0.36000     2
  C1*   CH1     0.20000     2
   N9    NR    -0.20000     3
   C4     C     0.20000     3
   N3    NR    -0.54000     4
   C2     C     0.44000     4
   H2    HC     0.10000     4
   N1    NR    -0.54000     5
   C6     C     0.54000     5
   N6    NT    -0.83000     6
  H61     H     0.41500     6
  H62     H     0.41500     6
   C5     C     0.00000     7
   N7    NR    -0.54000     7
   C8     C     0.44000     7
   H8    HC     0.10000     7
  C2*   CH1     0.15000     8
  O2*    OA    -0.54800     8
  H2*     H     0.39800     8
  C3*   CH1       0.000     9
  O3*    OA      -0.360    10
 [ bonds ]
    P   O1P    gb_24   
    P   O2P    gb_24   
    P   O5*    gb_28   
  O5*   C5*    gb_20   
  C5*   C4*    gb_26   
  C4*   O4*    gb_20   
  C4*   C3*    gb_26   
  O4*   C1*    gb_20   
  C1*    N9    gb_22   
  C1*   C2*    gb_26   
   N9    C4    gb_10   
   N9    C8    gb_10   
   C4    N3    gb_12   
   C4    C5    gb_16   
   N3    C2    gb_7    
   C2    H2    gb_3    
   C2    N1    gb_7    
   N1    C6    gb_12   
   C6    N6    gb_9    
   C6    C5    gb_16   
   N6   H61    gb_2    
   N6   H62    gb_2    
   C5    N7    gb_10   
   N7    C8    gb_10   
   C8    H8    gb_3    
  C2*   O2*    gb_20   
  C2*   C3*    gb_26   
  O2*   H2*    gb_1    
  C3*   O3*    gb_20   
  O3*    +P    gb_28   
 [ exclusions ]
;  ai    aj
  C1*    N3
  C1*    C5
  C1*    N7
  C1*    H8
   N9    C2
   N9    C6
   C4    H2
   C4    N1
   C4    N6
   C4    H8
   N3    C6
   N3    N7
   N3    C8
   C2    N6
   C2    C5
   H2    C6
   N1    N7
   C6    C8
   N6    N7
  H61    N7
  H62    N7
   C5    H8
 [ angles ]
;  ai    aj    ak   gromos type
 -O3*     P   O1P     ga_14   
 -O3*     P   O2P     ga_14   
 -O3*     P   O5*     ga_5    
  O1P     P   O2P     ga_29   
  O1P     P   O5*     ga_14   
  O2P     P   O5*     ga_14   
    P   O5*   C5*     ga_26   
  O5*   C5*   C4*     ga_9    
  C5*   C4*   O4*     ga_9    
  C5*   C4*   C3*     ga_8    
  O4*   C4*   C3*     ga_9    
  C4*   O4*   C1*     ga_10   
  O4*   C1*    N9     ga_9    
  O4*   C1*   C2*     ga_9    
   N9   C1*   C2*     ga_9    
  C1*    N9    C4     ga_37   
  C1*    N9    C8     ga_37   
   C4    N9    C8     ga_7    
   N9    C4    N3     ga_39   
   N9    C4    C5     ga_7    
   N3    C4    C5     ga_27   
   C4    N3    C2     ga_27   
   N3    C2    H2     ga_25   
   N3    C2    N1     ga_27   
   H2    C2    N1     ga_25   
   C2    N1    C6     ga_27   
   N1    C6    N6     ga_27   
   N1    C6    C5     ga_27   
   N6    C6    C5     ga_27   
   C6    N6   H61     ga_23   
   C6    N6   H62     ga_23   
  H61    N6   H62     ga_24   
   C4    C5    C6     ga_27   
   C4    C5    N7     ga_7    
   C6    C5    N7     ga_39   
   C5    N7    C8     ga_7    
   N9    C8    N7     ga_7    
   N9    C8    H8     ga_36   
   N7    C8    H8     ga_36   
  C1*   C2*   O2*     ga_9    
  C1*   C2*   C3*     ga_8    
  O2*   C2*   C3*     ga_9    
  C2*   O2*   H2*     ga_12   
  C4*   C3*   C2*     ga_8    
  C4*   C3*   O3*     ga_9    
  C2*   C3*   O3*     ga_9    
  C3*   O3*    +P     ga_26   
 [ impropers ]
;  ai    aj    ak    al   gromos type
  C1*    C4    C8    N9     gi_1    
   N9    C4    C5    N7     gi_1    
   C4    N9    N3    C5     gi_1    
   C4    N9    C8    N7     gi_1    
   C4    N3    C2    N1     gi_1    
   C4    C5    N7    C8     gi_1    
   N3    C4    C5    C6     gi_1    
   N3    C2    N1    C6     gi_1    
   C2    N3    H2    N1     gi_1    
   C2    N1    C6    C5     gi_1    
   N1    C6    C5    C4     gi_1    
   N6    N1    C5    C6     gi_1    
   N6   H61   H62    C6     gi_1    
   C5    C4    N3    C2     gi_1    
   C5    C6    N7    C4     gi_1    
   C5    N7    C8    N9     gi_1    
   C8    N9    C4    C5     gi_1    
   C8    N9    N7    H8     gi_1    
  C2*   O4*    N9   C1*     gi_2    
  C2*   O2*   C3*   C1*     gi_2    
  C3*   C5*   O4*   C4*     gi_2    
  C3*   C2*   O3*   C4*     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
 -C3*  -O3*     P   O5*     gd_20   
 -C3*  -O3*     P   O5*     gd_27   
 -O3*     P   O5*   C5*     gd_20   
 -O3*     P   O5*   C5*     gd_27   
    P   O5*   C5*   C4*     gd_7    
  O5*   C5*   C4*   O4*     gd_8    
  O5*   C5*   C4*   O4*     gd_25   
  O5*   C5*   C4*   C3*     gd_17   
  O5*   C5*   C4*   C3*     gd_34   
  C3*   C4*   O4*   C1*     gd_29   
  C5*   C4*   C3*   C2*     gd_34   
  C5*   C4*   C3*   O3*     gd_17   
  O4*   C4*   C3*   C2*     gd_17   
  O4*   C4*   C3*   O3*     gd_18   
  C4*   O4*   C1*   C2*     gd_29   
  O4*   C1*    N9    C4     gd_16   
  O4*   C1*   C2*   O2*     gd_18   
  O4*   C1*   C2*   C3*     gd_17   
  O4*   C1*   C2*   C3*     gd_34   
   N9   C1*   C2*   O2*     gd_17   
   C5    C6    N6   H61     gd_14   
  C1*   C2*   O2*   H2*     gd_23   
  C1*   C2*   C3*   C4*     gd_34   
  C1*   C2*   C3*   O3*     gd_17   
  O2*   C2*   C3*   C4*     gd_17   
  O2*   C2*   C3*   O3*     gd_18   
  C4*   C3*   O3*    +P     gd_29   

[ GUA ]
 [ atoms ]
    P     P     0.99000     0
  O1P    OM    -0.63500     0
  O2P    OM    -0.63500     0
  O5*    OA    -0.36000     0
  C5*   CH2     0.00000     1
  C4*   CH1     0.16000     2
  O4*    OA    -0.36000     2
  C1*   CH1     0.20000     2
   N9    NR    -0.20000     3
   C4     C     0.20000     3
   N3    NR    -0.54000     4
   C2     C     0.54000     4
   N2    NT    -0.83000     5
  H21     H     0.41500     5
  H22     H     0.41500     5
   N1    NR    -0.31000     6
   H1     H     0.31000     6
   C6     C     0.45000     7
   O6     O    -0.45000     7
   C5     C     0.00000     8
   N7    NR    -0.54000     8
   C8     C     0.44000     8
   H8    HC     0.10000     8
  C2*   CH1     0.15000     9
  O2*    OA    -0.54800     9
  H2*     H     0.39800     9
  C3*   CH1       0.000    10
  O3*    OA      -0.360    11
 [ bonds ]
    P   O1P    gb_24   
    P   O2P    gb_24   
    P   O5*    gb_28   
  O5*   C5*    gb_20   
  C5*   C4*    gb_26   
  C4*   O4*    gb_20   
  C4*   C3*    gb_26   
  O4*   C1*    gb_20   
  C1*    N9    gb_22   
  C1*   C2*    gb_26   
   N9    C4    gb_10   
   N9    C8    gb_10   
   C4    N3    gb_12   
   C4    C5    gb_16   
   N3    C2    gb_12   
   C2    N2    gb_9    
   C2    N1    gb_17   
   N2   H21    gb_2    
   N2   H22    gb_2    
   N1    H1    gb_2    
   N1    C6    gb_17   
   C6    O6    gb_5    
   C6    C5    gb_16   
   C5    N7    gb_10   
   N7    C8    gb_10   
   C8    H8    gb_3    
  C2*   O2*    gb_20   
  C2*   C3*    gb_26   
  O2*   H2*    gb_1    
  C3*   O3*    gb_20   
  O3*    +P    gb_28   
 [ exclusions ]
;  ai    aj
  C1*    N3
  C1*    C5
  C1*    N7
  C1*    H8
   N9    C2
   N9    C6
   C4    N2
   C4    N1
   C4    O6
   C4    H8
   N3    H1
   N3    C6
   N3    N7
   N3    C8
   C2    O6
   C2    C5
   N2    H1
   N2    C6
   N1    N7
   H1    O6
   H1    C5
   C6    C8
   O6    N7
   C5    H8
 [ angles ]
;  ai    aj    ak   gromos type
 -O3*     P   O1P     ga_14   
 -O3*     P   O2P     ga_14   
 -O3*     P   O5*     ga_5    
  O1P     P   O2P     ga_29   
  O1P     P   O5*     ga_14   
  O2P     P   O5*     ga_14   
    P   O5*   C5*     ga_26   
  O5*   C5*   C4*     ga_9    
  C5*   C4*   O4*     ga_9    
  C5*   C4*   C3*     ga_8    
  O4*   C4*   C3*     ga_9    
  C4*   O4*   C1*     ga_10   
  O4*   C1*    N9     ga_9    
  O4*   C1*   C2*     ga_9    
   N9   C1*   C2*     ga_9    
  C1*    N9    C4     ga_37   
  C1*    N9    C8     ga_37   
   C4    N9    C8     ga_7    
   N9    C4    N3     ga_39   
   N9    C4    C5     ga_7    
   N3    C4    C5     ga_27   
   C4    N3    C2     ga_27   
   N3    C2    N2     ga_27   
   N3    C2    N1     ga_27   
   N2    C2    N1     ga_27   
   C2    N2   H21     ga_23   
   C2    N2   H22     ga_23   
  H21    N2   H22     ga_24   
   C2    N1    H1     ga_25   
   C2    N1    C6     ga_27   
   H1    N1    C6     ga_25   
   N1    C6    O6     ga_27   
   N1    C6    C5     ga_27   
   O6    C6    C5     ga_27   
   C4    C5    C6     ga_27   
   C4    C5    N7     ga_7    
   C6    C5    N7     ga_39   
   C5    N7    C8     ga_7    
   N9    C8    N7     ga_7    
   N9    C8    H8     ga_36   
   N7    C8    H8     ga_36   
  C1*   C2*   O2*     ga_9    
  C1*   C2*   C3*     ga_8    
  O2*   C2*   C3*     ga_9    
  C2*   O2*   H2*     ga_12   
  C4*   C3*   C2*     ga_8    
  C4*   C3*   O3*     ga_9    
  C2*   C3*   O3*     ga_9    
  C3*   O3*    +P     ga_26   
 [ impropers ]
;  ai    aj    ak    al   gromos type
  C1*    C4    C8    N9     gi_1    
   N9    C4    C5    N7     gi_1    
   C4    N9    N3    C5     gi_1    
   C4    N9    C8    N7     gi_1    
   C4    N3    C2    N1     gi_1    
   C4    C5    N7    C8     gi_1    
   N3    C4    C5    C6     gi_1    
   N3    C2    N1    C6     gi_1    
   C2    N1    C6    C5     gi_1    
   N2    N3    N1    C2     gi_1    
   N2   H21   H22    C2     gi_1    
   N1    C6    C5    C4     gi_1    
   H1    C2    C6    N1     gi_1    
   O6    N1    C5    C6     gi_1    
   C5    C4    N3    C2     gi_1    
   C5    C6    N7    C4     gi_1    
   C5    N7    C8    N9     gi_1    
   C8    N9    C4    C5     gi_1    
   C8    N9    N7    H8     gi_1    
  C2*   O4*    N9   C1*     gi_2    
  C2*   O2*   C3*   C1*     gi_2    
  C3*   C5*   O4*   C4*     gi_2    
  C3*   C2*   O3*   C4*     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
 -C3*  -O3*     P   O5*     gd_20   
 -C3*  -O3*     P   O5*     gd_27   
 -O3*     P   O5*   C5*     gd_20   
 -O3*     P   O5*   C5*     gd_27   
    P   O5*   C5*   C4*     gd_7    
  O5*   C5*   C4*   O4*     gd_8    
  O5*   C5*   C4*   O4*     gd_25   
  O5*   C5*   C4*   C3*     gd_17   
  O5*   C5*   C4*   C3*     gd_34   
  C3*   C4*   O4*   C1*     gd_29   
  C5*   C4*   C3*   C2*     gd_34   
  C5*   C4*   C3*   O3*     gd_17   
  O4*   C4*   C3*   C2*     gd_17   
  O4*   C4*   C3*   O3*     gd_18   
  C4*   O4*   C1*   C2*     gd_29   
  O4*   C1*    N9    C4     gd_16   
  O4*   C1*   C2*   O2*     gd_18   
  O4*   C1*   C2*   C3*     gd_17   
  O4*   C1*   C2*   C3*     gd_34   
   N9   C1*   C2*   O2*     gd_17   
   N3    C2    N2   H21     gd_14   
  C1*   C2*   O2*   H2*     gd_23   
  C1*   C2*   C3*   C4*     gd_34   
  C1*   C2*   C3*   O3*     gd_17   
  O2*   C2*   C3*   C4*     gd_17   
  O2*   C2*   C3*   O3*     gd_18   
  C4*   C3*   O3*    +P     gd_29   

[ CYT ]
 [ atoms ]
    P     P     0.99000     0
  O1P    OM    -0.63500     0
  O2P    OM    -0.63500     0
  O5*    OA    -0.36000     0
  C5*   CH2     0.00000     1
  C4*   CH1     0.16000     2
  O4*    OA    -0.36000     2
  C1*   CH1     0.20000     2
   N1    NR    -0.20000     3
   C6     C     0.10000     3
   H6    HC     0.10000     3
   C2     C     0.45000     4
   O2     O    -0.45000     4
   N3    NR    -0.54000     5
   C4     C     0.54000     5
   N4    NT    -0.83000     6
  H41     H     0.41500     6
  H42     H     0.41500     6
   C5     C    -0.10000     7
   H5    HC     0.10000     7
  C2*   CH1     0.15000     8
  O2*    OA    -0.54800     8
  H2*     H     0.39800     8
  C3*   CH1       0.000     9
  O3*    OA      -0.360    10
 [ bonds ]
    P   O1P    gb_24   
    P   O2P    gb_24   
    P   O5*    gb_28   
  O5*   C5*    gb_20   
  C5*   C4*    gb_26   
  C4*   O4*    gb_20   
  C4*   C3*    gb_26   
  O4*   C1*    gb_20   
  C1*    N1    gb_23   
  C1*   C2*    gb_26   
   N1    C6    gb_17   
   N1    C2    gb_17   
   C6    H6    gb_3    
   C6    C5    gb_16   
   C2    O2    gb_5    
   C2    N3    gb_12   
   N3    C4    gb_12   
   C4    N4    gb_9    
   C4    C5    gb_16   
   N4   H41    gb_2    
   N4   H42    gb_2    
   C5    H5    gb_3    
  C2*   O2*    gb_20   
  C2*   C3*    gb_26   
  O2*   H2*    gb_1    
  C3*   O3*    gb_20   
  O3*    +P    gb_28   
 [ exclusions ]
;  ai    aj
  C1*    H6
  C1*    O2
  C1*    N3
  C1*    C5
   N1    C4
   N1    H5
   C6    O2
   C6    N3
   C6    N4
   H6    C2
   H6    C4
   H6    H5
   C2    N4
   C2    C5
   O2    C4
   N3    H5
   N4    H5
 [ angles ]
;  ai    aj    ak   gromos type
 -O3*     P   O1P     ga_14   
 -O3*     P   O2P     ga_14   
 -O3*     P   O5*     ga_5    
  O1P     P   O2P     ga_29   
  O1P     P   O5*     ga_14   
  O2P     P   O5*     ga_14   
    P   O5*   C5*     ga_26   
  O5*   C5*   C4*     ga_9    
  C5*   C4*   O4*     ga_9    
  C5*   C4*   C3*     ga_8    
  O4*   C4*   C3*     ga_9    
  C4*   O4*   C1*     ga_10   
  O4*   C1*    N1     ga_9    
  O4*   C1*   C2*     ga_9    
   N1   C1*   C2*     ga_8    
  C1*    N1    C6     ga_27   
  C1*    N1    C2     ga_27   
   C6    N1    C2     ga_27   
   N1    C6    H6     ga_25   
   N1    C6    C5     ga_27   
   H6    C6    C5     ga_25   
   N1    C2    O2     ga_27   
   N1    C2    N3     ga_27   
   O2    C2    N3     ga_27   
   C2    N3    C4     ga_27   
   N3    C4    N4     ga_27   
   N3    C4    C5     ga_27   
   N4    C4    C5     ga_27   
   C4    N4   H41     ga_23   
   C4    N4   H42     ga_23   
  H41    N4   H42     ga_24   
   C6    C5    C4     ga_27   
   C6    C5    H5     ga_25   
   C4    C5    H5     ga_25   
  C1*   C2*   O2*     ga_9    
  C1*   C2*   C3*     ga_8    
  O2*   C2*   C3*     ga_9    
  C2*   O2*   H2*     ga_12   
  C4*   C3*   C2*     ga_8    
  C4*   C3*   O3*     ga_9    
  C2*   C3*   O3*     ga_9    
  C3*   O3*    +P     ga_26   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   N1    C6    C2   C1*     gi_1    
   N1    C6    C5    C4     gi_1    
   N1    C2    N3    C4     gi_1    
   C6    N1    C2    N3     gi_1    
   C6    N1    C5    H6     gi_1    
   C2    N1    C6    C5     gi_1    
   C2    N3    C4    C5     gi_1    
   O2    N1    N3    C2     gi_1    
   N3    C4    C5    C6     gi_1    
   N4    N3    C5    C4     gi_1    
   N4   H41   H42    C4     gi_1    
   C5    C6    C4    H5     gi_1    
  C2*   O4*    N1   C1*     gi_2    
  C2*   O2*   C3*   C1*     gi_2    
  C3*   C5*   O4*   C4*     gi_2    
  C3*   C2*   O3*   C4*     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
 -C3*  -O3*     P   O5*     gd_20   
 -C3*  -O3*     P   O5*     gd_27   
 -O3*     P   O5*   C5*     gd_20   
 -O3*     P   O5*   C5*     gd_27   
    P   O5*   C5*   C4*     gd_7    
  O5*   C5*   C4*   O4*     gd_8    
  O5*   C5*   C4*   O4*     gd_25   
  O5*   C5*   C4*   C3*     gd_17   
  O5*   C5*   C4*   C3*     gd_34   
  C3*   C4*   O4*   C1*     gd_29   
  C5*   C4*   C3*   C2*     gd_34   
  C5*   C4*   C3*   O3*     gd_17   
  O4*   C4*   C3*   C2*     gd_17   
  O4*   C4*   C3*   O3*     gd_18   
  C4*   O4*   C1*   C2*     gd_29   
  O4*   C1*    N1    C2     gd_16   
  O4*   C1*   C2*   O2*     gd_18   
  O4*   C1*   C2*   C3*     gd_17   
  O4*   C1*   C2*   C3*     gd_34   
   N1   C1*   C2*   O2*     gd_17   
   N3    C4    N4   H41     gd_14   
  C1*   C2*   O2*   H2*     gd_23   
  C1*   C2*   C3*   C4*     gd_34   
  C1*   C2*   C3*   O3*     gd_17   
  O2*   C2*   C3*   C4*     gd_17   
  O2*   C2*   C3*   O3*     gd_18   
  C4*   C3*   O3*    +P     gd_29   

[ URA ]
 [ atoms ]
    P     P     0.99000     0
  O1P    OM    -0.63500     0
  O2P    OM    -0.63500     0
  O5*    OA    -0.36000     0
  C5*   CH2     0.00000     1
  C4*   CH1     0.16000     2
  O4*    OA    -0.36000     2
  C1*   CH1     0.20000     2
   N1    NR    -0.20000     3
   C6     C     0.10000     3
   H6    HC     0.10000     3
   C2     C     0.45000     4
   O2     O    -0.45000     4
   N3    NR    -0.31000     5
   H3     H     0.31000     5
   C4     C     0.45000     6
   O4     O    -0.45000     6
   C5     C    -0.10000     7
   H5    HC     0.10000     7
  C2*   CH1     0.15000     8
  O2*    OA    -0.54800     8
  H2*     H     0.39800     8
  C3*   CH1       0.000     9
  O3*    OA      -0.360    10
 [ bonds ]
    P   O1P    gb_24   
    P   O2P    gb_24   
    P   O5*    gb_28   
  O5*   C5*    gb_20   
  C5*   C4*    gb_26   
  C4*   O4*    gb_20   
  C4*   C3*    gb_26   
  O4*   C1*    gb_20   
  C1*    N1    gb_23   
  C1*   C2*    gb_26   
   N1    C6    gb_17   
   N1    C2    gb_17   
   C6    H6    gb_3    
   C6    C5    gb_16   
   C2    O2    gb_5    
   C2    N3    gb_17   
   N3    H3    gb_2    
   N3    C4    gb_17   
   C4    O4    gb_5    
   C4    C5    gb_16   
   C5    H5    gb_3    
  C2*   O2*    gb_20   
  C2*   C3*    gb_26   
  O2*   H2*    gb_1    
  C3*   O3*    gb_20   
  O3*    +P    gb_28   
 [ exclusions ]
;  ai    aj
  C1*    H6
  C1*    O2
  C1*    N3
  C1*    C5
   N1    H3
   N1    C4
   N1    H5
   C6    O2
   C6    N3
   C6    O4
   H6    C2
   H6    C4
   H6    H5
   C2    O4
   C2    C5
   O2    H3
   O2    C4
   N3    H5
   H3    O4
   H3    C5
   O4    H5
   H5  -O3*
  O2*   O3*
 [ angles ]
;  ai    aj    ak   gromos type
 -O3*     P   O1P     ga_14   
 -O3*     P   O2P     ga_14   
 -O3*     P   O5*     ga_5    
  O1P     P   O2P     ga_29   
  O1P     P   O5*     ga_14   
  O2P     P   O5*     ga_14   
    P   O5*   C5*     ga_26   
  O5*   C5*   C4*     ga_9    
  C5*   C4*   O4*     ga_9    
  C5*   C4*   C3*     ga_8    
  O4*   C4*   C3*     ga_9    
  C4*   O4*   C1*     ga_10   
  O4*   C1*    N1     ga_9    
  O4*   C1*   C2*     ga_9    
   N1   C1*   C2*     ga_8    
  C1*    N1    C6     ga_27   
  C1*    N1    C2     ga_27   
   C6    N1    C2     ga_27   
   N1    C6    H6     ga_25   
   N1    C6    C5     ga_27   
   H6    C6    C5     ga_25   
   N1    C2    O2     ga_27   
   N1    C2    N3     ga_27   
   O2    C2    N3     ga_27   
   C2    N3    H3     ga_25   
   C2    N3    C4     ga_27   
   H3    N3    C4     ga_25   
   N3    C4    O4     ga_27   
   N3    C4    C5     ga_27   
   O4    C4    C5     ga_27   
   C6    C5    C4     ga_27   
   C6    C5    H5     ga_25   
   C4    C5    H5     ga_25   
  C1*   C2*   O2*     ga_9    
  C1*   C2*   C3*     ga_8    
  O2*   C2*   C3*     ga_9    
  C2*   O2*   H2*     ga_12   
  C4*   C3*   C2*     ga_8    
  C4*   C3*   O3*     ga_9    
  C2*   C3*   O3*     ga_9    
  C3*   O3*    +P     ga_26   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   N1    C6    C2   C1*     gi_1    
   N1    C6    C5    C4     gi_1    
   N1    C2    N3    C4     gi_1    
   C6    N1    C2    N3     gi_1    
   C6    N1    C5    H6     gi_1    
   C2    N1    C6    C5     gi_1    
   C2    N3    C4    C5     gi_1    
   O2    N1    N3    C2     gi_1    
   N3    C4    C5    C6     gi_1    
   H3    C2    C4    N3     gi_1    
   O4    N3    C5    C4     gi_1    
   C5    C6    C4    H5     gi_1    
  C2*   O4*    N1   C1*     gi_2    
  C2*   O2*   C3*   C1*     gi_2    
  C3*   C5*   O4*   C4*     gi_2    
  C3*   C2*   O3*   C4*     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
 -C3*  -O3*     P   O5*     gd_20   
 -C3*  -O3*     P   O5*     gd_27   
 -O3*     P   O5*   C5*     gd_20   
 -O3*     P   O5*   C5*     gd_27   
    P   O5*   C5*   C4*     gd_7    
  O5*   C5*   C4*   O4*     gd_8    
  O5*   C5*   C4*   O4*     gd_25   
  O5*   C5*   C4*   C3*     gd_17   
  O5*   C5*   C4*   C3*     gd_34   
  C3*   C4*   O4*   C1*     gd_29   
  C5*   C4*   C3*   C2*     gd_34   
  C5*   C4*   C3*   O3*     gd_17   
  O4*   C4*   C3*   C2*     gd_17   
  O4*   C4*   C3*   O3*     gd_18   
  C4*   O4*   C1*   C2*     gd_29   
  O4*   C1*    N1    C2     gd_16   
  O4*   C1*   C2*   O2*     gd_18   
  O4*   C1*   C2*   C3*     gd_17   
  O4*   C1*   C2*   C3*     gd_34   
   N1   C1*   C2*   O2*     gd_17   
  C1*   C2*   O2*   H2*     gd_23   
  C1*   C2*   C3*   C4*     gd_34   
  C1*   C2*   C3*   O3*     gd_17   
  O2*   C2*   C3*   C4*     gd_17   
  O2*   C2*   C3*   O3*     gd_18   
  C4*   C3*   O3*    +P     gd_29   

[ FMNO ]
 [ atoms ]
 FC9A     C     0.20000     0
 FN10    NR    -0.20000     0
FC10A     C     0.36000     1
  FN1    NR    -0.36000     1
  FC2     C     0.38000     2
  FO2     O    -0.38000     2
  FN3    NR    -0.28000     3
  FH3     H     0.28000     3
  FC4     C     0.38000     4
  FO4     O    -0.38000     4
 FC4A     C     0.18000     5
  FN5    NR    -0.28000     5
 FC5A     C     0.10000     5
  FC6   CR1     0.00000     6
  FC7     C     0.00000     7
 FCM7   CH3     0.00000     7
  FC8     C     0.00000     8
 FCM8   CH3     0.00000     8
  FC9   CR1     0.00000     9
  FCA   CH2     0.00000    10
  FCB   CH1     0.15000    11
  FOB    OA    -0.54800    11
  FHB     H     0.39800    11
  FCG   CH1     0.15000    12
  FOG    OA    -0.54800    12
  FHG     H     0.39800    12
  FCD   CH1     0.15000    13
  FOD    OA    -0.54800    13
  FHD     H     0.39800    13
  FCE   CH2     0.15000    14
  FOZ    OA    -0.36000    14
  FPH     P     0.63000    14
  FOH    OA    -0.54800    14
  FHH     H     0.39800    14
 FOT1    OM    -0.63500    14
 FOT2    OM    -0.63500    14
 [ bonds ]
 FC9A  FN10    gb_17   
 FC9A  FC5A    gb_16   
 FC9A   FC9    gb_16   
 FN10 FC10A    gb_17   
 FN10   FCA    gb_23   
FC10A   FN1    gb_12   
FC10A  FC4A    gb_16   
  FN1   FC2    gb_12   
  FC2   FO2    gb_5    
  FC2   FN3    gb_17   
  FN3   FH3    gb_2    
  FN3   FC4    gb_17   
  FC4   FO4    gb_5    
  FC4  FC4A    gb_16   
 FC4A   FN5    gb_12   
  FN5  FC5A    gb_12   
 FC5A   FC6    gb_16   
  FC6   FC7    gb_16   
  FC7  FCM7    gb_27   
  FC7   FC8    gb_16   
  FC8  FCM8    gb_27   
  FC8   FC9    gb_16   
  FCA   FCB    gb_27   
  FCB   FOB    gb_18   
  FCB   FCG    gb_27   
  FOB   FHB    gb_1    
  FCG   FOG    gb_18   
  FCG   FCD    gb_27   
  FOG   FHG    gb_1    
  FCD   FOD    gb_18   
  FCD   FCE    gb_27   
  FOD   FHD    gb_1    
  FCE   FOZ    gb_18   
  FOZ   FPH    gb_28   
  FPH   FOH    gb_28   
  FPH  FOT1    gb_24   
  FPH  FOT2    gb_24   
  FOH   FHH    gb_1    
 [ exclusions ]
;  ai    aj
 FC9A   FN1
 FC9A  FC4A
 FC9A   FC7
 FC9A  FCM8
 FN10   FC2
 FN10   FC4
 FN10   FN5
 FN10   FC6
 FN10   FC8
FC10A   FO2
FC10A   FN3
FC10A   FO4
FC10A  FC5A
FC10A   FC9
  FN1   FH3
  FN1   FC4
  FN1   FN5
  FN1   FCA
  FC2   FO4
  FC2  FC4A
  FO2   FH3
  FO2   FC4
  FN3   FN5
  FH3   FO4
  FH3  FC4A
  FC4  FC5A
  FO4   FN5
 FC4A   FC6
 FC4A   FCA
  FN5   FC7
  FN5   FC9
 FC5A  FCM7
 FC5A   FC8
 FC5A   FCA
  FC6  FCM8
  FC6   FC9
 FCM7  FCM8
 FCM7   FC9
  FC9   FCA
  FOZ   FHH
  FHH  FOT1
  FHH  FOT2
 [ angles ]
;  ai    aj    ak   gromos type
 FN10  FC9A  FC5A     ga_27   
 FN10  FC9A   FC9     ga_27   
 FC5A  FC9A   FC9     ga_27   
 FC9A  FN10 FC10A     ga_27   
 FC9A  FN10   FCA     ga_27   
FC10A  FN10   FCA     ga_27   
 FN10 FC10A   FN1     ga_27   
 FN10 FC10A  FC4A     ga_27   
  FN1 FC10A  FC4A     ga_27   
FC10A   FN1   FC2     ga_27   
  FN1   FC2   FO2     ga_27   
  FN1   FC2   FN3     ga_27   
  FO2   FC2   FN3     ga_27   
  FC2   FN3   FH3     ga_25   
  FC2   FN3   FC4     ga_27   
  FH3   FN3   FC4     ga_25   
  FN3   FC4   FO4     ga_27   
  FN3   FC4  FC4A     ga_27   
  FO4   FC4  FC4A     ga_27   
FC10A  FC4A   FC4     ga_27   
FC10A  FC4A   FN5     ga_27   
  FC4  FC4A   FN5     ga_27   
 FC4A   FN5  FC5A     ga_27   
 FC9A  FC5A   FN5     ga_27   
 FC9A  FC5A   FC6     ga_27   
  FN5  FC5A   FC6     ga_27   
 FC5A   FC6   FC7     ga_27   
  FC6   FC7  FCM7     ga_27   
  FC6   FC7   FC8     ga_27   
 FCM7   FC7   FC8     ga_27   
  FC7   FC8  FCM8     ga_27   
  FC7   FC8   FC9     ga_27   
 FCM8   FC8   FC9     ga_27   
 FC9A   FC9   FC8     ga_27   
 FN10   FCA   FCB     ga_15   
  FCA   FCB   FOB     ga_15   
  FCA   FCB   FCG     ga_15   
  FOB   FCB   FCG     ga_13   
  FCB   FOB   FHB     ga_12   
  FCB   FCG   FOG     ga_13   
  FCB   FCG   FCD     ga_15   
  FOG   FCG   FCD     ga_13   
  FCG   FOG   FHG     ga_12   
  FCG   FCD   FOD     ga_13   
  FCG   FCD   FCE     ga_15   
  FOD   FCD   FCE     ga_15   
  FCD   FOD   FHD     ga_12   
  FCD   FCE   FOZ     ga_15   
  FCE   FOZ   FPH     ga_26   
  FOZ   FPH   FOH     ga_5    
  FOZ   FPH  FOT1     ga_14   
  FOZ   FPH  FOT2     ga_14   
  FOH   FPH  FOT1     ga_14   
  FOH   FPH  FOT2     ga_14   
 FOT1   FPH  FOT2     ga_29   
  FPH   FOH   FHH     ga_12   
 [ impropers ]
;  ai    aj    ak    al   gromos type
 FC9A  FN10   FC9  FC5A     gi_1    
 FC9A  FC5A   FC6   FC7     gi_1    
 FN10  FC9A  FC5A   FN5     gi_1    
 FN10 FC10A  FC4A   FN5     gi_1    
FC10A   FN1   FC2   FN3     gi_1    
  FN1 FC10A  FC4A   FC4     gi_1    
  FN1   FC2   FN3   FC4     gi_1    
  FC2   FN1   FN3   FO2     gi_1    
  FC2   FN3   FC4  FC4A     gi_1    
  FN3   FC2   FC4   FH3     gi_1    
  FN3   FC4  FC4A FC10A     gi_1    
  FC4   FN3  FC4A   FO4     gi_1    
 FC4A  FN10   FN1 FC10A     gi_1    
 FC4A FC10A   FN1   FC2     gi_1    
 FC4A   FC4   FN5 FC10A     gi_1    
 FC5A  FC9A   FC9   FC8     gi_1    
 FC5A   FN5   FC6  FC9A     gi_1    
 FC5A   FC6   FC7   FC8     gi_1    
  FC6   FC7   FC8   FC9     gi_1    
  FC7   FC6   FC8  FCM7     gi_1    
  FC7   FC8   FC9  FC9A     gi_1    
  FC8   FC7   FC9  FCM8     gi_1    
  FC9  FC9A  FC5A   FC6     gi_1    
  FCB   FOB   FCG   FCA     gi_2    
  FCG   FOG   FCD   FCB     gi_2    
  FCD   FOD   FCE   FCG     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
 FC5A  FC9A  FN10 FC10A     gd_14   
 FC9A  FN10 FC10A  FC4A     gd_14   
 FC9A  FN10   FCA   FCB     gd_40   
FC10A  FC4A   FN5  FC5A     gd_14   
 FC4A   FN5  FC5A  FC9A     gd_14   
 FN10   FCA   FCB   FCG     gd_34   
  FCA   FCB   FOB   FHB     gd_23   
  FCA   FCB   FCG   FCD     gd_34   
  FCB   FCG   FOG   FHG     gd_23   
  FCB   FCG   FCD   FCE     gd_34   
  FCG   FCD   FOD   FHD     gd_23   
  FCG   FCD   FCE   FOZ     gd_34   
  FCD   FCE   FOZ   FPH     gd_29   
  FCE   FOZ   FPH   FOH     gd_19   
  FCE   FOZ   FPH   FOH     gd_22   
  FOZ   FPH   FOH   FHH     gd_19   
  FOZ   FPH   FOH   FHH     gd_22   

[ FMNS ]
 [ atoms ]
 FC9A     C     0.20000     0
 FN10    NR    -0.20000     0
FC10A     C     0.36000     1
  FN1    NR    -0.36000     1
  FC2     C     0.38000     2
  FO2     O    -0.38000     2
  FN3    NR    -0.28000     3
  FH3     H     0.28000     3
  FC4     C     0.38000     4
  FO4     O    -0.38000     4
 FC4A     C     0.00000     5
  FN5    NR    -0.28000     6
  FH5     H     0.28000     6
 FC5A     C     0.00000     7
  FC6   CR1     0.00000     8
  FC7     C     0.00000     9
 FCM7   CH3     0.00000     9
  FC8     C     0.00000    10
 FCM8   CH3     0.00000    10
  FC9   CR1     0.00000    11
  FCA   CH2     0.00000    12
  FCB   CH1     0.15000    13
  FOB    OA    -0.54800    13
  FHB     H     0.39800    13
  FCG   CH1     0.15000    14
  FOG    OA    -0.54800    14
  FHG     H     0.39800    14
  FCD   CH1     0.15000    15
  FOD    OA    -0.54800    15
  FHD     H     0.39800    15
  FCE   CH2     0.15000    16
  FOZ    OA    -0.36000    16
  FPH     P     0.63000    16
  FOH    OA    -0.54800    16
  FHH     H     0.39800    16
 FOT1    OM    -0.63500    16
 FOT2    OM    -0.63500    16
 [ bonds ]
 FC9A  FN10    gb_17   
 FC9A  FC5A    gb_16   
 FC9A   FC9    gb_16   
 FN10 FC10A    gb_17   
 FN10   FCA    gb_23   
FC10A   FN1    gb_12   
FC10A  FC4A    gb_16   
  FN1   FC2    gb_12   
  FC2   FO2    gb_5    
  FC2   FN3    gb_17   
  FN3   FH3    gb_2    
  FN3   FC4    gb_17   
  FC4   FO4    gb_5    
  FC4  FC4A    gb_16   
 FC4A   FN5    gb_17   
  FN5   FH5    gb_2    
  FN5  FC5A    gb_17   
 FC5A   FC6    gb_16   
  FC6   FC7    gb_16   
  FC7  FCM7    gb_27   
  FC7   FC8    gb_16   
  FC8  FCM8    gb_27   
  FC8   FC9    gb_16   
  FCA   FCB    gb_27   
  FCB   FOB    gb_18   
  FCB   FCG    gb_27   
  FOB   FHB    gb_1    
  FCG   FOG    gb_18   
  FCG   FCD    gb_27   
  FOG   FHG    gb_1    
  FCD   FOD    gb_18   
  FCD   FCE    gb_27   
  FOD   FHD    gb_1    
  FCE   FOZ    gb_18   
  FOZ   FPH    gb_28   
  FPH   FOH    gb_28   
  FPH  FOT1    gb_24   
  FPH  FOT2    gb_24   
  FOH   FHH    gb_1    
 [ exclusions ]
;  ai    aj
 FC9A   FN1
 FC9A  FC4A
 FC9A   FH5
 FC9A   FC7
 FC9A  FCM8
 FN10   FC2
 FN10   FC4
 FN10   FN5
 FN10   FC6
 FN10   FC8
FC10A   FO2
FC10A   FN3
FC10A   FO4
FC10A   FH5
FC10A  FC5A
FC10A   FC9
  FN1   FH3
  FN1   FC4
  FN1   FN5
  FN1   FCA
  FC2   FO4
  FC2  FC4A
  FO2   FH3
  FO2   FC4
  FN3   FN5
  FH3   FO4
  FH3  FC4A
  FC4   FH5
  FC4  FC5A
  FO4   FN5
 FC4A   FC6
 FC4A   FCA
  FN5   FC7
  FN5   FC9
  FH5   FC6
 FC5A  FCM7
 FC5A   FC8
 FC5A   FCA
  FC6  FCM8
  FC6   FC9
 FCM7  FCM8
 FCM7   FC9
  FC9   FCA
  FOZ   FHH
  FHH  FOT1
  FHH  FOT2
 [ angles ]
;  ai    aj    ak   gromos type
 FN10  FC9A  FC5A     ga_27   
 FN10  FC9A   FC9     ga_27   
 FC5A  FC9A   FC9     ga_27   
 FC9A  FN10 FC10A     ga_27   
 FC9A  FN10   FCA     ga_27   
FC10A  FN10   FCA     ga_27   
 FN10 FC10A   FN1     ga_27   
 FN10 FC10A  FC4A     ga_27   
  FN1 FC10A  FC4A     ga_27   
FC10A   FN1   FC2     ga_27   
  FN1   FC2   FO2     ga_27   
  FN1   FC2   FN3     ga_27   
  FO2   FC2   FN3     ga_27   
  FC2   FN3   FH3     ga_25   
  FC2   FN3   FC4     ga_27   
  FH3   FN3   FC4     ga_25   
  FN3   FC4   FO4     ga_27   
  FN3   FC4  FC4A     ga_27   
  FO4   FC4  FC4A     ga_27   
FC10A  FC4A   FC4     ga_27   
FC10A  FC4A   FN5     ga_27   
  FC4  FC4A   FN5     ga_27   
 FC4A   FN5   FH5     ga_25   
 FC4A   FN5  FC5A     ga_27   
  FH5   FN5  FC5A     ga_25   
 FC9A  FC5A   FN5     ga_27   
 FC9A  FC5A   FC6     ga_27   
  FN5  FC5A   FC6     ga_27   
 FC5A   FC6   FC7     ga_27   
  FC6   FC7  FCM7     ga_27   
  FC6   FC7   FC8     ga_27   
 FCM7   FC7   FC8     ga_27   
  FC7   FC8  FCM8     ga_27   
  FC7   FC8   FC9     ga_27   
 FCM8   FC8   FC9     ga_27   
 FC9A   FC9   FC8     ga_27   
 FN10   FCA   FCB     ga_15   
  FCA   FCB   FOB     ga_15   
  FCA   FCB   FCG     ga_15   
  FOB   FCB   FCG     ga_13   
  FCB   FOB   FHB     ga_12   
  FCB   FCG   FOG     ga_13   
  FCB   FCG   FCD     ga_15   
  FOG   FCG   FCD     ga_13   
  FCG   FOG   FHG     ga_12   
  FCG   FCD   FOD     ga_13   
  FCG   FCD   FCE     ga_15   
  FOD   FCD   FCE     ga_15   
  FCD   FOD   FHD     ga_12   
  FCD   FCE   FOZ     ga_15   
  FCE   FOZ   FPH     ga_26   
  FOZ   FPH   FOH     ga_5    
  FOZ   FPH  FOT1     ga_14   
  FOZ   FPH  FOT2     ga_14   
  FOH   FPH  FOT1     ga_14   
  FOH   FPH  FOT2     ga_14   
 FOT1   FPH  FOT2     ga_29   
  FPH   FOH   FHH     ga_12   
 [ impropers ]
;  ai    aj    ak    al   gromos type
 FC9A  FN10   FC9  FC5A     gi_1    
 FC9A  FC5A   FC6   FC7     gi_1    
 FN10  FC9A  FC5A   FN5     gi_1    
 FN10 FC10A  FC4A   FN5     gi_1    
FC10A   FN1   FC2   FN3     gi_1    
  FN1 FC10A  FC4A   FC4     gi_1    
  FN1   FC2   FN3   FC4     gi_1    
  FC2   FN1   FN3   FO2     gi_1    
  FC2   FN3   FC4  FC4A     gi_1    
  FN3   FC2   FC4   FH3     gi_1    
  FN3   FC4  FC4A FC10A     gi_1    
  FC4   FN3  FC4A   FO4     gi_1    
 FC4A  FN10   FN1 FC10A     gi_1    
 FC4A FC10A   FN1   FC2     gi_1    
 FC4A   FC4   FN5 FC10A     gi_1    
 FC5A  FC9A   FC9   FC8     gi_1    
 FC5A   FN5   FC6  FC9A     gi_1    
 FC5A   FC6   FC7   FC8     gi_1    
  FC6   FC7   FC8   FC9     gi_1    
  FC7   FC6   FC8  FCM7     gi_1    
  FC7   FC8   FC9  FC9A     gi_1    
  FC8   FC7   FC9  FCM8     gi_1    
  FC9  FC9A  FC5A   FC6     gi_1    
  FCB   FOB   FCG   FCA     gi_2    
  FCG   FOG   FCD   FCB     gi_2    
  FCD   FOD   FCE   FCG     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
 FC5A  FC9A  FN10 FC10A     gd_14   
 FC9A  FN10 FC10A  FC4A     gd_14   
 FC9A  FN10   FCA   FCB     gd_40   
FC10A  FC4A   FN5  FC5A     gd_14   
 FC4A   FN5  FC5A  FC9A     gd_14   
 FN10   FCA   FCB   FCG     gd_34   
  FCA   FCB   FOB   FHB     gd_23   
  FCA   FCB   FCG   FCD     gd_34   
  FCB   FCG   FOG   FHG     gd_23   
  FCB   FCG   FCD   FCE     gd_34   
  FCG   FCD   FOD   FHD     gd_23   
  FCG   FCD   FCE   FOZ     gd_34   
  FCD   FCE   FOZ   FPH     gd_29   
  FCE   FOZ   FPH   FOH     gd_19   
  FCE   FOZ   FPH   FOH     gd_22   
  FOZ   FPH   FOH   FHH     gd_19   
  FOZ   FPH   FOH   FHH     gd_22   

[ FMNR ]
 [ atoms ]
 FC9A     C     0.10000     0
 FN10    NR    -0.20000     0
FC10A     C     0.10000     0
  FN1    NR    -0.28000     1
  FH1     H     0.28000     1
  FC2     C     0.38000     2
  FO2     O    -0.38000     2
  FN3    NR    -0.28000     3
  FH3     H     0.28000     3
  FC4     C     0.38000     4
  FO4     O    -0.38000     4
 FC4A     C     0.00000     5
  FN5    NR    -0.28000     6
  FH5     H     0.28000     6
 FC5A     C     0.00000     7
  FC6   CR1     0.00000     8
  FC7     C     0.00000     9
 FCM7   CH3     0.00000     9
  FC8     C     0.00000    10
 FCM8   CH3     0.00000    10
  FC9   CR1     0.00000    11
  FCA   CH2     0.00000    12
  FCB   CH1     0.15000    13
  FOB    OA    -0.54800    13
  FHB     H     0.39800    13
  FCG   CH1     0.15000    14
  FOG    OA    -0.54800    14
  FHG     H     0.39800    14
  FCD   CH1     0.15000    15
  FOD    OA    -0.54800    15
  FHD     H     0.39800    15
  FCE   CH2     0.15000    16
  FOZ    OA    -0.36000    16
  FPH     P     0.63000    16
  FOH    OA    -0.54800    16
  FHH     H     0.39800    16
 FOT1    OM    -0.63500    16
 FOT2    OM    -0.63500    16
 [ bonds ]
 FC9A  FN10    gb_17   
 FC9A  FC5A    gb_16   
 FC9A   FC9    gb_16   
 FN10 FC10A    gb_17   
 FN10   FCA    gb_23   
FC10A   FN1    gb_17   
FC10A  FC4A    gb_16   
  FN1   FH1    gb_2    
  FN1   FC2    gb_17   
  FC2   FO2    gb_15   
  FC2   FN3    gb_17   
  FN3   FH3    gb_2    
  FN3   FC4    gb_17   
  FC4   FO4    gb_5    
  FC4  FC4A    gb_16   
 FC4A   FN5    gb_17   
  FN5   FH5    gb_2    
  FN5  FC5A    gb_17   
 FC5A   FC6    gb_16   
  FC6   FC7    gb_16   
  FC7  FCM7    gb_27   
  FC7   FC8    gb_16   
  FC8  FCM8    gb_27   
  FC8   FC9    gb_16   
  FCA   FCB    gb_27   
  FCB   FOB    gb_18   
  FCB   FCG    gb_27   
  FOB   FHB    gb_1    
  FCG   FOG    gb_18   
  FCG   FCD    gb_27   
  FOG   FHG    gb_1    
  FCD   FOD    gb_18   
  FCD   FCE    gb_27   
  FOD   FHD    gb_1    
  FCE   FOZ    gb_18   
  FOZ   FPH    gb_28   
  FPH   FOH    gb_28   
  FPH  FOT1    gb_24   
  FPH  FOT2    gb_24   
  FOH   FHH    gb_1    
 [ exclusions ]
;  ai    aj
 FC9A   FN1
 FC9A  FC4A
 FC9A   FH5
 FC9A   FC7
 FC9A  FCM8
 FN10   FH1
 FN10   FC2
 FN10   FC4
 FN10   FN5
 FN10   FC6
 FN10   FC8
FC10A   FO2
FC10A   FN3
FC10A   FO4
FC10A   FH5
FC10A  FC5A
FC10A   FC9
  FN1   FH3
  FN1   FC4
  FN1   FN5
  FN1   FCA
  FH1   FO2
  FH1   FN3
  FH1  FC4A
  FC2   FO4
  FC2  FC4A
  FO2   FH3
  FO2   FC4
  FN3   FN5
  FH3   FO4
  FH3  FC4A
  FC4   FH5
  FC4  FC5A
  FO4   FN5
 FC4A   FC6
 FC4A   FCA
  FN5   FC7
  FN5   FC9
  FH5   FC6
 FC5A  FCM7
 FC5A   FC8
 FC5A   FCA
  FC6  FCM8
  FC6   FC9
 FCM7  FCM8
 FCM7   FC9
  FC9   FCA
  FOZ   FHH
  FHH  FOT1
  FHH  FOT2
 FOT1    +N
 [ angles ]
;  ai    aj    ak   gromos type
 FN10  FC9A  FC5A     ga_27   
 FN10  FC9A   FC9     ga_27   
 FC5A  FC9A   FC9     ga_27   
 FC9A  FN10 FC10A     ga_27   
 FC9A  FN10   FCA     ga_27   
FC10A  FN10   FCA     ga_27   
 FN10 FC10A   FN1     ga_27   
 FN10 FC10A  FC4A     ga_27   
  FN1 FC10A  FC4A     ga_27   
FC10A   FN1   FH1     ga_25   
FC10A   FN1   FC2     ga_27   
  FH1   FN1   FC2     ga_25   
  FN1   FC2   FO2     ga_27   
  FN1   FC2   FN3     ga_27   
  FO2   FC2   FN3     ga_27   
  FC2   FN3   FH3     ga_25   
  FC2   FN3   FC4     ga_27   
  FH3   FN3   FC4     ga_25   
  FN3   FC4   FO4     ga_27   
  FN3   FC4  FC4A     ga_27   
  FO4   FC4  FC4A     ga_27   
FC10A  FC4A   FC4     ga_27   
FC10A  FC4A   FN5     ga_27   
  FC4  FC4A   FN5     ga_27   
 FC4A   FN5   FH5     ga_25   
 FC4A   FN5  FC5A     ga_27   
  FH5   FN5  FC5A     ga_25   
 FC9A  FC5A   FN5     ga_27   
 FC9A  FC5A   FC6     ga_27   
  FN5  FC5A   FC6     ga_27   
 FC5A   FC6   FC7     ga_27   
  FC6   FC7  FCM7     ga_27   
  FC6   FC7   FC8     ga_27   
 FCM7   FC7   FC8     ga_27   
  FC7   FC8  FCM8     ga_27   
  FC7   FC8   FC9     ga_27   
 FCM8   FC8   FC9     ga_27   
 FC9A   FC9   FC8     ga_27   
 FN10   FCA   FCB     ga_15   
  FCA   FCB   FOB     ga_15   
  FCA   FCB   FCG     ga_15   
  FOB   FCB   FCG     ga_13   
  FCB   FOB   FHB     ga_12   
  FCB   FCG   FOG     ga_13   
  FCB   FCG   FCD     ga_15   
  FOG   FCG   FCD     ga_13   
  FCG   FOG   FHG     ga_12   
  FCG   FCD   FOD     ga_13   
  FCG   FCD   FCE     ga_15   
  FOD   FCD   FCE     ga_15   
  FCD   FOD   FHD     ga_12   
  FCD   FCE   FOZ     ga_15   
  FCE   FOZ   FPH     ga_26   
  FOZ   FPH   FOH     ga_5    
  FOZ   FPH  FOT1     ga_14   
  FOZ   FPH  FOT2     ga_14   
  FOH   FPH  FOT1     ga_14   
  FOH   FPH  FOT2     ga_14   
 FOT1   FPH  FOT2     ga_29   
  FPH   FOH   FHH     ga_12   
 [ impropers ]
;  ai    aj    ak    al   gromos type
 FC9A  FN10   FC9  FC5A     gi_1    
 FC9A  FC5A   FC6   FC7     gi_1    
 FN10  FC9A  FC5A   FN5     gi_1    
 FN10 FC10A  FC4A   FN5     gi_1    
FC10A   FN1   FC2   FN3     gi_1    
  FN1 FC10A   FC2   FH1     gi_1    
  FN1 FC10A  FC4A   FC4     gi_1    
  FN1   FC2   FN3   FC4     gi_1    
  FC2   FN1   FN3   FO2     gi_1    
  FC2   FN3   FC4  FC4A     gi_1    
  FN3   FC2   FC4   FH3     gi_1    
  FN3   FC4  FC4A FC10A     gi_1    
  FC4   FN3  FC4A   FO4     gi_1    
 FC4A  FN10   FN1 FC10A     gi_1    
 FC4A FC10A   FN1   FC2     gi_1    
 FC4A   FC4   FN5 FC10A     gi_1    
 FC5A  FC9A   FC9   FC8     gi_1    
 FC5A   FN5   FC6  FC9A     gi_1    
 FC5A   FC6   FC7   FC8     gi_1    
  FC6   FC7   FC8   FC9     gi_1    
  FC7   FC6   FC8  FCM7     gi_1    
  FC7   FC8   FC9  FC9A     gi_1    
  FC8   FC7   FC9  FCM8     gi_1    
  FC9  FC9A  FC5A   FC6     gi_1    
  FCB   FOB   FCG   FCA     gi_2    
  FCG   FOG   FCD   FCB     gi_2    
  FCD   FOD   FCE   FCG     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
 FC5A  FC9A  FN10 FC10A     gd_14   
 FC9A  FN10 FC10A  FC4A     gd_14   
 FC9A  FN10   FCA   FCB     gd_40   
FC10A  FC4A   FN5  FC5A     gd_14   
 FC4A   FN5  FC5A  FC9A     gd_14   
 FN10   FCA   FCB   FCG     gd_34   
  FCA   FCB   FOB   FHB     gd_23   
  FCA   FCB   FCG   FCD     gd_34   
  FCB   FCG   FOG   FHG     gd_23   
  FCB   FCG   FCD   FCE     gd_34   
  FCG   FCD   FOD   FHD     gd_23   
  FCG   FCD   FCE   FOZ     gd_34   
  FCD   FCE   FOZ   FPH     gd_29   
  FCE   FOZ   FPH   FOH     gd_19   
  FCE   FOZ   FPH   FOH     gd_22   
  FOZ   FPH   FOH   FHH     gd_19   
  FOZ   FPH   FOH   FHH     gd_22   

[ PFN ]
 [ atoms ]
 FC9A     C     0.00000     0
 FC10   CR1     0.00000     0
FC10A     C     0.00000     0
  FC1   CR1     0.00000     1
  FC2   CR1     0.00000     1
  FC3     C     0.00000     2
  FN3    NT    -0.83000     3
 FH31     H     0.41500     3
 FH32     H     0.41500     3
  FC4   CR1     0.00000     4
 FC4A     C     0.15000     5
  FN5    NR     0.28500     5
  FH5     H     0.41500     5
 FC5A     C     0.15000     5
  FC6   CR1     0.00000     6
  FC7     C     0.00000     7
  FN7    NT    -0.83000     8
 FH71     H     0.41500     8
 FH72     H     0.41500     8
  FC8   CR1     0.00000     9
  FC9   CR1     0.00000     9
 [ bonds ]
 FC9A  FC10    gb_16   
 FC9A  FC5A    gb_16   
 FC9A   FC9    gb_16   
 FC10 FC10A    gb_16   
FC10A   FC1    gb_16   
FC10A  FC4A    gb_16   
  FC1   FC2    gb_16   
  FC2   FC3    gb_16   
  FC3   FN3    gb_9    
  FC3   FC4    gb_16   
  FN3  FH31    gb_2    
  FN3  FH32    gb_2    
  FC4  FC4A    gb_16   
 FC4A   FN5    gb_17   
  FN5   FH5    gb_2    
  FN5  FC5A    gb_17   
 FC5A   FC6    gb_16   
  FC6   FC7    gb_16   
  FC7   FN7    gb_9    
  FC7   FC8    gb_16   
  FN7  FH71    gb_2    
  FN7  FH72    gb_2    
  FC8   FC9    gb_16   
 [ exclusions ]
;  ai    aj
 FC9A   FC1
 FC9A  FC4A
 FC9A   FH5
 FC9A   FC7
 FC10   FC2
 FC10   FC4
 FC10   FN5
 FC10   FC6
 FC10   FC8
FC10A   FC3
FC10A   FH5
FC10A  FC5A
FC10A   FC9
  FC1   FN3
  FC1   FC4
  FC1   FN5
  FC2  FC4A
  FC3   FN5
  FN3  FC4A
  FC4   FH5
  FC4  FC5A
 FC4A   FC6
  FN5   FC7
  FN5   FC9
  FH5   FC6
 FC5A   FN7
 FC5A   FC8
  FC6   FC9
  FN7   FC9
 [ angles ]
;  ai    aj    ak   gromos type
 FC10  FC9A  FC5A     ga_27   
 FC10  FC9A   FC9     ga_27   
 FC5A  FC9A   FC9     ga_27   
 FC9A  FC10 FC10A     ga_27   
 FC10 FC10A   FC1     ga_27   
 FC10 FC10A  FC4A     ga_27   
  FC1 FC10A  FC4A     ga_27   
FC10A   FC1   FC2     ga_27   
  FC1   FC2   FC3     ga_27   
  FC2   FC3   FN3     ga_27   
  FC2   FC3   FC4     ga_27   
  FN3   FC3   FC4     ga_27   
  FC3   FN3  FH31     ga_23   
  FC3   FN3  FH32     ga_23   
 FH31   FN3  FH32     ga_24   
  FC3   FC4  FC4A     ga_27   
FC10A  FC4A   FC4     ga_27   
FC10A  FC4A   FN5     ga_27   
  FC4  FC4A   FN5     ga_27   
 FC4A   FN5   FH5     ga_25   
 FC4A   FN5  FC5A     ga_27   
  FH5   FN5  FC5A     ga_25   
 FC9A  FC5A   FN5     ga_27   
 FC9A  FC5A   FC6     ga_27   
  FN5  FC5A   FC6     ga_27   
 FC5A   FC6   FC7     ga_27   
  FC6   FC7   FN7     ga_27   
  FC6   FC7   FC8     ga_27   
  FN7   FC7   FC8     ga_27   
  FC7   FN7  FH71     ga_23   
  FC7   FN7  FH72     ga_23   
 FH71   FN7  FH72     ga_24   
  FC7   FC8   FC9     ga_27   
 FC9A   FC9   FC8     ga_27   
 [ impropers ]
;  ai    aj    ak    al   gromos type
 FC9A  FC10 FC10A  FC4A     gi_1    
 FC9A  FC10   FC9  FC5A     gi_1    
 FC9A  FC5A   FC6   FC7     gi_1    
 FC10  FC9A  FC5A   FN5     gi_1    
 FC10 FC10A  FC4A   FN5     gi_1    
FC10A   FC1   FC2   FC3     gi_1    
FC10A  FC4A   FN5  FC5A     gi_1    
  FC1 FC10A  FC4A   FC4     gi_1    
  FC1   FC2   FC3   FC4     gi_1    
  FC2   FC3   FC4  FC4A     gi_1    
  FC3   FC2   FC4   FN3     gi_1    
  FC3   FC4  FC4A FC10A     gi_1    
  FN3  FH31  FH32   FC3     gi_1    
 FC4A  FC10   FC1 FC10A     gi_1    
 FC4A FC10A   FC1   FC2     gi_1    
 FC4A   FC4   FN5 FC10A     gi_1    
 FC4A   FN5  FC5A  FC9A     gi_1    
  FN5  FC4A  FC5A   FH5     gi_1    
 FC5A  FC9A  FC10 FC10A     gi_1    
 FC5A  FC9A   FC9   FC8     gi_1    
 FC5A   FN5   FC6  FC9A     gi_1    
 FC5A   FC6   FC7   FC8     gi_1    
  FC6   FC7   FC8   FC9     gi_1    
  FC7   FC8   FC9  FC9A     gi_1    
  FN7   FC6   FC8   FC7     gi_1    
  FN7  FH71  FH72   FC7     gi_1    
  FC9  FC9A  FC5A   FC6     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  FC2   FC3   FN3  FH31     gd_14   
  FC8   FC7   FN7  FH71     gd_14   

[ NADP ]
 [ atoms ]
   AP     P     0.76000     0
 AO1P    OM    -0.63500     0
 AO2P    OM    -0.63500     0
 AO5*    OA    -0.36000     0
  O3P    OA    -0.26000     1
   NP     P     0.76000     1
 NO1P    OM    -0.63500     1
 NO2P    OM    -0.63500     1
 NO5*    OA    -0.36000     1
 AC5*   CH2     0.00000     2
 AC4*   CH1     0.16000     3
 AO4*    OA    -0.36000     3
 AC1*   CH1     0.20000     3
  AN9    NR    -0.20000     4
  AC4     C     0.20000     4
  AN3    NR    -0.36000     5
  AC2   CR1     0.36000     5
  AN1    NR    -0.36000     6
  AC6     C     0.36000     6
  AN6    NT    -0.83000     7
 AH61     H     0.41500     7
 AH62     H     0.41500     7
  AC5     C     0.00000     8
  AN7    NR    -0.36000     8
  AC8   CR1     0.36000     8
 AC2*   CH1     0.15000     9
 AO2*    OA    -0.54800     9
 AH2*     H     0.39800     9
 AC3*   CH1     0.15000    10
 AO3*    OA    -0.54800    10
 AH3*     H     0.39800    10
 NC5*   CH2     0.00000    11
 NC4*   CH1     0.16000    12
 NO4*    OA    -0.36000    12
 NC1*   CH1     0.20000    12
  NN1    NR     0.10000    13
  NC6   CR1     0.30000    13
  NC2   CR1     0.25000    13
  NC3     C     0.00000    13
  NC4   CR1     0.25000    13
  NC5   CR1     0.10000    13
  NC7     C     0.38000    14
  NO7     O    -0.38000    14
  NN7    NT    -0.83000    15
 NH71     H     0.41500    15
 NH72     H     0.41500    15
 NC2*   CH1     0.15000    16
 NO2*    OA    -0.54800    16
 NH2*     H     0.39800    16
 NC3*   CH1     0.15000    17
 NO3*    OA    -0.54800    17
 NH3*     H     0.39800    17
 [ bonds ]
   AP  AO1P    gb_24   
   AP  AO2P    gb_24   
   AP  AO5*    gb_28   
   AP   O3P    gb_28   
 AO5*  AC5*    gb_20   
  O3P    NP    gb_28   
   NP  NO1P    gb_24   
   NP  NO2P    gb_24   
   NP  NO5*    gb_28   
 NO5*  NC5*    gb_20   
 AC5*  AC4*    gb_26   
 AC4*  AO4*    gb_20   
 AC4*  AC3*    gb_26   
 AO4*  AC1*    gb_20   
 AC1*   AN9    gb_22   
 AC1*  AC2*    gb_26   
  AN9   AC4    gb_10   
  AN9   AC8    gb_10   
  AC4   AN3    gb_12   
  AC4   AC5    gb_16   
  AN3   AC2    gb_7    
  AC2   AN1    gb_7    
  AN1   AC6    gb_12   
  AC6   AN6    gb_9    
  AC6   AC5    gb_16   
  AN6  AH61    gb_2    
  AN6  AH62    gb_2    
  AC5   AN7    gb_10   
  AN7   AC8    gb_10   
 AC2*  AO2*    gb_20   
 AC2*  AC3*    gb_26   
 AO2*  AH2*    gb_1    
 AC3*  AO3*    gb_20   
 AO3*  AH3*    gb_1    
 NC5*  NC4*    gb_26   
 NC4*  NO4*    gb_20   
 NC4*  NC3*    gb_26   
 NO4*  NC1*    gb_20   
 NC1*   NN1    gb_23   
 NC1*  NC2*    gb_26   
  NN1   NC6    gb_17   
  NN1   NC2    gb_17   
  NC6   NC5    gb_16   
  NC2   NC3    gb_16   
  NC3   NC4    gb_16   
  NC3   NC7    gb_27   
  NC4   NC5    gb_16   
  NC7   NO7    gb_5    
  NC7   NN7    gb_9    
  NN7  NH71    gb_2    
  NN7  NH72    gb_2    
 NC2*  NO2*    gb_20   
 NC2*  NC3*    gb_26   
 NO2*  NH2*    gb_1    
 NC3*  NO3*    gb_20   
 NO3*  NH3*    gb_1    
 [ exclusions ]
;  ai    aj
 AC1*   AN3
 AC1*   AC5
 AC1*   AN7
  AN9   AC2
  AN9   AC6
  AC4   AN1
  AC4   AN6
  AN3   AC6
  AN3   AN7
  AN3   AC8
  AC2   AN6
  AC2   AC5
  AN1   AN7
  AC6   AC8
  AN6   AN7
 NC1*   NC3
 NC1*   NC5
  NN1   NC4
  NN1   NC7
  NC6   NC3
  NC2   NC5
  NC5   NC7
 [ angles ]
;  ai    aj    ak   gromos type
 AO1P    AP  AO2P     ga_29   
 AO1P    AP  AO5*     ga_14   
 AO1P    AP   O3P     ga_14   
 AO2P    AP  AO5*     ga_14   
 AO2P    AP   O3P     ga_14   
 AO5*    AP   O3P     ga_5    
   AP  AO5*  AC5*     ga_26   
   AP   O3P    NP     ga_26   
  O3P    NP  NO1P     ga_14   
  O3P    NP  NO2P     ga_14   
  O3P    NP  NO5*     ga_5    
 NO1P    NP  NO2P     ga_29   
 NO1P    NP  NO5*     ga_14   
 NO2P    NP  NO5*     ga_14   
   NP  NO5*  NC5*     ga_26   
 AO5*  AC5*  AC4*     ga_9    
 AC5*  AC4*  AO4*     ga_9    
 AC5*  AC4*  AC3*     ga_8    
 AO4*  AC4*  AC3*     ga_9    
 AC4*  AO4*  AC1*     ga_10   
 AO4*  AC1*   AN9     ga_9    
 AO4*  AC1*  AC2*     ga_9    
  AN9  AC1*  AC2*     ga_9    
 AC1*   AN9   AC4     ga_37   
 AC1*   AN9   AC8     ga_37   
  AC4   AN9   AC8     ga_7    
  AN9   AC4   AN3     ga_39   
  AN9   AC4   AC5     ga_7    
  AN3   AC4   AC5     ga_27   
  AC4   AN3   AC2     ga_27   
  AN3   AC2   AN1     ga_27   
  AC2   AN1   AC6     ga_27   
  AN1   AC6   AN6     ga_27   
  AN1   AC6   AC5     ga_27   
  AN6   AC6   AC5     ga_27   
  AC6   AN6  AH61     ga_23   
  AC6   AN6  AH62     ga_23   
 AH61   AN6  AH62     ga_24   
  AC4   AC5   AC6     ga_27   
  AC4   AC5   AN7     ga_7    
  AC6   AC5   AN7     ga_39   
  AC5   AN7   AC8     ga_7    
  AN9   AC8   AN7     ga_7    
 AC1*  AC2*  AO2*     ga_9    
 AC1*  AC2*  AC3*     ga_8    
 AO2*  AC2*  AC3*     ga_9    
 AC2*  AO2*  AH2*     ga_12   
 AC4*  AC3*  AC2*     ga_8    
 AC4*  AC3*  AO3*     ga_9    
 AC2*  AC3*  AO3*     ga_9    
 AC3*  AO3*  AH3*     ga_12   
 NO5*  NC5*  NC4*     ga_9    
 NC5*  NC4*  NO4*     ga_9    
 NC5*  NC4*  NC3*     ga_8    
 NO4*  NC4*  NC3*     ga_9    
 NC4*  NO4*  NC1*     ga_10   
 NO4*  NC1*   NN1     ga_9    
 NO4*  NC1*  NC2*     ga_9    
  NN1  NC1*  NC2*     ga_8    
 NC1*   NN1   NC6     ga_27   
 NC1*   NN1   NC2     ga_27   
  NC6   NN1   NC2     ga_27   
  NN1   NC6   NC5     ga_27   
  NN1   NC2   NC3     ga_27   
  NC2   NC3   NC4     ga_27   
  NC2   NC3   NC7     ga_27   
  NC4   NC3   NC7     ga_27   
  NC3   NC4   NC5     ga_27   
  NC6   NC5   NC4     ga_27   
  NC3   NC7   NO7     ga_30   
  NC3   NC7   NN7     ga_19   
  NO7   NC7   NN7     ga_33   
  NC7   NN7  NH71     ga_23   
  NC7   NN7  NH72     ga_23   
 NH71   NN7  NH72     ga_24   
 NC1*  NC2*  NO2*     ga_9    
 NC1*  NC2*  NC3*     ga_8    
 NO2*  NC2*  NC3*     ga_9    
 NC2*  NO2*  NH2*     ga_12   
 NC4*  NC3*  NC2*     ga_8    
 NC4*  NC3*  NO3*     ga_9    
 NC2*  NC3*  NO3*     ga_9    
 NC3*  NO3*  NH3*     ga_12   
 [ impropers ]
;  ai    aj    ak    al   gromos type
 AC1*   AC4   AC8   AN9     gi_1    
  AN9   AC4   AC5   AN7     gi_1    
  AC4   AN9   AN3   AC5     gi_1    
  AC4   AN9   AC8   AN7     gi_1    
  AC4   AN3   AC2   AN1     gi_1    
  AC4   AC5   AN7   AC8     gi_1    
  AN3   AC4   AC5   AC6     gi_1    
  AN3   AC2   AN1   AC6     gi_1    
  AC2   AN1   AC6   AC5     gi_1    
  AN1   AC6   AC5   AC4     gi_1    
  AN6   AN1   AC5   AC6     gi_1    
  AN6  AH61  AH62   AC6     gi_1    
  AC5   AC4   AN3   AC2     gi_1    
  AC5   AC6   AN7   AC4     gi_1    
  AC5   AN7   AC8   AN9     gi_1    
  AC8   AN9   AC4   AC5     gi_1    
 AC2*  AO4*   AN9  AC1*     gi_2    
 AC2*  AO2*  AC3*  AC1*     gi_2    
 AC3*  AC5*  AO4*  AC4*     gi_2    
 AC3*  AC2*  AO3*  AC4*     gi_2    
  NN1   NC6   NC2  NC1*     gi_1    
  NN1   NC6   NC5   NC4     gi_1    
  NN1   NC2   NC3   NC4     gi_1    
  NC6   NN1   NC2   NC3     gi_1    
  NC2   NN1   NC6   NC5     gi_1    
  NC2   NC3   NC4   NC5     gi_1    
  NC3   NC4   NC5   NC6     gi_1    
  NC7   NC2   NC4   NC3     gi_1    
  NC7   NO7   NN7   NC3     gi_1    
  NN7  NH71  NH72   NC7     gi_1    
 NC2*  NO4*   NN1  NC1*     gi_2    
 NC2*  NO2*  NC3*  NC1*     gi_2    
 NC3*  NC5*  NO4*  NC4*     gi_2    
 NC3*  NC2*  NO3*  NC4*     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  O3P    AP  AO5*  AC5*     gd_19   
  O3P    AP  AO5*  AC5*     gd_22   
 AO5*    AP   O3P    NP     gd_19   
 AO5*    AP   O3P    NP     gd_22   
   AP  AO5*  AC5*  AC4*     gd_29   
   AP   O3P    NP  NO5*     gd_19   
   AP   O3P    NP  NO5*     gd_22   
  O3P    NP  NO5*  NC5*     gd_19   
  O3P    NP  NO5*  NC5*     gd_22   
   NP  NO5*  NC5*  NC4*     gd_29   
 AO5*  AC5*  AC4*  AO4*     gd_18   
 AO5*  AC5*  AC4*  AC3*     gd_17   
 AO5*  AC5*  AC4*  AC3*     gd_34   
 AC3*  AC4*  AO4*  AC1*     gd_29   
 AC5*  AC4*  AC3*  AC2*     gd_34   
 AC5*  AC4*  AC3*  AO3*     gd_17   
 AO4*  AC4*  AC3*  AC2*     gd_17   
 AO4*  AC4*  AC3*  AO3*     gd_18   
 AC4*  AO4*  AC1*  AC2*     gd_29   
 AO4*  AC1*   AN9   AC4     gd_16   
 AO4*  AC1*  AC2*  AO2*     gd_18   
 AO4*  AC1*  AC2*  AC3*     gd_17   
 AO4*  AC1*  AC2*  AC3*     gd_34   
  AN9  AC1*  AC2*  AO2*     gd_17   
  AC5   AC6   AN6  AH61     gd_14   
 AC1*  AC2*  AO2*  AH2*     gd_23   
 AC1*  AC2*  AC3*  AC4*     gd_34   
 AC1*  AC2*  AC3*  AO3*     gd_17   
 AO2*  AC2*  AC3*  AC4*     gd_17   
 AO2*  AC2*  AC3*  AO3*     gd_18   
 AC4*  AC3*  AO3*  AH3*     gd_23   
 NO5*  NC5*  NC4*  NO4*     gd_18   
 NO5*  NC5*  NC4*  NC3*     gd_17   
 NO5*  NC5*  NC4*  NC3*     gd_34   
 NC3*  NC4*  NO4*  NC1*     gd_29   
 NC5*  NC4*  NC3*  NC2*     gd_34   
 NC5*  NC4*  NC3*  NO3*     gd_17   
 NO4*  NC4*  NC3*  NC2*     gd_17   
 NO4*  NC4*  NC3*  NO3*     gd_18   
 NC4*  NO4*  NC1*  NC2*     gd_29   
 NO4*  NC1*   NN1   NC2     gd_16   
 NO4*  NC1*  NC2*  NO2*     gd_18   
 NO4*  NC1*  NC2*  NC3*     gd_17   
 NO4*  NC1*  NC2*  NC3*     gd_34   
  NN1  NC1*  NC2*  NO2*     gd_17   
  NC2   NC3   NC7   NN7     gd_10   
  NC3   NC7   NN7  NH71     gd_14   
 NC1*  NC2*  NO2*  NH2*     gd_23   
 NC1*  NC2*  NC3*  NC4*     gd_34   
 NC1*  NC2*  NC3*  NO3*     gd_17   
 NO2*  NC2*  NC3*  NC4*     gd_17   
 NO2*  NC2*  NC3*  NO3*     gd_18   
 NC4*  NC3*  NO3*  NH3*     gd_23   

[ NADH ]
 [ atoms ]
   AP     P     0.76000     0
 AO1P    OM    -0.63500     0
 AO2P    OM    -0.63500     0
 AO5*    OA    -0.36000     0
  O3P    OA    -0.26000     1
   NP     P     0.76000     1
 NO1P    OM    -0.63500     1
 NO2P    OM    -0.63500     1
 NO5*    OA    -0.36000     1
 AC5*   CH2     0.00000     2
 AC4*   CH1     0.16000     3
 AO4*    OA    -0.36000     3
 AC1*   CH1     0.20000     3
  AN9    NR    -0.20000     4
  AC4     C     0.20000     4
  AN3    NR    -0.36000     5
  AC2   CR1     0.36000     5
  AN1    NR    -0.36000     6
  AC6     C     0.36000     6
  AN6    NT    -0.83000     7
 AH61     H     0.41500     7
 AH62     H     0.41500     7
  AC5     C     0.00000     8
  AN7    NR    -0.36000     8
  AC8   CR1     0.36000     8
 AC2*   CH1     0.15000     9
 AO2*    OA    -0.54800     9
 AH2*     H     0.39800     9
 AC3*   CH1     0.15000    10
 AO3*    OA    -0.54800    10
 AH3*     H     0.39800    10
 NC5*   CH2     0.00000    11
 NC4*   CH1     0.16000    12
 NO4*    OA    -0.36000    12
 NC1*   CH1     0.20000    12
  NN1    NR    -0.20000    13
  NC6   CR1     0.20000    13
  NC2   CR1     0.00000    13
  NC3     C     0.00000    13
  NC4   CH2     0.00000    13
  NC5   CR1     0.00000    13
  NC7     C     0.38000    14
  NO7     O    -0.38000    14
  NN7    NT    -0.83000    15
 NH71     H     0.41500    15
 NH72     H     0.41500    15
 NC2*   CH1     0.15000    16
 NO2*    OA    -0.54800    16
 NH2*     H     0.39800    16
 NC3*   CH1     0.15000    17
 NO3*    OA    -0.54800    17
 NH3*     H     0.39800    17
 [ bonds ]
   AP  AO1P    gb_24   
   AP  AO2P    gb_24   
   AP  AO5*    gb_28   
   AP   O3P    gb_28   
 AO5*  AC5*    gb_20   
  O3P    NP    gb_28   
   NP  NO1P    gb_24   
   NP  NO2P    gb_24   
   NP  NO5*    gb_28   
 NO5*  NC5*    gb_20   
 AC5*  AC4*    gb_26   
 AC4*  AO4*    gb_20   
 AC4*  AC3*    gb_26   
 AO4*  AC1*    gb_20   
 AC1*   AN9    gb_22   
 AC1*  AC2*    gb_26   
  AN9   AC4    gb_10   
  AN9   AC8    gb_10   
  AC4   AN3    gb_12   
  AC4   AC5    gb_16   
  AN3   AC2    gb_7    
  AC2   AN1    gb_7    
  AN1   AC6    gb_12   
  AC6   AN6    gb_9    
  AC6   AC5    gb_16   
  AN6  AH61    gb_2    
  AN6  AH62    gb_2    
  AC5   AN7    gb_10   
  AN7   AC8    gb_10   
 AC2*  AO2*    gb_20   
 AC2*  AC3*    gb_26   
 AO2*  AH2*    gb_1    
 AC3*  AO3*    gb_20   
 AO3*  AH3*    gb_1    
 NC5*  NC4*    gb_26   
 NC4*  NO4*    gb_20   
 NC4*  NC3*    gb_26   
 NO4*  NC1*    gb_20   
 NC1*   NN1    gb_23   
 NC1*  NC2*    gb_26   
  NN1   NC6    gb_17   
  NN1   NC2    gb_17   
  NC6   NC5    gb_16   
  NC2   NC3    gb_16   
  NC3   NC4    gb_15   
  NC3   NC7    gb_27   
  NC4   NC5    gb_15   
  NC7   NO7    gb_5    
  NC7   NN7    gb_9    
  NN7  NH71    gb_2    
  NN7  NH72    gb_2    
 NC2*  NO2*    gb_20   
 NC2*  NC3*    gb_26   
 NO2*  NH2*    gb_1    
 NC3*  NO3*    gb_20   
 NO3*  NH3*    gb_1    
 [ exclusions ]
;  ai    aj
 AC1*   AN3
 AC1*   AC5
 AC1*   AN7
  AN9   AC2
  AN9   AC6
  AC4   AN1
  AC4   AN6
  AN3   AC6
  AN3   AN7
  AN3   AC8
  AC2   AN6
  AC2   AC5
  AN1   AN7
  AC6   AC8
  AN6   AN7
 NC1*   NC3
 NC1*   NC5
  NN1   NC4
  NN1   NC7
  NC6   NC3
  NC2   NC5
  NC5   NC7
 [ angles ]
;  ai    aj    ak   gromos type
 AO1P    AP  AO2P     ga_29   
 AO1P    AP  AO5*     ga_14   
 AO1P    AP   O3P     ga_14   
 AO2P    AP  AO5*     ga_14   
 AO2P    AP   O3P     ga_14   
 AO5*    AP   O3P     ga_5    
   AP  AO5*  AC5*     ga_26   
   AP   O3P    NP     ga_26   
  O3P    NP  NO1P     ga_14   
  O3P    NP  NO2P     ga_14   
  O3P    NP  NO5*     ga_5    
 NO1P    NP  NO2P     ga_29   
 NO1P    NP  NO5*     ga_14   
 NO2P    NP  NO5*     ga_14   
   NP  NO5*  NC5*     ga_26   
 AO5*  AC5*  AC4*     ga_9    
 AC5*  AC4*  AO4*     ga_9    
 AC5*  AC4*  AC3*     ga_8    
 AO4*  AC4*  AC3*     ga_9    
 AC4*  AO4*  AC1*     ga_10   
 AO4*  AC1*   AN9     ga_9    
 AO4*  AC1*  AC2*     ga_9    
  AN9  AC1*  AC2*     ga_9    
 AC1*   AN9   AC4     ga_37   
 AC1*   AN9   AC8     ga_37   
  AC4   AN9   AC8     ga_7    
  AN9   AC4   AN3     ga_39   
  AN9   AC4   AC5     ga_7    
  AN3   AC4   AC5     ga_27   
  AC4   AN3   AC2     ga_27   
  AN3   AC2   AN1     ga_27   
  AC2   AN1   AC6     ga_27   
  AN1   AC6   AN6     ga_27   
  AN1   AC6   AC5     ga_27   
  AN6   AC6   AC5     ga_27   
  AC6   AN6  AH61     ga_23   
  AC6   AN6  AH62     ga_23   
 AH61   AN6  AH62     ga_24   
  AC4   AC5   AC6     ga_27   
  AC4   AC5   AN7     ga_7    
  AC6   AC5   AN7     ga_39   
  AC5   AN7   AC8     ga_7    
  AN9   AC8   AN7     ga_7    
 AC1*  AC2*  AO2*     ga_9    
 AC1*  AC2*  AC3*     ga_8    
 AO2*  AC2*  AC3*     ga_9    
 AC2*  AO2*  AH2*     ga_12   
 AC4*  AC3*  AC2*     ga_8    
 AC4*  AC3*  AO3*     ga_9    
 AC2*  AC3*  AO3*     ga_9    
 AC3*  AO3*  AH3*     ga_12   
 NO5*  NC5*  NC4*     ga_9    
 NC5*  NC4*  NO4*     ga_9    
 NC5*  NC4*  NC3*     ga_8    
 NO4*  NC4*  NC3*     ga_9    
 NC4*  NO4*  NC1*     ga_10   
 NO4*  NC1*   NN1     ga_9    
 NO4*  NC1*  NC2*     ga_9    
  NN1  NC1*  NC2*     ga_8    
 NC1*   NN1   NC6     ga_27   
 NC1*   NN1   NC2     ga_27   
  NC6   NN1   NC2     ga_27   
  NN1   NC6   NC5     ga_27   
  NN1   NC2   NC3     ga_27   
  NC2   NC3   NC4     ga_27   
  NC2   NC3   NC7     ga_27   
  NC4   NC3   NC7     ga_27   
  NC3   NC4   NC5     ga_27   
  NC6   NC5   NC4     ga_27   
  NC3   NC7   NO7     ga_30   
  NC3   NC7   NN7     ga_19   
  NO7   NC7   NN7     ga_33   
  NC7   NN7  NH71     ga_23   
  NC7   NN7  NH72     ga_23   
 NH71   NN7  NH72     ga_24   
 NC1*  NC2*  NO2*     ga_9    
 NC1*  NC2*  NC3*     ga_8    
 NO2*  NC2*  NC3*     ga_9    
 NC2*  NO2*  NH2*     ga_12   
 NC4*  NC3*  NC2*     ga_8    
 NC4*  NC3*  NO3*     ga_9    
 NC2*  NC3*  NO3*     ga_9    
 NC3*  NO3*  NH3*     ga_12   
 [ impropers ]
;  ai    aj    ak    al   gromos type
 AC1*   AC4   AC8   AN9     gi_1    
  AN9   AC4   AC5   AN7     gi_1    
  AC4   AN9   AN3   AC5     gi_1    
  AC4   AN9   AC8   AN7     gi_1    
  AC4   AN3   AC2   AN1     gi_1    
  AC4   AC5   AN7   AC8     gi_1    
  AN3   AC4   AC5   AC6     gi_1    
  AN3   AC2   AN1   AC6     gi_1    
  AC2   AN1   AC6   AC5     gi_1    
  AN1   AC6   AC5   AC4     gi_1    
  AN6   AN1   AC5   AC6     gi_1    
  AN6  AH61  AH62   AC6     gi_1    
  AC5   AC4   AN3   AC2     gi_1    
  AC5   AC6   AN7   AC4     gi_1    
  AC5   AN7   AC8   AN9     gi_1    
  AC8   AN9   AC4   AC5     gi_1    
 AC2*  AO4*   AN9  AC1*     gi_2    
 AC2*  AO2*  AC3*  AC1*     gi_2    
 AC3*  AC5*  AO4*  AC4*     gi_2    
 AC3*  AC2*  AO3*  AC4*     gi_2    
  NN1   NC6   NC2  NC1*     gi_1    
  NN1   NC6   NC5   NC4     gi_1    
  NN1   NC2   NC3   NC4     gi_1    
  NC6   NN1   NC2   NC3     gi_1    
  NC2   NN1   NC6   NC5     gi_1    
  NC2   NC3   NC4   NC5     gi_1    
  NC3   NC4   NC5   NC6     gi_1    
  NC7   NC2   NC4   NC3     gi_1    
  NC7   NO7   NN7   NC3     gi_1    
  NN7  NH71  NH72   NC7     gi_1    
 NC2*  NO4*   NN1  NC1*     gi_2    
 NC2*  NO2*  NC3*  NC1*     gi_2    
 NC3*  NC5*  NO4*  NC4*     gi_2    
 NC3*  NC2*  NO3*  NC4*     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  O3P    AP  AO5*  AC5*     gd_19   
  O3P    AP  AO5*  AC5*     gd_22   
 AO5*    AP   O3P    NP     gd_19   
 AO5*    AP   O3P    NP     gd_22   
   AP  AO5*  AC5*  AC4*     gd_29   
   AP   O3P    NP  NO5*     gd_19   
   AP   O3P    NP  NO5*     gd_22   
  O3P    NP  NO5*  NC5*     gd_19   
  O3P    NP  NO5*  NC5*     gd_22   
   NP  NO5*  NC5*  NC4*     gd_29   
 AO5*  AC5*  AC4*  AO4*     gd_18   
 AO5*  AC5*  AC4*  AC3*     gd_17   
 AO5*  AC5*  AC4*  AC3*     gd_34   
 AC3*  AC4*  AO4*  AC1*     gd_29   
 AC5*  AC4*  AC3*  AC2*     gd_34   
 AC5*  AC4*  AC3*  AO3*     gd_17   
 AO4*  AC4*  AC3*  AC2*     gd_17   
 AO4*  AC4*  AC3*  AO3*     gd_18   
 AC4*  AO4*  AC1*  AC2*     gd_29   
 AO4*  AC1*   AN9   AC4     gd_16   
 AO4*  AC1*  AC2*  AO2*     gd_18   
 AO4*  AC1*  AC2*  AC3*     gd_17   
 AO4*  AC1*  AC2*  AC3*     gd_34   
  AN9  AC1*  AC2*  AO2*     gd_17   
  AC5   AC6   AN6  AH61     gd_14   
 AC1*  AC2*  AO2*  AH2*     gd_23   
 AC1*  AC2*  AC3*  AC4*     gd_34   
 AC1*  AC2*  AC3*  AO3*     gd_17   
 AO2*  AC2*  AC3*  AC4*     gd_17   
 AO2*  AC2*  AC3*  AO3*     gd_18   
 AC4*  AC3*  AO3*  AH3*     gd_23   
 NO5*  NC5*  NC4*  NO4*     gd_18   
 NO5*  NC5*  NC4*  NC3*     gd_17   
 NO5*  NC5*  NC4*  NC3*     gd_34   
 NC3*  NC4*  NO4*  NC1*     gd_29   
 NC5*  NC4*  NC3*  NC2*     gd_34   
 NC5*  NC4*  NC3*  NO3*     gd_17   
 NO4*  NC4*  NC3*  NC2*     gd_17   
 NO4*  NC4*  NC3*  NO3*     gd_18   
 NC4*  NO4*  NC1*  NC2*     gd_29   
 NO4*  NC1*   NN1   NC2     gd_16   
 NO4*  NC1*  NC2*  NO2*     gd_18   
 NO4*  NC1*  NC2*  NC3*     gd_17   
 NO4*  NC1*  NC2*  NC3*     gd_34   
  NN1  NC1*  NC2*  NO2*     gd_17   
  NC2   NC3   NC7   NN7     gd_10   
  NC3   NC7   NN7  NH71     gd_14   
 NC1*  NC2*  NO2*  NH2*     gd_23   
 NC1*  NC2*  NC3*  NC4*     gd_34   
 NC1*  NC2*  NC3*  NO3*     gd_17   
 NO2*  NC2*  NC3*  NC4*     gd_17   
 NO2*  NC2*  NC3*  NO3*     gd_18   
 NC4*  NC3*  NO3*  NH3*     gd_23   

[ NDPH ]
 [ atoms ]
   AP     P     0.76000     0
 AO1P    OM    -0.63500     0
 AO2P    OM    -0.63500     0
 AO5*    OA    -0.36000     0
  O3P    OA    -0.26000     1
   NP     P     0.76000     1
 NO1P    OM    -0.63500     1
 NO2P    OM    -0.63500     1
 NO5*    OA    -0.36000     1
 AC5*   CH2     0.00000     2
 AC4*   CH1     0.16000     3
 AO4*    OA    -0.36000     3
 AC1*   CH1     0.20000     3
  AN9    NR    -0.20000     4
  AC4     C     0.20000     4
  AN3    NR    -0.36000     5
  AC2   CR1     0.36000     5
  AN1    NR    -0.36000     6
  AC6     C     0.36000     6
  AN6    NT    -0.83000     7
 AH61     H     0.41500     7
 AH62     H     0.41500     7
  AC5     C     0.00000     8
  AN7    NR    -0.36000     8
  AC8   CR1     0.36000     8
 AC2*   CH1     0.15000     9
 AO2*    OA    -0.36000     9
 AP2*     P     0.63000     9
 AO6*    OM    -0.63500     9
 AO7*    OM    -0.63500     9
 AO8*    OA    -0.54800     9
 AH8*     H     0.39800     9
 AC3*   CH1     0.15000    10
 AO3*    OA    -0.54800    10
 AH3*     H     0.39800    10
 NC5*   CH2     0.00000    11
 NC4*   CH1     0.16000    12
 NO4*    OA    -0.36000    12
 NC1*   CH1     0.20000    12
  NN1    NR    -0.20000    13
  NC6   CR1     0.20000    13
  NC2   CR1     0.00000    13
  NC3     C     0.00000    13
  NC4   CH2     0.00000    13
  NC5   CR1     0.00000    13
  NC7     C     0.38000    14
  NO7     O    -0.38000    14
  NN7    NT    -0.83000    15
 NH71     H     0.41500    15
 NH72     H     0.41500    15
 NC2*   CH1     0.15000    16
 NO2*    OA    -0.54800    16
 NH2*     H     0.39800    16
 NC3*   CH1     0.15000    17
 NO3*    OA    -0.54800    17
 NH3*     H     0.39800    17
 [ bonds ]
   AP  AO1P    gb_24   
   AP  AO2P    gb_24   
   AP  AO5*    gb_28   
   AP   O3P    gb_28   
 AO5*  AC5*    gb_20   
  O3P    NP    gb_28   
   NP  NO1P    gb_24   
   NP  NO2P    gb_24   
   NP  NO5*    gb_28   
 NO5*  NC5*    gb_20   
 AC5*  AC4*    gb_26   
 AC4*  AO4*    gb_20   
 AC4*  AC3*    gb_26   
 AO4*  AC1*    gb_20   
 AC1*   AN9    gb_22   
 AC1*  AC2*    gb_26   
  AN9   AC4    gb_10   
  AN9   AC8    gb_10   
  AC4   AN3    gb_12   
  AC4   AC5    gb_16   
  AN3   AC2    gb_7    
  AC2   AN1    gb_7    
  AN1   AC6    gb_12   
  AC6   AN6    gb_9    
  AC6   AC5    gb_16   
  AN6  AH61    gb_2    
  AN6  AH62    gb_2    
  AC5   AN7    gb_10   
  AN7   AC8    gb_10   
 AC2*  AO2*    gb_20   
 AC2*  AC3*    gb_26   
 AO2*  AP2*    gb_28   
 AP2*  AO6*    gb_24   
 AP2*  AO7*    gb_24   
 AP2*  AO8*    gb_28   
 AO8*  AH8*    gb_1    
 AC3*  AO3*    gb_20   
 AO3*  AH3*    gb_1    
 NC5*  NC4*    gb_26   
 NC4*  NO4*    gb_20   
 NC4*  NC3*    gb_26   
 NO4*  NC1*    gb_20   
 NC1*   NN1    gb_23   
 NC1*  NC2*    gb_26   
  NN1   NC6    gb_17   
  NN1   NC2    gb_17   
  NC6   NC5    gb_16   
  NC2   NC3    gb_16   
  NC3   NC4    gb_15   
  NC3   NC7    gb_27   
  NC4   NC5    gb_15   
  NC7   NO7    gb_5    
  NC7   NN7    gb_9    
  NN7  NH71    gb_2    
  NN7  NH72    gb_2    
 NC2*  NO2*    gb_20   
 NC2*  NC3*    gb_26   
 NO2*  NH2*    gb_1    
 NC3*  NO3*    gb_20   
 NO3*  NH3*    gb_1    
 [ exclusions ]
;  ai    aj
 AC1*   AN3
 AC1*   AC5
 AC1*   AN7
  AN9   AC2
  AN9   AC6
  AC4   AN1
  AC4   AN6
  AN3   AC6
  AN3   AN7
  AN3   AC8
  AC2   AN6
  AC2   AC5
  AN1   AN7
  AC6   AC8
  AN6   AN7
 AO2*  AH8*
 AO6*  AH8*
 AO7*  AH8*
 NC1*   NC3
 NC1*   NC5
  NN1   NC4
  NN1   NC7
  NC6   NC3
  NC2   NC5
  NC5   NC7
 [ angles ]
;  ai    aj    ak   gromos type
 AO1P    AP  AO2P     ga_29   
 AO1P    AP  AO5*     ga_14   
 AO1P    AP   O3P     ga_14   
 AO2P    AP  AO5*     ga_14   
 AO2P    AP   O3P     ga_14   
 AO5*    AP   O3P     ga_5    
   AP  AO5*  AC5*     ga_26   
   AP   O3P    NP     ga_26   
  O3P    NP  NO1P     ga_14   
  O3P    NP  NO2P     ga_14   
  O3P    NP  NO5*     ga_5    
 NO1P    NP  NO2P     ga_29   
 NO1P    NP  NO5*     ga_14   
 NO2P    NP  NO5*     ga_14   
   NP  NO5*  NC5*     ga_26   
 AO5*  AC5*  AC4*     ga_9    
 AC5*  AC4*  AO4*     ga_9    
 AC5*  AC4*  AC3*     ga_8    
 AO4*  AC4*  AC3*     ga_9    
 AC4*  AO4*  AC1*     ga_10   
 AO4*  AC1*   AN9     ga_9    
 AO4*  AC1*  AC2*     ga_9    
  AN9  AC1*  AC2*     ga_9    
 AC1*   AN9   AC4     ga_37   
 AC1*   AN9   AC8     ga_37   
  AC4   AN9   AC8     ga_7    
  AN9   AC4   AN3     ga_39   
  AN9   AC4   AC5     ga_7    
  AN3   AC4   AC5     ga_27   
  AC4   AN3   AC2     ga_27   
  AN3   AC2   AN1     ga_27   
  AC2   AN1   AC6     ga_27   
  AN1   AC6   AN6     ga_27   
  AN1   AC6   AC5     ga_27   
  AN6   AC6   AC5     ga_27   
  AC6   AN6  AH61     ga_23   
  AC6   AN6  AH62     ga_23   
 AH61   AN6  AH62     ga_24   
  AC4   AC5   AC6     ga_27   
  AC4   AC5   AN7     ga_7    
  AC6   AC5   AN7     ga_39   
  AC5   AN7   AC8     ga_7    
  AN9   AC8   AN7     ga_7    
 AC1*  AC2*  AO2*     ga_9    
 AC1*  AC2*  AC3*     ga_8    
 AO2*  AC2*  AC3*     ga_9    
 AC2*  AO2*  AP2*     ga_26   
 AO2*  AP2*  AO6*     ga_14   
 AO2*  AP2*  AO7*     ga_14   
 AO2*  AP2*  AO8*     ga_5    
 AO6*  AP2*  AO7*     ga_29   
 AO6*  AP2*  AO8*     ga_14   
 AO7*  AP2*  AO8*     ga_14   
 AP2*  AO8*  AH8*     ga_12   
 AC4*  AC3*  AC2*     ga_8    
 AC4*  AC3*  AO3*     ga_9    
 AC2*  AC3*  AO3*     ga_9    
 AC3*  AO3*  AH3*     ga_12   
 NO5*  NC5*  NC4*     ga_9    
 NC5*  NC4*  NO4*     ga_9    
 NC5*  NC4*  NC3*     ga_8    
 NO4*  NC4*  NC3*     ga_9    
 NC4*  NO4*  NC1*     ga_10   
 NO4*  NC1*   NN1     ga_9    
 NO4*  NC1*  NC2*     ga_9    
  NN1  NC1*  NC2*     ga_8    
 NC1*   NN1   NC6     ga_27   
 NC1*   NN1   NC2     ga_27   
  NC6   NN1   NC2     ga_27   
  NN1   NC6   NC5     ga_27   
  NN1   NC2   NC3     ga_27   
  NC2   NC3   NC4     ga_27   
  NC2   NC3   NC7     ga_27   
  NC4   NC3   NC7     ga_27   
  NC3   NC4   NC5     ga_27   
  NC6   NC5   NC4     ga_27   
  NC3   NC7   NO7     ga_30   
  NC3   NC7   NN7     ga_19   
  NO7   NC7   NN7     ga_33   
  NC7   NN7  NH71     ga_23   
  NC7   NN7  NH72     ga_23   
 NH71   NN7  NH72     ga_24   
 NC1*  NC2*  NO2*     ga_9    
 NC1*  NC2*  NC3*     ga_8    
 NO2*  NC2*  NC3*     ga_9    
 NC2*  NO2*  NH2*     ga_12   
 NC4*  NC3*  NC2*     ga_8    
 NC4*  NC3*  NO3*     ga_9    
 NC2*  NC3*  NO3*     ga_9    
 NC3*  NO3*  NH3*     ga_12   
 [ impropers ]
;  ai    aj    ak    al   gromos type
 AC1*   AC4   AC8   AN9     gi_1    
  AN9   AC4   AC5   AN7     gi_1    
  AC4   AN9   AN3   AC5     gi_1    
  AC4   AN9   AC8   AN7     gi_1    
  AC4   AN3   AC2   AN1     gi_1    
  AC4   AC5   AN7   AC8     gi_1    
  AN3   AC4   AC5   AC6     gi_1    
  AN3   AC2   AN1   AC6     gi_1    
  AC2   AN1   AC6   AC5     gi_1    
  AN1   AC6   AC5   AC4     gi_1    
  AN6   AN1   AC5   AC6     gi_1    
  AN6  AH61  AH62   AC6     gi_1    
  AC5   AC4   AN3   AC2     gi_1    
  AC5   AC6   AN7   AC4     gi_1    
  AC5   AN7   AC8   AN9     gi_1    
  AC8   AN9   AC4   AC5     gi_1    
 AC2*  AO4*   AN9  AC1*     gi_2    
 AC2*  AO2*  AC3*  AC1*     gi_2    
 AC3*  AC5*  AO4*  AC4*     gi_2    
 AC3*  AC2*  AO3*  AC4*     gi_2    
  NN1   NC6   NC2  NC1*     gi_1    
  NN1   NC6   NC5   NC4     gi_1    
  NN1   NC2   NC3   NC4     gi_1    
  NC6   NN1   NC2   NC3     gi_1    
  NC2   NN1   NC6   NC5     gi_1    
  NC2   NC3   NC4   NC5     gi_1    
  NC3   NC4   NC5   NC6     gi_1    
  NC7   NC2   NC4   NC3     gi_1    
  NC7   NO7   NN7   NC3     gi_1    
  NN7  NH71  NH72   NC7     gi_1    
 NC2*  NO4*   NN1  NC1*     gi_2    
 NC2*  NO2*  NC3*  NC1*     gi_2    
 NC3*  NC5*  NO4*  NC4*     gi_2    
 NC3*  NC2*  NO3*  NC4*     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  O3P    AP  AO5*  AC5*     gd_19   
  O3P    AP  AO5*  AC5*     gd_22   
 AO5*    AP   O3P    NP     gd_19   
 AO5*    AP   O3P    NP     gd_22   
   AP  AO5*  AC5*  AC4*     gd_29   
   AP   O3P    NP  NO5*     gd_19   
   AP   O3P    NP  NO5*     gd_22   
  O3P    NP  NO5*  NC5*     gd_19   
  O3P    NP  NO5*  NC5*     gd_22   
   NP  NO5*  NC5*  NC4*     gd_29   
 AO5*  AC5*  AC4*  AO4*     gd_18   
 AO5*  AC5*  AC4*  AC3*     gd_17   
 AO5*  AC5*  AC4*  AC3*     gd_34   
 AC3*  AC4*  AO4*  AC1*     gd_29   
 AC5*  AC4*  AC3*  AC2*     gd_34   
 AC5*  AC4*  AC3*  AO3*     gd_17   
 AO4*  AC4*  AC3*  AC2*     gd_17   
 AO4*  AC4*  AC3*  AO3*     gd_18   
 AC4*  AO4*  AC1*  AC2*     gd_29   
 AO4*  AC1*   AN9   AC4     gd_16   
 AO4*  AC1*  AC2*  AO2*     gd_18   
 AO4*  AC1*  AC2*  AC3*     gd_17   
 AO4*  AC1*  AC2*  AC3*     gd_34   
  AN9  AC1*  AC2*  AO2*     gd_17   
  AC5   AC6   AN6  AH61     gd_14   
 AC1*  AC2*  AO2*  AP2*     gd_23   
 AC1*  AC2*  AC3*  AC4*     gd_34   
 AC1*  AC2*  AC3*  AO3*     gd_17   
 AO2*  AC2*  AC3*  AC4*     gd_17   
 AO2*  AC2*  AC3*  AO3*     gd_18   
 AC2*  AO2*  AP2*  AO8*     gd_19   
 AC2*  AO2*  AP2*  AO8*     gd_22   
 AO2*  AP2*  AO8*  AH8*     gd_19   
 AO2*  AP2*  AO8*  AH8*     gd_22   
 AC4*  AC3*  AO3*  AH3*     gd_23   
 NO5*  NC5*  NC4*  NO4*     gd_18   
 NO5*  NC5*  NC4*  NC3*     gd_17   
 NO5*  NC5*  NC4*  NC3*     gd_34   
 NC3*  NC4*  NO4*  NC1*     gd_29   
 NC5*  NC4*  NC3*  NC2*     gd_34   
 NC5*  NC4*  NC3*  NO3*     gd_17   
 NO4*  NC4*  NC3*  NC2*     gd_17   
 NO4*  NC4*  NC3*  NO3*     gd_18   
 NC4*  NO4*  NC1*  NC2*     gd_29   
 NO4*  NC1*   NN1   NC2     gd_16   
 NO4*  NC1*  NC2*  NO2*     gd_18   
 NO4*  NC1*  NC2*  NC3*     gd_17   
 NO4*  NC1*  NC2*  NC3*     gd_34   
  NN1  NC1*  NC2*  NO2*     gd_17   
  NC2   NC3   NC7   NN7     gd_10   
  NC3   NC7   NN7  NH71     gd_14   
 NC1*  NC2*  NO2*  NH2*     gd_23   
 NC1*  NC2*  NC3*  NC4*     gd_34   
 NC1*  NC2*  NC3*  NO3*     gd_17   
 NO2*  NC2*  NC3*  NC4*     gd_17   
 NO2*  NC2*  NC3*  NO3*     gd_18   
 NC4*  NC3*  NO3*  NH3*     gd_23   

[ NDPP ]
 [ atoms ]
   AP     P     0.76000     0
 AO1P    OM    -0.63500     0
 AO2P    OM    -0.63500     0
 AO5*    OA    -0.36000     0
  O3P    OA    -0.26000     1
   NP     P     0.76000     1
 NO1P    OM    -0.63500     1
 NO2P    OM    -0.63500     1
 NO5*    OA    -0.36000     1
 AC5*   CH2     0.00000     2
 AC4*   CH1     0.16000     3
 AO4*    OA    -0.36000     3
 AC1*   CH1     0.20000     3
  AN9    NR    -0.20000     4
  AC4     C     0.20000     4
  AN3    NR    -0.36000     5
  AC2   CR1     0.36000     5
  AN1    NR    -0.36000     6
  AC6     C     0.36000     6
  AN6    NT    -0.83000     7
 AH61     H     0.41500     7
 AH62     H     0.41500     7
  AC5     C     0.00000     8
  AN7    NR    -0.36000     8
  AC8   CR1     0.36000     8
 AC2*   CH1     0.15000     9
 AO2*    OA    -0.36000     9
 AP2*     P     0.63000     9
 AO6*    OM    -0.63500     9
 AO7*    OM    -0.63500     9
 AO8*    OA    -0.54800     9
 AH8*     H     0.39800     9
 AC3*   CH1     0.15000    10
 AO3*    OA    -0.54800    10
 AH3*     H     0.39800    10
 NC5*   CH2     0.00000    11
 NC4*   CH1     0.16000    12
 NO4*    OA    -0.36000    12
 NC1*   CH1     0.20000    12
  NN1    NR     0.10000    13
  NC6   CR1     0.30000    13
  NC2   CR1     0.25000    13
  NC3     C     0.00000    13
  NC4   CR1     0.25000    13
  NC5   CR1     0.10000    13
  NC7     C     0.38000    14
  NO7     O    -0.38000    14
  NN7    NT    -0.83000    15
 NH71     H     0.41500    15
 NH72     H     0.41500    15
 NC2*   CH1     0.15000    16
 NO2*    OA    -0.54800    16
 NH2*     H     0.39800    16
 NC3*   CH1     0.15000    17
 NO3*    OA    -0.54800    17
 NH3*     H     0.39800    17
 [ bonds ]
   AP  AO1P    gb_24   
   AP  AO2P    gb_24   
   AP  AO5*    gb_28   
   AP   O3P    gb_28   
 AO5*  AC5*    gb_20   
  O3P    NP    gb_28   
   NP  NO1P    gb_24   
   NP  NO2P    gb_24   
   NP  NO5*    gb_28   
 NO5*  NC5*    gb_20   
 AC5*  AC4*    gb_26   
 AC4*  AO4*    gb_20   
 AC4*  AC3*    gb_26   
 AO4*  AC1*    gb_20   
 AC1*   AN9    gb_22   
 AC1*  AC2*    gb_26   
  AN9   AC4    gb_10   
  AN9   AC8    gb_10   
  AC4   AN3    gb_12   
  AC4   AC5    gb_16   
  AN3   AC2    gb_7    
  AC2   AN1    gb_7    
  AN1   AC6    gb_12   
  AC6   AN6    gb_9    
  AC6   AC5    gb_16   
  AN6  AH61    gb_2    
  AN6  AH62    gb_2    
  AC5   AN7    gb_10   
  AN7   AC8    gb_10   
 AC2*  AO2*    gb_20   
 AC2*  AC3*    gb_26   
 AO2*  AP2*    gb_28   
 AP2*  AO6*    gb_24   
 AP2*  AO7*    gb_24   
 AP2*  AO8*    gb_28   
 AO8*  AH8*    gb_1    
 AC3*  AO3*    gb_20   
 AO3*  AH3*    gb_1    
 NC5*  NC4*    gb_26   
 NC4*  NO4*    gb_20   
 NC4*  NC3*    gb_26   
 NO4*  NC1*    gb_20   
 NC1*   NN1    gb_23   
 NC1*  NC2*    gb_26   
  NN1   NC6    gb_17   
  NN1   NC2    gb_17   
  NC6   NC5    gb_16   
  NC2   NC3    gb_16   
  NC3   NC4    gb_16   
  NC3   NC7    gb_27   
  NC4   NC5    gb_16   
  NC7   NO7    gb_5    
  NC7   NN7    gb_9    
  NN7  NH71    gb_2    
  NN7  NH72    gb_2    
 NC2*  NO2*    gb_20   
 NC2*  NC3*    gb_26   
 NO2*  NH2*    gb_1    
 NC3*  NO3*    gb_20   
 NO3*  NH3*    gb_1    
 [ exclusions ]
;  ai    aj
 AC1*   AN3
 AC1*   AC5
 AC1*   AN7
  AN9   AC2
  AN9   AC6
  AC4   AN1
  AC4   AN6
  AN3   AC6
  AN3   AN7
  AN3   AC8
  AC2   AN6
  AC2   AC5
  AN1   AN7
  AC6   AC8
  AN6   AN7
 AO2*  AH8*
 AO6*  AH8*
 AO7*  AH8*
 NC1*   NC3
 NC1*   NC5
  NN1   NC4
  NN1   NC7
  NC6   NC3
  NC2   NC5
  NC5   NC7
 [ angles ]
;  ai    aj    ak   gromos type
 AO1P    AP  AO2P     ga_29   
 AO1P    AP  AO5*     ga_14   
 AO1P    AP   O3P     ga_14   
 AO2P    AP  AO5*     ga_14   
 AO2P    AP   O3P     ga_14   
 AO5*    AP   O3P     ga_5    
   AP  AO5*  AC5*     ga_26   
   AP   O3P    NP     ga_26   
  O3P    NP  NO1P     ga_14   
  O3P    NP  NO2P     ga_14   
  O3P    NP  NO5*     ga_5    
 NO1P    NP  NO2P     ga_29   
 NO1P    NP  NO5*     ga_14   
 NO2P    NP  NO5*     ga_14   
   NP  NO5*  NC5*     ga_26   
 AO5*  AC5*  AC4*     ga_9    
 AC5*  AC4*  AO4*     ga_9    
 AC5*  AC4*  AC3*     ga_8    
 AO4*  AC4*  AC3*     ga_9    
 AC4*  AO4*  AC1*     ga_10   
 AO4*  AC1*   AN9     ga_9    
 AO4*  AC1*  AC2*     ga_9    
  AN9  AC1*  AC2*     ga_9    
 AC1*   AN9   AC4     ga_37   
 AC1*   AN9   AC8     ga_37   
  AC4   AN9   AC8     ga_7    
  AN9   AC4   AN3     ga_39   
  AN9   AC4   AC5     ga_7    
  AN3   AC4   AC5     ga_27   
  AC4   AN3   AC2     ga_27   
  AN3   AC2   AN1     ga_27   
  AC2   AN1   AC6     ga_27   
  AN1   AC6   AN6     ga_27   
  AN1   AC6   AC5     ga_27   
  AN6   AC6   AC5     ga_27   
  AC6   AN6  AH61     ga_23   
  AC6   AN6  AH62     ga_23   
 AH61   AN6  AH62     ga_24   
  AC4   AC5   AC6     ga_27   
  AC4   AC5   AN7     ga_7    
  AC6   AC5   AN7     ga_39   
  AC5   AN7   AC8     ga_7    
  AN9   AC8   AN7     ga_7    
 AC1*  AC2*  AO2*     ga_9    
 AC1*  AC2*  AC3*     ga_8    
 AO2*  AC2*  AC3*     ga_9    
 AC2*  AO2*  AP2*     ga_26   
 AO2*  AP2*  AO6*     ga_14   
 AO2*  AP2*  AO7*     ga_14   
 AO2*  AP2*  AO8*     ga_5    
 AO6*  AP2*  AO7*     ga_29   
 AO6*  AP2*  AO8*     ga_14   
 AO7*  AP2*  AO8*     ga_14   
 AP2*  AO8*  AH8*     ga_12   
 AC4*  AC3*  AC2*     ga_8    
 AC4*  AC3*  AO3*     ga_9    
 AC2*  AC3*  AO3*     ga_9    
 AC3*  AO3*  AH3*     ga_12   
 NO5*  NC5*  NC4*     ga_9    
 NC5*  NC4*  NO4*     ga_9    
 NC5*  NC4*  NC3*     ga_8    
 NO4*  NC4*  NC3*     ga_9    
 NC4*  NO4*  NC1*     ga_10   
 NO4*  NC1*   NN1     ga_9    
 NO4*  NC1*  NC2*     ga_9    
  NN1  NC1*  NC2*     ga_8    
 NC1*   NN1   NC6     ga_27   
 NC1*   NN1   NC2     ga_27   
  NC6   NN1   NC2     ga_27   
  NN1   NC6   NC5     ga_27   
  NN1   NC2   NC3     ga_27   
  NC2   NC3   NC4     ga_27   
  NC2   NC3   NC7     ga_27   
  NC4   NC3   NC7     ga_27   
  NC3   NC4   NC5     ga_27   
  NC6   NC5   NC4     ga_27   
  NC3   NC7   NO7     ga_30   
  NC3   NC7   NN7     ga_19   
  NO7   NC7   NN7     ga_33   
  NC7   NN7  NH71     ga_23   
  NC7   NN7  NH72     ga_23   
 NH71   NN7  NH72     ga_24   
 NC1*  NC2*  NO2*     ga_9    
 NC1*  NC2*  NC3*     ga_8    
 NO2*  NC2*  NC3*     ga_9    
 NC2*  NO2*  NH2*     ga_12   
 NC4*  NC3*  NC2*     ga_8    
 NC4*  NC3*  NO3*     ga_9    
 NC2*  NC3*  NO3*     ga_9    
 NC3*  NO3*  NH3*     ga_12   
 [ impropers ]
;  ai    aj    ak    al   gromos type
 AC1*   AC4   AC8   AN9     gi_1    
  AN9   AC4   AC5   AN7     gi_1    
  AC4   AN9   AN3   AC5     gi_1    
  AC4   AN9   AC8   AN7     gi_1    
  AC4   AN3   AC2   AN1     gi_1    
  AC4   AC5   AN7   AC8     gi_1    
  AN3   AC4   AC5   AC6     gi_1    
  AN3   AC2   AN1   AC6     gi_1    
  AC2   AN1   AC6   AC5     gi_1    
  AN1   AC6   AC5   AC4     gi_1    
  AN6   AN1   AC5   AC6     gi_1    
  AN6  AH61  AH62   AC6     gi_1    
  AC5   AC4   AN3   AC2     gi_1    
  AC5   AC6   AN7   AC4     gi_1    
  AC5   AN7   AC8   AN9     gi_1    
  AC8   AN9   AC4   AC5     gi_1    
 AC2*  AO4*   AN9  AC1*     gi_2    
 AC2*  AO2*  AC3*  AC1*     gi_2    
 AC3*  AC5*  AO4*  AC4*     gi_2    
 AC3*  AC2*  AO3*  AC4*     gi_2    
  NN1   NC6   NC2  NC1*     gi_1    
  NN1   NC6   NC5   NC4     gi_1    
  NN1   NC2   NC3   NC4     gi_1    
  NC6   NN1   NC2   NC3     gi_1    
  NC2   NN1   NC6   NC5     gi_1    
  NC2   NC3   NC4   NC5     gi_1    
  NC3   NC4   NC5   NC6     gi_1    
  NC7   NC2   NC4   NC3     gi_1    
  NC7   NO7   NN7   NC3     gi_1    
  NN7  NH71  NH72   NC7     gi_1    
 NC2*  NO4*   NN1  NC1*     gi_2    
 NC2*  NO2*  NC3*  NC1*     gi_2    
 NC3*  NC5*  NO4*  NC4*     gi_2    
 NC3*  NC2*  NO3*  NC4*     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  O3P    AP  AO5*  AC5*     gd_19   
  O3P    AP  AO5*  AC5*     gd_22   
 AO5*    AP   O3P    NP     gd_19   
 AO5*    AP   O3P    NP     gd_22   
   AP  AO5*  AC5*  AC4*     gd_29   
   AP   O3P    NP  NO5*     gd_19   
   AP   O3P    NP  NO5*     gd_22   
  O3P    NP  NO5*  NC5*     gd_19   
  O3P    NP  NO5*  NC5*     gd_22   
   NP  NO5*  NC5*  NC4*     gd_29   
 AO5*  AC5*  AC4*  AO4*     gd_18   
 AO5*  AC5*  AC4*  AC3*     gd_17   
 AO5*  AC5*  AC4*  AC3*     gd_34   
 AC3*  AC4*  AO4*  AC1*     gd_29   
 AC5*  AC4*  AC3*  AC2*     gd_34   
 AC5*  AC4*  AC3*  AO3*     gd_17   
 AO4*  AC4*  AC3*  AC2*     gd_17   
 AO4*  AC4*  AC3*  AO3*     gd_18   
 AC4*  AO4*  AC1*  AC2*     gd_29   
 AO4*  AC1*   AN9   AC4     gd_16   
 AO4*  AC1*  AC2*  AO2*     gd_18   
 AO4*  AC1*  AC2*  AC3*     gd_17   
 AO4*  AC1*  AC2*  AC3*     gd_34   
  AN9  AC1*  AC2*  AO2*     gd_17   
  AC5   AC6   AN6  AH61     gd_14   
 AC1*  AC2*  AO2*  AP2*     gd_23   
 AC1*  AC2*  AC3*  AC4*     gd_34   
 AC1*  AC2*  AC3*  AO3*     gd_17   
 AO2*  AC2*  AC3*  AC4*     gd_17   
 AO2*  AC2*  AC3*  AO3*     gd_18   
 AC2*  AO2*  AP2*  AO8*     gd_19   
 AC2*  AO2*  AP2*  AO8*     gd_22   
 AO2*  AP2*  AO8*  AH8*     gd_19   
 AO2*  AP2*  AO8*  AH8*     gd_22   
 AC4*  AC3*  AO3*  AH3*     gd_23   
 NO5*  NC5*  NC4*  NO4*     gd_18   
 NO5*  NC5*  NC4*  NC3*     gd_17   
 NO5*  NC5*  NC4*  NC3*     gd_34   
 NC3*  NC4*  NO4*  NC1*     gd_29   
 NC5*  NC4*  NC3*  NC2*     gd_34   
 NC5*  NC4*  NC3*  NO3*     gd_17   
 NO4*  NC4*  NC3*  NC2*     gd_17   
 NO4*  NC4*  NC3*  NO3*     gd_18   
 NC4*  NO4*  NC1*  NC2*     gd_29   
 NO4*  NC1*   NN1   NC2     gd_16   
 NO4*  NC1*  NC2*  NO2*     gd_18   
 NO4*  NC1*  NC2*  NC3*     gd_17   
 NO4*  NC1*  NC2*  NC3*     gd_34   
  NN1  NC1*  NC2*  NO2*     gd_17   
  NC2   NC3   NC7   NN7     gd_10   
  NC3   NC7   NN7  NH71     gd_14   
 NC1*  NC2*  NO2*  NH2*     gd_23   
 NC1*  NC2*  NC3*  NC4*     gd_34   
 NC1*  NC2*  NC3*  NO3*     gd_17   
 NO2*  NC2*  NC3*  NC4*     gd_17   
 NO2*  NC2*  NC3*  NO3*     gd_18   
 NC4*  NC3*  NO3*  NH3*     gd_23   

[ NDPHN ]
 [ atoms ]
   AP     P     1.02000     0
 AO1P    OA    -0.54800     0
 AH1P     H     0.39800     0
 AO2P     O    -0.38000     0
 AO5*    OA    -0.36000     0
  O3P    OA    -0.26000     1
   NP     P     1.02000     1
 NO1P    OA    -0.54800     1
 NH1P     H     0.39800     1
 NO2P     O    -0.38000     1
 NO5*    OA    -0.36000     1
 AC5*   CH2     0.00000     2
 AC4*   CH1     0.16000     3
 AO4*    OA    -0.36000     3
 AC1*   CH1     0.20000     3
  AN9    NR    -0.20000     4
  AC4     C     0.20000     4
  AN3    NR    -0.36000     5
  AC2   CR1     0.36000     5
  AN1    NR    -0.36000     6
  AC6     C     0.36000     6
  AN6    NT    -0.83000     7
 AH61     H     0.41500     7
 AH62     H     0.41500     7
  AC5     C     0.00000     8
  AN7    NR    -0.36000     8
  AC8   CR1     0.36000     8
 AC2*   CH1     0.15000     9
 AO2*    OA    -0.36000     9
 AP2*     P     0.89000     9
 AO6*     O    -0.38000     9
 AO7*    OA    -0.54800     9
 AH7*     H     0.39800     9
 AO8*    OA    -0.54800     9
 AH8*     H     0.39800     9
 AC3*   CH1     0.15000    10
 AO3*    OA    -0.54800    10
 AH3*     H     0.39800    10
 NC5*   CH2     0.00000    11
 NC4*   CH1     0.16000    12
 NO4*    OA    -0.36000    12
 NC1*   CH1     0.20000    12
  NN1    NR    -0.20000    13
  NC6   CR1     0.20000    13
  NC2   CR1     0.00000    13
  NC3     C     0.00000    13
  NC4   CH2     0.00000    13
  NC5   CR1     0.00000    13
  NC7     C     0.38000    14
  NO7     O    -0.38000    14
  NN7    NT    -0.83000    15
 NH71     H     0.41500    15
 NH72     H     0.41500    15
 NC2*   CH1     0.15000    16
 NO2*    OA    -0.54800    16
 NH2*     H     0.39800    16
 NC3*   CH1     0.15000    17
 NO3*    OA    -0.54800    17
 NH3*     H     0.39800    17
 [ bonds ]
   AP  AO1P    gb_28   
   AP  AO2P    gb_24   
   AP  AO5*    gb_28   
   AP   O3P    gb_28   
 AO1P  AH1P    gb_1    
 AO5*  AC5*    gb_20   
  O3P    NP    gb_28   
   NP  NO1P    gb_28   
   NP  NO2P    gb_24   
   NP  NO5*    gb_28   
 NO1P  NH1P    gb_1    
 NO5*  NC5*    gb_20   
 AC5*  AC4*    gb_26   
 AC4*  AO4*    gb_20   
 AC4*  AC3*    gb_26   
 AO4*  AC1*    gb_20   
 AC1*   AN9    gb_22   
 AC1*  AC2*    gb_26   
  AN9   AC4    gb_10   
  AN9   AC8    gb_10   
  AC4   AN3    gb_12   
  AC4   AC5    gb_16   
  AN3   AC2    gb_7    
  AC2   AN1    gb_7    
  AN1   AC6    gb_12   
  AC6   AN6    gb_9    
  AC6   AC5    gb_16   
  AN6  AH61    gb_2    
  AN6  AH62    gb_2    
  AC5   AN7    gb_10   
  AN7   AC8    gb_10   
 AC2*  AO2*    gb_20   
 AC2*  AC3*    gb_26   
 AO2*  AP2*    gb_28   
 AP2*  AO6*    gb_24   
 AP2*  AO7*    gb_28   
 AP2*  AO8*    gb_28   
 AO7*  AH7*    gb_1    
 AO8*  AH8*    gb_1    
 AC3*  AO3*    gb_20   
 AO3*  AH3*    gb_1    
 NC5*  NC4*    gb_26   
 NC4*  NO4*    gb_20   
 NC4*  NC3*    gb_26   
 NO4*  NC1*    gb_20   
 NC1*   NN1    gb_23   
 NC1*  NC2*    gb_26   
  NN1   NC6    gb_17   
  NN1   NC2    gb_17   
  NC6   NC5    gb_16   
  NC2   NC3    gb_16   
  NC3   NC4    gb_15   
  NC3   NC7    gb_27   
  NC4   NC5    gb_15   
  NC7   NO7    gb_5    
  NC7   NN7    gb_9    
  NN7  NH71    gb_2    
  NN7  NH72    gb_2    
 NC2*  NO2*    gb_20   
 NC2*  NC3*    gb_26   
 NO2*  NH2*    gb_1    
 NC3*  NO3*    gb_20   
 NO3*  NH3*    gb_1    
 [ exclusions ]
;  ai    aj
 AH1P  AO2P
 AH1P  AO5*
 AH1P   O3P
  O3P  NH1P
 NH1P  NO2P
 NH1P  NO5*
 AC1*   AN3
 AC1*   AC5
 AC1*   AN7
  AN9   AC2
  AN9   AC6
  AC4   AN1
  AC4   AN6
  AN3   AC6
  AN3   AN7
  AN3   AC8
  AC2   AN6
  AC2   AC5
  AN1   AN7
  AC6   AC8
  AN6   AN7
 AO2*  AH7*
 AO2*  AH8*
 AO6*  AH7*
 AO6*  AH8*
 AO7*  AH8*
 AH7*  AO8*
 AH7*  AH8*
 NC1*   NC3
 NC1*   NC5
  NN1   NC4
  NN1   NC7
  NC6   NC3
  NC2   NC5
  NC5   NC7
 [ angles ]
;  ai    aj    ak   gromos type
 AO1P    AP  AO2P     ga_14   
 AO1P    AP  AO5*     ga_14   
 AO1P    AP   O3P     ga_14   
 AO2P    AP  AO5*     ga_14   
 AO2P    AP   O3P     ga_14   
 AO5*    AP   O3P     ga_14   
   AP  AO1P  AH1P     ga_12   
   AP  AO5*  AC5*     ga_26   
   AP   O3P    NP     ga_26   
  O3P    NP  NO1P     ga_14   
  O3P    NP  NO2P     ga_14   
  O3P    NP  NO5*     ga_14   
 NO1P    NP  NO2P     ga_14   
 NO1P    NP  NO5*     ga_14   
 NO2P    NP  NO5*     ga_14   
   NP  NO1P  NH1P     ga_12   
   NP  NO5*  NC5*     ga_26   
 AO5*  AC5*  AC4*     ga_9    
 AC5*  AC4*  AO4*     ga_9    
 AC5*  AC4*  AC3*     ga_8    
 AO4*  AC4*  AC3*     ga_9    
 AC4*  AO4*  AC1*     ga_10   
 AO4*  AC1*   AN9     ga_9    
 AO4*  AC1*  AC2*     ga_9    
  AN9  AC1*  AC2*     ga_9    
 AC1*   AN9   AC4     ga_37   
 AC1*   AN9   AC8     ga_37   
  AC4   AN9   AC8     ga_7    
  AN9   AC4   AN3     ga_39   
  AN9   AC4   AC5     ga_7    
  AN3   AC4   AC5     ga_27   
  AC4   AN3   AC2     ga_27   
  AN3   AC2   AN1     ga_27   
  AC2   AN1   AC6     ga_27   
  AN1   AC6   AN6     ga_27   
  AN1   AC6   AC5     ga_27   
  AN6   AC6   AC5     ga_27   
  AC6   AN6  AH61     ga_23   
  AC6   AN6  AH62     ga_23   
 AH61   AN6  AH62     ga_24   
  AC4   AC5   AC6     ga_27   
  AC4   AC5   AN7     ga_7    
  AC6   AC5   AN7     ga_39   
  AC5   AN7   AC8     ga_7    
  AN9   AC8   AN7     ga_7    
 AC1*  AC2*  AO2*     ga_9    
 AC1*  AC2*  AC3*     ga_8    
 AO2*  AC2*  AC3*     ga_9    
 AC2*  AO2*  AP2*     ga_26   
 AO2*  AP2*  AO6*     ga_14   
 AO2*  AP2*  AO7*     ga_14   
 AO2*  AP2*  AO8*     ga_14   
 AO6*  AP2*  AO7*     ga_14   
 AO6*  AP2*  AO8*     ga_14   
 AO7*  AP2*  AO8*     ga_14   
 AP2*  AO7*  AH7*     ga_12   
 AP2*  AO8*  AH8*     ga_12   
 AC4*  AC3*  AC2*     ga_8    
 AC4*  AC3*  AO3*     ga_9    
 AC2*  AC3*  AO3*     ga_9    
 AC3*  AO3*  AH3*     ga_12   
 NO5*  NC5*  NC4*     ga_9    
 NC5*  NC4*  NO4*     ga_9    
 NC5*  NC4*  NC3*     ga_8    
 NO4*  NC4*  NC3*     ga_9    
 NC4*  NO4*  NC1*     ga_10   
 NO4*  NC1*   NN1     ga_9    
 NO4*  NC1*  NC2*     ga_9    
  NN1  NC1*  NC2*     ga_8    
 NC1*   NN1   NC6     ga_27   
 NC1*   NN1   NC2     ga_27   
  NC6   NN1   NC2     ga_27   
  NN1   NC6   NC5     ga_27   
  NN1   NC2   NC3     ga_27   
  NC2   NC3   NC4     ga_27   
  NC2   NC3   NC7     ga_27   
  NC4   NC3   NC7     ga_27   
  NC3   NC4   NC5     ga_27   
  NC6   NC5   NC4     ga_27   
  NC3   NC7   NO7     ga_30   
  NC3   NC7   NN7     ga_19   
  NO7   NC7   NN7     ga_33   
  NC7   NN7  NH71     ga_23   
  NC7   NN7  NH72     ga_23   
 NH71   NN7  NH72     ga_24   
 NC1*  NC2*  NO2*     ga_9    
 NC1*  NC2*  NC3*     ga_8    
 NO2*  NC2*  NC3*     ga_9    
 NC2*  NO2*  NH2*     ga_12   
 NC4*  NC3*  NC2*     ga_8    
 NC4*  NC3*  NO3*     ga_9    
 NC2*  NC3*  NO3*     ga_9    
 NC3*  NO3*  NH3*     ga_12   
 [ impropers ]
;  ai    aj    ak    al   gromos type
 AC1*   AC4   AC8   AN9     gi_1    
  AN9   AC4   AC5   AN7     gi_1    
  AC4   AN9   AN3   AC5     gi_1    
  AC4   AN9   AC8   AN7     gi_1    
  AC4   AN3   AC2   AN1     gi_1    
  AC4   AC5   AN7   AC8     gi_1    
  AN3   AC4   AC5   AC6     gi_1    
  AN3   AC2   AN1   AC6     gi_1    
  AC2   AN1   AC6   AC5     gi_1    
  AN1   AC6   AC5   AC4     gi_1    
  AN6   AN1   AC5   AC6     gi_1    
  AN6  AH61  AH62   AC6     gi_1    
  AC5   AC4   AN3   AC2     gi_1    
  AC5   AC6   AN7   AC4     gi_1    
  AC5   AN7   AC8   AN9     gi_1    
  AC8   AN9   AC4   AC5     gi_1    
 AC2*  AO4*   AN9  AC1*     gi_2    
 AC2*  AO2*  AC3*  AC1*     gi_2    
 AC3*  AC5*  AO4*  AC4*     gi_2    
 AC3*  AC2*  AO3*  AC4*     gi_2    
  NN1   NC6   NC2  NC1*     gi_1    
  NN1   NC6   NC5   NC4     gi_1    
  NN1   NC2   NC3   NC4     gi_1    
  NC6   NN1   NC2   NC3     gi_1    
  NC2   NN1   NC6   NC5     gi_1    
  NC2   NC3   NC4   NC5     gi_1    
  NC3   NC4   NC5   NC6     gi_1    
  NC7   NC2   NC4   NC3     gi_1    
  NC7   NO7   NN7   NC3     gi_1    
  NN7  NH71  NH72   NC7     gi_1    
 NC2*  NO4*   NN1  NC1*     gi_2    
 NC2*  NO2*  NC3*  NC1*     gi_2    
 NC3*  NC5*  NO4*  NC4*     gi_2    
 NC3*  NC2*  NO3*  NC4*     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
 AO5*    AP  AO1P  AH1P     gd_19   
 AO5*    AP  AO1P  AH1P     gd_22   
  O3P    AP  AO5*  AC5*     gd_19   
  O3P    AP  AO5*  AC5*     gd_22   
 AO5*    AP   O3P    NP     gd_19   
 AO5*    AP   O3P    NP     gd_22   
   AP  AO5*  AC5*  AC4*     gd_29   
   AP   O3P    NP  NO5*     gd_19   
   AP   O3P    NP  NO5*     gd_22   
 NO5*    NP  NO1P  NH1P     gd_19   
 NO5*    NP  NO1P  NH1P     gd_22   
  O3P    NP  NO5*  NC5*     gd_19   
  O3P    NP  NO5*  NC5*     gd_22   
   NP  NO5*  NC5*  NC4*     gd_29   
 AO5*  AC5*  AC4*  AO4*     gd_18   
 AO5*  AC5*  AC4*  AC3*     gd_17   
 AO5*  AC5*  AC4*  AC3*     gd_34   
 AC3*  AC4*  AO4*  AC1*     gd_29   
 AC5*  AC4*  AC3*  AC2*     gd_34   
 AC5*  AC4*  AC3*  AO3*     gd_17   
 AO4*  AC4*  AC3*  AC2*     gd_17   
 AO4*  AC4*  AC3*  AO3*     gd_18   
 AC4*  AO4*  AC1*  AC2*     gd_29   
 AO4*  AC1*   AN9   AC4     gd_16   
 AO4*  AC1*  AC2*  AO2*     gd_18   
 AO4*  AC1*  AC2*  AC3*     gd_17   
 AO4*  AC1*  AC2*  AC3*     gd_34   
  AN9  AC1*  AC2*  AO2*     gd_17   
  AC5   AC6   AN6  AH61     gd_14   
 AC1*  AC2*  AO2*  AP2*     gd_23   
 AC1*  AC2*  AC3*  AC4*     gd_34   
 AC1*  AC2*  AC3*  AO3*     gd_17   
 AO2*  AC2*  AC3*  AC4*     gd_17   
 AO2*  AC2*  AC3*  AO3*     gd_18   
 AC2*  AO2*  AP2*  AO8*     gd_19   
 AC2*  AO2*  AP2*  AO8*     gd_22   
 AO2*  AP2*  AO7*  AH7*     gd_19   
 AO2*  AP2*  AO7*  AH7*     gd_22   
 AO2*  AP2*  AO8*  AH8*     gd_19   
 AO2*  AP2*  AO8*  AH8*     gd_22   
 AC4*  AC3*  AO3*  AH3*     gd_23   
 NO5*  NC5*  NC4*  NO4*     gd_18   
 NO5*  NC5*  NC4*  NC3*     gd_17   
 NO5*  NC5*  NC4*  NC3*     gd_34   
 NC3*  NC4*  NO4*  NC1*     gd_29   
 NC5*  NC4*  NC3*  NC2*     gd_34   
 NC5*  NC4*  NC3*  NO3*     gd_17   
 NO4*  NC4*  NC3*  NC2*     gd_17   
 NO4*  NC4*  NC3*  NO3*     gd_18   
 NC4*  NO4*  NC1*  NC2*     gd_29   
 NO4*  NC1*   NN1   NC2     gd_16   
 NO4*  NC1*  NC2*  NO2*     gd_18   
 NO4*  NC1*  NC2*  NC3*     gd_17   
 NO4*  NC1*  NC2*  NC3*     gd_34   
  NN1  NC1*  NC2*  NO2*     gd_17   
  NC2   NC3   NC7   NN7     gd_10   
  NC3   NC7   NN7  NH71     gd_14   
 NC1*  NC2*  NO2*  NH2*     gd_23   
 NC1*  NC2*  NC3*  NC4*     gd_34   
 NC1*  NC2*  NC3*  NO3*     gd_17   
 NO2*  NC2*  NC3*  NC4*     gd_17   
 NO2*  NC2*  NC3*  NO3*     gd_18   
 NC4*  NC3*  NO3*  NH3*     gd_23   

[ GLCA ]
 [ atoms ]
   C4   CH1     0.23200     0
   C3   CH1     0.23200     1
   O3    OA    -0.64200     1
  HO3     H     0.41000     1
   C2   CH1     0.23200     2
   O2    OA    -0.64200     2
  HO2     H     0.41000     2
   C6   CH2     0.23200     3
   O6    OA    -0.64200     3
  HO6     H     0.41000     3
   C5   CH1     0.37600     4
   O5    OA    -0.48000     4
   C1   CH1       0.232     4
   O1    OA      -0.360     4
 [ bonds ]
   C4    C3    gb_26   
   C4    C5    gb_26   
   C3    O3    gb_20   
   C3    C2    gb_26   
   O3   HO3    gb_1    
   C2    O2    gb_20   
   C2    C1    gb_26   
   O2   HO2    gb_1    
   C6    O6    gb_20   
   C6    C5    gb_26   
   O6   HO6    gb_1    
   C5    O5    gb_20   
   O5    C1    gb_20   
   C1    O1    gb_20   
   O1   +C4    gb_20   
 [ angles ]
;  ai    aj    ak   gromos type
  -C1   -O1    C4     ga_10   
  -O1    C4    C3     ga_9    
  -O1    C4    C5     ga_9    
   C3    C4    C5     ga_8    
   C4    C3    O3     ga_9    
   C4    C3    C2     ga_8    
   O3    C3    C2     ga_9    
   C3    O3   HO3     ga_12   
   C3    C2    O2     ga_9    
   C3    C2    C1     ga_8    
   O2    C2    C1     ga_9    
   C2    O2   HO2     ga_12   
   O6    C6    C5     ga_9    
   C6    O6   HO6     ga_12   
   C4    C5    C6     ga_8    
   C4    C5    O5     ga_9    
   C6    C5    O5     ga_9    
   C5    O5    C1     ga_10   
   C2    C1    O5     ga_9    
   C2    C1    O1     ga_9    
   O5    C1    O1     ga_9    
   C1    O1   +C4     ga_10   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   C4    C6    O5    C5     gi_2    
   C3    O3    C2    C4     gi_2    
   C5   -O1    C3    C4     gi_2    
   C1    C3    O2    C2     gi_2    
   C1    O5    O1    C2     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -C1   -O1    C4    C3     gd_30   
  -O1    C4    C3    O3     gd_18   
  -O1    C4    C3    C2     gd_17   
   C5    C4    C3    O3     gd_17   
   C5    C4    C3    C2     gd_34   
  -O1    C4    C5    C6     gd_17   
   C3    C4    C5    C6     gd_34   
   C3    C4    C5    O5     gd_17   
   C2    C3    O3   HO3     gd_30   
   C4    C3    C2    O2     gd_17   
   C4    C3    C2    C1     gd_34   
   O3    C3    C2    O2     gd_18   
   O3    C3    C2    C1     gd_17   
   C1    C2    O2   HO2     gd_30   
   C3    C2    C1    O5     gd_17   
   C3    C2    C1    O1     gd_17   
   C3    C2    C1    O1     gd_34   
   O2    C2    C1    O1     gd_18   
   C5    C6    O6   HO6     gd_30   
   O6    C6    C5    O5     gd_5    
   O6    C6    C5    O5     gd_37   
   C4    C5    O5    C1     gd_29   
   C5    O5    C1    C2     gd_29   
   O5    C1    O1   +C4     gd_6    
   O5    C1    O1   +C4     gd_28   

[ GLCB ]
 [ atoms ]
   C4   CH1     0.23200     0
   C3   CH1     0.23200     1
   O3    OA    -0.64200     1
  HO3     H     0.41000     1
   C2   CH1     0.23200     2
   O2    OA    -0.64200     2
  HO2     H     0.41000     2
   C6   CH2     0.23200     3
   O6    OA    -0.64200     3
  HO6     H     0.41000     3
   C5   CH1     0.37600     4
   O5    OA    -0.48000     4
   C1   CH1       0.232     4
   O1    OA      -0.360     4
 [ bonds ]
   C4    C3    gb_26   
   C4    C5    gb_26   
   C3    O3    gb_20   
   C3    C2    gb_26   
   O3   HO3    gb_1    
   C2    O2    gb_20   
   C2    C1    gb_26   
   O2   HO2    gb_1    
   C6    O6    gb_20   
   C6    C5    gb_26   
   O6   HO6    gb_1    
   C5    O5    gb_20   
   O5    C1    gb_20   
   C1    O1    gb_20   
   O1   +C4    gb_20   
 [ angles ]
;  ai    aj    ak   gromos type
  -C1   -O1    C4     ga_10   
  -O1    C4    C3     ga_9    
  -O1    C4    C5     ga_9    
   C3    C4    C5     ga_8    
   C4    C3    O3     ga_9    
   C4    C3    C2     ga_8    
   O3    C3    C2     ga_9    
   C3    O3   HO3     ga_12   
   C3    C2    O2     ga_9    
   C3    C2    C1     ga_8    
   O2    C2    C1     ga_9    
   C2    O2   HO2     ga_12   
   O6    C6    C5     ga_9    
   C6    O6   HO6     ga_12   
   C4    C5    C6     ga_8    
   C4    C5    O5     ga_9    
   C6    C5    O5     ga_9    
   C5    O5    C1     ga_10   
   C2    C1    O5     ga_9    
   C2    C1    O1     ga_9    
   O5    C1    O1     ga_9    
   C1    O1   +C4     ga_10   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   C4    C6    O5    C5     gi_2    
   C3    O3    C2    C4     gi_2    
   C2    O5    O1    C1     gi_2    
   C5   -O1    C3    C4     gi_2    
   C1    C3    O2    C2     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -C1   -O1    C4    C3     gd_30   
  -O1    C4    C3    O3     gd_18   
  -O1    C4    C3    C2     gd_17   
   C5    C4    C3    O3     gd_17   
   C5    C4    C3    C2     gd_34   
  -O1    C4    C5    C6     gd_17   
   C3    C4    C5    C6     gd_34   
   C3    C4    C5    O5     gd_17   
   C2    C3    O3   HO3     gd_30   
   C4    C3    C2    O2     gd_17   
   C4    C3    C2    C1     gd_34   
   O3    C3    C2    O2     gd_18   
   O3    C3    C2    C1     gd_17   
   C1    C2    O2   HO2     gd_30   
   C3    C2    C1    O5     gd_17   
   C3    C2    C1    O1     gd_17   
   C3    C2    C1    O1     gd_34   
   O2    C2    C1    O1     gd_18   
   C5    C6    O6   HO6     gd_30   
   O6    C6    C5    O5     gd_5    
   O6    C6    C5    O5     gd_37   
   C4    C5    O5    C1     gd_29   
   C5    O5    C1    C2     gd_29   
   O5    C1    O1   +C4     gd_2    
   O5    C1    O1   +C4     gd_32   

[ GALA ]
 [ atoms ]
   C4   CH1     0.23200     0
   C3   CH1     0.23200     1
   O3    OA    -0.64200     1
  HO3     H     0.41000     1
   C2   CH1     0.23200     2
   O2    OA    -0.64200     2
  HO2     H     0.41000     2
   C6   CH2     0.23200     3
   O6    OA    -0.64200     3
  HO6     H     0.41000     3
   C5   CH1     0.37600     4
   O5    OA    -0.48000     4
   C1   CH1       0.232     4
   O1    OA      -0.360     4
 [ bonds ]
   C4    C3    gb_26   
   C4    C5    gb_26   
   C3    O3    gb_20   
   C3    C2    gb_26   
   O3   HO3    gb_1    
   C2    O2    gb_20   
   C2    C1    gb_26   
   O2   HO2    gb_1    
   C6    O6    gb_20   
   C6    C5    gb_26   
   O6   HO6    gb_1    
   C5    O5    gb_20   
   O5    C1    gb_20   
   C1    O1    gb_20   
   O1   +C4    gb_20   
 [ angles ]
;  ai    aj    ak   gromos type
  -C1   -O1    C4     ga_10   
  -O1    C4    C3     ga_9    
  -O1    C4    C5     ga_9    
   C3    C4    C5     ga_8    
   C4    C3    O3     ga_9    
   C4    C3    C2     ga_8    
   O3    C3    C2     ga_9    
   C3    O3   HO3     ga_12   
   C3    C2    O2     ga_9    
   C3    C2    C1     ga_8    
   O2    C2    C1     ga_9    
   C2    O2   HO2     ga_12   
   O6    C6    C5     ga_9    
   C6    O6   HO6     ga_12   
   C4    C5    C6     ga_8    
   C4    C5    O5     ga_9    
   C6    C5    O5     ga_9    
   C5    O5    C1     ga_10   
   C2    C1    O5     ga_9    
   C2    C1    O1     ga_9    
   O5    C1    O1     ga_9    
   C1    O1   +C4     ga_10   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   C4   -O1    C3    C5     gi_2    
   C4    C6    O5    C5     gi_2    
   C3    O3    C2    C4     gi_2    
   C1    C3    O2    C2     gi_2    
   C1    O5    O1    C2     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -C1   -O1    C4    C3     gd_30   
  -O1    C4    C3    O3     gd_18   
  -O1    C4    C3    C2     gd_17   
   C5    C4    C3    O3     gd_17   
   C5    C4    C3    C2     gd_34   
  -O1    C4    C5    C6     gd_17   
   C3    C4    C5    C6     gd_34   
   C3    C4    C5    O5     gd_17   
   C2    C3    O3   HO3     gd_30   
   C4    C3    C2    O2     gd_17   
   C4    C3    C2    C1     gd_34   
   O3    C3    C2    O2     gd_18   
   O3    C3    C2    C1     gd_17   
   C1    C2    O2   HO2     gd_30   
   C3    C2    C1    O5     gd_17   
   C3    C2    C1    O1     gd_17   
   C3    C2    C1    O1     gd_34   
   O2    C2    C1    O1     gd_18   
   C5    C6    O6   HO6     gd_30   
   O6    C6    C5    C4     gd_1    
   O6    C6    C5    O5     gd_3    
   O6    C6    C5    O5     gd_35   
   C4    C5    O5    C1     gd_29   
   C5    O5    C1    C2     gd_29   
   O5    C1    O1   +C4     gd_6    
   O5    C1    O1   +C4     gd_28   

[ GALB ]
 [ atoms ]
   C4   CH1     0.23200     0
   C3   CH1     0.23200     1
   O3    OA    -0.64200     1
  HO3     H     0.41000     1
   C2   CH1     0.23200     2
   O2    OA    -0.64200     2
  HO2     H     0.41000     2
   C6   CH2     0.23200     3
   O6    OA    -0.64200     3
  HO6     H     0.41000     3
   C5   CH1     0.37600     4
   O5    OA    -0.48000     4
   C1   CH1       0.232     4
   O1    OA      -0.360     4
 [ bonds ]
   C4    C3    gb_26   
   C4    C5    gb_26   
   C3    O3    gb_20   
   C3    C2    gb_26   
   O3   HO3    gb_1    
   C2    O2    gb_20   
   C2    C1    gb_26   
   O2   HO2    gb_1    
   C6    O6    gb_20   
   C6    C5    gb_26   
   O6   HO6    gb_1    
   C5    O5    gb_20   
   O5    C1    gb_20   
   C1    O1    gb_20   
   O1   +C4    gb_20   
 [ angles ]
;  ai    aj    ak   gromos type
  -C1   -O1    C4     ga_10   
  -O1    C4    C3     ga_9    
  -O1    C4    C5     ga_9    
   C3    C4    C5     ga_8    
   C4    C3    O3     ga_9    
   C4    C3    C2     ga_8    
   O3    C3    C2     ga_9    
   C3    O3   HO3     ga_12   
   C3    C2    O2     ga_9    
   C3    C2    C1     ga_8    
   O2    C2    C1     ga_9    
   C2    O2   HO2     ga_12   
   O6    C6    C5     ga_9    
   C6    O6   HO6     ga_12   
   C4    C5    C6     ga_8    
   C4    C5    O5     ga_9    
   C6    C5    O5     ga_9    
   C5    O5    C1     ga_10   
   C2    C1    O5     ga_9    
   C2    C1    O1     ga_9    
   O5    C1    O1     ga_9    
   C1    O1   +C4     ga_10   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   C4   -O1    C3    C5     gi_2    
   C4    C6    O5    C5     gi_2    
   C3    O3    C2    C4     gi_2    
   C2    O5    O1    C1     gi_2    
   C1    C3    O2    C2     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -C1   -O1    C4    C3     gd_30   
  -O1    C4    C3    O3     gd_18   
  -O1    C4    C3    C2     gd_17   
   C5    C4    C3    O3     gd_17   
   C5    C4    C3    C2     gd_34   
  -O1    C4    C5    C6     gd_17   
   C3    C4    C5    C6     gd_34   
   C3    C4    C5    O5     gd_17   
   C2    C3    O3   HO3     gd_30   
   C4    C3    C2    O2     gd_17   
   C4    C3    C2    C1     gd_34   
   O3    C3    C2    O2     gd_18   
   O3    C3    C2    C1     gd_17   
   C1    C2    O2   HO2     gd_30   
   C3    C2    C1    O5     gd_17   
   C3    C2    C1    O1     gd_17   
   C3    C2    C1    O1     gd_34   
   O2    C2    C1    O1     gd_18   
   C5    C6    O6   HO6     gd_30   
   O6    C6    C5    C4     gd_1    
   O6    C6    C5    O5     gd_3    
   O6    C6    C5    O5     gd_35   
   C4    C5    O5    C1     gd_29   
   C5    O5    C1    C2     gd_29   
   O5    C1    O1   +C4     gd_2    
   O5    C1    O1   +C4     gd_32   

[ MANA ]
 [ atoms ]
   C4   CH1     0.23200     0
   C3   CH1     0.23200     1
   O3    OA    -0.64200     1
  HO3     H     0.41000     1
   C2   CH1     0.23200     2
   O2    OA    -0.64200     2
  HO2     H     0.41000     2
   C6   CH2     0.23200     3
   O6    OA    -0.64200     3
  HO6     H     0.41000     3
   C5   CH1     0.37600     4
   O5    OA    -0.48000     4
   C1   CH1       0.232     4
   O1    OA      -0.360     4
 [ bonds ]
   C4    C3    gb_26   
   C4    C5    gb_26   
   C3    O3    gb_20   
   C3    C2    gb_26   
   O3   HO3    gb_1    
   C2    O2    gb_20   
   C2    C1    gb_26   
   O2   HO2    gb_1    
   C6    O6    gb_20   
   C6    C5    gb_26   
   O6   HO6    gb_1    
   C5    O5    gb_20   
   O5    C1    gb_20   
   C1    O1    gb_20   
   O1   +C4    gb_20   
 [ angles ]
;  ai    aj    ak   gromos type
  -C1   -O1    C4     ga_10   
  -O1    C4    C3     ga_9    
  -O1    C4    C5     ga_9    
   C3    C4    C5     ga_8    
   C4    C3    O3     ga_9    
   C4    C3    C2     ga_8    
   O3    C3    C2     ga_9    
   C3    O3   HO3     ga_12   
   C3    C2    O2     ga_9    
   C3    C2    C1     ga_8    
   O2    C2    C1     ga_9    
   C2    O2   HO2     ga_12   
   O6    C6    C5     ga_9    
   C6    O6   HO6     ga_12   
   C4    C5    C6     ga_8    
   C4    C5    O5     ga_9    
   C6    C5    O5     ga_9    
   C5    O5    C1     ga_10   
   C2    C1    O5     ga_9    
   C2    C1    O1     ga_9    
   O5    C1    O1     ga_9    
   C1    O1   +C4     ga_10   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   C4    C6    O5    C5     gi_2    
   C3    O3    C2    C4     gi_2    
   C2    C3    O2    C1     gi_2    
   C5   -O1    C3    C4     gi_2    
   C1    O5    O1    C2     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -C1   -O1    C4    C3     gd_30   
  -O1    C4    C3    O3     gd_18   
  -O1    C4    C3    C2     gd_17   
   C5    C4    C3    O3     gd_17   
   C5    C4    C3    C2     gd_34   
  -O1    C4    C5    C6     gd_17   
   C3    C4    C5    C6     gd_34   
   C3    C4    C5    O5     gd_17   
   C2    C3    O3   HO3     gd_30   
   C4    C3    C2    O2     gd_17   
   C4    C3    C2    C1     gd_34   
   O3    C3    C2    O2     gd_18   
   O3    C3    C2    C1     gd_17   
   C1    C2    O2   HO2     gd_30   
   C3    C2    C1    O5     gd_17   
   C3    C2    C1    O1     gd_17   
   C3    C2    C1    O1     gd_34   
   O2    C2    C1    O1     gd_18   
   C5    C6    O6   HO6     gd_30   
   O6    C6    C5    O5     gd_5    
   O6    C6    C5    O5     gd_37   
   C4    C5    O5    C1     gd_29   
   C5    O5    C1    C2     gd_29   
   O5    C1    O1   +C4     gd_6    
   O5    C1    O1   +C4     gd_28   

[ MANB ]
 [ atoms ]
   C4   CH1     0.23200     0
   C3   CH1     0.23200     1
   O3    OA    -0.64200     1
  HO3     H     0.41000     1
   C2   CH1     0.23200     2
   O2    OA    -0.64200     2
  HO2     H     0.41000     2
   C6   CH2     0.23200     3
   O6    OA    -0.64200     3
  HO6     H     0.41000     3
   C5   CH1     0.37600     4
   O5    OA    -0.48000     4
   C1   CH1       0.232     4
   O1    OA      -0.360     4
 [ bonds ]
   C4    C3    gb_26   
   C4    C5    gb_26   
   C3    O3    gb_20   
   C3    C2    gb_26   
   O3   HO3    gb_1    
   C2    O2    gb_20   
   C2    C1    gb_26   
   O2   HO2    gb_1    
   C6    O6    gb_20   
   C6    C5    gb_26   
   O6   HO6    gb_1    
   C5    O5    gb_20   
   O5    C1    gb_20   
   C1    O1    gb_20   
   O1   +C4    gb_20   
 [ angles ]
;  ai    aj    ak   gromos type
  -C1   -O1    C4     ga_10   
  -O1    C4    C3     ga_9    
  -O1    C4    C5     ga_9    
   C3    C4    C5     ga_8    
   C4    C3    O3     ga_9    
   C4    C3    C2     ga_8    
   O3    C3    C2     ga_9    
   C3    O3   HO3     ga_12   
   C3    C2    O2     ga_9    
   C3    C2    C1     ga_8    
   O2    C2    C1     ga_9    
   C2    O2   HO2     ga_12   
   O6    C6    C5     ga_9    
   C6    O6   HO6     ga_12   
   C4    C5    C6     ga_8    
   C4    C5    O5     ga_9    
   C6    C5    O5     ga_9    
   C5    O5    C1     ga_10   
   C2    C1    O5     ga_9    
   C2    C1    O1     ga_9    
   O5    C1    O1     ga_9    
   C1    O1   +C4     ga_10   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   C4    C6    O5    C5     gi_2    
   C3    O3    C2    C4     gi_2    
   C2    C3    O2    C1     gi_2    
   C2    O5    O1    C1     gi_2    
   C5   -O1    C3    C4     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -C1   -O1    C4    C3     gd_30   
  -O1    C4    C3    O3     gd_18   
  -O1    C4    C3    C2     gd_17   
   C5    C4    C3    O3     gd_17   
   C5    C4    C3    C2     gd_34   
  -O1    C4    C5    C6     gd_17   
   C3    C4    C5    C6     gd_34   
   C3    C4    C5    O5     gd_17   
   C2    C3    O3   HO3     gd_30   
   C4    C3    C2    O2     gd_17   
   C4    C3    C2    C1     gd_34   
   O3    C3    C2    O2     gd_18   
   O3    C3    C2    C1     gd_17   
   C1    C2    O2   HO2     gd_30   
   C3    C2    C1    O5     gd_17   
   C3    C2    C1    O1     gd_17   
   C3    C2    C1    O1     gd_34   
   O2    C2    C1    O1     gd_18   
   C5    C6    O6   HO6     gd_30   
   O6    C6    C5    O5     gd_5    
   O6    C6    C5    O5     gd_37   
   C4    C5    O5    C1     gd_29   
   C5    O5    C1    C2     gd_29   
   O5    C1    O1   +C4     gd_2    
   O5    C1    O1   +C4     gd_32   

[ TRH ]
 [ atoms ]
  HO4     H     0.41000     0
   O4    OA    -0.64200     0
   C4   CH1     0.23200     0
   C3   CH1     0.23200     1
   O3    OA    -0.64200     1
  HO3     H     0.41000     1
   C2   CH1     0.23200     2
   O2    OA    -0.64200     2
  HO2     H     0.41000     2
   C6   CH1     0.23200     3
   O6    OA    -0.64200     3
  HO6     H     0.41000     3
   C5   CH1     0.37800     4
   O5    OA    -0.45000     4
   C1   CH1     0.24200     4
   O1    OA    -0.34000     4
  C1'   CH1     0.24200     4
  O5'    OA    -0.45000     4
  C5'   CH1     0.37800     4
  C4'   CH1     0.27500     5
  O4'    OA    -0.60000     5
 HO4'     H     0.47000     5
  C3'   CH1     0.23200     6
  O3'    OA    -0.64200     6
 HO3'     H     0.41000     6
  C2'   CH1     0.23200     7
  O2'    OA    -0.64200     7
 HO2'     H     0.41000     7
  C6'   CH1     0.23200     8
  O6'    OA    -0.64200     8
 HO6'     H     0.41000     8
 [ bonds ]
  HO4    O4    gb_1    
   O4    C4    gb_20   
   C4    C3    gb_26   
   C4    C5    gb_26   
   C3    O3    gb_20   
   C3    C2    gb_26   
   O3   HO3    gb_1    
   C2    O2    gb_20   
   C2    C1    gb_26   
   O2   HO2    gb_1    
   C6    O6    gb_20   
   C6    C5    gb_26   
   O6   HO6    gb_1    
   C5    O5    gb_20   
   O5    C1    gb_20   
   C1    O1    gb_20   
   O1   C1'    gb_20   
  C1'   O5'    gb_20   
  C1'   C2'    gb_26   
  O5'   C5'    gb_20   
  C5'   C4'    gb_26   
  C5'   C6'    gb_26   
  C4'   O4'    gb_20   
  C4'   C3'    gb_26   
  O4'  HO4'    gb_1    
  C3'   O3'    gb_20   
  C3'   C2'    gb_26   
  O3'  HO3'    gb_1    
  C2'   O2'    gb_20   
  O2'  HO2'    gb_1    
  C6'   O6'    gb_20   
  O6'  HO6'    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
  HO4    O4    C4     ga_12   
   O4    C4    C3     ga_9    
   O4    C4    C5     ga_9    
   C3    C4    C5     ga_8    
   C4    C3    O3     ga_9    
   C4    C3    C2     ga_8    
   O3    C3    C2     ga_9    
   C3    O3   HO3     ga_12   
   C3    C2    O2     ga_9    
   C3    C2    C1     ga_8    
   O2    C2    C1     ga_9    
   C2    O2   HO2     ga_12   
   O6    C6    C5     ga_9    
   C6    O6   HO6     ga_12   
   C4    C5    C6     ga_8    
   C4    C5    O5     ga_9    
   C6    C5    O5     ga_9    
   C5    O5    C1     ga_10   
   C2    C1    O5     ga_9    
   C2    C1    O1     ga_9    
   O5    C1    O1     ga_9    
   C1    O1   C1'     ga_10   
   O1   C1'   O5'     ga_9    
   O1   C1'   C2'     ga_9    
  O5'   C1'   C2'     ga_9    
  C1'   O5'   C5'     ga_10   
  O5'   C5'   C4'     ga_9    
  O5'   C5'   C6'     ga_9    
  C4'   C5'   C6'     ga_8    
  C5'   C4'   O4'     ga_9    
  C5'   C4'   C3'     ga_8    
  O4'   C4'   C3'     ga_9    
  C4'   O4'  HO4'     ga_12   
  C4'   C3'   O3'     ga_9    
  C4'   C3'   C2'     ga_8    
  O3'   C3'   C2'     ga_9    
  C3'   O3'  HO3'     ga_12   
  C1'   C2'   C3'     ga_8    
  C1'   C2'   O2'     ga_9    
  C3'   C2'   O2'     ga_9    
  C2'   O2'  HO2'     ga_12   
  C5'   C6'   O6'     ga_9    
  C6'   O6'  HO6'     ga_12   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   C4    C6    O5    C5     gi_2    
   C3    O3    C2    C4     gi_2    
   C5    O4    C3    C4     gi_2    
   C1    C3    O2    C2     gi_2    
   C1    O5    O1    C2     gi_2    
  C1'   C3'   O2'   C2'     gi_2    
  C5'   O5'   C6'   C4'     gi_2    
  C5'   O4'   C3'   C4'     gi_2    
  C3'   O3'   C2'   C4'     gi_2    
  C2'    O1   O5'   C1'     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  HO4    O4    C4    C3     gd_30   
   O4    C4    C3    O3     gd_18   
   O4    C4    C3    C2     gd_17   
   C5    C4    C3    O3     gd_17   
   C5    C4    C3    C2     gd_34   
   O4    C4    C5    C6     gd_17   
   C3    C4    C5    C6     gd_34   
   C3    C4    C5    O5     gd_17   
   C2    C3    O3   HO3     gd_30   
   C4    C3    C2    O2     gd_17   
   C4    C3    C2    C1     gd_34   
   O3    C3    C2    O2     gd_18   
   O3    C3    C2    C1     gd_17   
   C1    C2    O2   HO2     gd_30   
   C3    C2    C1    O5     gd_17   
   C3    C2    C1    O1     gd_17   
   C3    C2    C1    O1     gd_34   
   O2    C2    C1    O1     gd_18   
   C5    C6    O6   HO6     gd_30   
   O6    C6    C5    C5     gd_5    
   O6    C6    C5    O5     gd_37   
   C4    C5    O5    C1     gd_29   
  C2'    C5   O3'   O3'     gd_30   
   C5    O5    C1    C2     gd_29   
   O5    C1    O1   C1'     gd_6    
   O5    C1    O1   C1'     gd_28   
   C1    O1   C1'   O5'     gd_6    
   C1    O1   C1'   O5'     gd_28   
  C2'   C1'   O5'   C5'     gd_29   
   O1   C1'   C2'   C3'     gd_17   
   O1   C1'   C2'   C3'     gd_34   
   O1   C1'   C2'   O2'     gd_18   
  O5'   C1'   C2'   C3'     gd_17   
  C1'   O5'   C5'   C4'     gd_29   
  O5'   C5'   C4'   C3'     gd_17   
  C6'   C5'   C4'   O4'     gd_17   
  C6'   C5'   C4'   C3'     gd_34   
  O5'   C5'   C6'   O6'     gd_5    
  O5'   C5'   C6'   O6'     gd_37   
  C3'   C4'   O4'  HO4'     gd_30   
  C5'   C4'   C3'   O3'     gd_17   
  C5'   C4'   C3'   C2'     gd_34   
  O4'   C4'   C3'   C2'     gd_17   
  C4'   O4'   C3'   O3'     gd_18   
  C4'   C3'   C2'   C1'     gd_34   
  C4'   C3'   C2'   O2'     gd_17   
  O3'   C3'   C2'   C1'     gd_17   
  O3'   C3'   C2'   O2'     gd_18   
  C1'   C2'   O2'  HO2'     gd_30   
  C5'   C6'   O6'  HO6'     gd_30   

[ UGLB ]
 [ atoms ]
   C4   CH1     0.23200     0
   C3   CH1     0.23200     1
   O3    OA    -0.64200     1
  HO3     H     0.41000     1
   C2   CH1     0.23200     2
   O2    OA    -0.64200     2
  HO2     H     0.41000     2
   C6     C     0.36000     3
  O61    OM    -0.68000     3
  O62    OM    -0.68000     3
   C5   CH1     0.37600     4
   O5    OA    -0.48000     4
   C1   CH1       0.232     4
   O1    OA      -0.360     4
 [ bonds ]
   C4    C3    gb_26   
   C4    C5    gb_26   
   C3    O3    gb_20   
   C3    C2    gb_26   
   O3   HO3    gb_1    
   C2    O2    gb_20   
   C2    C1    gb_26   
   O2   HO2    gb_1    
   C6   O61    gb_6    
   C6   O62    gb_6    
   C6    C5    gb_27   
   C5    O5    gb_20   
   O5    C1    gb_20   
   C1    O1    gb_20   
   O1   +C4    gb_20   
 [ angles ]
;  ai    aj    ak   gromos type
  -C1   -O1    C4     ga_10   
  -O1    C4    C3     ga_9    
  -O1    C4    C5     ga_9    
   C3    C4    C5     ga_8    
   C4    C3    O3     ga_9    
   C4    C3    C2     ga_8    
   O3    C3    C2     ga_9    
   C3    O3   HO3     ga_12   
   C3    C2    O2     ga_9    
   C3    C2    C1     ga_8    
   O2    C2    C1     ga_9    
   C2    O2   HO2     ga_12   
  O61    C6   O62     ga_38   
  O61    C6    C5     ga_22   
  O62    C6    C5     ga_22   
   C4    C5    C6     ga_8    
   C4    C5    O5     ga_9    
   C6    C5    O5     ga_9    
   C5    O5    C1     ga_10   
   C2    C1    O5     ga_9    
   C2    C1    O1     ga_9    
   O5    C1    O1     ga_9    
   C1    O1   +C4     ga_10   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   C4    C6    O5    C5     gi_2    
   C3    O3    C2    C4     gi_2    
   C2    O5    O1    C1     gi_2    
   C6   O61   O62    C5     gi_1    
   C5   -O1    C3    C4     gi_2    
   C1    C3    O2    C2     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -C1   -O1    C4    C3     gd_30   
  -O1    C4    C3    O3     gd_18   
  -O1    C4    C3    C2     gd_17   
   C5    C4    C3    O3     gd_17   
   C5    C4    C3    C2     gd_34   
  -O1    C4    C5    C6     gd_17   
   C3    C4    C5    C6     gd_34   
   C3    C4    C5    O5     gd_17   
   C2    C3    O3   HO3     gd_30   
   C4    C3    C2    O2     gd_17   
   C4    C3    C2    C1     gd_34   
   O3    C3    C2    O2     gd_18   
   O3    C3    C2    C1     gd_17   
   C1    C2    O2   HO2     gd_30   
   C3    C2    C1    O5     gd_17   
   C3    C2    C1    O1     gd_17   
   C3    C2    C1    O1     gd_34   
   O2    C2    C1    O1     gd_18   
  O61    C6    C5    O5     gd_40   
   C4    C5    O5    C1     gd_29   
   C5    O5    C1    C2     gd_29   
   O5    C1    O1   +C4     gd_2    
   O5    C1    O1   +C4     gd_32   

[ UMNB ]
 [ atoms ]
   C4   CH1     0.23200     0
   C3   CH1     0.23200     1
   O3    OA    -0.64200     1
  HO3     H     0.41000     1
   C2   CH1     0.23200     2
   O2    OA    -0.64200     2
  HO2     H     0.41000     2
   C6     C     0.36000     3
  O61    OM    -0.68000     3
  O62    OM    -0.68000     3
   C5   CH1     0.37600     4
   O5    OA    -0.48000     4
   C1   CH1       0.232     4
   O1    OA      -0.360     4
 [ bonds ]
   C4    C3    gb_26   
   C4    C5    gb_26   
   C3    O3    gb_20   
   C3    C2    gb_26   
   O3   HO3    gb_1    
   C2    O2    gb_20   
   C2    C1    gb_26   
   O2   HO2    gb_1    
   C6   O61    gb_6    
   C6   O62    gb_6    
   C6    C5    gb_27   
   C5    O5    gb_20   
   O5    C1    gb_20   
   C1    O1    gb_20   
   O1   +C4    gb_20   
 [ angles ]
;  ai    aj    ak   gromos type
  -C1   -O1    C4     ga_10   
  -O1    C4    C3     ga_9    
  -O1    C4    C5     ga_9    
   C3    C4    C5     ga_8    
   C4    C3    O3     ga_9    
   C4    C3    C2     ga_8    
   O3    C3    C2     ga_9    
   C3    O3   HO3     ga_12   
   C3    C2    O2     ga_9    
   C3    C2    C1     ga_8    
   O2    C2    C1     ga_9    
   C2    O2   HO2     ga_12   
  O61    C6   O62     ga_38   
  O61    C6    C5     ga_22   
  O62    C6    C5     ga_22   
   C4    C5    C6     ga_8    
   C4    C5    O5     ga_9    
   C6    C5    O5     ga_9    
   C5    O5    C1     ga_10   
   C2    C1    O5     ga_9    
   C2    C1    O1     ga_9    
   O5    C1    O1     ga_9    
   C1    O1   +C4     ga_10   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   C4    C6    O5    C5     gi_2    
   C3    O3    C2    C4     gi_2    
   C2    C3    O2    C1     gi_2    
   C2    O5    O1    C1     gi_2    
   C6   O61   O62    C5     gi_1    
   C5   -O1    C3    C4     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -C1   -O1    C4    C3     gd_30   
  -O1    C4    C3    O3     gd_18   
  -O1    C4    C3    C2     gd_17   
   C5    C4    C3    O3     gd_17   
   C5    C4    C3    C2     gd_34   
  -O1    C4    C5    C6     gd_17   
   C3    C4    C5    C6     gd_34   
   C3    C4    C5    O5     gd_17   
   C2    C3    O3   HO3     gd_30   
   C4    C3    C2    O2     gd_17   
   C4    C3    C2    C1     gd_34   
   O3    C3    C2    O2     gd_18   
   O3    C3    C2    C1     gd_17   
   C1    C2    O2   HO2     gd_30   
   C3    C2    C1    O5     gd_17   
   C3    C2    C1    O1     gd_17   
   C3    C2    C1    O1     gd_34   
   O2    C2    C1    O1     gd_18   
  O61    C6    C5    O5     gd_40   
   C4    C5    O5    C1     gd_29   
   C5    O5    C1    C2     gd_29   
   O5    C1    O1   +C4     gd_2    
   O5    C1    O1   +C4     gd_32   

[ UGAA ]
 [ atoms ]
   C4   CH1     0.23200     0
   C3   CH1     0.23200     1
   O3    OA    -0.64200     1
  HO3     H     0.41000     1
   C2   CH1     0.23200     2
   O2    OA    -0.64200     2
  HO2     H     0.41000     2
   C6     C     0.36000     3
  O61    OM    -0.68000     3
  O62    OM    -0.68000     3
   C5   CH1     0.37600     4
   O5    OA    -0.48000     4
   C1   CH1       0.232     4
   O1    OA      -0.360     4
 [ bonds ]
   C4    C3    gb_26   
   C4    C5    gb_26   
   C3    O3    gb_20   
   C3    C2    gb_26   
   O3   HO3    gb_1    
   C2    O2    gb_20   
   C2    C1    gb_26   
   O2   HO2    gb_1    
   C6   O61    gb_6    
   C6   O62    gb_6    
   C6    C5    gb_27   
   C5    O5    gb_20   
   O5    C1    gb_20   
   C1    O1    gb_20   
   O1   +C4    gb_20   
 [ angles ]
;  ai    aj    ak   gromos type
  -C1   -O1    C4     ga_10   
  -O1    C4    C3     ga_9    
  -O1    C4    C5     ga_9    
   C3    C4    C5     ga_8    
   C4    C3    O3     ga_9    
   C4    C3    C2     ga_8    
   O3    C3    C2     ga_9    
   C3    O3   HO3     ga_12   
   C3    C2    O2     ga_9    
   C3    C2    C1     ga_8    
   O2    C2    C1     ga_9    
   C2    O2   HO2     ga_12   
  O61    C6   O62     ga_38   
  O61    C6    C5     ga_22   
  O62    C6    C5     ga_22   
   C4    C5    C6     ga_8    
   C4    C5    O5     ga_9    
   C6    C5    O5     ga_9    
   C5    O5    C1     ga_10   
   C2    C1    O5     ga_9    
   C2    C1    O1     ga_9    
   O5    C1    O1     ga_9    
   C1    O1   +C4     ga_10   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   C4   -O1    C3    C5     gi_2    
   C4    C6    O5    C5     gi_2    
   C3    O3    C2    C4     gi_2    
   C6   O61   O62    C5     gi_1    
   C1    C3    O2    C2     gi_2    
   C1    O5    O1    C2     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -C1   -O1    C4    C3     gd_30   
  -O1    C4    C3    O3     gd_18   
  -O1    C4    C3    C2     gd_17   
   C5    C4    C3    O3     gd_17   
   C5    C4    C3    C2     gd_34   
  -O1    C4    C5    C6     gd_17   
   C3    C4    C5    C6     gd_34   
   C3    C4    C5    O5     gd_17   
   C2    C3    O3   HO3     gd_30   
   C4    C3    C2    O2     gd_17   
   C4    C3    C2    C1     gd_34   
   O3    C3    C2    O2     gd_18   
   O3    C3    C2    C1     gd_17   
   C1    C2    O2   HO2     gd_30   
   C3    C2    C1    O5     gd_17   
   C3    C2    C1    O1     gd_17   
   C3    C2    C1    O1     gd_34   
   O2    C2    C1    O1     gd_18   
  O61    C6    C5    O5     gd_40   
   C4    C5    O5    C1     gd_29   
   C5    O5    C1    C2     gd_29   
   O5    C1    O1   +C4     gd_6    
   O5    C1    O1   +C4     gd_28   

[ UGUA ]
 [ atoms ]
   C4   CH1     0.23200     0
   C3   CH1     0.23200     1
   O3    OA    -0.64200     1
  HO3     H     0.41000     1
   C2   CH1     0.23200     2
   O2    OA    -0.64200     2
  HO2     H     0.41000     2
   C6     C     0.36000     3
  O61    OM    -0.68000     3
  O62    OM    -0.68000     3
   C5   CH1     0.37600     4
   O5    OA    -0.48000     4
   C1   CH1       0.232     4
   O1    OA      -0.360     4
 [ bonds ]
   C4    C3    gb_26   
   C4    C5    gb_26   
   C3    O3    gb_20   
   C3    C2    gb_26   
   O3   HO3    gb_1    
   C2    O2    gb_20   
   C2    C1    gb_26   
   O2   HO2    gb_1    
   C6   O61    gb_6    
   C6   O62    gb_6    
   C6    C5    gb_27   
   C5    O5    gb_20   
   O5    C1    gb_20   
   C1    O1    gb_20   
   O1   +C4    gb_20   
 [ angles ]
;  ai    aj    ak   gromos type
  -C1   -O1    C4     ga_10   
  -O1    C4    C3     ga_9    
  -O1    C4    C5     ga_9    
   C3    C4    C5     ga_8    
   C4    C3    O3     ga_9    
   C4    C3    C2     ga_8    
   O3    C3    C2     ga_9    
   C3    O3   HO3     ga_12   
   C3    C2    O2     ga_9    
   C3    C2    C1     ga_8    
   O2    C2    C1     ga_9    
   C2    O2   HO2     ga_12   
  O61    C6   O62     ga_38   
  O61    C6    C5     ga_22   
  O62    C6    C5     ga_22   
   C4    C5    C6     ga_8    
   C4    C5    O5     ga_9    
   C6    C5    O5     ga_9    
   C5    O5    C1     ga_10   
   C2    C1    O5     ga_9    
   C2    C1    O1     ga_9    
   O5    C1    O1     ga_9    
   C1    O1   +C4     ga_10   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   C4   -O1    C3    C5     gi_2    
   C4    O3    C2    C3     gi_2    
   C4    C6    O5    C5     gi_2    
   C6   O61   O62    C5     gi_1    
   C1    C3    O2    C2     gi_2    
   C1    O5    O1    C2     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -C1   -O1    C4    C3     gd_30   
  -O1    C4    C3    O3     gd_18   
  -O1    C4    C3    C2     gd_17   
   C5    C4    C3    O3     gd_17   
   C5    C4    C3    C2     gd_34   
  -O1    C4    C5    C6     gd_17   
   C3    C4    C5    C6     gd_34   
   C3    C4    C5    O5     gd_17   
   C2    C3    O3   HO3     gd_30   
   C4    C3    C2    O2     gd_17   
   C4    C3    C2    C1     gd_34   
   O3    C3    C2    O2     gd_18   
   O3    C3    C2    C1     gd_17   
   C1    C2    O2   HO2     gd_30   
   C3    C2    C1    O5     gd_17   
   C3    C2    C1    O1     gd_17   
   C3    C2    C1    O1     gd_34   
   O2    C2    C1    O1     gd_18   
  O61    C6    C5    O5     gd_40   
   C4    C5    O5    C1     gd_29   
   C5    O5    C1    C2     gd_29   
   O5    C1    O1   +C4     gd_6    
   O5    C1    O1   +C4     gd_28   

[ DPPC ]
 [ atoms ]
  C33   CH3     0.25000     0
  C34   CH3     0.25000     0
  C35   CH3     0.25000     0
    N    NL     0.00000     0
  C32   CH2     0.25000     0
  C31   CH2     0.00000     1
  O32    OA    -0.36000     2
    P     P     0.99000     2
  O33    OM    -0.63500     2
  O34    OM    -0.63500     2
  O31    OA    -0.36000     2
   C3   CH2     0.00000     3
   C2   CH1     0.16000     4
  O21    OE    -0.36000     4
  C21     C     0.58000     4
  O22     O    -0.38000     4
  C22   CH2     0.00000     5
  C23   CH2     0.00000     5
  C24   CH2     0.00000     6
  C25   CH2     0.00000     6
  C26   CH2     0.00000     7
  C27   CH2     0.00000     7
  C28   CH2     0.00000     8
  C29   CH2     0.00000     8
 C210   CH2     0.00000     9
 C211   CH2     0.00000     9
 C212   CH2     0.00000    10
 C213   CH2     0.00000    10
 C214   CH2     0.00000    11
 C215   CH2     0.00000    11
 C216   CH3     0.00000    12
   C1   CH2     0.16000    13
  O11    OE    -0.36000    13
  C11     C     0.58000    13
  O12     O    -0.38000    13
  C12   CH2     0.00000    14
  C13   CH2     0.00000    14
  C14   CH2     0.00000    15
  C15   CH2     0.00000    15
  C16   CH2     0.00000    16
  C17   CH2     0.00000    16
  C18   CH2     0.00000    17
  C19   CH2     0.00000    17
 C110   CH2     0.00000    18
 C111   CH2     0.00000    18
 C112   CH2     0.00000    19
 C113   CH2     0.00000    19
 C114   CH2     0.00000    20
 C115   CH2     0.00000    20
 C116   CH3     0.00000    21
 [ bonds ]
  C33     N    gb_21   
  C34     N    gb_21   
  C35     N    gb_21   
    N   C32    gb_21   
  C32   C31    gb_27   
  C31   O32    gb_18   
  O32     P    gb_28   
    P   O33    gb_24   
    P   O34    gb_24   
    P   O31    gb_28   
  O31    C3    gb_18   
   C3    C2    gb_27   
   C2   O21    gb_18   
   C2    C1    gb_27   
  O21   C21    gb_10   
  C21   O22    gb_5    
  C21   C22    gb_23   
  C22   C23    gb_27   
  C23   C24    gb_27   
  C24   C25    gb_27   
  C25   C26    gb_27   
  C26   C27    gb_27   
  C27   C28    gb_27   
  C28   C29    gb_27   
  C29  C210    gb_27   
 C210  C211    gb_27   
 C211  C212    gb_27   
 C212  C213    gb_27   
 C213  C214    gb_27   
 C214  C215    gb_27   
 C215  C216    gb_27   
   C1   O11    gb_18   
  O11   C11    gb_10   
  C11   O12    gb_5    
  C11   C12    gb_23   
  C12   C13    gb_27   
  C13   C14    gb_27   
  C14   C15    gb_27   
  C15   C16    gb_27   
  C16   C17    gb_27   
  C17   C18    gb_27   
  C18   C19    gb_27   
  C19  C110    gb_27   
 C110  C111    gb_27   
 C111  C112    gb_27   
 C112  C113    gb_27   
 C113  C114    gb_27   
 C114  C115    gb_27   
 C115  C116    gb_27   
 [ angles ]
;  ai    aj    ak   gromos type
  C33     N   C34     ga_13   
  C33     N   C35     ga_13   
  C33     N   C32     ga_13   
  C34     N   C35     ga_13   
  C34     N   C32     ga_13   
  C35     N   C32     ga_13   
    N   C32   C31     ga_15   
  C32   C31   O32     ga_15   
  C31   O32     P     ga_26   
  O32     P   O33     ga_14   
  O32     P   O34     ga_14   
  O32     P   O31     ga_5    
  O33     P   O34     ga_29   
  O33     P   O31     ga_14   
  O34     P   O31     ga_14   
    P   O31    C3     ga_26   
  O31    C3    C2     ga_15   
   C3    C2   O21     ga_13   
   C3    C2    C1     ga_13   
  O21    C2    C1     ga_13   
   C2   O21   C21     ga_22   
  O21   C21   O22     ga_31   
  O21   C21   C22     ga_16   
  O22   C21   C22     ga_35   
  C21   C22   C23     ga_15   
  C22   C23   C24     ga_15   
  C23   C24   C25     ga_15   
  C24   C25   C26     ga_15   
  C25   C26   C27     ga_15   
  C26   C27   C28     ga_15   
  C27   C28   C29     ga_15   
  C28   C29  C210     ga_15   
  C29  C210  C211     ga_15   
 C210  C211  C212     ga_15   
 C211  C212  C213     ga_15   
 C212  C213  C214     ga_15   
 C213  C214  C215     ga_15   
 C214  C215  C216     ga_15   
   C2    C1   O11     ga_15   
   C1   O11   C11     ga_22   
  O11   C11   O12     ga_31   
  O11   C11   C12     ga_16   
  O12   C11   C12     ga_35   
  C11   C12   C13     ga_15   
  C12   C13   C14     ga_15   
  C13   C14   C15     ga_15   
  C14   C15   C16     ga_15   
  C15   C16   C17     ga_15   
  C16   C17   C18     ga_15   
  C17   C18   C19     ga_15   
  C18   C19  C110     ga_15   
  C19  C110  C111     ga_15   
 C110  C111  C112     ga_15   
 C111  C112  C113     ga_15   
 C112  C113  C114     ga_15   
 C113  C114  C115     ga_15   
 C114  C115  C116     ga_15   
 [ impropers ]
;  ai    aj    ak    al   gromos type
  O21    C3    C1    C2     gi_2    
  C21   O21   C22   O22     gi_1    
  C11   O11   C12   O12     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  C33     N   C32   C31     gd_29   
    N   C32   C31   O32     gd_4    
    N   C32   C31   O32     gd_36   
  C32   C31   O32     P     gd_29   
  C31   O32     P   O31     gd_20   
  C31   O32     P   O31     gd_27   
  O32     P   O31    C3     gd_20   
  O32     P   O31    C3     gd_27   
    P   O31    C3    C2     gd_29   
  O31    C3    C2    C1     gd_34   
   C3    C2   O21   C21     gd_29   
   C3    C2    C1   O11     gd_34   
   C2   O21   C21   C22     gd_13   
  O21   C21   C22   C23     gd_40   
  C21   C22   C23   C24     gd_34   
  C22   C23   C24   C25     gd_34   
  C23   C24   C25   C26     gd_34   
  C24   C25   C26   C27     gd_34   
  C25   C26   C27   C28     gd_34   
  C26   C27   C28   C29     gd_34   
  C27   C28   C29  C210     gd_34   
  C28   C29  C210  C211     gd_34   
  C29  C210  C211  C212     gd_34   
 C210  C211  C212  C213     gd_34   
 C211  C212  C213  C214     gd_34   
 C212  C213  C214  C215     gd_34   
 C213  C214  C215  C216     gd_34   
   C2    C1   O11   C11     gd_29   
   C1   O11   C11   C12     gd_13   
  O11   C11   C12   C13     gd_40   
  C11   C12   C13   C14     gd_34   
  C12   C13   C14   C15     gd_34   
  C13   C14   C15   C16     gd_34   
  C14   C15   C16   C17     gd_34   
  C15   C16   C17   C18     gd_34   
  C16   C17   C18   C19     gd_34   
  C17   C18   C19  C110     gd_34   
  C18   C19  C110  C111     gd_34   
  C19  C110  C111  C112     gd_34   
 C110  C111  C112  C113     gd_34   
 C111  C112  C113  C114     gd_34   
 C112  C113  C114  C115     gd_34   
 C113  C114  C115  C116     gd_34   

[ HEME ]
 [ atoms ]
   FE    FE     0.40000     0
   NA    NR    -0.10000     0
   NB    NR    -0.10000     0
   NC    NR    -0.10000     0
   ND    NR    -0.10000     0
  CHA     C    -0.10000     1
  HHA    HC     0.10000     1
  C1A     C     0.00000     2
  C2A     C     0.00000     2
  C3A     C     0.00000     2
  C4A     C     0.00000     2
  CMA   CH3     0.00000     3
  CAA   CH2     0.00000     4
  CBA   CH2     0.00000     4
  CGA     C     0.27000     5
  O1A    OM    -0.63500     5
  O2A    OM    -0.63500     5
  CHB     C    -0.10000     6
  HHB    HC     0.10000     6
  C1B     C     0.00000     7
  C2B     C     0.00000     7
  C3B     C     0.00000     7
  C4B     C     0.00000     7
  CMB   CH3     0.00000     8
  CAB   CR1     0.00000     9
  CBB   CH2     0.00000     9
  CHC     C    -0.10000    10
  HHC    HC     0.10000    10
  C1C     C     0.00000    11
  C2C     C     0.00000    11
  C3C     C     0.00000    11
  C4C     C     0.00000    11
  CMC   CH3     0.00000    12
  CAC   CR1     0.00000    13
  CBC   CH2     0.00000    13
  CHD     C    -0.10000    14
  HHD    HC     0.10000    14
  C1D     C     0.00000    15
  C2D     C     0.00000    15
  C3D     C     0.00000    15
  C4D     C     0.00000    15
  CMD   CH3     0.00000    16
  CAD   CH2     0.00000    17
  CBD   CH2     0.00000    17
  CGD     C     0.27000    18
  O1D    OM    -0.63500    18
  O2D    OM    -0.63500    18
 [ bonds ]
   FE    NA    gb_35   
   FE    NB    gb_35   
   FE    NC    gb_35   
   FE    ND    gb_35   
   NA   C1A    gb_14   
   NA   C4A    gb_14   
   NB   C1B    gb_14   
   NB   C4B    gb_14   
   NC   C1C    gb_14   
   NC   C4C    gb_14   
   ND   C1D    gb_14   
   ND   C4D    gb_14   
  CHA   HHA    gb_3    
  CHA   C1A    gb_17   
  CHA   C4D    gb_17   
  C1A   C2A    gb_17   
  C2A   C3A    gb_17   
  C2A   CAA    gb_27   
  C3A   C4A    gb_17   
  C3A   CMA    gb_27   
  C4A   CHB    gb_17   
  CAA   CBA    gb_27   
  CBA   CGA    gb_27   
  CGA   O1A    gb_6    
  CGA   O2A    gb_6    
  CHB   HHB    gb_3    
  CHB   C1B    gb_17   
  C1B   C2B    gb_17   
  C2B   C3B    gb_17   
  C2B   CMB    gb_27   
  C3B   C4B    gb_17   
  C3B   CAB    gb_27   
  C4B   CHC    gb_17   
  CAB   CBB    gb_12   
  CHC   HHC    gb_3    
  CHC   C1C    gb_17   
  C1C   C2C    gb_17   
  C2C   C3C    gb_17   
  C2C   CMC    gb_27   
  C3C   C4C    gb_17   
  C3C   CAC    gb_27   
  C4C   CHD    gb_17   
  CAC   CBC    gb_12   
  CHD   HHD    gb_3    
  CHD   C1D    gb_17   
  C1D   C2D    gb_17   
  C2D   C3D    gb_17   
  C2D   CMD    gb_27   
  C3D   C4D    gb_17   
  C3D   CAD    gb_27   
  CAD   CBD    gb_27   
  CBD   CGD    gb_27   
  CGD   O1D    gb_6    
  CGD   O2D    gb_6    
 [ exclusions ]
;  ai    aj
   FE   CHA
   FE   C2A
   FE   C3A
   FE   CHB
   FE   C2B
   FE   C3B
   FE   CHC
   FE   C2C
   FE   C3C
   FE   CHD
   FE   C2D
   FE   C3D
   NA   HHA
   NA   CMA
   NA   CAA
   NA   HHB
   NA   C1B
   NA   C4B
   NA   C1C
   NA   C4C
   NA   C1D
   NA   C4D
   NB   C1A
   NB   C4A
   NB   HHB
   NB   CMB
   NB   CAB
   NB   HHC
   NB   C1C
   NB   C4C
   NB   C1D
   NB   C4D
   NC   C1A
   NC   C4A
   NC   C1B
   NC   C4B
   NC   HHC
   NC   CMC
   NC   CAC
   NC   HHD
   NC   C1D
   NC   C4D
   ND   HHA
   ND   C1A
   ND   C4A
   ND   C1B
   ND   C4B
   ND   C1C
   ND   C4C
   ND   HHD
   ND   CMD
   ND   CAD
  CHA   C3A
  CHA   C4A
  CHA   CAA
  CHA   C1D
  CHA   C2D
  CHA   CAD
  HHA   C2A
  HHA   C3D
  C1A   CMA
  C1A   CHB
  C1A   C3D
  C2A   CHB
  C3A   HHB
  C3A   C1B
  C4A   CAA
  C4A   C2B
  CMA   CAA
  CMA   CHB
  CHB   C3B
  CHB   C4B
  CHB   CMB
  HHB   C2B
  C1B   CAB
  C1B   CHC
  C2B   CHC
  C3B   HHC
  C3B   C1C
  C4B   CMB
  C4B   C2C
  CMB   CAB
  CAB   CHC
  CHC   C3C
  CHC   C4C
  CHC   CMC
  HHC   C2C
  C1C   CAC
  C1C   CHD
  C2C   CHD
  C3C   HHD
  C3C   C1D
  C4C   CMC
  C4C   C2D
  CMC   CAC
  CAC   CHD
  CHD   C3D
  CHD   C4D
  CHD   CMD
  HHD   C2D
  C1D   CAD
  C4D   CMD
  CMD   CAD
 [ angles ]
;  ai    aj    ak   gromos type
   NA    FE    NB     ga_2    
   NA    FE    ND     ga_2    
   NB    FE    NC     ga_2    
   NC    FE    ND     ga_2    
   FE    NA   C1A     ga_36   
   FE    NA   C4A     ga_36   
  C1A    NA   C4A     ga_6    
   FE    NB   C1B     ga_36   
   FE    NB   C4B     ga_36   
  C1B    NB   C4B     ga_6    
   FE    NC   C1C     ga_36   
   FE    NC   C4C     ga_36   
  C1C    NC   C4C     ga_6    
   FE    ND   C1D     ga_36   
   FE    ND   C4D     ga_36   
  C1D    ND   C4D     ga_6    
  HHA   CHA   C1A     ga_20   
  HHA   CHA   C4D     ga_20   
  C1A   CHA   C4D     ga_37   
   NA   C1A   CHA     ga_33   
   NA   C1A   C2A     ga_15   
  CHA   C1A   C2A     ga_38   
  C1A   C2A   C3A     ga_7    
  C1A   C2A   CAA     ga_37   
  C3A   C2A   CAA     ga_37   
  C2A   C3A   C4A     ga_7    
  C2A   C3A   CMA     ga_37   
  C4A   C3A   CMA     ga_37   
   NA   C4A   C3A     ga_15   
   NA   C4A   CHB     ga_33   
  C3A   C4A   CHB     ga_38   
  C2A   CAA   CBA     ga_15   
  CAA   CBA   CGA     ga_15   
  CBA   CGA   O1A     ga_22   
  CBA   CGA   O2A     ga_22   
  O1A   CGA   O2A     ga_38   
  C4A   CHB   HHB     ga_20   
  C4A   CHB   C1B     ga_37   
  HHB   CHB   C1B     ga_20   
   NB   C1B   CHB     ga_33   
   NB   C1B   C2B     ga_15   
  CHB   C1B   C2B     ga_38   
  C1B   C2B   C3B     ga_7    
  C1B   C2B   CMB     ga_37   
  C3B   C2B   CMB     ga_37   
  C2B   C3B   C4B     ga_7    
  C2B   C3B   CAB     ga_37   
  C4B   C3B   CAB     ga_37   
   NB   C4B   C3B     ga_15   
   NB   C4B   CHC     ga_33   
  C3B   C4B   CHC     ga_38   
  C3B   CAB   CBB     ga_37   
  C4B   CHC   HHC     ga_20   
  C4B   CHC   C1C     ga_37   
  HHC   CHC   C1C     ga_20   
   NC   C1C   CHC     ga_33   
   NC   C1C   C2C     ga_15   
  CHC   C1C   C2C     ga_38   
  C1C   C2C   C3C     ga_7    
  C1C   C2C   CMC     ga_37   
  C3C   C2C   CMC     ga_37   
  C2C   C3C   C4C     ga_7    
  C2C   C3C   CAC     ga_37   
  C4C   C3C   CAC     ga_37   
   NC   C4C   C3C     ga_15   
   NC   C4C   CHD     ga_33   
  C3C   C4C   CHD     ga_38   
  C3C   CAC   CBC     ga_37   
  C4C   CHD   HHD     ga_20   
  C4C   CHD   C1D     ga_37   
  HHD   CHD   C1D     ga_20   
   ND   C1D   CHD     ga_33   
   ND   C1D   C2D     ga_15   
  CHD   C1D   C2D     ga_38   
  C1D   C2D   C3D     ga_7    
  C1D   C2D   CMD     ga_37   
  C3D   C2D   CMD     ga_37   
  C2D   C3D   C4D     ga_7    
  C2D   C3D   CAD     ga_37   
  C4D   C3D   CAD     ga_37   
   ND   C4D   CHA     ga_33   
   ND   C4D   C3D     ga_15   
  CHA   C4D   C3D     ga_38   
  C3D   CAD   CBD     ga_15   
  CAD   CBD   CGD     ga_15   
  CBD   CGD   O1D     ga_22   
  CBD   CGD   O2D     ga_22   
  O1D   CGD   O2D     ga_38   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   FE   C1A   C4A    NA     gi_3    
   FE   C1B   C4B    NB     gi_3    
   FE   C1C   C4C    NC     gi_3    
   FE   C1D   C4D    ND     gi_3    
   NA   C1A   C2A   C3A     gi_1    
   NB   C1B   C2B   C3B     gi_1    
   NC   C1C   C2C   C3C     gi_1    
   ND   C1D   C2D   C3D     gi_1    
  CHA    NA   C2A   C1A     gi_1    
  CHA    ND   C3D   C4D     gi_1    
  HHA   C1A   C4D   CHA     gi_1    
  C1A    NA   C4A   C3A     gi_1    
  C1A   C2A   C3A   C4A     gi_1    
  C2A   C1A   C3A   CAA     gi_1    
  C2A   C3A   C4A    NA     gi_1    
  C3A   C2A   C4A   CMA     gi_1    
  C4A    NA   C1A   C2A     gi_1    
  CBA   O1A   O2A   CGA     gi_1    
  CHB    NA   C3A   C4A     gi_1    
  CHB    NB   C2B   C1B     gi_1    
  CHB   C4A   C1B   HHB     gi_1    
  C1B    NB   C4B   C3B     gi_1    
  C1B   C2B   C3B   C4B     gi_1    
  C2B   C1B   C3B   CMB     gi_1    
  C2B   C3B   C4B    NB     gi_1    
  C3B   C2B   C4B   CAB     gi_1    
  C4B    NB   C1B   C2B     gi_1    
  CHC    NB   C3B   C4B     gi_1    
  CHC    NC   C2C   C1C     gi_1    
  CHC   C4B   C1C   HHC     gi_1    
  C1C    NC   C4C   C3C     gi_1    
  C1C   C2C   C3C   C4C     gi_1    
  C2C   C1C   C3C   CMC     gi_1    
  C2C   C3C   C4C    NC     gi_1    
  C3C   C2C   C4C   CAC     gi_1    
  C4C    NC   C1C   C2C     gi_1    
  CHD    NC   C3C   C4C     gi_1    
  CHD    ND   C2D   C1D     gi_1    
  CHD   C4C   C1D   HHD     gi_1    
  C1D    ND   C4D   C3D     gi_1    
  C1D   C2D   C3D   C4D     gi_1    
  C2D   C1D   C3D   CMD     gi_1    
  C2D   C3D   C4D    ND     gi_1    
  C3D   C2D   C4D   CAD     gi_1    
  C4D    ND   C1D   C2D     gi_1    
  CBD   O1D   O2D   CGD     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  C4D   CHA   C1A    NA     gd_15   
  C1A   CHA   C4D    ND     gd_15   
  C1A   C2A   CAA   CBA     gd_40   
   NA   C4A   CHB   C1B     gd_15   
  C2A   CAA   CBA   CGA     gd_34   
  CAA   CBA   CGA   O1A     gd_40   
  C4A   CHB   C1B    NB     gd_15   
  C2B   C3B   CAB   CBB     gd_9    
   NB   C4B   CHC   C1C     gd_15   
  C4B   CHC   C1C    NC     gd_15   
  C2C   C3C   CAC   CBC     gd_9    
   NC   C4C   CHD   C1D     gd_15   
  C4C   CHD   C1D    ND     gd_15   
  C2D   C3D   CAD   CBD     gd_40   
  C3D   CAD   CBD   CGD     gd_34   
  CAD   CBD   CGD   O1D     gd_40   

[ HEMC ]
 [ atoms ]
   FE    FE     0.40000     0
   NA    NR    -0.10000     0
   NB    NR    -0.10000     0
   NC    NR    -0.10000     0
   ND    NR    -0.10000     0
  CHA     C    -0.10000     1
  HHA    HC     0.10000     1
  C1A     C     0.00000     2
  C2A     C     0.00000     2
  C3A     C     0.00000     2
  C4A     C     0.00000     2
  CMA   CH3     0.00000     3
  CAA   CH2     0.00000     4
  CBA   CH2     0.00000     4
  CGA     C     0.27000     5
  O1A    OM    -0.63500     5
  O2A    OM    -0.63500     5
  CHB     C    -0.10000     6
  HHB    HC     0.10000     6
  C1B     C     0.00000     7
  C2B     C     0.00000     7
  C3B     C     0.00000     7
  C4B     C     0.00000     7
  CMB   CH3     0.00000     8
  CAB   CR1     0.00000     9
  CBB   CH2     0.00000     9
  CHC     C    -0.10000    10
  HHC    HC     0.10000    10
  C1C     C     0.00000    11
  C2C     C     0.00000    11
  C3C     C     0.00000    11
  C4C     C     0.00000    11
  CMC   CH3     0.00000    12
  CAC   CR1     0.00000    13
  CBC   CH2     0.00000    13
  CHD     C    -0.10000    14
  HHD    HC     0.10000    14
  C1D     C     0.00000    15
  C2D     C     0.00000    15
  C3D     C     0.00000    15
  C4D     C     0.00000    15
  CMD   CH3     0.00000    16
  CAD   CH2     0.00000    17
  CBD   CH2     0.00000    17
  CGD     C     0.27000    18
  O1D    OM    -0.63500    18
  O2D    OM    -0.63500    18
  C1O     C     0.00000    19
  O1C     O     0.00000    19
 [ bonds ]
   FE    NA    gb_35   
   FE    NB    gb_35   
   FE    NC    gb_35   
   FE    ND    gb_35   
   FE   C1O    gb_30   
   NA   C1A    gb_14   
   NA   C4A    gb_14   
   NB   C1B    gb_14   
   NB   C4B    gb_14   
   NC   C1C    gb_14   
   NC   C4C    gb_14   
   ND   C1D    gb_14   
   ND   C4D    gb_14   
  CHA   HHA    gb_3    
  CHA   C1A    gb_17   
  CHA   C4D    gb_17   
  C1A   C2A    gb_17   
  C2A   C3A    gb_17   
  C2A   CAA    gb_27   
  C3A   C4A    gb_17   
  C3A   CMA    gb_27   
  C4A   CHB    gb_17   
  CAA   CBA    gb_27   
  CBA   CGA    gb_27   
  CGA   O1A    gb_6    
  CGA   O2A    gb_6    
  CHB   HHB    gb_3    
  CHB   C1B    gb_17   
  C1B   C2B    gb_17   
  C2B   C3B    gb_17   
  C2B   CMB    gb_27   
  C3B   C4B    gb_17   
  C3B   CAB    gb_27   
  C4B   CHC    gb_17   
  CAB   CBB    gb_12   
  CHC   HHC    gb_3    
  CHC   C1C    gb_17   
  C1C   C2C    gb_17   
  C2C   C3C    gb_17   
  C2C   CMC    gb_27   
  C3C   C4C    gb_17   
  C3C   CAC    gb_27   
  C4C   CHD    gb_17   
  CAC   CBC    gb_12   
  CHD   HHD    gb_3    
  CHD   C1D    gb_17   
  C1D   C2D    gb_17   
  C2D   C3D    gb_17   
  C2D   CMD    gb_27   
  C3D   C4D    gb_17   
  C3D   CAD    gb_27   
  CAD   CBD    gb_27   
  CBD   CGD    gb_27   
  CGD   O1D    gb_6    
  CGD   O2D    gb_6    
  C1O   O1C    gb_4    
 [ exclusions ]
;  ai    aj
   FE   CHA
   FE   C2A
   FE   C3A
   FE   CHB
   FE   C2B
   FE   C3B
   FE   CHC
   FE   C2C
   FE   C3C
   FE   CHD
   FE   C2D
   FE   C3D
   NA   HHA
   NA   CMA
   NA   CAA
   NA   HHB
   NA   C1B
   NA   C4B
   NA   C1C
   NA   C4C
   NA   C1D
   NA   C4D
   NA   O1C
   NB   C1A
   NB   C4A
   NB   HHB
   NB   CMB
   NB   CAB
   NB   HHC
   NB   C1C
   NB   C4C
   NB   C1D
   NB   C4D
   NB   O1C
   NC   C1A
   NC   C4A
   NC   C1B
   NC   C4B
   NC   HHC
   NC   CMC
   NC   CAC
   NC   HHD
   NC   C1D
   NC   C4D
   NC   O1C
   ND   HHA
   ND   C1A
   ND   C4A
   ND   C1B
   ND   C4B
   ND   C1C
   ND   C4C
   ND   HHD
   ND   CMD
   ND   CAD
   ND   O1C
  CHA   C3A
  CHA   C4A
  CHA   CAA
  CHA   C1D
  CHA   C2D
  CHA   CAD
  HHA   C2A
  HHA   C3D
  C1A   CMA
  C1A   CHB
  C1A   C3D
  C1A   C1O
  C2A   CHB
  C3A   HHB
  C3A   C1B
  C4A   CAA
  C4A   C2B
  C4A   C1O
  CMA   CAA
  CMA   CHB
  CHB   C3B
  CHB   C4B
  CHB   CMB
  HHB   C2B
  C1B   CAB
  C1B   CHC
  C1B   C1O
  C2B   CHC
  C3B   HHC
  C3B   C1C
  C4B   CMB
  C4B   C2C
  C4B   C1O
  CMB   CAB
  CAB   CHC
  CHC   C3C
  CHC   C4C
  CHC   CMC
  HHC   C2C
  C1C   CAC
  C1C   CHD
  C1C   C1O
  C2C   CHD
  C3C   HHD
  C3C   C1D
  C4C   CMC
  C4C   C2D
  C4C   C1O
  CMC   CAC
  CAC   CHD
  CHD   C3D
  CHD   C4D
  CHD   CMD
  HHD   C2D
  C1D   CAD
  C1D   C1O
  C4D   CMD
  C4D   C1O
  CMD   CAD
 [ angles ]
;  ai    aj    ak   gromos type
   NA    FE    NB     ga_2    
   NA    FE    ND     ga_2    
   NA    FE   C1O     ga_1    
   NB    FE    NC     ga_2    
   NB    FE   C1O     ga_1    
   NC    FE    ND     ga_2    
   NC    FE   C1O     ga_1    
   ND    FE   C1O     ga_1    
   FE    NA   C1A     ga_36   
   FE    NA   C4A     ga_36   
  C1A    NA   C4A     ga_6    
   FE    NB   C1B     ga_36   
   FE    NB   C4B     ga_36   
  C1B    NB   C4B     ga_6    
   FE    NC   C1C     ga_36   
   FE    NC   C4C     ga_36   
  C1C    NC   C4C     ga_6    
   FE    ND   C1D     ga_36   
   FE    ND   C4D     ga_36   
  C1D    ND   C4D     ga_6    
  HHA   CHA   C1A     ga_20   
  HHA   CHA   C4D     ga_20   
  C1A   CHA   C4D     ga_37   
   NA   C1A   CHA     ga_33   
   NA   C1A   C2A     ga_15   
  CHA   C1A   C2A     ga_38   
  C1A   C2A   C3A     ga_7    
  C1A   C2A   CAA     ga_37   
  C3A   C2A   CAA     ga_37   
  C2A   C3A   C4A     ga_7    
  C2A   C3A   CMA     ga_37   
  C4A   C3A   CMA     ga_37   
   NA   C4A   C3A     ga_15   
   NA   C4A   CHB     ga_33   
  C3A   C4A   CHB     ga_38   
  C2A   CAA   CBA     ga_15   
  CAA   CBA   CGA     ga_15   
  CBA   CGA   O1A     ga_22   
  CBA   CGA   O2A     ga_22   
  O1A   CGA   O2A     ga_38   
  C4A   CHB   HHB     ga_20   
  C4A   CHB   C1B     ga_37   
  HHB   CHB   C1B     ga_20   
   NB   C1B   CHB     ga_33   
   NB   C1B   C2B     ga_15   
  CHB   C1B   C2B     ga_38   
  C1B   C2B   C3B     ga_7    
  C1B   C2B   CMB     ga_37   
  C3B   C2B   CMB     ga_37   
  C2B   C3B   C4B     ga_7    
  C2B   C3B   CAB     ga_37   
  C4B   C3B   CAB     ga_37   
   NB   C4B   C3B     ga_15   
   NB   C4B   CHC     ga_33   
  C3B   C4B   CHC     ga_38   
  C3B   CAB   CBB     ga_37   
  C4B   CHC   HHC     ga_20   
  C4B   CHC   C1C     ga_37   
  HHC   CHC   C1C     ga_20   
   NC   C1C   CHC     ga_33   
   NC   C1C   C2C     ga_15   
  CHC   C1C   C2C     ga_38   
  C1C   C2C   C3C     ga_7    
  C1C   C2C   CMC     ga_37   
  C3C   C2C   CMC     ga_37   
  C2C   C3C   C4C     ga_7    
  C2C   C3C   CAC     ga_37   
  C4C   C3C   CAC     ga_37   
   NC   C4C   C3C     ga_15   
   NC   C4C   CHD     ga_33   
  C3C   C4C   CHD     ga_38   
  C3C   CAC   CBC     ga_37   
  C4C   CHD   HHD     ga_20   
  C4C   CHD   C1D     ga_37   
  HHD   CHD   C1D     ga_20   
   ND   C1D   CHD     ga_33   
   ND   C1D   C2D     ga_15   
  CHD   C1D   C2D     ga_38   
  C1D   C2D   C3D     ga_7    
  C1D   C2D   CMD     ga_37   
  C3D   C2D   CMD     ga_37   
  C2D   C3D   C4D     ga_7    
  C2D   C3D   CAD     ga_37   
  C4D   C3D   CAD     ga_37   
   ND   C4D   CHA     ga_33   
   ND   C4D   C3D     ga_15   
  CHA   C4D   C3D     ga_38   
  C3D   CAD   CBD     ga_15   
  CAD   CBD   CGD     ga_15   
  CBD   CGD   O1D     ga_22   
  CBD   CGD   O2D     ga_22   
  O1D   CGD   O2D     ga_38   
   FE   C1O   O1C     ga_41   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   FE   C1A   C4A    NA     gi_3    
   FE   C1B   C4B    NB     gi_3    
   FE   C1C   C4C    NC     gi_3    
   FE   C1D   C4D    ND     gi_3    
   NA   C1A   C2A   C3A     gi_1    
   NB   C1B   C2B   C3B     gi_1    
   NC   C1C   C2C   C3C     gi_1    
   ND   C1D   C2D   C3D     gi_1    
  CHA    NA   C2A   C1A     gi_1    
  CHA    ND   C3D   C4D     gi_1    
  HHA   C1A   C4D   CHA     gi_1    
  C1A    NA   C4A   C3A     gi_1    
  C1A   C2A   C3A   C4A     gi_1    
  C2A   C1A   C3A   CAA     gi_1    
  C2A   C3A   C4A    NA     gi_1    
  C3A   C2A   C4A   CMA     gi_1    
  C4A    NA   C1A   C2A     gi_1    
  CBA   O1A   O2A   CGA     gi_1    
  CHB    NA   C3A   C4A     gi_1    
  CHB    NB   C2B   C1B     gi_1    
  CHB   C4A   C1B   HHB     gi_1    
  C1B    NB   C4B   C3B     gi_1    
  C1B   C2B   C3B   C4B     gi_1    
  C2B   C1B   C3B   CMB     gi_1    
  C2B   C3B   C4B    NB     gi_1    
  C3B   C2B   C4B   CAB     gi_1    
  C4B    NB   C1B   C2B     gi_1    
  CHC    NB   C3B   C4B     gi_1    
  CHC    NC   C2C   C1C     gi_1    
  CHC   C4B   C1C   HHC     gi_1    
  C1C    NC   C4C   C3C     gi_1    
  C1C   C2C   C3C   C4C     gi_1    
  C2C   C1C   C3C   CMC     gi_1    
  C2C   C3C   C4C    NC     gi_1    
  C3C   C2C   C4C   CAC     gi_1    
  C4C    NC   C1C   C2C     gi_1    
  CHD    NC   C3C   C4C     gi_1    
  CHD    ND   C2D   C1D     gi_1    
  CHD   C4C   C1D   HHD     gi_1    
  C1D    ND   C4D   C3D     gi_1    
  C1D   C2D   C3D   C4D     gi_1    
  C2D   C1D   C3D   CMD     gi_1    
  C2D   C3D   C4D    ND     gi_1    
  C3D   C2D   C4D   CAD     gi_1    
  C4D    ND   C1D   C2D     gi_1    
  CBD   O1D   O2D   CGD     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  C4D   CHA   C1A    NA     gd_15   
  C1A   CHA   C4D    ND     gd_15   
  C1A   C2A   CAA   CBA     gd_40   
   NA   C4A   CHB   C1B     gd_15   
  C2A   CAA   CBA   CGA     gd_34   
  CAA   CBA   CGA   O1A     gd_40   
  C4A   CHB   C1B    NB     gd_15   
  C2B   C3B   CAB   CBB     gd_9    
   NB   C4B   CHC   C1C     gd_15   
  C4B   CHC   C1C    NC     gd_15   
  C2C   C3C   CAC   CBC     gd_9    
   NC   C4C   CHD   C1D     gd_15   
  C4C   CHD   C1D    ND     gd_15   
  C2D   C3D   CAD   CBD     gd_40   
  C3D   CAD   CBD   CGD     gd_34   
  CAD   CBD   CGD   O1D     gd_40   

[ CYTa ]
 [ atoms ]
  C4*   CH1     0.16000     0
  O4*    OA    -0.36000     0
  C1*   CH1     0.20000     0
   N1    NR    -0.20000     1
   C6   CR1     0.20000     1
   C2     C     0.38000     2
   O2     O    -0.38000     2
   N3    NR    -0.36000     3
   C4     C     0.36000     3
   N4    NT    -0.83000     4
  H41     H     0.41500     4
  H42     H     0.41500     4
   C5   CR1     0.00000     5
  C2*   CH1     0.15000     6
  O2*    OA    -0.54800     6
  H2*     H     0.39800     6
  C3*   CH1     0.00000     7
  O3*    OA    -0.36000     8
  SI1     P     0.54000     8
  OSI    OA    -0.36000     8
  SI2     P     0.54000     8
  O5*    OA    -0.36000     8
  C5*  CH2R     0.00000     9
  C11   CH1     0.00000    10
 C111   CH3     0.00000    10
 C112   CH3     0.00000    10
  C12   CH1     0.00000    11
 C121   CH3     0.00000    11
 C122   CH3     0.00000    11
  C21   CH1     0.00000    12
 C211   CH3     0.00000    12
 C212   CH3     0.00000    12
  C22   CH1     0.00000    13
 C221   CH3     0.00000    13
 C222   CH3     0.00000    13
 [ bonds ]
  C4*   O4*    gb_20   
  C4*   C3*    gb_26   
  C4*   C5*    gb_26   
  O4*   C1*    gb_20   
  C1*    N1    gb_23   
  C1*   C2*    gb_26   
   N1    C6    gb_17   
   N1    C2    gb_17   
   C6    C5    gb_16   
   C2    O2    gb_5    
   C2    N3    gb_12   
   N3    C4    gb_12   
   C4    N4    gb_9    
   C4    C5    gb_16   
   N4   H41    gb_2    
   N4   H42    gb_2    
  C2*   O2*    gb_20   
  C2*   C3*    gb_26   
  O2*   H2*    gb_1    
  C3*   O3*    gb_20   
  O3*   SI1    gb_29   
  SI1   OSI    gb_29   
  SI1   C11    gb_33   
  SI1   C12    gb_33   
  OSI   SI2    gb_29   
  SI2   O5*    gb_29   
  SI2   C21    gb_33   
  SI2   C22    gb_33   
  O5*   C5*    gb_20   
  C11  C111    gb_27   
  C11  C112    gb_27   
  C12  C121    gb_27   
  C12  C122    gb_27   
  C21  C211    gb_27   
  C21  C212    gb_27   
  C22  C221    gb_27   
  C22  C222    gb_27   
 [ exclusions ]
;  ai    aj
  C1*    O2
  C1*    N3
  C1*    C5
   N1    C4
   C6    O2
   C6    N3
   C6    N4
   C2    N4
   C2    C5
   O2    C4
 [ angles ]
;  ai    aj    ak   gromos type
  O4*   C4*   C3*     ga_9    
  O4*   C4*   C5*     ga_9    
  C3*   C4*   C5*     ga_8    
  C4*   O4*   C1*     ga_10   
  O4*   C1*    N1     ga_9    
  O4*   C1*   C2*     ga_9    
   N1   C1*   C2*     ga_8    
  C1*    N1    C6     ga_27   
  C1*    N1    C2     ga_27   
   C6    N1    C2     ga_27   
   N1    C6    C5     ga_27   
   N1    C2    O2     ga_27   
   N1    C2    N3     ga_27   
   O2    C2    N3     ga_27   
   C2    N3    C4     ga_27   
   N3    C4    N4     ga_27   
   N3    C4    C5     ga_27   
   N4    C4    C5     ga_27   
   C4    N4   H41     ga_23   
   C4    N4   H42     ga_23   
  H41    N4   H42     ga_24   
   C6    C5    C4     ga_27   
  C1*   C2*   O2*     ga_9    
  C1*   C2*   C3*     ga_8    
  O2*   C2*   C3*     ga_9    
  C2*   O2*   H2*     ga_12   
  C4*   C3*   C2*     ga_8    
  C4*   C3*   O3*     ga_9    
  C2*   C3*   O3*     ga_9    
  C3*   O3*   SI1     ga_26   
  O3*   SI1   OSI     ga_12   
  O3*   SI1   C11     ga_12   
  O3*   SI1   C12     ga_12   
  OSI   SI1   C11     ga_12   
  OSI   SI1   C12     ga_12   
  C11   SI1   C12     ga_12   
  SI1   OSI   SI2     ga_40   
  OSI   SI2   O5*     ga_12   
  OSI   SI2   C21     ga_12   
  OSI   SI2   C22     ga_12   
  O5*   SI2   C21     ga_12   
  O5*   SI2   C22     ga_12   
  C21   SI2   C22     ga_12   
  SI2   O5*   C5*     ga_26   
  C4*   C5*   O5*     ga_9    
  SI1   C11  C111     ga_13   
  SI1   C11  C112     ga_13   
 C111   C11  C112     ga_15   
  SI1   C12  C121     ga_13   
  SI1   C12  C122     ga_13   
 C121   C12  C122     ga_15   
  SI2   C21  C211     ga_13   
  SI2   C21  C212     ga_13   
 C211   C21  C212     ga_15   
  SI2   C22  C221     ga_13   
  SI2   C22  C222     ga_13   
 C221   C22  C222     ga_15   
 [ impropers ]
;  ai    aj    ak    al   gromos type
  C4*   O4*   C5*   C3*     gi_2    
   N1    C6    C2   C1*     gi_1    
   N1    C6    C5    C4     gi_1    
   N1    C2    N3    C4     gi_1    
   C6    N1    C2    N3     gi_1    
   C2    N1    C6    C5     gi_1    
   C2    N3    C4    C5     gi_1    
   O2    N1    N3    C2     gi_1    
   N3    C4    C5    C6     gi_1    
   N4    N3    C5    C4     gi_1    
   N4   H41   H42    C4     gi_1    
  C2*   O4*    N1   C1*     gi_2    
  C2*   O2*   C3*   C1*     gi_2    
  C3*   C2*   O3*   C4*     gi_2    
  SI1  C111  C112   C11     gi_2    
  SI1  C121  C122   C12     gi_2    
  SI2  C211  C212   C21     gi_2    
  SI2  C221  C222   C22     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  C3*   C4*   O4*   C1*     gd_29   
  O4*   C4*   C3*   C2*     gd_17   
  O4*   C4*   C3*   O3*     gd_18   
  C5*   C4*   C3*   C2*     gd_34   
  C5*   C4*   C3*   O3*     gd_17   
  O4*   C4*   C5*   O5*     gd_18   
  C3*   C4*   C5*   O5*     gd_17   
  C3*   C4*   C5*   O5*     gd_34   
  C4*   O4*   C1*   C2*     gd_29   
  O4*   C1*    N1    C2     gd_16   
  O4*   C1*   C2*   O2*     gd_18   
  O4*   C1*   C2*   C3*     gd_17   
  O4*   C1*   C2*   C3*     gd_34   
   N1   C1*   C2*   O2*     gd_17   
   N3    C4    N4   H41     gd_14   
  C1*   C2*   O2*   H2*     gd_23   
  C1*   C2*   C3*   C4*     gd_34   
  C1*   C2*   C3*   O3*     gd_17   
  O2*   C2*   C3*   C4*     gd_17   
  O2*   C2*   C3*   O3*     gd_18   
  C4*   C3*   O3*   SI1     gd_29   
  C3*   O3*   SI1   OSI     gd_29   
  O3*   SI1   OSI   SI2     gd_29   
  O3*   SI1   C11  C111     gd_34   
  O3*   SI1   C12  C121     gd_34   
  SI1   OSI   SI2   O5*     gd_29   
  OSI   SI2   O5*   C5*     gd_29   
  O5*   SI2   C21  C211     gd_34   
  O5*   SI2   C22  C221     gd_34   
  SI2   O5*   C5*   C4*     gd_29   

[ MTXH ]
 [ atoms ]
   N1    NR    -0.28000     0
  HA1     H     0.28000     0
   C2     C     0.00000     0
  NA2    NT    -0.83000     1
 HA21     H     0.41500     1
 HA22     H     0.41500     1
   N3    NR    -0.36000     2
   C4     C     0.36000     2
  NA4    NT    -0.83000     3
 HA41     H     0.41500     3
 HA42     H     0.41500     3
  C4A     C     0.00000     4
   N5    NR    -0.36000     4
   C6     C     0.36000     4
   C7   CR1     0.36000     5
   N8    NR    -0.36000     5
  C8A     C     0.00000     5
   C9   CH2     0.00000     6
  N10    NE     0.00000     6
 CM10   CH3     0.00000     6
  C14     C     0.00000     7
  C13   CR1     0.00000     7
  C15   CR1     0.00000     7
  C12   CR1     0.00000     8
  C16   CR1     0.00000     8
  C11     C     0.00000     8
    C     C     0.38000     9
    O     O    -0.38000     9
    N     N    -0.28000    10
    H     H     0.28000    10
   CA   CH1     0.00000    11
   CB   CH2     0.00000    11
   CG   CH2     0.00000    11
   CD     C     0.27000    12
  OE1    OM    -0.63500    12
  OE2    OM    -0.63500    12
   CT     C     0.27000    13
   O1    OM    -0.63500    13
   O2    OM    -0.63500    13
 [ bonds ]
   N1   HA1    gb_2    
   N1    C2    gb_17   
   N1   C8A    gb_17   
   C2   NA2    gb_9    
   C2    N3    gb_12   
  NA2  HA21    gb_2    
  NA2  HA22    gb_2    
   N3    C4    gb_12   
   C4   NA4    gb_9    
   C4   C4A    gb_16   
  NA4  HA41    gb_2    
  NA4  HA42    gb_2    
  C4A    N5    gb_12   
  C4A   C8A    gb_16   
   N5    C6    gb_12   
   C6    C7    gb_16   
   C6    C9    gb_27   
   C7    N8    gb_7    
   N8   C8A    gb_12   
   C9   N10    gb_21   
  N10  CM10    gb_21   
  N10   C14    gb_11   
  C14   C13    gb_16   
  C14   C15    gb_16   
  C13   C12    gb_16   
  C15   C16    gb_16   
  C12   C11    gb_16   
  C16   C11    gb_16   
  C11     C    gb_27   
    C     O    gb_5    
    C     N    gb_10   
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA    CT    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD   OE1    gb_6    
   CD   OE2    gb_6    
   CT    O1    gb_6    
   CT    O2    gb_6    
 [ exclusions ]
;  ai    aj
   N1    C4
   N1    N5
   N1    C7
  HA1   NA2
  HA1    N3
  HA1   C4A
  HA1    N8
   C2   NA4
   C2   C4A
   C2    N8
  NA2    C4
  NA2   C8A
   N3    N5
   N3   C8A
   C4    C6
   C4    N8
  NA4    N5
  NA4   C8A
  C4A    C7
  C4A    C9
   N5    N8
   C6   C8A
   N8    C9
  N10   C12
  N10   C16
  C14   C11
  C13   C16
  C13     C
  C15   C12
  C15     C
 [ angles ]
;  ai    aj    ak   gromos type
  HA1    N1    C2     ga_25   
  HA1    N1   C8A     ga_25   
   C2    N1   C8A     ga_27   
   N1    C2   NA2     ga_27   
   N1    C2    N3     ga_27   
  NA2    C2    N3     ga_27   
   C2   NA2  HA21     ga_23   
   C2   NA2  HA22     ga_23   
 HA21   NA2  HA22     ga_24   
   C2    N3    C4     ga_27   
   N3    C4   NA4     ga_27   
   N3    C4   C4A     ga_27   
  NA4    C4   C4A     ga_27   
   C4   NA4  HA41     ga_23   
   C4   NA4  HA42     ga_23   
 HA41   NA4  HA42     ga_24   
   C4   C4A    N5     ga_27   
   C4   C4A   C8A     ga_27   
   N5   C4A   C8A     ga_27   
  C4A    N5    C6     ga_27   
   N5    C6    C7     ga_27   
   N5    C6    C9     ga_27   
   C7    C6    C9     ga_27   
   C6    C7    N8     ga_27   
   C7    N8   C8A     ga_27   
   N1   C8A   C4A     ga_27   
   N1   C8A    N8     ga_27   
  C4A   C8A    N8     ga_27   
   C6    C9   N10     ga_15   
   C9   N10  CM10     ga_20   
   C9   N10   C14     ga_33   
 CM10   N10   C14     ga_23   
  N10   C14   C13     ga_27   
  N10   C14   C15     ga_27   
  C13   C14   C15     ga_27   
  C14   C13   C12     ga_27   
  C14   C15   C16     ga_27   
  C13   C12   C11     ga_27   
  C15   C16   C11     ga_27   
  C12   C11   C16     ga_27   
  C12   C11     C     ga_27   
  C16   C11     C     ga_27   
  C11     C     O     ga_30   
  C11     C     N     ga_19   
    O     C     N     ga_33   
    C     N     H     ga_32   
    C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA    CT     ga_13   
   CB    CA    CT     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD   OE1     ga_22   
   CG    CD   OE2     ga_22   
  OE1    CD   OE2     ga_38   
   CA    CT    O1     ga_22   
   CA    CT    O2     ga_22   
   O1    CT    O2     ga_38   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   N1    C2    N3    C4     gi_1    
   N1    C2   C8A   HA1     gi_1    
   C2    N1    N3   NA2     gi_1    
   C2    N1   C8A   C4A     gi_1    
   C2    N3    C4   C4A     gi_1    
  NA2  HA21  HA22    C2     gi_1    
   N3    C4   C4A   C8A     gi_1    
   C4    N3   C4A   NA4     gi_1    
   C4   C4A   C8A    N1     gi_1    
  NA4  HA41  HA42    C4     gi_1    
  C4A    C4    N5   C8A     gi_1    
  C4A    N5    C6    C7     gi_1    
   N5   C4A   C8A    N8     gi_1    
   N5    C6    C7    N8     gi_1    
   C6    N5    C7    C9     gi_1    
   C6    C7    N8   C8A     gi_1    
   C7    N8   C8A   C4A     gi_1    
  C8A    N1    C2    N3     gi_1    
  C8A    N1    N8   C4A     gi_1    
  C8A   C4A    N5    C6     gi_1    
  N10    C9   C14  CM10     gi_1    
  C14   C13   C15   N10     gi_1    
  C14   C13   C12   C11     gi_1    
  C14   C15   C16   C11     gi_1    
  C13   C14   C15   C16     gi_1    
  C13   C12   C11   C16     gi_1    
  C15   C14   C13   C12     gi_1    
  C15   C16   C11   C12     gi_1    
  C11   C12   C16     C     gi_1    
    C   C11     N     O     gi_1    
    N     C    CA     H     gi_1    
   CA     N    CT    CB     gi_2    
   CD   OE1   OE2    CG     gi_1    
   CT    CA    O2    O1     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   N1    C2   NA2  HA21     gd_14   
  C4A    C4   NA4  HA41     gd_14   
   N5    C6    C9   N10     gd_40   
   C6    C9   N10   C14     gd_39   
   C9   N10   C14   C13     gd_14   
  C12   C11     C     N     gd_10   
  C11     C     N    CA     gd_14   
    C     N    CA    CT     gd_39   
    N    CA    CB    CG     gd_34   
    N    CA    CT    O1     gd_40   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD   OE1     gd_40   

[ FOL ]
 [ atoms ]
   N1    NR    -0.36000     0
   C2     C     0.36000     0
  NA2    NT    -0.83000     1
 HA21     H     0.41500     1
 HA22     H     0.41500     1
   N3    NR    -0.28000     2
  HA3     H     0.28000     2
   C4     C     0.38000     3
  OA4     O    -0.38000     3
  C4A     C     0.00000     4
   N5    NR    -0.36000     4
   C6     C     0.36000     4
   C7   CR1     0.36000     5
   N8    NR    -0.36000     5
  C8A     C     0.00000     5
   C9   CH2     0.00000     6
  N10    NE    -0.28000     6
  H10     H     0.28000     6
  C14     C     0.00000     7
  C13   CR1     0.00000     7
  C15   CR1     0.00000     7
  C12   CR1     0.00000     8
  C16   CR1     0.00000     8
  C11     C     0.00000     8
    C     C     0.38000     9
    O     O    -0.38000     9
    N     N    -0.28000    10
    H     H     0.28000    10
   CA   CH1     0.00000    11
   CB   CH2     0.00000    11
   CG   CH2     0.00000    11
   CD     C     0.27000    12
  OE1    OM    -0.63500    12
  OE2    OM    -0.63500    12
   CT     C     0.27000    13
   O1    OM    -0.63500    13
   O2    OM    -0.63500    13
 [ bonds ]
   N1    C2    gb_12   
   N1   C8A    gb_12   
   C2   NA2    gb_9    
   C2    N3    gb_17   
  NA2  HA21    gb_2    
  NA2  HA22    gb_2    
   N3   HA3    gb_2    
   N3    C4    gb_17   
   C4   OA4    gb_5    
   C4   C4A    gb_16   
  C4A    N5    gb_12   
  C4A   C8A    gb_16   
   N5    C6    gb_12   
   C6    C7    gb_16   
   C6    C9    gb_27   
   C7    N8    gb_7    
   N8   C8A    gb_12   
   C9   N10    gb_21   
  N10   H10    gb_2    
  N10   C14    gb_11   
  C14   C13    gb_16   
  C14   C15    gb_16   
  C13   C12    gb_16   
  C15   C16    gb_16   
  C12   C11    gb_16   
  C16   C11    gb_16   
  C11     C    gb_27   
    C     O    gb_5    
    C     N    gb_10   
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA    CT    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD   OE1    gb_6    
   CD   OE2    gb_6    
   CT    O1    gb_6    
   CT    O2    gb_6    
 [ exclusions ]
;  ai    aj
   N1   HA3
   N1    C4
   N1    N5
   N1    C7
   C2   OA4
   C2   C4A
   C2    N8
  NA2   HA3
  NA2    C4
  NA2   C8A
   N3    N5
   N3   C8A
  HA3   OA4
  HA3   C4A
   C4    C6
   C4    N8
  OA4    N5
  OA4   C8A
  C4A    C7
  C4A    C9
   N5    N8
   C6   C8A
   N8    C9
  N10   C12
  N10   C16
  C14   C11
  C13   C16
  C13     C
  C15   C12
  C15     C
 [ angles ]
;  ai    aj    ak   gromos type
   C2    N1   C8A     ga_27   
   N1    C2   NA2     ga_27   
   N1    C2    N3     ga_27   
  NA2    C2    N3     ga_27   
   C2   NA2  HA21     ga_23   
   C2   NA2  HA22     ga_23   
 HA21   NA2  HA22     ga_24   
   C2    N3   HA3     ga_25   
   C2    N3    C4     ga_27   
  HA3    N3    C4     ga_25   
   N3    C4   OA4     ga_27   
   N3    C4   C4A     ga_27   
  OA4    C4   C4A     ga_27   
   C4   C4A    N5     ga_27   
   C4   C4A   C8A     ga_27   
   N5   C4A   C8A     ga_27   
  C4A    N5    C6     ga_27   
   N5    C6    C7     ga_27   
   N5    C6    C9     ga_27   
   C7    C6    C9     ga_27   
   C6    C7    N8     ga_27   
   C7    N8   C8A     ga_27   
   N1   C8A   C4A     ga_27   
   N1   C8A    N8     ga_27   
  C4A   C8A    N8     ga_27   
   C6    C9   N10     ga_15   
   C9   N10   H10     ga_20   
   C9   N10   C14     ga_33   
  H10   N10   C14     ga_23   
  N10   C14   C13     ga_27   
  N10   C14   C15     ga_27   
  C13   C14   C15     ga_27   
  C14   C13   C12     ga_27   
  C14   C15   C16     ga_27   
  C13   C12   C11     ga_27   
  C15   C16   C11     ga_27   
  C12   C11   C16     ga_27   
  C12   C11     C     ga_27   
  C16   C11     C     ga_27   
  C11     C     O     ga_30   
  C11     C     N     ga_19   
    O     C     N     ga_33   
    C     N     H     ga_32   
    C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA    CT     ga_13   
   CB    CA    CT     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD   OE1     ga_22   
   CG    CD   OE2     ga_22   
  OE1    CD   OE2     ga_38   
   CA    CT    O1     ga_22   
   CA    CT    O2     ga_22   
   O1    CT    O2     ga_38   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   N1    C2    N3    C4     gi_1    
   C2    N1    N3   NA2     gi_1    
   C2    N1   C8A   C4A     gi_1    
   C2    N3    C4   C4A     gi_1    
  NA2  HA21  HA22    C2     gi_1    
   N3    C2    C4   HA3     gi_1    
   N3    C4   C4A   C8A     gi_1    
   C4    N3   C4A   OA4     gi_1    
   C4   C4A   C8A    N1     gi_1    
  C4A    C4    N5   C8A     gi_1    
  C4A    N5    C6    C7     gi_1    
   N5   C4A   C8A    N8     gi_1    
   N5    C6    C7    N8     gi_1    
   C6    N5    C7    C9     gi_1    
   C6    C7    N8   C8A     gi_1    
   C7    N8   C8A   C4A     gi_1    
  C8A    N1    C2    N3     gi_1    
  C8A    N1    N8   C4A     gi_1    
  C8A   C4A    N5    C6     gi_1    
  N10    C9   C14   H10     gi_1    
  C14   C13   C15   N10     gi_1    
  C14   C13   C12   C11     gi_1    
  C14   C15   C16   C11     gi_1    
  C13   C14   C15   C16     gi_1    
  C13   C12   C11   C16     gi_1    
  C15   C14   C13   C12     gi_1    
  C15   C16   C11   C12     gi_1    
  C11   C12   C16     C     gi_1    
    C   C11     N     O     gi_1    
    N     C    CA     H     gi_1    
   CA     N    CT    CB     gi_2    
   CD   OE1   OE2    CG     gi_1    
   CT    CA    O2    O1     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   N1    C2   NA2  HA21     gd_14   
   N5    C6    C9   N10     gd_40   
   C6    C9   N10   C14     gd_39   
   C9   N10   C14   C13     gd_14   
  C12   C11     C     N     gd_10   
  C11     C     N    CA     gd_14   
    C     N    CA    CT     gd_39   
    N    CA    CB    CG     gd_34   
    N    CA    CT    O1     gd_40   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD   OE1     gd_40   

[ DHF ]
 [ atoms ]
   N1    NR    -0.36000     0
   C2     C     0.36000     0
  NA2    NT    -0.83000     1
 HA21     H     0.41500     1
 HA22     H     0.41500     1
   N3    NR    -0.28000     2
  HA3     H     0.28000     2
   C4     C     0.38000     3
  OA4     O    -0.38000     3
  C4A     C     0.00000     4
   N5    NR    -0.36000     4
   C6     C     0.36000     4
   C7   CH2     0.00000     5
   N8    NR    -0.28000     5
  HA8     H     0.28000     5
  C8A     C     0.00000     5
   C9   CH2     0.00000     6
  N10    NE    -0.28000     6
  H10     H     0.28000     6
  C14     C     0.00000     7
  C13   CR1     0.00000     7
  C15   CR1     0.00000     7
  C12   CR1     0.00000     8
  C16   CR1     0.00000     8
  C11     C     0.00000     8
    C     C     0.38000     9
    O     O    -0.38000     9
    N     N    -0.28000    10
    H     H     0.28000    10
   CA   CH1     0.00000    11
   CB   CH2     0.00000    11
   CG   CH2     0.00000    11
   CD     C     0.27000    12
  OE1    OM    -0.63500    12
  OE2    OM    -0.63500    12
   CT     C     0.27000    13
   O1    OM    -0.63500    13
   O2    OM    -0.63500    13
 [ bonds ]
   N1    C2    gb_12   
   N1   C8A    gb_12   
   C2   NA2    gb_9    
   C2    N3    gb_17   
  NA2  HA21    gb_2    
  NA2  HA22    gb_2    
   N3   HA3    gb_2    
   N3    C4    gb_17   
   C4   OA4    gb_5    
   C4   C4A    gb_16   
  C4A    N5    gb_12   
  C4A   C8A    gb_16   
   N5    C6    gb_12   
   C6    C7    gb_15   
   C6    C9    gb_27   
   C7    N8    gb_17   
   N8   HA8    gb_2    
   N8   C8A    gb_17   
   C9   N10    gb_21   
  N10   H10    gb_2    
  N10   C14    gb_11   
  C14   C13    gb_16   
  C14   C15    gb_16   
  C13   C12    gb_16   
  C15   C16    gb_16   
  C12   C11    gb_16   
  C16   C11    gb_16   
  C11     C    gb_27   
    C     O    gb_5    
    C     N    gb_10   
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA    CT    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD   OE1    gb_6    
   CD   OE2    gb_6    
   CT    O1    gb_6    
   CT    O2    gb_6    
 [ exclusions ]
;  ai    aj
   N1   HA3
   N1    C4
   N1    N5
   N1    C7
   N1   HA8
   C2   OA4
   C2   C4A
   C2    N8
  NA2   HA3
  NA2    C4
  NA2   C8A
   N3    N5
   N3   C8A
  HA3   OA4
  HA3   C4A
   C4    C6
   C4    N8
  OA4    N5
  OA4   C8A
  C4A    C7
  C4A   HA8
  C4A    C9
   N5    N8
   C6   HA8
   C6   C8A
   N8    C9
  N10   C12
  N10   C16
  C14   C11
  C13   C16
  C13     C
  C15   C12
  C15     C
 [ angles ]
;  ai    aj    ak   gromos type
   C2    N1   C8A     ga_27   
   N1    C2   NA2     ga_27   
   N1    C2    N3     ga_27   
  NA2    C2    N3     ga_27   
   C2   NA2  HA21     ga_23   
   C2   NA2  HA22     ga_23   
 HA21   NA2  HA22     ga_24   
   C2    N3   HA3     ga_25   
   C2    N3    C4     ga_27   
  HA3    N3    C4     ga_25   
   N3    C4   OA4     ga_27   
   N3    C4   C4A     ga_27   
  OA4    C4   C4A     ga_27   
   C4   C4A    N5     ga_27   
   C4   C4A   C8A     ga_27   
   N5   C4A   C8A     ga_27   
  C4A    N5    C6     ga_27   
   N5    C6    C7     ga_27   
   N5    C6    C9     ga_27   
   C7    C6    C9     ga_27   
   C6    C7    N8     ga_27   
   C7    N8   HA8     ga_25   
   C7    N8   C8A     ga_27   
  HA8    N8   C8A     ga_25   
   N1   C8A   C4A     ga_27   
   N1   C8A    N8     ga_27   
  C4A   C8A    N8     ga_27   
   C6    C9   N10     ga_15   
   C9   N10   H10     ga_20   
   C9   N10   C14     ga_33   
  H10   N10   C14     ga_23   
  N10   C14   C13     ga_27   
  N10   C14   C15     ga_27   
  C13   C14   C15     ga_27   
  C14   C13   C12     ga_27   
  C14   C15   C16     ga_27   
  C13   C12   C11     ga_27   
  C15   C16   C11     ga_27   
  C12   C11   C16     ga_27   
  C12   C11     C     ga_27   
  C16   C11     C     ga_27   
  C11     C     O     ga_30   
  C11     C     N     ga_19   
    O     C     N     ga_33   
    C     N     H     ga_32   
    C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA    CT     ga_13   
   CB    CA    CT     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD   OE1     ga_22   
   CG    CD   OE2     ga_22   
  OE1    CD   OE2     ga_38   
   CA    CT    O1     ga_22   
   CA    CT    O2     ga_22   
   O1    CT    O2     ga_38   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   N1    C2    N3    C4     gi_1    
   C2    N1    N3   NA2     gi_1    
   C2    N1   C8A   C4A     gi_1    
   C2    N3    C4   C4A     gi_1    
  NA2  HA21  HA22    C2     gi_1    
   N3    C2    C4   HA3     gi_1    
   N3    C4   C4A   C8A     gi_1    
   C4    N3   C4A   OA4     gi_1    
   C4   C4A   C8A    N1     gi_1    
  C4A    C4    N5   C8A     gi_1    
  C4A    N5    C6    C7     gi_1    
   N5   C4A   C8A    N8     gi_1    
   N5    C6    C7    N8     gi_1    
   C6    N5    C7    C9     gi_1    
   C6    C7    N8   C8A     gi_1    
   C7    N8   C8A   C4A     gi_1    
   N8    C7   C8A   HA8     gi_1    
  C8A    N1    C2    N3     gi_1    
  C8A    N1    N8   C4A     gi_1    
  C8A   C4A    N5    C6     gi_1    
  N10    C9   C14   H10     gi_1    
  C14   C13   C15   N10     gi_1    
  C14   C13   C12   C11     gi_1    
  C14   C15   C16   C11     gi_1    
  C13   C14   C15   C16     gi_1    
  C13   C12   C11   C16     gi_1    
  C15   C14   C13   C12     gi_1    
  C15   C16   C11   C12     gi_1    
  C11   C12   C16     C     gi_1    
    C   C11     N     O     gi_1    
    N     C    CA     H     gi_1    
   CA     N    CT    CB     gi_2    
   CD   OE1   OE2    CG     gi_1    
   CT    CA    O2    O1     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   N1    C2   NA2  HA21     gd_14   
   N5    C6    C9   N10     gd_40   
   C6    C9   N10   C14     gd_39   
   C9   N10   C14   C13     gd_14   
  C12   C11     C     N     gd_10   
  C11     C     N    CA     gd_14   
    C     N    CA    CT     gd_39   
    N    CA    CB    CG     gd_34   
    N    CA    CT    O1     gd_40   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD   OE1     gd_40   

[ THF ]
 [ atoms ]
   N1    NR    -0.36000     0
   C2     C     0.36000     0
  NA2    NT    -0.83000     1
 HA21     H     0.41500     1
 HA22     H     0.41500     1
   N3    NR    -0.28000     2
  HA3     H     0.28000     2
   C4     C     0.38000     3
  OA4     O    -0.38000     3
  C4A     C     0.00000     4
   N5    NR    -0.28000     4
  HA5     H     0.28000     4
   C6   CH1     0.00000     4
   C7   CH2     0.00000     5
   N8    NR    -0.28000     5
  HA8     H     0.28000     5
  C8A     C     0.00000     5
   C9   CH2     0.00000     6
  N10    NE    -0.28000     6
  H10     H     0.28000     6
  C14     C     0.00000     7
  C13   CR1     0.00000     7
  C15   CR1     0.00000     7
  C12   CR1     0.00000     8
  C16   CR1     0.00000     8
  C11     C     0.00000     8
    C     C     0.38000     9
    O     O    -0.38000     9
    N     N    -0.28000    10
    H     H     0.28000    10
   CA   CH1     0.00000    11
   CB   CH2     0.00000    11
   CG   CH2     0.00000    11
   CD     C     0.27000    12
  OE1    OM    -0.63500    12
  OE2    OM    -0.63500    12
   CT     C     0.27000    13
   O1    OM    -0.63500    13
   O2    OM    -0.63500    13
 [ bonds ]
   N1    C2    gb_12   
   N1   C8A    gb_12   
   C2   NA2    gb_9    
   C2    N3    gb_17   
  NA2  HA21    gb_2    
  NA2  HA22    gb_2    
   N3   HA3    gb_2    
   N3    C4    gb_17   
   C4   OA4    gb_5    
   C4   C4A    gb_16   
  C4A    N5    gb_17   
  C4A   C8A    gb_16   
   N5   HA5    gb_2    
   N5    C6    gb_23   
   C6    C7    gb_26   
   C6    C9    gb_27   
   C7    N8    gb_23   
   N8   HA8    gb_2    
   N8   C8A    gb_17   
   C9   N10    gb_21   
  N10   H10    gb_2    
  N10   C14    gb_11   
  C14   C13    gb_16   
  C14   C15    gb_16   
  C13   C12    gb_16   
  C15   C16    gb_16   
  C12   C11    gb_16   
  C16   C11    gb_16   
  C11     C    gb_27   
    C     O    gb_5    
    C     N    gb_10   
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA    CT    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD   OE1    gb_6    
   CD   OE2    gb_6    
   CT    O1    gb_6    
   CT    O2    gb_6    
 [ exclusions ]
;  ai    aj
   N1   HA3
   N1    C4
   N1    N5
   C2   OA4
   C2   C4A
   C2    N8
  NA2   HA3
  NA2    C4
  NA2   C8A
   N3    N5
   N3   C8A
  HA3   OA4
  HA3   C4A
   C4    N8
  OA4    N5
  OA4   C8A
  N10   C12
  N10   C16
  C14   C11
  C13   C16
  C13     C
  C15   C12
  C15     C
 [ angles ]
;  ai    aj    ak   gromos type
   C2    N1   C8A     ga_27   
   N1    C2   NA2     ga_27   
   N1    C2    N3     ga_27   
  NA2    C2    N3     ga_27   
   C2   NA2  HA21     ga_23   
   C2   NA2  HA22     ga_23   
 HA21   NA2  HA22     ga_24   
   C2    N3   HA3     ga_25   
   C2    N3    C4     ga_27   
  HA3    N3    C4     ga_25   
   N3    C4   OA4     ga_27   
   N3    C4   C4A     ga_27   
  OA4    C4   C4A     ga_27   
   C4   C4A    N5     ga_27   
   C4   C4A   C8A     ga_27   
   N5   C4A   C8A     ga_27   
  C4A    N5   HA5     ga_25   
  C4A    N5    C6     ga_27   
  HA5    N5    C6     ga_25   
   N5    C6    C7     ga_8    
   N5    C6    C9     ga_8    
   C7    C6    C9     ga_8    
   C6    C7    N8     ga_8    
   C7    N8   HA8     ga_25   
   C7    N8   C8A     ga_27   
  HA8    N8   C8A     ga_25   
   N1   C8A   C4A     ga_27   
   N1   C8A    N8     ga_27   
  C4A   C8A    N8     ga_27   
   C6    C9   N10     ga_15   
   C9   N10   H10     ga_20   
   C9   N10   C14     ga_33   
  H10   N10   C14     ga_23   
  N10   C14   C13     ga_27   
  N10   C14   C15     ga_27   
  C13   C14   C15     ga_27   
  C14   C13   C12     ga_27   
  C14   C15   C16     ga_27   
  C13   C12   C11     ga_27   
  C15   C16   C11     ga_27   
  C12   C11   C16     ga_27   
  C12   C11     C     ga_27   
  C16   C11     C     ga_27   
  C11     C     O     ga_30   
  C11     C     N     ga_19   
    O     C     N     ga_33   
    C     N     H     ga_32   
    C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA    CT     ga_13   
   CB    CA    CT     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD   OE1     ga_22   
   CG    CD   OE2     ga_22   
  OE1    CD   OE2     ga_38   
   CA    CT    O1     ga_22   
   CA    CT    O2     ga_22   
   O1    CT    O2     ga_38   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   N1    C2    N3    C4     gi_1    
   C2    N1    N3   NA2     gi_1    
   C2    N1   C8A   C4A     gi_1    
   C2    N3    C4   C4A     gi_1    
  NA2  HA21  HA22    C2     gi_1    
   N3    C2    C4   HA3     gi_1    
   N3    C4   C4A   C8A     gi_1    
   C4    N3   C4A   OA4     gi_1    
   C4   C4A   C8A    N1     gi_1    
  C4A    C4    N5   C8A     gi_1    
  C4A    N5    C6    C7     gi_1    
   N5   C4A    C6   HA5     gi_1    
   N5   C4A   C8A    N8     gi_1    
   N5    C6    C7    N8     gi_1    
   C6    N5    C7    C9     gi_1    
   C6    C7    N8   C8A     gi_1    
   C7    N8   C8A   C4A     gi_1    
   N8    C7   C8A   HA8     gi_1    
  C8A    N1    C2    N3     gi_1    
  C8A    N1    N8   C4A     gi_1    
  C8A   C4A    N5    C6     gi_1    
  N10    C9   C14   H10     gi_1    
  C14   C13   C15   N10     gi_1    
  C14   C13   C12   C11     gi_1    
  C14   C15   C16   C11     gi_1    
  C13   C14   C15   C16     gi_1    
  C13   C12   C11   C16     gi_1    
  C15   C14   C13   C12     gi_1    
  C15   C16   C11   C12     gi_1    
  C11   C12   C16     C     gi_1    
    C   C11     N     O     gi_1    
    N     C    CA     H     gi_1    
   CA     N    CT    CB     gi_2    
   CD   OE1   OE2    CG     gi_1    
   CT    CA    O2    O1     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   N1    C2   NA2  HA21     gd_14   
   N5    C6    C9   N10     gd_40   
   C6    C9   N10   C14     gd_39   
   C9   N10   C14   C13     gd_14   
  C12   C11     C     N     gd_10   
  C11     C     N    CA     gd_14   
    C     N    CA    CT     gd_39   
    N    CA    CB    CG     gd_34   
    N    CA    CT    O1     gd_40   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD   OE1     gd_40   

[ TMP ]
 [ atoms ]
   N1    NR    -0.36000     0
   C2     C     0.36000     0
  NA2    NT    -0.83000     1
 HA21     H     0.41500     1
 HA22     H     0.41500     1
   N3    NR    -0.36000     2
   C4     C     0.36000     2
  NA4    NT    -0.83000     3
 HA41     H     0.41500     3
 HA42     H     0.41500     3
   C5     C     0.00000     4
   C6   CR1     0.00000     4
   C7   CH2     0.00000     4
  C11     C     0.00000     5
  C12   CR1     0.00000     5
  C16   CR1     0.00000     5
  C13     C     0.18000     6
  O13    OA    -0.36000     6
 CM13   CH3     0.18000     6
  C15     C     0.18000     7
  O15    OA    -0.36000     7
 CM15   CH3     0.18000     7
  C14     C     0.18000     8
  O14    OA    -0.36000     8
 CM14   CH3     0.18000     8
 [ bonds ]
   N1    C2    gb_12   
   N1    C6    gb_7    
   C2   NA2    gb_9    
   C2    N3    gb_12   
  NA2  HA21    gb_2    
  NA2  HA22    gb_2    
   N3    C4    gb_12   
   C4   NA4    gb_9    
   C4    C5    gb_16   
  NA4  HA41    gb_2    
  NA4  HA42    gb_2    
   C5    C6    gb_16   
   C5    C7    gb_27   
   C7   C11    gb_27   
  C11   C12    gb_16   
  C11   C16    gb_16   
  C12   C13    gb_16   
  C16   C15    gb_16   
  C13   O13    gb_13   
  C13   C14    gb_16   
  O13  CM13    gb_18   
  C15   O15    gb_13   
  C15   C14    gb_16   
  O15  CM15    gb_18   
  C14   O14    gb_13   
  O14  CM14    gb_18   
 [ exclusions ]
;  ai    aj
   N1    C4
   N1    C7
   C2   NA4
   C2    C5
  NA2    C4
  NA2    C6
   N3    C6
   N3    C7
   C7   C13
   C7   C15
  C11   O13
  C11   O15
  C11   C14
  C12   C15
  C12   O14
  C16   C13
  C16   O14
  C13   O15
  O13   C15
  O13   O14
  O15   O14
 [ angles ]
;  ai    aj    ak   gromos type
   C2    N1    C6     ga_27   
   N1    C2   NA2     ga_27   
   N1    C2    N3     ga_27   
  NA2    C2    N3     ga_27   
   C2   NA2  HA21     ga_23   
   C2   NA2  HA22     ga_23   
 HA21   NA2  HA22     ga_24   
   C2    N3    C4     ga_27   
   N3    C4   NA4     ga_27   
   N3    C4    C5     ga_27   
  NA4    C4    C5     ga_27   
   C4   NA4  HA41     ga_23   
   C4   NA4  HA42     ga_23   
 HA41   NA4  HA42     ga_24   
   C4    C5    C6     ga_27   
   C4    C5    C7     ga_27   
   C6    C5    C7     ga_27   
   N1    C6    C5     ga_27   
   C5    C7   C11     ga_15   
   C7   C11   C12     ga_27   
   C7   C11   C16     ga_27   
  C12   C11   C16     ga_27   
  C11   C12   C13     ga_27   
  C11   C16   C15     ga_27   
  C12   C13   O13     ga_27   
  C12   C13   C14     ga_27   
  O13   C13   C14     ga_27   
  C13   O13  CM13     ga_20   
  C16   C15   O15     ga_27   
  C16   C15   C14     ga_27   
  O15   C15   C14     ga_27   
  C15   O15  CM15     ga_20   
  C13   C14   C15     ga_27   
  C13   C14   O14     ga_27   
  C15   C14   O14     ga_27   
  C14   O14  CM14     ga_20   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   N1    C2    N3    C4     gi_1    
   C2    N1    N3   NA2     gi_1    
   C2    N1    C6    C5     gi_1    
   C2    N3    C4    C5     gi_1    
  NA2  HA21  HA22    C2     gi_1    
   N3    C4    C5    C6     gi_1    
   C4    N3    C5   NA4     gi_1    
   C4    C5    C6    N1     gi_1    
  NA4  HA41  HA42    C4     gi_1    
   C5    C4    C6    C7     gi_1    
   C6    N1    C2    N3     gi_1    
  C11   C12   C16    C7     gi_1    
  C11   C12   C13   C14     gi_1    
  C11   C16   C15   C14     gi_1    
  C12   C11   C16   C15     gi_1    
  C12   C13   C14   C15     gi_1    
  C16   C11   C12   C13     gi_1    
  C16   C15   C14   C13     gi_1    
  C13   C12   O13   C14     gi_1    
  C15   C16   O15   C14     gi_1    
  C14   C13   O14   C15     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   N1    C2   NA2  HA21     gd_14   
   C5    C4   NA4  HA41     gd_14   
   C4    C5    C7   C11     gd_40   
   C5    C7   C11   C12     gd_40   
  C12   C13   O13  CM13     gd_11   
  C12   C13   O13  CM13     gd_12   
  C16   C15   O15  CM15     gd_11   
  C16   C15   O15  CM15     gd_12   
  C13   C14   O14  CM14     gd_11   

[ TMPH ]
 [ atoms ]
   N1    NR    -0.28000     0
  HA1     H     0.28000     0
   C2     C     0.00000     0
  NA2    NT    -0.83000     1
 HA21     H     0.41500     1
 HA22     H     0.41500     1
   N3    NR    -0.36000     2
   C4     C     0.36000     2
  NA4    NT    -0.83000     3
 HA41     H     0.41500     3
 HA42     H     0.41500     3
   C5     C     0.00000     4
   C6   CR1     0.00000     4
   C7   CH2     0.00000     4
  C11     C     0.00000     5
  C12   CR1     0.00000     5
  C16   CR1     0.00000     5
  C13     C     0.18000     6
  O13    OA    -0.36000     6
 CM13   CH3     0.18000     6
  C15     C     0.18000     7
  O15    OA    -0.36000     7
 CM15   CH3     0.18000     7
  C14     C     0.18000     8
  O14    OA    -0.36000     8
 CM14   CH3     0.18000     8
 [ bonds ]
   N1   HA1    gb_2    
   N1    C2    gb_17   
   N1    C6    gb_17   
   C2   NA2    gb_9    
   C2    N3    gb_12   
  NA2  HA21    gb_2    
  NA2  HA22    gb_2    
   N3    C4    gb_12   
   C4   NA4    gb_9    
   C4    C5    gb_16   
  NA4  HA41    gb_2    
  NA4  HA42    gb_2    
   C5    C6    gb_16   
   C5    C7    gb_27   
   C7   C11    gb_27   
  C11   C12    gb_16   
  C11   C16    gb_16   
  C12   C13    gb_16   
  C16   C15    gb_16   
  C13   O13    gb_13   
  C13   C14    gb_16   
  O13  CM13    gb_18   
  C15   O15    gb_13   
  C15   C14    gb_16   
  O15  CM15    gb_18   
  C14   O14    gb_13   
  O14  CM14    gb_18   
 [ exclusions ]
;  ai    aj
   N1    C4
   N1    C7
  HA1   NA2
  HA1    N3
  HA1    C5
   C2   NA4
   C2    C5
  NA2    C4
  NA2    C6
   N3    C6
   N3    C7
  NA4    C6
  NA4    C7
   C7   C13
   C7   C15
  C11   O13
  C11   O15
  C11   C14
  C12   C15
  C12   O14
  C16   C13
  C16   O14
  C13   O15
  O13   C15
  O13   O14
  O15   O14
 [ angles ]
;  ai    aj    ak   gromos type
  HA1    N1    C2     ga_25   
  HA1    N1    C6     ga_25   
   C2    N1    C6     ga_27   
   N1    C2   NA2     ga_27   
   N1    C2    N3     ga_27   
  NA2    C2    N3     ga_27   
   C2   NA2  HA21     ga_23   
   C2   NA2  HA22     ga_23   
 HA21   NA2  HA22     ga_24   
   C2    N3    C4     ga_27   
   N3    C4   NA4     ga_27   
   N3    C4    C5     ga_27   
  NA4    C4    C5     ga_27   
   C4   NA4  HA41     ga_23   
   C4   NA4  HA42     ga_23   
 HA41   NA4  HA42     ga_24   
   C4    C5    C6     ga_27   
   C4    C5    C7     ga_27   
   C6    C5    C7     ga_27   
   N1    C6    C5     ga_27   
   C5    C7   C11     ga_15   
   C7   C11   C12     ga_27   
   C7   C11   C16     ga_27   
  C12   C11   C16     ga_27   
  C11   C12   C13     ga_27   
  C11   C16   C15     ga_27   
  C12   C13   O13     ga_27   
  C12   C13   C14     ga_27   
  O13   C13   C14     ga_27   
  C13   O13  CM13     ga_20   
  C16   C15   O15     ga_27   
  C16   C15   C14     ga_27   
  O15   C15   C14     ga_27   
  C15   O15  CM15     ga_20   
  C13   C14   C15     ga_27   
  C13   C14   O14     ga_27   
  C15   C14   O14     ga_27   
  C14   O14  CM14     ga_20   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   N1    C2    N3    C4     gi_1    
   N1    C2    C6   HA1     gi_1    
   C2    N1    N3   NA2     gi_1    
   C2    N1    C6    C5     gi_1    
   C2    N3    C4    C5     gi_1    
  NA2  HA21  HA22    C2     gi_1    
   N3    C4    C5    C6     gi_1    
   C4    N3    C5   NA4     gi_1    
   C4    C5    C6    N1     gi_1    
  NA4  HA41  HA42    C4     gi_1    
   C5    C4    C6    C7     gi_1    
   C6    N1    C2    N3     gi_1    
  C11   C12   C16    C7     gi_1    
  C11   C12   C13   C14     gi_1    
  C11   C16   C15   C14     gi_1    
  C12   C11   C16   C15     gi_1    
  C12   C13   C14   C15     gi_1    
  C16   C11   C12   C13     gi_1    
  C16   C15   C14   C13     gi_1    
  C13   C12   O13   C14     gi_1    
  C15   C16   O15   C14     gi_1    
  C14   C13   O14   C15     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   N1    C2   NA2  HA21     gd_14   
   C5    C4   NA4  HA41     gd_14   
   C4    C5    C7   C11     gd_40   
   C5    C7   C11   C12     gd_40   
  C12   C13   O13  CM13     gd_11   
  C12   C13   O13  CM13     gd_12   
  C16   C15   O15  CM15     gd_11   
  C16   C15   O15  CM15     gd_12   
  C13   C14   O14  CM14     gd_11   

[ TMPHP ]
 [ atoms ]
   N1    NR    -0.36000     0
  HA1     H     0.36000     0
   C2     C     0.60000     0
  NA2    NT    -0.73000     1
 HA21     H     0.41500     1
 HA22     H     0.41500     1
   N3    NR    -0.36000     2
   C4     C     0.36000     2
  NA4    NT    -0.83000     3
 HA41     H     0.41500     3
 HA42     H     0.41500     3
   C5     C     0.10000     4
   C6   CR1     0.20000     4
   C7   CH2     0.00000     4
  C11     C     0.00000     5
  C12   CR1     0.00000     5
  C16   CR1     0.00000     5
  C13     C     0.18000     6
  O13    OA    -0.36000     6
 CM13   CH3     0.18000     6
  C15     C     0.18000     7
  O15    OA    -0.36000     7
 CM15   CH3     0.18000     7
  C14     C     0.18000     8
  O14    OA    -0.36000     8
 CM14   CH3     0.18000     8
 [ bonds ]
   N1   HA1    gb_2    
   N1    C2    gb_17   
   N1    C6    gb_17   
   C2   NA2    gb_9    
   C2    N3    gb_12   
  NA2  HA21    gb_2    
  NA2  HA22    gb_2    
   N3    C4    gb_12   
   C4   NA4    gb_9    
   C4    C5    gb_16   
  NA4  HA41    gb_2    
  NA4  HA42    gb_2    
   C5    C6    gb_16   
   C5    C7    gb_27   
   C7   C11    gb_27   
  C11   C12    gb_16   
  C11   C16    gb_16   
  C12   C13    gb_16   
  C16   C15    gb_16   
  C13   O13    gb_13   
  C13   C14    gb_16   
  O13  CM13    gb_18   
  C15   O15    gb_13   
  C15   C14    gb_16   
  O15  CM15    gb_18   
  C14   O14    gb_13   
  O14  CM14    gb_18   
 [ exclusions ]
;  ai    aj
   N1    C4
   N1    C7
  HA1   NA2
  HA1    N3
  HA1    C5
   C2   NA4
   C2    C5
  NA2    C4
  NA2    C6
   N3    C6
   N3    C7
  NA4    C6
  NA4    C7
   C7   C13
   C7   C15
  C11   O13
  C11   O15
  C11   C14
  C12   C15
  C12   O14
  C16   C13
  C16   O14
  C13   O15
  O13   C15
  O13   O14
  O15   O14
 [ angles ]
;  ai    aj    ak   gromos type
  HA1    N1    C2     ga_25   
  HA1    N1    C6     ga_25   
   C2    N1    C6     ga_27   
   N1    C2   NA2     ga_27   
   N1    C2    N3     ga_27   
  NA2    C2    N3     ga_27   
   C2   NA2  HA21     ga_23   
   C2   NA2  HA22     ga_23   
 HA21   NA2  HA22     ga_24   
   C2    N3    C4     ga_27   
   N3    C4   NA4     ga_27   
   N3    C4    C5     ga_27   
  NA4    C4    C5     ga_27   
   C4   NA4  HA41     ga_23   
   C4   NA4  HA42     ga_23   
 HA41   NA4  HA42     ga_24   
   C4    C5    C6     ga_27   
   C4    C5    C7     ga_27   
   C6    C5    C7     ga_27   
   N1    C6    C5     ga_27   
   C5    C7   C11     ga_15   
   C7   C11   C12     ga_27   
   C7   C11   C16     ga_27   
  C12   C11   C16     ga_27   
  C11   C12   C13     ga_27   
  C11   C16   C15     ga_27   
  C12   C13   O13     ga_27   
  C12   C13   C14     ga_27   
  O13   C13   C14     ga_27   
  C13   O13  CM13     ga_20   
  C16   C15   O15     ga_27   
  C16   C15   C14     ga_27   
  O15   C15   C14     ga_27   
  C15   O15  CM15     ga_20   
  C13   C14   C15     ga_27   
  C13   C14   O14     ga_27   
  C15   C14   O14     ga_27   
  C14   O14  CM14     ga_20   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   N1    C2    N3    C4     gi_1    
   N1    C2    C6   HA1     gi_1    
   C2    N1    N3   NA2     gi_1    
   C2    N1    C6    C5     gi_1    
   C2    N3    C4    C5     gi_1    
  NA2  HA21  HA22    C2     gi_1    
   N3    C4    C5    C6     gi_1    
   C4    N3    C5   NA4     gi_1    
   C4    C5    C6    N1     gi_1    
  NA4  HA41  HA42    C4     gi_1    
   C5    C4    C6    C7     gi_1    
   C6    N1    C2    N3     gi_1    
  C11   C12   C16    C7     gi_1    
  C11   C12   C13   C14     gi_1    
  C11   C16   C15   C14     gi_1    
  C12   C11   C16   C15     gi_1    
  C12   C13   C14   C15     gi_1    
  C16   C11   C12   C13     gi_1    
  C16   C15   C14   C13     gi_1    
  C13   C12   O13   C14     gi_1    
  C15   C16   O15   C14     gi_1    
  C14   C13   O14   C15     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   N1    C2   NA2  HA21     gd_14   
   C5    C4   NA4  HA41     gd_14   
   C4    C5    C7   C11     gd_40   
   C5    C7   C11   C12     gd_40   
  C12   C13   O13  CM13     gd_11   
  C12   C13   O13  CM13     gd_12   
  C16   C15   O15  CM15     gd_11   
  C16   C15   O15  CM15     gd_12   
  C13   C14   O14  CM14     gd_11   

[ PDG ]
 [ atoms ]
    P     P     0.63000     0
  O1P    OM    -0.63500     0
  O2P    OM    -0.63500     0
  O3P    OA    -0.54800     0
  H3P     H     0.39800     0
  O4P    OA    -0.36000     0
   C1   CH2     0.15000     0
   C2   CH1     0.15000     1
   O2    OA    -0.54800     1
   H2     H     0.39800     1
   C3     C     0.27000     2
  OT1    OM    -0.63500     2
  OT2    OM    -0.63500     2
 [ bonds ]
    P   O1P    gb_24   
    P   O2P    gb_24   
    P   O3P    gb_28   
    P   O4P    gb_28   
  O3P   H3P    gb_1    
  O4P    C1    gb_18   
   C1    C2    gb_27   
   C2    O2    gb_18   
   C2    C3    gb_27   
   O2    H2    gb_1    
   C3   OT1    gb_6    
   C3   OT2    gb_6    
 [ exclusions ]
;  ai    aj
  O1P   H3P
  O2P   H3P
  H3P   O4P
 [ angles ]
;  ai    aj    ak   gromos type
  O1P     P   O2P     ga_29   
  O1P     P   O3P     ga_14   
  O1P     P   O4P     ga_14   
  O2P     P   O3P     ga_14   
  O2P     P   O4P     ga_14   
  O3P     P   O4P     ga_5    
    P   O3P   H3P     ga_12   
    P   O4P    C1     ga_26   
  O4P    C1    C2     ga_15   
   C1    C2    O2     ga_15   
   C1    C2    C3     ga_13   
   O2    C2    C3     ga_13   
   C2    O2    H2     ga_12   
   C2    C3   OT1     ga_22   
   C2    C3   OT2     ga_22   
  OT1    C3   OT2     ga_38   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   C2    C1    C3    O2     gi_2    
   C3    C2   OT2   OT1     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  O4P     P   O3P   H3P     gd_19   
  O4P     P   O3P   H3P     gd_22   
  O3P     P   O4P    C1     gd_19   
  O3P     P   O4P    C1     gd_22   
    P   O4P    C1    C2     gd_29   
  O4P    C1    C2    C3     gd_34   
   C1    C2    O2    H2     gd_23   
   C1    C2    C3   OT1     gd_40   

[ ATP ]
 [ atoms ]
  AN9    NR    -0.20000     0
  AC4     C     0.20000     0
  AN3    NR    -0.36000     1
  AC2   CR1     0.36000     1
  AN1    NR    -0.36000     2
  AC6     C     0.36000     2
  AN6    NT    -0.83000     3
 AH61     H     0.41500     3
 AH62     H     0.41500     3
  AC5     C     0.00000     4
  AN7    NR    -0.36000     4
  AC8   CR1     0.36000     4
 AC1*   CH1     0.20000     5
 AO4*    OA    -0.36000     5
 AC4*   CH1     0.16000     5
 AC2*   CH1     0.15000     6
 AO2*    OA    -0.54800     6
 AH2*     H     0.39800     6
 AC3*   CH1     0.15000     7
 AO3*    OA    -0.54800     7
 AH3*     H     0.39800     7
 AC5*   CH2     0.00000     8
 AO5*    OA    -0.36000     9
  APA     P     0.70500     9
AO1PA    OM    -0.63500     9
AO2PA    OM    -0.63500     9
AO3PA    OA    -0.36000    10
  APB     P     0.70500    10
AO1PB    OM    -0.63500    10
AO2PB    OM    -0.63500    10
AO3PB    OA    -0.36000    11
  APG     P     0.63000    11
AO1PG    OM    -0.63500    11
AO2PG    OM    -0.63500    11
AO3PG    OA    -0.54800    11
AH3PG     H     0.39800    11
 [ bonds ]
  AN9   AC4    gb_10   
  AN9   AC8    gb_10   
  AN9  AC1*    gb_22   
  AC4   AN3    gb_12   
  AC4   AC5    gb_16   
  AN3   AC2    gb_7    
  AC2   AN1    gb_7    
  AN1   AC6    gb_12   
  AC6   AN6    gb_9    
  AC6   AC5    gb_16   
  AN6  AH61    gb_2    
  AN6  AH62    gb_2    
  AC5   AN7    gb_10   
  AN7   AC8    gb_10   
 AC1*  AO4*    gb_20   
 AC1*  AC2*    gb_26   
 AO4*  AC4*    gb_20   
 AC4*  AC3*    gb_26   
 AC4*  AC5*    gb_26   
 AC2*  AO2*    gb_20   
 AC2*  AC3*    gb_26   
 AO2*  AH2*    gb_1    
 AC3*  AO3*    gb_20   
 AO3*  AH3*    gb_1    
 AC5*  AO5*    gb_20   
 AO5*   APA    gb_28   
  APA AO1PA    gb_24   
  APA AO2PA    gb_24   
  APA AO3PA    gb_28   
AO3PA   APB    gb_28   
  APB AO1PB    gb_24   
  APB AO2PB    gb_24   
  APB AO3PB    gb_28   
AO3PB   APG    gb_28   
  APG AO1PG    gb_24   
  APG AO2PG    gb_24   
  APG AO3PG    gb_28   
AO3PG AH3PG    gb_1    
 [ exclusions ]
;  ai    aj
  AN9   AC2
  AN9   AC6
  AC4   AN1
  AC4   AN6
  AN3   AC6
  AN3   AN7
  AN3   AC8
  AN3  AC1*
  AC2   AN6
  AC2   AC5
  AN1   AN7
  AC6   AC8
  AC5  AC1*
  AN7  AC1*
AO3PB AH3PG
AO1PG AH3PG
AO2PG AH3PG
 [ angles ]
;  ai    aj    ak   gromos type
  AC4   AN9   AC8     ga_7    
  AC4   AN9  AC1*     ga_37   
  AC8   AN9  AC1*     ga_37   
  AN9   AC4   AN3     ga_39   
  AN9   AC4   AC5     ga_7    
  AN3   AC4   AC5     ga_27   
  AC4   AN3   AC2     ga_27   
  AN3   AC2   AN1     ga_27   
  AC2   AN1   AC6     ga_27   
  AN1   AC6   AN6     ga_27   
  AN1   AC6   AC5     ga_27   
  AN6   AC6   AC5     ga_27   
  AC6   AN6  AH61     ga_23   
  AC6   AN6  AH62     ga_23   
 AH61   AN6  AH62     ga_24   
  AC4   AC5   AC6     ga_27   
  AC4   AC5   AN7     ga_7    
  AC6   AC5   AN7     ga_39   
  AC5   AN7   AC8     ga_7    
  AN9   AC8   AN7     ga_7    
  AN9  AC1*  AO4*     ga_9    
  AN9  AC1*  AC2*     ga_9    
 AO4*  AC1*  AC2*     ga_9    
 AC1*  AO4*  AC4*     ga_10   
 AO4*  AC4*  AC3*     ga_9    
 AO4*  AC4*  AC5*     ga_9    
 AC3*  AC4*  AC5*     ga_8    
 AC1*  AC2*  AO2*     ga_9    
 AC1*  AC2*  AC3*     ga_8    
 AO2*  AC2*  AC3*     ga_9    
 AC2*  AO2*  AH2*     ga_12   
 AC4*  AC3*  AC2*     ga_8    
 AC4*  AC3*  AO3*     ga_9    
 AC2*  AC3*  AO3*     ga_9    
 AC3*  AO3*  AH3*     ga_12   
 AC4*  AC5*  AO5*     ga_9    
 AC5*  AO5*   APA     ga_26   
 AO5*   APA AO1PA     ga_14   
 AO5*   APA AO2PA     ga_14   
 AO5*   APA AO3PA     ga_5    
AO1PA   APA AO2PA     ga_29   
AO1PA   APA AO3PA     ga_14   
AO2PA   APA AO3PA     ga_14   
  APA AO3PA   APB     ga_26   
AO3PA   APB AO1PB     ga_14   
AO3PA   APB AO2PB     ga_14   
AO3PA   APB AO3PB     ga_5    
AO1PB   APB AO2PB     ga_29   
AO1PB   APB AO3PB     ga_14   
AO2PB   APB AO3PB     ga_14   
  APB AO3PB   APG     ga_26   
AO3PB   APG AO1PG     ga_14   
AO3PB   APG AO2PG     ga_14   
AO3PB   APG AO3PG     ga_5    
AO1PG   APG AO2PG     ga_29   
AO1PG   APG AO3PG     ga_14   
AO2PG   APG AO3PG     ga_14   
  APG AO3PG AH3PG     ga_12   
 [ impropers ]
;  ai    aj    ak    al   gromos type
  AN9   AC4   AC5   AN7     gi_1    
  AC4   AN9   AN3   AC5     gi_1    
  AC4   AN9   AC8   AN7     gi_1    
  AC4   AN3   AC2   AN1     gi_1    
  AC4   AC5   AN7   AC8     gi_1    
  AN3   AC4   AC5   AC6     gi_1    
  AN3   AC2   AN1   AC6     gi_1    
  AC2   AN1   AC6   AC5     gi_1    
  AN1   AC6   AC5   AC4     gi_1    
  AN6   AN1   AC5   AC6     gi_1    
  AN6  AH61  AH62   AC6     gi_1    
  AC5   AC4   AN3   AC2     gi_1    
  AC5   AC6   AN7   AC4     gi_1    
  AC5   AN7   AC8   AN9     gi_1    
  AC8   AN9   AC4   AC5     gi_1    
 AC1*   AN9  AO4*  AC2*     gi_2    
 AC1*   AC4   AC8   AN9     gi_1    
 AC4*  AO4*  AC5*  AC3*     gi_2    
 AC2*  AO2*  AC3*  AC1*     gi_2    
 AC3*  AC2*  AO3*  AC4*     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  AC4   AN9  AC1*  AO4*     gd_16   
  AC5   AC6   AN6  AH61     gd_14   
 AC2*  AC1*  AO4*  AC4*     gd_29   
  AN9  AC1*  AC2*  AO2*     gd_17   
 AO4*  AC1*  AC2*  AO2*     gd_18   
 AO4*  AC1*  AC2*  AC3*     gd_17   
 AO4*  AC1*  AC2*  AC3*     gd_34   
 AC1*  AO4*  AC4*  AC3*     gd_29   
 AO4*  AC4*  AC3*  AC2*     gd_17   
 AO4*  AC4*  AC3*  AO3*     gd_18   
 AC5*  AC4*  AC3*  AC2*     gd_34   
 AC5*  AC4*  AC3*  AO3*     gd_17   
 AO4*  AC4*  AC5*  AO5*     gd_18   
 AC3*  AC4*  AC5*  AO5*     gd_17   
 AC3*  AC4*  AC5*  AO5*     gd_34   
 AC1*  AC2*  AO2*  AH2*     gd_23   
 AC1*  AC2*  AC3*  AC4*     gd_34   
 AC1*  AC2*  AC3*  AO3*     gd_17   
 AO2*  AC2*  AC3*  AC4*     gd_17   
 AO2*  AC2*  AC3*  AO3*     gd_18   
 AC4*  AC3*  AO3*  AH3*     gd_23   
 AC4*  AC5*  AO5*   APA     gd_29   
 AC5*  AO5*   APA AO3PA     gd_19   
 AC5*  AO5*   APA AO3PA     gd_22   
 AO5*   APA AO3PA   APB     gd_19   
 AO5*   APA AO3PA   APB     gd_22   
  APA AO3PA   APB AO3PB     gd_19   
  APA AO3PA   APB AO3PB     gd_22   
AO3PA   APB AO3PB   APG     gd_19   
AO3PA   APB AO3PB   APG     gd_22   
  APB AO3PB   APG AO3PG     gd_19   
  APB AO3PB   APG AO3PG     gd_22   
AO3PB   APG AO3PG AH3PG     gd_19   
AO3PB   APG AO3PG AH3PG     gd_22   

[ PMB ]
 [ atoms ]
  PC8   CH3     0.00000     0
  PC5     C     0.00000     0
  PC4   CR1     0.00000     0
  PC6   CR1     0.00000     0
  PC3   CR1     0.00000     1
  PC7   CR1     0.00000     1
  PC2     C     0.00000     1
  PC1   CH0     0.00000     2
   PO    OM    -0.60000     2
 PHC1    HC    -0.20000     2
 PHC2    HC    -0.20000     2
 [ bonds ]
  PC8   PC5    gb_27   
  PC5   PC4    gb_16   
  PC5   PC6    gb_16   
  PC4   PC3    gb_16   
  PC6   PC7    gb_16   
  PC3   PC2    gb_16   
  PC7   PC2    gb_16   
  PC2   PC1    gb_27   
  PC1    PO    gb_19   
  PC1  PHC1    gb_3    
  PC1  PHC2    gb_3    
 [ exclusions ]
;  ai    aj
  PC8   PC3
  PC8   PC7
  PC5   PC2
  PC4   PC7
  PC4   PC1
  PC6   PC3
  PC6   PC1
 [ angles ]
;  ai    aj    ak   gromos type
  PC8   PC5   PC4     ga_27   
  PC8   PC5   PC6     ga_27   
  PC4   PC5   PC6     ga_27   
  PC5   PC4   PC3     ga_27   
  PC5   PC6   PC7     ga_27   
  PC4   PC3   PC2     ga_27   
  PC6   PC7   PC2     ga_27   
  PC3   PC2   PC7     ga_27   
  PC3   PC2   PC1     ga_27   
  PC7   PC2   PC1     ga_27   
  PC2   PC1    PO     ga_13   
  PC2   PC1  PHC1     ga_11   
  PC2   PC1  PHC2     ga_11   
   PO   PC1  PHC1     ga_11   
   PO   PC1  PHC2     ga_11   
 PHC1   PC1  PHC2     ga_10   
 [ impropers ]
;  ai    aj    ak    al   gromos type
  PC5   PC4   PC6   PC8     gi_1    
  PC5   PC4   PC3   PC2     gi_1    
  PC5   PC6   PC7   PC2     gi_1    
  PC4   PC5   PC6   PC7     gi_1    
  PC4   PC3   PC2   PC7     gi_1    
  PC6   PC5   PC4   PC3     gi_1    
  PC6   PC7   PC2   PC3     gi_1    
  PC2   PC3   PC7   PC1     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  PC3   PC2   PC1    PO     gd_40   

[ PMBH ]
 [ atoms ]
  PC8   CH3     0.00000     0
  PC5     C     0.00000     0
  PC4   CR1     0.00000     0
  PC6   CR1     0.00000     0
  PC3   CR1     0.00000     1
  PC7   CR1     0.00000     1
  PC2     C     0.00000     1
  PC1   CH0    -0.05000     2
   PO    OA    -0.54800     2
   PH     H     0.39800     2
 PHC1    HC     0.10000     2
 PHC2    HC     0.10000     2
 [ bonds ]
  PC8   PC5    gb_27   
  PC5   PC4    gb_16   
  PC5   PC6    gb_16   
  PC4   PC3    gb_16   
  PC6   PC7    gb_16   
  PC3   PC2    gb_16   
  PC7   PC2    gb_16   
  PC2   PC1    gb_27   
  PC1    PO    gb_13   
  PC1  PHC1    gb_3    
  PC1  PHC2    gb_3    
   PO    PH    gb_1    
 [ exclusions ]
;  ai    aj
  PC8   PC3
  PC8   PC7
  PC5   PC2
  PC4   PC7
  PC4   PC1
  PC6   PC3
  PC6   PC1
 [ angles ]
;  ai    aj    ak   gromos type
  PC8   PC5   PC4     ga_27   
  PC8   PC5   PC6     ga_27   
  PC4   PC5   PC6     ga_27   
  PC5   PC4   PC3     ga_27   
  PC5   PC6   PC7     ga_27   
  PC4   PC3   PC2     ga_27   
  PC6   PC7   PC2     ga_27   
  PC3   PC2   PC7     ga_27   
  PC3   PC2   PC1     ga_27   
  PC7   PC2   PC1     ga_27   
  PC2   PC1    PO     ga_13   
  PC2   PC1  PHC1     ga_11   
  PC2   PC1  PHC2     ga_11   
   PO   PC1  PHC1     ga_11   
   PO   PC1  PHC2     ga_11   
 PHC1   PC1  PHC2     ga_10   
  PC1    PO    PH     ga_12   
 [ impropers ]
;  ai    aj    ak    al   gromos type
  PC5   PC4   PC6   PC8     gi_1    
  PC5   PC4   PC3   PC2     gi_1    
  PC5   PC6   PC7   PC2     gi_1    
  PC4   PC5   PC6   PC7     gi_1    
  PC4   PC3   PC2   PC7     gi_1    
  PC6   PC5   PC4   PC3     gi_1    
  PC6   PC7   PC2   PC3     gi_1    
  PC2   PC3   PC7   PC1     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  PC3   PC2   PC1    PO     gd_40   
  PC2   PC1    PO    PH     gd_23   

[ BA ]
 [ atoms ]
   C3     C    -0.10000     0
   H3    HC     0.10000     0
   C2     C    -0.10000     1
   H2    HC     0.10000     1
   C4     C    -0.10000     2
   H4    HC     0.10000     2
   C1     C    -0.10000     3
   H1    HC     0.10000     3
   C5     C    -0.10000     4
   H5    HC     0.10000     4
   C6     C     0.00000     5
   C7     C     0.53000     6
   O8     O    -0.38000     6
   O9    OA    -0.54800     6
   H9     H     0.39800     6
 [ bonds ]
   C3    H3    gb_3    
   C3    C2    gb_16   
   C3    C4    gb_16   
   C2    H2    gb_3    
   C2    C1    gb_16   
   C4    H4    gb_3    
   C4    C5    gb_16   
   C1    H1    gb_3    
   C1    C6    gb_16   
   C5    H5    gb_3    
   C5    C6    gb_16   
   C6    C7    gb_23   
   C7    O8    gb_5    
   C7    O9    gb_13   
   O9    H9    gb_1    
 [ exclusions ]
;  ai    aj
   C3    H1
   C3    H5
   C3    C6
   H3    H2
   H3    H4
   H3    C1
   H3    C5
   C2    H4
   C2    C5
   C2    C7
   H2    C4
   H2    H1
   H2    C6
   C4    C1
   C4    C7
   H4    H5
   H4    C6
   C1    H5
   H1    C5
   H1    C7
   H5    C7
 [ angles ]
;  ai    aj    ak   gromos type
   H3    C3    C2     ga_25   
   H3    C3    C4     ga_25   
   C2    C3    C4     ga_27   
   C3    C2    H2     ga_25   
   C3    C2    C1     ga_27   
   H2    C2    C1     ga_25   
   C3    C4    H4     ga_25   
   C3    C4    C5     ga_27   
   H4    C4    C5     ga_25   
   C2    C1    H1     ga_25   
   C2    C1    C6     ga_27   
   H1    C1    C6     ga_25   
   C4    C5    H5     ga_25   
   C4    C5    C6     ga_27   
   H5    C5    C6     ga_25   
   C1    C6    C5     ga_27   
   C1    C6    C7     ga_27   
   C5    C6    C7     ga_27   
   C6    C7    O8     ga_30   
   C6    C7    O9     ga_19   
   O8    C7    O9     ga_33   
   C7    O9    H9     ga_12   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   C3    C2    C4    H3     gi_1    
   C3    C2    C1    C6     gi_1    
   C3    C4    C5    C6     gi_1    
   C2    C3    C4    C5     gi_1    
   C2    C1    C6    C5     gi_1    
   H2    C3    C1    C2     gi_1    
   C4    C3    C2    C1     gi_1    
   C4    C5    C6    C1     gi_1    
   H4    C3    C5    C4     gi_1    
   C1    C2    C6    H1     gi_1    
   C5    C4    C6    H5     gi_1    
   C6    C1    C5    C7     gi_1    
   C7    O8    O9    C6     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   C1    C6    C7    O9     gd_10   
   C6    C7    O9    H9     gd_12   

[ RTOL ]
 [ atoms ]
  C18   CH3     0.00000     0
  C17   CH3     0.00000     0
   C1   CH0     0.00000     0
   C2  CH2R     0.00000     1
   C3  CH2R     0.00000     1
   C4  CH2R     0.00000     1
   C5     C     0.00000     2
  C16   CH3     0.00000     2
   C6     C     0.00000     2
   C7   CR1     0.00000     3
   C8   CR1     0.00000     3
   C9     C     0.00000     4
  C19   CH3     0.00000     4
  C10   CR1     0.00000     4
  C11   CR1     0.00000     5
  C12   CR1     0.00000     5
  C13     C     0.00000     6
  C20   CH3     0.00000     6
  C14   CR1     0.00000     6
  C15   CH2     0.15000     7
  O21    OA    -0.54800     7
  H21     H     0.39800     7
 [ bonds ]
  C18    C1    gb_27   
  C17    C1    gb_27   
   C1    C2    gb_27   
   C1    C6    gb_27   
   C2    C3    gb_27   
   C3    C4    gb_27   
   C4    C5    gb_27   
   C5   C16    gb_27   
   C5    C6    gb_10   
   C6    C7    gb_23   
   C7    C8    gb_13   
   C8    C9    gb_23   
   C9   C19    gb_27   
   C9   C10    gb_13   
  C10   C11    gb_23   
  C11   C12    gb_13   
  C12   C13    gb_23   
  C13   C20    gb_27   
  C13   C14    gb_13   
  C14   C15    gb_23   
  C15   O21    gb_18   
  O21   H21    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
  C18    C1   C17     ga_13   
  C18    C1    C2     ga_13   
  C18    C1    C6     ga_13   
  C17    C1    C2     ga_13   
  C17    C1    C6     ga_13   
   C2    C1    C6     ga_13   
   C1    C2    C3     ga_13   
   C2    C3    C4     ga_13   
   C3    C4    C5     ga_13   
   C4    C5   C16     ga_27   
   C4    C5    C6     ga_27   
  C16    C5    C6     ga_27   
   C1    C6    C5     ga_27   
   C1    C6    C7     ga_27   
   C5    C6    C7     ga_27   
   C6    C7    C8     ga_27   
   C7    C8    C9     ga_27   
   C8    C9   C19     ga_27   
   C8    C9   C10     ga_27   
  C19    C9   C10     ga_27   
   C9   C10   C11     ga_27   
  C10   C11   C12     ga_27   
  C11   C12   C13     ga_27   
  C12   C13   C20     ga_27   
  C12   C13   C14     ga_27   
  C20   C13   C14     ga_27   
  C13   C14   C15     ga_27   
  C14   C15   O21     ga_13   
  C15   O21   H21     ga_12   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   C5    C4    C6   C16     gi_1    
   C6    C1    C7    C5     gi_1    
   C9    C8   C10   C19     gi_1    
  C13   C12   C14   C20     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   C6    C1    C2    C3     gd_34   
   C2    C1    C6    C5     gd_34   
   C1    C2    C3    C4     gd_34   
   C2    C3    C4    C5     gd_34   
   C3    C4    C5    C6     gd_34   
   C4    C5    C6    C1     gd_14   
   C5    C6    C7    C8     gd_34   
   C6    C7    C8    C9     gd_14   
   C7    C8    C9   C10     gd_12   
   C8    C9   C10   C11     gd_14   
   C9   C10   C11   C12     gd_12   
  C10   C11   C12   C13     gd_14   
  C11   C12   C13   C14     gd_12   
  C12   C13   C14   C15     gd_14   
  C13   C14   C15   O21     gd_40   
  C14   C15   O21   H21     gd_23   

[ TEMP ]
 [ atoms ]
   O1     O    -0.20000     0
   N1    NR    -0.03600     0
   C1   CH0     0.11800     0
   C4   CH0     0.11800     0
   CA     C     0.00000     1
   C3   CR1     0.00000     1
   C6   CH3     0.00000     2
   C7   CH3     0.00000     3
   C8   CH3     0.00000     4
   C9   CH3     0.00000     5
   C5     C     0.38000     6
   O5     O    -0.38000     6
 [ bonds ]
   O1    N1    gb_6    
   N1    C1    gb_22   
   N1    C4    gb_22   
   C1    CA    gb_25   
   C1    C6    gb_26   
   C1    C7    gb_26   
   C4    C3    gb_25   
   C4    C8    gb_26   
   C4    C9    gb_26   
   CA    C3    gb_7    
   CA    C5    gb_23   
   C5    O5    gb_5    
   C5    +N    gb_10   
 [ exclusions ]
;  ai    aj
   O1    CA
   O1    C3
   O1    C6
   O1    C7
   O1    C8
   O1    C9
   N1    C5
   C1    C8
   C1    C9
   C4    C6
   C4    C7
   C4    C5
   CA    C8
   CA    C9
   C3    C6
   C3    C7
   C6    C5
   C7    C5
 [ angles ]
;  ai    aj    ak   gromos type
   O1    N1    C1     ga_31   
   O1    N1    C4     ga_31   
   C1    N1    C4     ga_19   
   N1    C1    CA     ga_3    
   N1    C1    C6     ga_13   
   N1    C1    C7     ga_13   
   CA    C1    C6     ga_16   
   CA    C1    C7     ga_16   
   C6    C1    C7     ga_15   
   N1    C4    C3     ga_3    
   N1    C4    C8     ga_13   
   N1    C4    C9     ga_13   
   C3    C4    C8     ga_16   
   C3    C4    C9     ga_16   
   C8    C4    C9     ga_15   
   C1    CA    C3     ga_16   
   C1    CA    C5     ga_31   
   C3    CA    C5     ga_35   
   C4    C3    CA     ga_16   
   CA    C5    O5     ga_30   
   CA    C5    +N     ga_19   
   O5    C5    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   N1    C1    C4    O1     gi_1    
   N1    C1    CA    C3     gi_1    
   N1    C4    C3    CA     gi_1    
   C1    N1    C4    C3     gi_1    
   C1    CA    C3    C4     gi_1    
   C4    N1    C1    CA     gi_1    
   CA    C1    C3    C5     gi_1    
   C5    CA    +N    O5     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   C3    CA    C5    +N     gd_14   

[ ETH ]
 [ atoms ]
   EO    OM    -0.60000     0
  EC1   CH2    -0.40000     0
  EC2   CH3     0.00000     0
 [ bonds ]
   EO   EC1    gb_19   
  EC1   EC2    gb_27   
 [ angles ]
;  ai    aj    ak   gromos type
   EO   EC1   EC2     ga_13   
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type

[ ETHH ]
 [ atoms ]
   EH     H     0.40800     0
   EO    OA    -0.67400     0
  EC1   CH2     0.26600     0
  EC2   CH3     0.00000     1
 [ bonds ]
   EH    EO    gb_1    
   EO   EC1    gb_18   
  EC1   EC2    gb_27   
 [ angles ]
;  ai    aj    ak   gromos type
   EH    EO   EC1     ga_12   
   EO   EC1   EC2     ga_15   
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   EH    EO   EC1   EC2     gd_23   

[ CH4 ]
 [ atoms ]
   CM   CH4     0.00000     0
 [ bonds ]
 [ angles ]
;  ai    aj    ak   gromos type
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type

[ AR ]
 [ atoms ]
   AR    AR     0.00000     0
 [ bonds ]
 [ angles ]
;  ai    aj    ak   gromos type
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type

[ SO42- ]
 [ atoms ]
   S     S     0.54000     0
  O1    OM    -0.63500     0
  O2    OM    -0.63500     0
  O3    OM    -0.63500     0
  O4    OM    -0.63500     0
 [ bonds ]
   S   O1    gb_25   
   S   O2    gb_25   
   S   O3    gb_25   
   S   O4    gb_25   
 [ angles ]
;  ai    aj    ak   gromos type
  O1    S   O2     ga_13   
  O1    S   O3     ga_13   
  O1    S   O4     ga_13   
  O2    S   O3     ga_13   
  O2    S   O4     ga_13   
  O3    S   O4     ga_13   
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type

[ ZN2+ ]
 [ atoms ]
   ZN  ZN2+     2.00000     0
 [ bonds ]
 [ angles ]
;  ai    aj    ak   gromos type
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type

[ NA+ ]
 [ atoms ]
   NA   NA+     1.00000     0
 [ bonds ]
 [ angles ]
;  ai    aj    ak   gromos type
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type

[ CL- ]
 [ atoms ]
   CL   CL-    -1.00000     0
 [ bonds ]
 [ angles ]
;  ai    aj    ak   gromos type
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type

[ CA2+ ]
 [ atoms ]
   CA  CA2+     2.00000     0
 [ bonds ]
 [ angles ]
;  ai    aj    ak   gromos type
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type

[ MG2+ ]
 [ atoms ]
   MG  MG2+     2.00000     0
 [ bonds ]
 [ angles ]
;  ai    aj    ak   gromos type
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type

[ CU1+ ]
 [ atoms ]
   CU  CU1+     1.00000     0
 [ bonds ]
 [ angles ]
;  ai    aj    ak   gromos type
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type

[ CU2+ ]
 [ atoms ]
   CU  CU2+     2.00000     0
 [ bonds ]
 [ angles ]
;  ai    aj    ak   gromos type
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type

[ H2O ]
 [ atoms ]
   OW    OW    -0.82000     0
  HW1     H     0.41000     0
  HW2     H     0.41000     0
 [ bonds ]
   OW   HW1    gb_38   
   OW   HW2    gb_38   
  HW1   HW2    gb_46   
 [ angles ]
;  ai    aj    ak   gromos type
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type

[ HOH ]
 [ atoms ]
   OW    OW    -0.82000     0
  HW1     H     0.41000     0
  HW2     H     0.41000     0
 [ bonds ]
   OW   HW1    gb_38   
   OW   HW2    gb_38   
  HW1   HW2    gb_46   
 [ angles ]
;  ai    aj    ak   gromos type
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type

[ H2OE ]
 [ atoms ]
   OW    OW    -0.84760     0
  HW1     H     0.42380     0
  HW2     H     0.42380     0
 [ bonds ]
   OW   HW1    gb_38   
   OW   HW2    gb_38   
  HW1   HW2    gb_46   
 [ angles ]
;  ai    aj    ak   gromos type
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type

[ CHCL3 ]
 [ atoms ]
 CChl  CCHL     0.17900     0
 HChl  HCHL     0.08200     0
CLCh1 CLCHL    -0.08700     0
CLCh2 CLCHL    -0.08700     0
CLCh3 CLCHL    -0.08700     0
 [ bonds ]
 CChl CLCh1    gb_40   
 CChl CLCh2    gb_40   
 CChl CLCh3    gb_40   
 HChl CLCh1    gb_47   
 HChl CLCh2    gb_47   
 HChl CLCh3    gb_47   
CLCh1 CLCh2    gb_48   
CLCh1 CLCh3    gb_48   
CLCh2 CLCh3    gb_48   
 [ angles ]
;  ai    aj    ak   gromos type
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type

[ DMSO ]
 [ atoms ]
SDmso SDMSO     0.12753     0
ODmso ODMSO    -0.44753     0
CDms1 CDMSO     0.16000     0
CDms2 CDMSO     0.16000     0
 [ bonds ]
SDmso ODmso    gb_41   
SDmso CDms1    gb_42   
SDmso CDms2    gb_42   
ODmso CDms1    gb_49   
ODmso CDms2    gb_49   
CDms1 CDms2    gb_50   
 [ angles ]
;  ai    aj    ak   gromos type
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type

[ CH3OH ]
 [ atoms ]
 Omet  OMET    -0.67400     0
 HMet     H     0.40800     0
 CMet  CMET     0.26600     0
 [ bonds ]
 Omet  HMet    gb_1    
 Omet  CMet    gb_27   
 HMet  CMet    gb_51   
 [ angles ]
;  ai    aj    ak   gromos type
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type

[ CCL4 ]
 [ atoms ]
 CCl4  CCL4     0.00000     0
CLCl1 CLCL4     0.00000     0
CLCl2 CLCL4     0.00000     0
CLCl3 CLCL4     0.00000     0
CLCl4 CLCL4     0.00000     0
 [ bonds ]
 CCl4 CLCl1    gb_43   
 CCl4 CLCl2    gb_43   
 CCl4 CLCl3    gb_43   
 CCl4 CLCl4    gb_43   
CLCl1 CLCl2    gb_52   
CLCl1 CLCl3    gb_52   
CLCl1 CLCl4    gb_52   
CLCl2 CLCl3    gb_52   
CLCl2 CLCl4    gb_52   
 [ angles ]
;  ai    aj    ak   gromos type
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type

[ TFE ]
 [ atoms ]
   HT     H     0.41000     0
   OT  OTFE    -0.62500     0
 CH2T CHTFE     0.27300     0
   CT  CTFE     0.45200     0
  F1T  FTFE    -0.17000     0
  F2T  FTFE    -0.17000     0
  F3T  FTFE    -0.17000     0
 [ bonds ]
   HT    OT    gb_1    
   OT  CH2T    gb_18   
 CH2T    CT    gb_27   
   CT   F1T    gb_13   
   CT   F2T    gb_13   
   CT   F3T    gb_13   
 [ angles ]
;  ai    aj    ak   gromos type
   HT    OT  CH2T     ga_50   
   OT  CH2T    CT     ga_51   
 CH2T    CT   F1T     ga_52   
 CH2T    CT   F2T     ga_52   
 CH2T    CT   F3T     ga_52   
  F1T    CT   F2T     ga_49   
  F1T    CT   F3T     ga_49   
  F2T    CT   F3T     ga_49   
 [ impropers ]
;  ai    aj    ak    al   gromos type
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   HT    OT  CH2T    CT     gd_24   

[ UREA ]
 [ atoms ]
   OU OUREA    -0.39000     0
   CU CUREA     0.14200     0
  N1U NUREA    -0.54200     0
 H11U     H     0.33300     0
 H12U     H     0.33300     0
  N2U NUREA    -0.54200     0
 H21U     H     0.33300     0
 H22U     H     0.33300     0
 [ bonds ]
   OU    CU    gb_44   
   CU   N1U    gb_45   
   CU   N2U    gb_45   
  N1U  H11U    gb_2    
  N1U  H12U    gb_2    
  N2U  H21U    gb_2    
  N2U  H22U    gb_2    
 [ exclusions ]
;  ai    aj
   OU  H11U
   OU  H12U
   OU  H21U
   OU  H22U
  N1U  H21U
  N1U  H22U
 H11U   N2U
 H11U  H21U
 H11U  H22U
 H12U   N2U
 H12U  H21U
 H12U  H22U
 [ angles ]
;  ai    aj    ak   gromos type
   OU    CU   N1U     ga_54   
   OU    CU   N2U     ga_54   
  N1U    CU   N2U     ga_53   
   CU   N1U  H11U     ga_23   
   CU   N1U  H12U     ga_23   
 H11U   N1U  H12U     ga_24   
   CU   N2U  H21U     ga_23   
   CU   N2U  H22U     ga_23   
 H21U   N2U  H22U     ga_24   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CU   N1U   N2U    OU     gi_1    
  N1U  H11U  H12U    CU     gi_1    
  N2U  H21U  H22U    CU     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   OU    CU   N1U  H11U     gd_15   
   OU    CU   N2U  H21U     gd_15   

[ FDO ]
 [ atoms ]
  C14     C     0.20000     0
  N15    NR    -0.20000     0
  C16     C     0.36000     1
   N1    NR    -0.36000     1
   C2     C     0.38000     2
   O2     O    -0.38000     2
   N3    NR    -0.28000     3
   H3     H     0.28000     3
   C4     C     0.38000     4
   O4     O    -0.38000     4
   C5     C     0.18000     5
   N6    NR    -0.28000     5
   C7     C     0.10000     5
   C8   CR1     0.00000     6
   C9     C     0.00000     7
  C10   CH3     0.00000     7
  C11     C     0.00000     8
  C12   CH3     0.00000     8
  C13   CR1     0.00000     9
  C17   CH2     0.00000    10
  C18   CH1     0.15000    11
  O18    OA    -0.54800    11
  H18     H     0.39800    11
  C19   CH1     0.15000    12
  O19    OA    -0.54800    12
  H19     H     0.39800    12
  C20   CH1     0.15000    13
  O20    OA    -0.54800    13
  H20     H     0.39800    13
  C21   CH2     0.00000    14
  O21    OA    -0.36000    15
   P1     P     0.76000    15
  O22    OM    -0.63500    15
  O23    OM    -0.63500    15
  O24    OA    -0.26000    15
   P2     P     0.76000    16
  O25    OM    -0.63500    16
  O26    OM    -0.63500    16
  O27    OA    -0.36000    16
  C27   CH2     0.00000    17
  C28   CH1     0.16000    18
  O31    OA    -0.36000    18
  C31   CH1     0.20000    18
  N32    NR    -0.20000    19
  C33     C     0.20000    19
  N34    NR    -0.36000    20
  C35   CR1     0.36000    20
  N36    NR    -0.36000    21
  C37     C     0.36000    21
  N37    NT    -0.83000    22
 H371     H     0.41500    22
 H372     H     0.41500    22
  C38     C     0.00000    23
  N39    NR    -0.36000    23
  C40   CR1     0.36000    23
  C30   CH1     0.15000    24
  O30    OA    -0.54800    24
  H30     H     0.39800    24
  C29   CH1     0.15000    25
  O29    OA    -0.54800    25
  H29     H     0.39800    25
 [ bonds ]
  C14   N15    gb_17   
  C14    C7    gb_16   
  C14   C13    gb_16   
  N15   C16    gb_17   
  N15   C17    gb_23   
  C16    N1    gb_12   
  C16    C5    gb_16   
   N1    C2    gb_12   
   C2    O2    gb_5    
   C2    N3    gb_17   
   N3    H3    gb_2    
   N3    C4    gb_17   
   C4    O4    gb_5    
   C4    C5    gb_16   
   C5    N6    gb_12   
   N6    C7    gb_12   
   C7    C8    gb_16   
   C8    C9    gb_16   
   C9   C10    gb_27   
   C9   C11    gb_16   
  C11   C12    gb_27   
  C11   C13    gb_16   
  C17   C18    gb_27   
  C18   O18    gb_18   
  C18   C19    gb_27   
  O18   H18    gb_1    
  C19   O19    gb_18   
  C19   C20    gb_27   
  O19   H19    gb_1    
  C20   O20    gb_18   
  C20   C21    gb_27   
  O20   H20    gb_1    
  C21   O21    gb_18   
   P2   O25    gb_24   
   P2   O26    gb_24   
   P2   O27    gb_28   
   P2   O24    gb_28   
  O27   C27    gb_20   
  O24    P1    gb_28   
   P1   O22    gb_24   
   P1   O23    gb_24   
   P1   O21    gb_28   
  C27   C28    gb_26   
  C28   O31    gb_20   
  C28   C29    gb_26   
  O31   C31    gb_20   
  C31   N32    gb_22   
  C31   C30    gb_26   
  N32   C33    gb_10   
  N32   C40    gb_10   
  C33   N34    gb_12   
  C33   C38    gb_16   
  N34   C35    gb_7    
  C35   N36    gb_7    
  N36   C37    gb_12   
  C37   N37    gb_9    
  C37   C38    gb_16   
  N37  H371    gb_2    
  N37  H372    gb_2    
  C38   N39    gb_10   
  N39   C40    gb_10   
  C30   O30    gb_20   
  C30   C29    gb_26   
  O30   H30    gb_1    
  C29   O29    gb_20   
  O29   H29    gb_1    
 [ exclusions ]
;  ai    aj
  C14    N1  
  C14    C5  
  C14    C9  
  C14   C12  
  N15    C2  
  N15    C4  
  N15    N6  
  N15    C8  
  N15   C11  
  C16    O2  
  C16    N3  
  C16    O4  
  C16    C7  
  C16   C13  
   N1    H3  
   N1    C4  
   N1    N6  
   N1   C17  
   C2    O4  
   C2    C5  
   O2    H3  
   O2    C4  
   N3    N6  
   H3    O4  
   H3    C5  
   C4    C7  
   O4    N6  
   C5    C8  
   C5   C17  
   N6    C9  
   N6   C13  
   C7   C10  
   C7   C11  
   C7   C17  
   C8   C12  
   C8   C13  
  C10   C12  
  C10   C13  
  C13   C17  
  C31   N34  
  C31   C38  
  C31   N39  
  N32   C35  
  N32   C37  
  C33   N36  
  C33   N37  
  N34   C37  
  N34   N39  
  N34   C40  
  C35   N37  
  C35   C38  
  N36   N39  
  C37   C40  
  N37   N39  
 [ angles ]
;  ai    aj    ak   gromos type
  N15   C14    C7     ga_27   
  N15   C14   C13     ga_27   
   C7   C14   C13     ga_27   
  C14   N15   C16     ga_27   
  C14   N15   C17     ga_27   
  C16   N15   C17     ga_27   
  N15   C16    N1     ga_27   
  N15   C16    C5     ga_27   
   N1   C16    C5     ga_27   
  C16    N1    C2     ga_27   
   N1    C2    O2     ga_27   
   N1    C2    N3     ga_27   
   O2    C2    N3     ga_27   
   C2    N3    H3     ga_25   
   C2    N3    C4     ga_27   
   H3    N3    C4     ga_25   
   N3    C4    O4     ga_27   
   N3    C4    C5     ga_27   
   O4    C4    C5     ga_27   
  C16    C5    C4     ga_27   
  C16    C5    N6     ga_27   
   C4    C5    N6     ga_27   
   C5    N6    C7     ga_27   
  C14    C7    N6     ga_27   
  C14    C7    C8     ga_27   
   N6    C7    C8     ga_27   
   C7    C8    C9     ga_27   
   C8    C9   C10     ga_27   
   C8    C9   C11     ga_27   
  C10    C9   C11     ga_27   
   C9   C11   C12     ga_27   
   C9   C11   C13     ga_27   
  C12   C11   C13     ga_27   
  C14   C13   C11     ga_27   
  N15   C17   C18     ga_15   
  C17   C18   O18     ga_15   
  C17   C18   C19     ga_15   
  O18   C18   C19     ga_13   
  C18   O18   H18     ga_12   
  C18   C19   O19     ga_13   
  C18   C19   C20     ga_15   
  O19   C19   C20     ga_13   
  C19   O19   H19     ga_12   
  C19   C20   O20     ga_13   
  C19   C20   C21     ga_15   
  O20   C20   C21     ga_15   
  C20   O20   H20     ga_12   
  C20   C21   O21     ga_15   
  C21   O21    P1     ga_26   
  O25    P2   O26     ga_29   
  O25    P2   O27     ga_14   
  O25    P2   O24     ga_14   
  O26    P2   O27     ga_14   
  O26    P2   O24     ga_14   
  O27    P2   O24     ga_5    
   P2   O27   C27     ga_26   
   P2   O24    P1     ga_26   
  O24    P1   O22     ga_14   
  O24    P1   O23     ga_14   
  O24    P1   O21     ga_5    
  O22    P1   O23     ga_29   
  O22    P1   O21     ga_14   
  O23    P1   O21     ga_14   
  O27   C27   C28     ga_9    
  C27   C28   O31     ga_9    
  C27   C28   C29     ga_8    
  O31   C28   C29     ga_9    
  C28   O31   C31     ga_10   
  O31   C31   N32     ga_9    
  O31   C31   C30     ga_9    
  N32   C31   C30     ga_9    
  C31   N32   C33     ga_37   
  C31   N32   C40     ga_37   
  C33   N32   C40     ga_7    
  N32   C33   N34     ga_39   
  N32   C33   C38     ga_7    
  N34   C33   C38     ga_27   
  C33   N34   C35     ga_27   
  N34   C35   N36     ga_27   
  C35   N36   C37     ga_27   
  N36   C37   N37     ga_27   
  N36   C37   C38     ga_27   
  N37   C37   C38     ga_27   
  C37   N37  H371     ga_23   
  C37   N37  H372     ga_23   
 H371   N37  H372     ga_24   
  C33   C38   C37     ga_27   
  C33   C38   N39     ga_7    
  C37   C38   N39     ga_39   
  C38   N39   C40     ga_7    
  N32   C40   N39     ga_7    
  C31   C30   O30     ga_9    
  C31   C30   C29     ga_8    
  O30   C30   C29     ga_9    
  C30   O30   H30     ga_12   
  C28   C29   C30     ga_8    
  C28   C29   O29     ga_9    
  C30   C29   O29     ga_9    
  C29   O29   H29     ga_12   
 [ impropers ]
;  ai    aj    ak    al   gromos type
  C14   N15   C13    C7     gi_1    
  C14    C7    C8    C9     gi_1    
  N15   C14    C7    N6     gi_1    
  N15   C16    C5    N6     gi_1    
  C16    N1    C2    N3     gi_1    
   N1   C16    C5    C4     gi_1    
   N1    C2    N3    C4     gi_1    
   C2    N1    N3    O2     gi_1    
   C2    N3    C4    C5     gi_1    
   N3    C2    C4    H3     gi_1    
   N3    C4    C5   C16     gi_1    
   C4    N3    C5    O4     gi_1    
   C5   N15    N1   C16     gi_1    
   C5   C16    N1    C2     gi_1    
   C5    C4    N6   C16     gi_1    
   C7   C14   C13   C11     gi_1    
   C7    N6    C8   C14     gi_1    
   C7    C8    C9   C11     gi_1    
   C8    C9   C11   C13     gi_1    
   C9    C8   C11   C10     gi_1    
   C9   C11   C13   C14     gi_1    
  C11    C9   C13   C12     gi_1    
  C13   C14    C7    C8     gi_1    
  C18   O18   C19   C17     gi_2    
  C19   O19   C20   C18     gi_2    
  C20   O20   C21   C19     gi_2    
  C31   C33   C40   N32     gi_1    
  N32   C33   C38   N39     gi_1    
  C33   N32   N34   C38     gi_1    
  C33   N32   C40   N39     gi_1    
  C33   N34   C35   N36     gi_1    
  C33   C38   N39   C40     gi_1    
  N34   C33   C38   C37     gi_1    
  N34   C35   N36   C37     gi_1    
  C35   N36   C37   C38     gi_1    
  N36   C37   C38   C33     gi_1    
  N37   N36   C38   C37     gi_1    
  N37  H371  H372   C37     gi_1    
  C38   C33   N34   C35     gi_1    
  C38   C37   N39   C33     gi_1    
  C38   N39   C40   N32     gi_1    
  C40   N32   C33   C38     gi_1    
  C30   O31   N32   C31     gi_2    
  C30   O30   C29   C31     gi_2    
  C29   C27   O31   C28     gi_2    
  C29   C30   O29   C28     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   C7   C14   N15   C16     gd_14   
  C14   N15   C16    C5     gd_14   
  C14   N15   C17   C18     gd_40   
  C16    C5    N6    C7     gd_14   
   C5    N6    C7   C14     gd_14   
  N15   C17   C18   C19     gd_34   
  C17   C18   O18   H18     gd_23   
  C17   C18   C19   C20     gd_34   
  C18   C19   O19   H19     gd_23   
  C18   C19   C20   C21     gd_34   
  C19   C20   O20   H20     gd_23   
  C19   C20   C21   O21     gd_34
  C20   C21   O21    P1     gd_29
  C21   O21    P1   O24     gd_19
  C21   O21    P1   O24     gd_22
  O27    P2   O24    P1     gd_19   
  O27    P2   O24    P1     gd_22   
   P2   O27   C27   C28     gd_29
   P2   O24    P1   O21     gd_19   
   P2   O24    P1   O21     gd_22   
  C21   O21    P1   O24     gd_19
  C21   O21    P1   O24     gd_22
  O24    P2   O27   C27     gd_19
  O24    P2   O27   C27     gd_22
  O27   C27   C28   O31     gd_18   
  O27   C27   C28   C29     gd_17   
  O27   C27   C28   C29     gd_34   
  C29   C28   O31   C31     gd_29   
  C27   C28   C29   C30     gd_34   
  C27   C28   C29   O29     gd_17   
  O31   C28   C29   C30     gd_17   
  O31   C28   C29   O29     gd_18   
  C28   O31   C31   C30     gd_29   
  O31   C31   N32   C33     gd_16   
  O31   C31   C30   O30     gd_18   
  O31   C31   C30   C29     gd_17   
  O31   C31   C30   C29     gd_34   
  N32   C31   C30   O30     gd_17   
  C38   C37   N37  H371     gd_14   
  C31   C30   O30   H30     gd_23   
  C31   C30   C29   C28     gd_34   
  C31   C30   C29   O29     gd_17   
  O30   C30   C29   C28     gd_17   
  O30   C30   C29   O29     gd_18   
  C28   C29   O29   H29     gd_23   

[ FDR ]
 [ atoms ]
  C14     C     0.10000     0
  N15    NR    -0.20000     0
  C16     C     0.10000     0
   N1    NR    -0.28000     1
   H1     H     0.28000     1
   C2     C     0.38000     2
   O2     O    -0.38000     2
   N3    NR    -0.28000     3
   H3     H     0.28000     3
   C4     C     0.38000     4
   O4     O    -0.38000     4
   C5     C     0.00000     5
   N6    NR    -0.28000     6
   H6     H     0.28000     6
   C7     C     0.00000     7
   C8   CR1     0.00000     8
   C9     C     0.00000     9
  C10   CH3     0.00000     9
  C11     C     0.00000    10
  C12   CH3     0.00000    10
  C13   CR1     0.00000    11
  C17   CH2     0.00000    12
  C18   CH1     0.15000    13
  O18    OA    -0.54800    13
  H18     H     0.39800    13
  C19   CH1     0.15000    14
  O19    OA    -0.54800    14
  H19     H     0.39800    14
  C20   CH1     0.15000    15
  O20    OA    -0.54800    15
  H20     H     0.39800    15
  C21   CH2     0.00000    16
  O21    OA    -0.36000    17
   P1     P     0.76000    17
  O22    OM    -0.63500    17
  O23    OM    -0.63500    17
  O24    OA    -0.26000    17
   P2     P     0.76000    18
  O25    OM    -0.63500    18
  O26    OM    -0.63500    18
  O27    OA    -0.36000    18
  C27   CH2     0.00000    19
  C28   CH1     0.16000    20
  O31    OA    -0.36000    20
  C31   CH1     0.20000    20
  N32    NR    -0.20000    21
  C33     C     0.20000    21
  N34    NR    -0.36000    22
  C35   CR1     0.36000    22
  N36    NR    -0.36000    23
  C37     C     0.36000    23
  N37    NT    -0.83000    24
 H371     H     0.41500    24
 H372     H     0.41500    24
  C38     C     0.00000    25
  N39    NR    -0.36000    25
  C40   CR1     0.36000    25
  C30   CH1     0.15000    26
  O30    OA    -0.54800    26
  H30     H     0.39800    26
  C29   CH1     0.15000    27
  O29    OA    -0.54800    27
  H29     H     0.39800    27
 [ bonds ]
  C14   N15    gb_17   
  C14    C7    gb_16   
  C14   C13    gb_16   
  N15   C16    gb_17   
  N15   C17    gb_23   
  C16    N1    gb_17   
  C16    C5    gb_16   
   N1    H1    gb_2    
   N1    C2    gb_17   
   C2    O2    gb_15   
   C2    N3    gb_17   
   N3    H3    gb_2    
   N3    C4    gb_17   
   C4    O4    gb_5    
   C4    C5    gb_16   
   C5    N6    gb_17   
   N6    H6    gb_2    
   N6    C7    gb_17   
   C7    C8    gb_16   
   C8    C9    gb_16   
   C9   C10    gb_27   
   C9   C11    gb_16   
  C11   C12    gb_27   
  C11   C13    gb_16   
  C17   C18    gb_27   
  C18   O18    gb_18   
  C18   C19    gb_27   
  O18   H18    gb_1    
  C19   O19    gb_18   
  C19   C20    gb_27   
  O19   H19    gb_1    
  C20   O20    gb_18   
  C20   C21    gb_27   
  O20   H20    gb_1    
  C21   O21    gb_18   
   P2   O25    gb_24   
   P2   O26    gb_24   
   P2   O27    gb_28   
   P2   O24    gb_28   
  O27   C27    gb_20   
  O24    P1    gb_28   
   P1   O22    gb_24   
   P1   O23    gb_24   
   P1   O21    gb_28   
  C27   C28    gb_26   
  C28   O31    gb_20   
  C28   C29    gb_26   
  O31   C31    gb_20   
  C31   N32    gb_22   
  C31   C30    gb_26   
  N32   C33    gb_10   
  N32   C40    gb_10   
  C33   N34    gb_12   
  C33   C38    gb_16   
  N34   C35    gb_7    
  C35   N36    gb_7    
  N36   C37    gb_12   
  C37   N37    gb_9    
  C37   C38    gb_16   
  N37  H371    gb_2    
  N37  H372    gb_2    
  C38   N39    gb_10   
  N39   C40    gb_10   
  C30   O30    gb_20   
  C30   C29    gb_26   
  O30   H30    gb_1    
  C29   O29    gb_20   
  O29   H29    gb_1    
 [ exclusions ]
;  ai    aj
  C14    N1  
  C14    C5  
  C14    H6  
  C14    C9  
  C14   C12  
  N15    H1  
  N15    C2  
  N15    C4  
  N15    N6  
  N15    C8  
  N15   C11  
  C16    O2  
  C16    N3  
  C16    O4  
  C16    H6  
  C16    C7  
  C16   C13  
   N1    H3  
   N1    C4  
   N1    N6  
   N1   C17  
   H1    O2  
   H1    N3  
   H1    C5  
   C2    O4  
   C2    C5  
   O2    H3  
   O2    C4  
   N3    N6  
   H3    O4  
   H3    C5  
   C4    H6  
   C4    C7  
   O4    N6  
   C5    C8  
   C5   C17  
   N6    C9  
   N6   C13  
   H6    C8  
   C7   C10  
   C7   C11  
   C7   C17  
   C8   C12  
   C8   C13  
  C10   C12  
  C10   C13  
  C13   C17  
  C31   N34  
  C31   C38  
  C31   N39  
  N32   C35  
  N32   C37  
  C33   N36  
  C33   N37  
  N34   C37  
  N34   N39  
  N34   C40  
  C35   N37  
  C35   C38  
  N36   N39  
  C37   C40  
  N37   N39  
 [ angles ]
;  ai    aj    ak   gromos type
  N15   C14    C7     ga_27   
  N15   C14   C13     ga_27   
   C7   C14   C13     ga_27   
  C14   N15   C16     ga_27   
  C14   N15   C17     ga_27   
  C16   N15   C17     ga_27   
  N15   C16    N1     ga_27   
  N15   C16    C5     ga_27   
   N1   C16    C5     ga_27   
  C16    N1    H1     ga_25   
  C16    N1    C2     ga_27   
   H1    N1    C2     ga_25   
   N1    C2    O2     ga_27   
   N1    C2    N3     ga_27   
   O2    C2    N3     ga_27   
   C2    N3    H3     ga_25   
   C2    N3    C4     ga_27   
   H3    N3    C4     ga_25   
   N3    C4    O4     ga_27   
   N3    C4    C5     ga_27   
   O4    C4    C5     ga_27   
  C16    C5    C4     ga_27   
  C16    C5    N6     ga_27   
   C4    C5    N6     ga_27   
   C5    N6    H6     ga_25   
   C5    N6    C7     ga_27   
   H6    N6    C7     ga_25   
  C14    C7    N6     ga_27   
  C14    C7    C8     ga_27   
   N6    C7    C8     ga_27   
   C7    C8    C9     ga_27   
   C8    C9   C10     ga_27   
   C8    C9   C11     ga_27   
  C10    C9   C11     ga_27   
   C9   C11   C12     ga_27   
   C9   C11   C13     ga_27   
  C12   C11   C13     ga_27   
  C14   C13   C11     ga_27   
  N15   C17   C18     ga_15   
  C17   C18   O18     ga_15   
  C17   C18   C19     ga_15   
  O18   C18   C19     ga_13   
  C18   O18   H18     ga_12   
  C18   C19   O19     ga_13   
  C18   C19   C20     ga_15   
  O19   C19   C20     ga_13   
  C19   O19   H19     ga_12   
  C19   C20   O20     ga_13   
  C19   C20   C21     ga_15   
  O20   C20   C21     ga_15   
  C20   O20   H20     ga_12   
  C20   C21   O21     ga_15   
  C21   O21    P1     ga_26   
  O25    P2   O26     ga_29   
  O25    P2   O27     ga_14   
  O25    P2   O24     ga_14   
  O26    P2   O27     ga_14   
  O26    P2   O24     ga_14   
  O27    P2   O24     ga_5    
   P2   O27   C27     ga_26   
   P2   O24    P1     ga_26   
  O24    P1   O22     ga_14   
  O24    P1   O23     ga_14   
  O24    P1   O21     ga_5    
  O22    P1   O23     ga_29   
  O22    P1   O21     ga_14   
  O23    P1   O21     ga_14   
  O27   C27   C28     ga_9    
  C27   C28   O31     ga_9    
  C27   C28   C29     ga_8    
  O31   C28   C29     ga_9    
  C28   O31   C31     ga_10   
  O31   C31   N32     ga_9    
  O31   C31   C30     ga_9    
  N32   C31   C30     ga_9    
  C31   N32   C33     ga_37   
  C31   N32   C40     ga_37   
  C33   N32   C40     ga_7    
  N32   C33   N34     ga_39   
  N32   C33   C38     ga_7    
  N34   C33   C38     ga_27   
  C33   N34   C35     ga_27   
  N34   C35   N36     ga_27   
  C35   N36   C37     ga_27   
  N36   C37   N37     ga_27   
  N36   C37   C38     ga_27   
  N37   C37   C38     ga_27   
  C37   N37  H371     ga_23   
  C37   N37  H372     ga_23   
 H371   N37  H372     ga_24   
  C33   C38   C37     ga_27   
  C33   C38   N39     ga_7    
  C37   C38   N39     ga_39   
  C38   N39   C40     ga_7    
  N32   C40   N39     ga_7    
  C31   C30   O30     ga_9    
  C31   C30   C29     ga_8    
  O30   C30   C29     ga_9    
  C30   O30   H30     ga_12   
  C28   C29   C30     ga_8    
  C28   C29   O29     ga_9    
  C30   C29   O29     ga_9    
  C29   O29   H29     ga_12   
 [ impropers ]
;  ai    aj    ak    al   gromos type
  C14   N15   C13    C7     gi_1    
  C14    C7    C8    C9     gi_1    
  N15   C14    C7    N6     gi_1    
  N15   C16    C5    N6     gi_1    
  C16    N1    C2    N3     gi_1    
   N1   C16    C2    H1     gi_1    
   N1   C16    C5    C4     gi_1    
   N1    C2    N3    C4     gi_1    
   C2    N1    N3    O2     gi_1    
   C2    N3    C4    C5     gi_1    
   N3    C2    C4    H3     gi_1    
   N3    C4    C5   C16     gi_1    
   C4    N3    C5    O4     gi_1    
   C5   N15    N1   C16     gi_1    
   C5   C16    N1    C2     gi_1    
   C5    C4    N6   C16     gi_1    
   C7   C14   C13   C11     gi_1    
   C7    N6    C8   C14     gi_1    
   C7    C8    C9   C11     gi_1    
   C8    C9   C11   C13     gi_1    
   C9    C8   C11   C10     gi_1    
   C9   C11   C13   C14     gi_1    
  C11    C9   C13   C12     gi_1    
  C13   C14    C7    C8     gi_1    
  C18   O18   C19   C17     gi_2    
  C19   O19   C20   C18     gi_2    
  C20   O20   C21   C19     gi_2    
  C31   C33   C40   N32     gi_1    
  N32   C33   C38   N39     gi_1    
  C33   N32   N34   C38     gi_1    
  C33   N32   C40   N39     gi_1    
  C33   N34   C35   N36     gi_1    
  C33   C38   N39   C40     gi_1    
  N34   C33   C38   C37     gi_1    
  N34   C35   N36   C37     gi_1    
  C35   N36   C37   C38     gi_1    
  N36   C37   C38   C33     gi_1    
  N37   N36   C38   C37     gi_1    
  N37  H371  H372   C37     gi_1    
  C38   C33   N34   C35     gi_1    
  C38   C37   N39   C33     gi_1    
  C38   N39   C40   N32     gi_1    
  C40   N32   C33   C38     gi_1    
  C30   O31   N32   C31     gi_2    
  C30   O30   C29   C31     gi_2    
  C29   C27   O31   C28     gi_2    
  C29   C30   O29   C28     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   C7   C14   N15   C16     gd_14   
  C14   N15   C16    C5     gd_14   
  C14   N15   C17   C18     gd_40   
  C16    C5    N6    C7     gd_14   
   C5    N6    C7   C14     gd_14   
  N15   C17   C18   C19     gd_34   
  C17   C18   O18   H18     gd_23   
  C17   C18   C19   C20     gd_34   
  C18   C19   O19   H19     gd_23   
  C18   C19   C20   C21     gd_34   
  C19   C20   O20   H20     gd_23   
  C19   C20   C21   O21     gd_34
  C20   C21   O21    P1     gd_29
  C21   O21    P1   O24     gd_19
  C21   O21    P1   O24     gd_22
  O24    P2   O27   C27     gd_19
  O24    P2   O27   C27     gd_22
  O27    P2   O24    P1     gd_19   
  O27    P2   O24    P1     gd_22   
   P2   O27   C27   C28     gd_29
   P2   O24    P1   O21     gd_19   
   P2   O24    P1   O21     gd_22   
  O27   C27   C28   O31     gd_18   
  O27   C27   C28   C29     gd_17   
  O27   C27   C28   C29     gd_34   
  C29   C28   O31   C31     gd_29   
  C27   C28   C29   C30     gd_34   
  C27   C28   C29   O29     gd_17   
  O31   C28   C29   C30     gd_17   
  O31   C28   C29   O29     gd_18   
  C28   O31   C31   C30     gd_29   
  O31   C31   N32   C33     gd_16   
  O31   C31   C30   O30     gd_18   
  O31   C31   C30   C29     gd_17   
  O31   C31   C30   C29     gd_34   
  N32   C31   C30   O30     gd_17   
  C38   C37   N37  H371     gd_14   
  C31   C30   O30   H30     gd_23   
  C31   C30   C29   C28     gd_34   
  C31   C30   C29   O29     gd_17   
  O30   C30   C29   C28     gd_17   
  O30   C30   C29   O29     gd_18   
  C28   C29   O29   H29     gd_23   

;#######################################################
; Blocks used in Constant-pH MD method               ###

[ AS0 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.33000     2
  OD1    OA    -0.28800     2
  OD2     O    -0.45000     2
 HD11     H     0.40800     2
 HD21     H     0.00000     2
 HD12     H     0.00000     2
 HD22     H     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
   CA    CB    gb_27   
   CB    CG    gb_27   
   CG   OD1    gb_13    
   CG   OD2    gb_5    
  OD1  HD11    gb_1    
  OD1  HD12    gb_1    
  OD2  HD21    gb_1    
  OD2  HD22    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA     C     ga_13   
   CA     C    +N     ga_19   
   CA     C     O     ga_30   
    O     C    +N     ga_33   
    N    CA    CB     ga_13   
    C    CA    CB     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   OD1     ga_19   
   CB    CG   OD2     ga_30   
  OD1    CG   OD2     ga_33   
   CG   OD1  HD11     ga_12   
   CG   OD1  HD12     ga_12   
   CG   OD2  HD21     ga_12   
   CG   OD2  HD22     ga_12   
 HD11   OD1  HD12     ga_CtrHH
 HD21   OD2  HD22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CA    +N     O     gi_1    
   CA     N     C    CB     gi_2    
   CG   OD1   OD2    CB     gi_1    
  OD1    CG  HD11  HD12     gi_1   
  OD2    CG  HD21  HD22     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
   CA    CB    CG   OD1     gd_40   
   CB    CG   OD1  HD11     gd_CTrCCOH
   CB    CG   OD2  HD21     gd_CTrCCOH

[ AS1 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.33000     2
  OD1     O    -0.45000     2
  OD2    OA    -0.28800     2
 HD11     H     0.00000     2
 HD21     H     0.40800     2
 HD12     H     0.00000     2
 HD22     H     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
   CA    CB    gb_27   
   CB    CG    gb_27   
   CG   OD1    gb_5    
   CG   OD2    gb_13    
  OD1  HD11    gb_1    
  OD1  HD12    gb_1    
  OD2  HD21    gb_1    
  OD2  HD22    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA     C     ga_13   
   CA     C    +N     ga_19   
   CA     C     O     ga_30   
    O     C    +N     ga_33   
    N    CA    CB     ga_13   
    C    CA    CB     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   OD1     ga_30   
   CB    CG   OD2     ga_19   
  OD1    CG   OD2     ga_33   
   CG   OD1  HD11     ga_12   
   CG   OD1  HD12     ga_12   
   CG   OD2  HD21     ga_12   
   CG   OD2  HD22     ga_12   
 HD11   OD1  HD12     ga_CtrHH
 HD21   OD2  HD22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CA    +N     O     gi_1    
   CA     N     C    CB     gi_2    
   CG   OD1   OD2    CB     gi_1    
  OD1    CG  HD11  HD12     gi_1   
  OD2    CG  HD21  HD22     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
   CA    CB    CG   OD2     gd_40   
   CB    CG   OD1  HD11     gd_CTrCCOH
   CB    CG   OD2  HD21     gd_CTrCCOH

[ AS2 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.33000     2
  OD1    OA    -0.28800     2
  OD2     O    -0.45000     2
 HD11     H     0.00000     2
 HD21     H     0.00000     2
 HD12     H     0.40800     2
 HD22     H     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
   CA    CB    gb_27   
   CB    CG    gb_27   
   CG   OD1    gb_13    
   CG   OD2    gb_5    
  OD1  HD11    gb_1    
  OD1  HD12    gb_1    
  OD2  HD21    gb_1    
  OD2  HD22    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA     C     ga_13   
   CA     C    +N     ga_19   
   CA     C     O     ga_30   
    O     C    +N     ga_33   
    N    CA    CB     ga_13   
    C    CA    CB     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   OD1     ga_19   
   CB    CG   OD2     ga_30   
  OD1    CG   OD2     ga_33   
   CG   OD1  HD11     ga_12   
   CG   OD1  HD12     ga_12   
   CG   OD2  HD21     ga_12   
   CG   OD2  HD22     ga_12   
 HD11   OD1  HD12     ga_CtrHH
 HD21   OD2  HD22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CA    +N     O     gi_1    
   CA     N     C    CB     gi_2    
   CG   OD1   OD2    CB     gi_1    
  OD1    CG  HD11  HD12     gi_1   
  OD2    CG  HD21  HD22     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
   CA    CB    CG   OD1     gd_40   
   CB    CG   OD1  HD11     gd_CTrCCOH
   CB    CG   OD2  HD21     gd_CTrCCOH

[ AS3 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.33000     2
  OD1     O    -0.45000     2
  OD2    OA    -0.28800     2
 HD11     H     0.00000     2
 HD21     H     0.00000     2
 HD12     H     0.00000     2
 HD22     H     0.40800     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
   CA    CB    gb_27   
   CB    CG    gb_27   
   CG   OD1    gb_5    
   CG   OD2    gb_13    
  OD1  HD11    gb_1    
  OD1  HD12    gb_1    
  OD2  HD21    gb_1    
  OD2  HD22    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA     C     ga_13   
   CA     C    +N     ga_19   
   CA     C     O     ga_30   
    O     C    +N     ga_33   
    N    CA    CB     ga_13   
    C    CA    CB     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   OD1     ga_30   
   CB    CG   OD2     ga_19   
  OD1    CG   OD2     ga_33   
   CG   OD1  HD11     ga_12   
   CG   OD1  HD12     ga_12   
   CG   OD2  HD21     ga_12   
   CG   OD2  HD22     ga_12   
 HD11   OD1  HD12     ga_CtrHH
 HD21   OD2  HD22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CA    +N     O     gi_1    
   CA     N     C    CB     gi_2    
   CG   OD1   OD2    CB     gi_1    
  OD1    CG  HD11  HD12     gi_1   
  OD2    CG  HD21  HD22     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
   CA    CB    CG   OD2     gd_40   
   CB    CG   OD1  HD11     gd_CTrCCOH
   CB    CG   OD2  HD21     gd_CTrCCOH

[ AS4 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.27000     2
  OD1    OM    -0.63500     2
  OD2    OM    -0.63500     2
 HD11     H     0.00000     2
 HD21     H     0.00000     2
 HD12     H     0.00000     2
 HD22     H     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
   CA    CB    gb_27   
   CB    CG    gb_27   
   CG   OD1    gb_6    
   CG   OD2    gb_6    
  OD1  HD11    gb_1    
  OD1  HD12    gb_1    
  OD2  HD21    gb_1    
  OD2  HD22    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA     C     ga_13   
   CA     C    +N     ga_19   
   CA     C     O     ga_30   
    O     C    +N     ga_33   
    N    CA    CB     ga_13   
    C    CA    CB     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   OD1     ga_22   
   CB    CG   OD2     ga_22   
  OD1    CG   OD2     ga_38   
   CG   OD1  HD11     ga_12   
   CG   OD1  HD12     ga_12   
   CG   OD2  HD21     ga_12   
   CG   OD2  HD22     ga_12   
 HD11   OD1  HD12     ga_CtrHH
 HD21   OD2  HD22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CA    +N     O     gi_1    
   CA     N     C    CB     gi_2    
   CG   OD1   OD2    CB     gi_1    
  OD1    CG  HD11  HD12     gi_1   
  OD2    CG  HD21  HD22     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
   CA    CB    CG   OD2     gd_40   
   CB    CG   OD1  HD11     gd_CTrCCOH
   CB    CG   OD2  HD21     gd_CTrCCOH

[ AR0 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD   CH2     0.00000     2
   NE    NE    -0.31000     2
   HE     H     0.31000     2
   CZ     C     0.26600     2
  NH1    NE    -0.67400     2
 HH11     H     0.00000     2
 HH12     H     0.40800     2
  NH2    NZ    -0.88000     2
 HH21     H     0.44000     2
 HH22     H     0.44000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    NE    gb_21   
   NE    HE    gb_2    
   NE    CZ    gb_11   
   CZ   NH1    gb_11   
   CZ   NH2    gb_11   
  NH1  HH11    gb_2    
  NH1  HH12    gb_2    
  NH2  HH21    gb_2    
  NH2  HH22    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    NE     ga_13   
   CD    NE    HE     ga_20   
   CD    NE    CZ     ga_33   
   HE    NE    CZ     ga_23   
   NE    CZ   NH1     ga_28   
   NE    CZ   NH2     ga_28   
  NH1    CZ   NH2     ga_28   
   CZ   NH1  HH11     ga_23   
   CZ   NH1  HH12     ga_23   
 HH11   NH1  HH12     ga_24   
   CZ   NH2  HH21     ga_23   
   CZ   NH2  HH22     ga_23   
 HH21   NH2  HH22     ga_24   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   NE    CD    CZ    HE     gi_1    
   CZ   NH1   NH2    NE     gi_1    
  NH1  HH11  HH12    CZ     gi_1    
  NH2  HH21  HH22    CZ     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    NE     gd_34   
   CG    CD    NE    CZ     gd_39   
   CD    NE    CZ   NH1     gd_14   
   NE    CZ   NH1  HH11     gd_14   
   NE    CZ   NH2  HH21     gd_14   

[ AR1 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD   CH2     0.00000     2
   NE    NE    -0.31000     2
   HE     H     0.31000     2
   CZ     C     0.26600     2
  NH1    NE    -0.67400     2
 HH11     H     0.40800     2
 HH12     H     0.00000     2
  NH2    NZ    -0.88000     2
 HH21     H     0.44000     2
 HH22     H     0.44000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    NE    gb_21   
   NE    HE    gb_2    
   NE    CZ    gb_11   
   CZ   NH1    gb_11   
   CZ   NH2    gb_11   
  NH1  HH11    gb_2    
  NH1  HH12    gb_2    
  NH2  HH21    gb_2    
  NH2  HH22    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    NE     ga_13   
   CD    NE    HE     ga_20   
   CD    NE    CZ     ga_33   
   HE    NE    CZ     ga_23   
   NE    CZ   NH1     ga_28   
   NE    CZ   NH2     ga_28   
  NH1    CZ   NH2     ga_28   
   CZ   NH1  HH11     ga_23   
   CZ   NH1  HH12     ga_23   
 HH11   NH1  HH12     ga_24   
   CZ   NH2  HH21     ga_23   
   CZ   NH2  HH22     ga_23   
 HH21   NH2  HH22     ga_24   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   NE    CD    CZ    HE     gi_1    
   CZ   NH1   NH2    NE     gi_1    
  NH1  HH11  HH12    CZ     gi_1    
  NH2  HH21  HH22    CZ     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    NE     gd_34   
   CG    CD    NE    CZ     gd_39   
   CD    NE    CZ   NH1     gd_14   
   NE    CZ   NH1  HH11     gd_14   
   NE    CZ   NH2  HH21     gd_14   

[ AR2 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD   CH2     0.00000     2
   NE    NE    -0.31000     2
   HE     H     0.31000     2
   CZ     C     0.26600     2
  NH1    NZ    -0.88000     2
 HH11     H     0.44000     2
 HH12     H     0.44000     2
  NH2    NE    -0.67400     2
 HH21     H     0.00000     2
 HH22     H     0.40800     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    NE    gb_21   
   NE    HE    gb_2    
   NE    CZ    gb_11   
   CZ   NH1    gb_11   
   CZ   NH2    gb_11   
  NH1  HH11    gb_2    
  NH1  HH12    gb_2    
  NH2  HH21    gb_2    
  NH2  HH22    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    NE     ga_13   
   CD    NE    HE     ga_20   
   CD    NE    CZ     ga_33   
   HE    NE    CZ     ga_23   
   NE    CZ   NH1     ga_28   
   NE    CZ   NH2     ga_28   
  NH1    CZ   NH2     ga_28   
   CZ   NH1  HH11     ga_23   
   CZ   NH1  HH12     ga_23   
 HH11   NH1  HH12     ga_24   
   CZ   NH2  HH21     ga_23   
   CZ   NH2  HH22     ga_23   
 HH21   NH2  HH22     ga_24   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   NE    CD    CZ    HE     gi_1    
   CZ   NH1   NH2    NE     gi_1    
  NH1  HH11  HH12    CZ     gi_1    
  NH2  HH21  HH22    CZ     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    NE     gd_34   
   CG    CD    NE    CZ     gd_39   
   CD    NE    CZ   NH1     gd_14   
   NE    CZ   NH1  HH11     gd_14   
   NE    CZ   NH2  HH21     gd_14   

[ AR3 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD   CH2     0.00000     2
   NE    NE    -0.31000     2
   HE     H     0.31000     2
   CZ     C     0.26600     2
  NH1    NZ    -0.88000     2
 HH11     H     0.44000     2
 HH12     H     0.44000     2
  NH2    NE    -0.67400     2
 HH21     H     0.40800     2
 HH22     H     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    NE    gb_21   
   NE    HE    gb_2    
   NE    CZ    gb_11   
   CZ   NH1    gb_11   
   CZ   NH2    gb_11   
  NH1  HH11    gb_2    
  NH1  HH12    gb_2    
  NH2  HH21    gb_2    
  NH2  HH22    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    NE     ga_13   
   CD    NE    HE     ga_20   
   CD    NE    CZ     ga_33   
   HE    NE    CZ     ga_23   
   NE    CZ   NH1     ga_28   
   NE    CZ   NH2     ga_28   
  NH1    CZ   NH2     ga_28   
   CZ   NH1  HH11     ga_23   
   CZ   NH1  HH12     ga_23   
 HH11   NH1  HH12     ga_24   
   CZ   NH2  HH21     ga_23   
   CZ   NH2  HH22     ga_23   
 HH21   NH2  HH22     ga_24   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   NE    CD    CZ    HE     gi_1    
   CZ   NH1   NH2    NE     gi_1    
  NH1  HH11  HH12    CZ     gi_1    
  NH2  HH21  HH22    CZ     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    NE     gd_34   
   CG    CD    NE    CZ     gd_39   
   CD    NE    CZ   NH1     gd_14   
   NE    CZ   NH1  HH11     gd_14   
   NE    CZ   NH2  HH21     gd_14   

[ AR4 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD   CH2     0.09000     2
   NE    NE    -0.11000     2
   HE     H     0.24000     2
   CZ     C     0.34000     2
  NH1    NZ    -0.26000     2
 HH11     H     0.24000     2
 HH12     H     0.24000     2
  NH2    NZ    -0.26000     2
 HH21     H     0.24000     2
 HH22     H     0.24000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    NE    gb_21   
   NE    HE    gb_2    
   NE    CZ    gb_11   
   CZ   NH1    gb_11   
   CZ   NH2    gb_11   
  NH1  HH11    gb_2    
  NH1  HH12    gb_2    
  NH2  HH21    gb_2    
  NH2  HH22    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    NE     ga_13   
   CD    NE    HE     ga_20   
   CD    NE    CZ     ga_33   
   HE    NE    CZ     ga_23   
   NE    CZ   NH1     ga_28   
   NE    CZ   NH2     ga_28   
  NH1    CZ   NH2     ga_28   
   CZ   NH1  HH11     ga_23   
   CZ   NH1  HH12     ga_23   
 HH11   NH1  HH12     ga_24   
   CZ   NH2  HH21     ga_23   
   CZ   NH2  HH22     ga_23   
 HH21   NH2  HH22     ga_24   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   NE    CD    CZ    HE     gi_1    
   CZ   NH1   NH2    NE     gi_1    
  NH1  HH11  HH12    CZ     gi_1    
  NH2  HH21  HH22    CZ     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    NE     gd_34   
   CG    CD    NE    CZ     gd_39   
   CD    NE    CZ   NH1     gd_14   
   NE    CZ   NH1  HH11     gd_14   
   NE    CZ   NH2  HH21     gd_14   

[ GL0 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD     C     0.33000     2
  OE1    OA    -0.28800     2
  OE2     O    -0.45000     2
 HE11     H     0.40800     2
 HE21     H     0.00000     2
 HE12     H     0.00000     2
 HE22     H     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
   CA    CB    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD   OE1    gb_13    
   CD   OE2    gb_5    
  OE1  HE11    gb_1    
  OE1  HE12    gb_1    
  OE2  HE21    gb_1    
  OE2  HE22    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA     C     ga_13   
   CA     C    +N     ga_19   
   CA     C     O     ga_30   
    O     C    +N     ga_33   
    N    CA    CB     ga_13   
    C    CA    CB     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD   OE1     ga_19   
   CG    CD   OE2     ga_30   
  OE1    CD   OE2     ga_33   
   CD   OE1  HE11     ga_12   
   CD   OE1  HE12     ga_12   
   CD   OE2  HE21     ga_12   
   CD   OE2  HE22     ga_12   
 HE11   OE1  HE12     ga_CtrHH
 HE21   OE2  HE22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CA    +N     O     gi_1    
   CA     N     C    CB     gi_2    
   CD   OE1   OE2    CG     gi_1    
  OE1    CD  HE11  HE12     gi_1    
  OE2    CD  HE21  HE22     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD   OE2     gd_40   
   CG    CD   OE1  HE11     gd_CTrCCOH    
   CG    CD   OE2  HE21     gd_CTrCCOH    

[ GL1 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD     C     0.33000     2
  OE1     O    -0.45000     2
  OE2    OA    -0.28800     2
 HE11     H     0.00000     2
 HE21     H     0.40800     2
 HE12     H     0.00000     2
 HE22     H     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
   CA    CB    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD   OE1    gb_5    
   CD   OE2    gb_13    
  OE1  HE11    gb_1    
  OE1  HE12    gb_1    
  OE2  HE21    gb_1    
  OE2  HE22    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA     C     ga_13   
   CA     C    +N     ga_19   
   CA     C     O     ga_30   
    O     C    +N     ga_33   
    N    CA    CB     ga_13   
    C    CA    CB     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD   OE1     ga_30   
   CG    CD   OE2     ga_19   
  OE1    CD   OE2     ga_33   
   CD   OE1  HE11     ga_12   
   CD   OE1  HE12     ga_12   
   CD   OE2  HE21     ga_12   
   CD   OE2  HE22     ga_12   
 HE11   OE1  HE12     ga_CtrHH
 HE21   OE2  HE22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CA    +N     O     gi_1    
   CA     N     C    CB     gi_2    
   CD   OE1   OE2    CG     gi_1    
  OE1    CD  HE11  HE12     gi_1    
  OE2    CD  HE21  HE22     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD   OE1     gd_40   
   CG    CD   OE1  HE11     gd_CTrCCOH    
   CG    CD   OE2  HE21     gd_CTrCCOH    

[ GL2 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD     C     0.33000     2
  OE1    OA    -0.28800     2
  OE2     O    -0.45000     2
 HE11     H     0.00000     2
 HE21     H     0.00000     2
 HE12     H     0.40800     2
 HE22     H     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
   CA    CB    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD   OE1    gb_13    
   CD   OE2    gb_5    
  OE1  HE11    gb_1    
  OE1  HE12    gb_1    
  OE2  HE21    gb_1    
  OE2  HE22    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA     C     ga_13   
   CA     C    +N     ga_19   
   CA     C     O     ga_30   
    O     C    +N     ga_33   
    N    CA    CB     ga_13   
    C    CA    CB     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD   OE1     ga_19   
   CG    CD   OE2     ga_30   
  OE1    CD   OE2     ga_33   
   CD   OE1  HE11     ga_12   
   CD   OE1  HE12     ga_12   
   CD   OE2  HE21     ga_12   
   CD   OE2  HE22     ga_12   
 HE11   OE1  HE12     ga_CtrHH
 HE21   OE2  HE22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CA    +N     O     gi_1    
   CA     N     C    CB     gi_2    
   CD   OE1   OE2    CG     gi_1    
  OE1    CD  HE11  HE12     gi_1    
  OE2    CD  HE21  HE22     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD   OE2     gd_40   
   CG    CD   OE1  HE11     gd_CTrCCOH    
   CG    CD   OE2  HE21     gd_CTrCCOH    

[ GL3 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD     C     0.33000     2
  OE1     O    -0.45000     2
  OE2    OA    -0.28800     2
 HE11     H     0.00000     2
 HE21     H     0.00000     2
 HE12     H     0.00000     2
 HE22     H     0.40800     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
   CA    CB    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD   OE1    gb_5    
   CD   OE2    gb_13    
  OE1  HE11    gb_1    
  OE1  HE12    gb_1    
  OE2  HE21    gb_1    
  OE2  HE22    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA     C     ga_13   
   CA     C    +N     ga_19   
   CA     C     O     ga_30   
    O     C    +N     ga_33   
    N    CA    CB     ga_13   
    C    CA    CB     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD   OE1     ga_30   
   CG    CD   OE2     ga_19   
  OE1    CD   OE2     ga_33   
   CD   OE1  HE11     ga_12   
   CD   OE1  HE12     ga_12   
   CD   OE2  HE21     ga_12   
   CD   OE2  HE22     ga_12   
 HE11   OE1  HE12     ga_CtrHH
 HE21   OE2  HE22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CA    +N     O     gi_1    
   CA     N     C    CB     gi_2    
   CD   OE1   OE2    CG     gi_1    
  OE1    CD  HE11  HE12     gi_1    
  OE2    CD  HE21  HE22     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD   OE1     gd_40   
   CG    CD   OE1  HE11     gd_CTrCCOH    
   CG    CD   OE2  HE21     gd_CTrCCOH    

[ GL4 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD     C     0.27000     2
  OE1    OM    -0.63500     2
  OE2    OM    -0.63500     2
 HE11     H     0.00000     2
 HE21     H     0.00000     2
 HE12     H     0.00000     2
 HE22     H     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
   CA    CB    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD   OE1    gb_6    
   CD   OE2    gb_6    
  OE1  HE11    gb_1    
  OE1  HE12    gb_1    
  OE2  HE21    gb_1    
  OE2  HE22    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA     C     ga_13   
   CA     C    +N     ga_19   
   CA     C     O     ga_30   
    O     C    +N     ga_33   
    N    CA    CB     ga_13   
    C    CA    CB     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD   OE1     ga_22   
   CG    CD   OE2     ga_22   
  OE1    CD   OE2     ga_38   
   CD   OE1  HE11     ga_12   
   CD   OE1  HE12     ga_12   
   CD   OE2  HE21     ga_12   
   CD   OE2  HE22     ga_12   
 HE11   OE1  HE12     ga_CtrHH
 HE21   OE2  HE22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CA    +N     O     gi_1    
   CA     N     C    CB     gi_2    
   CD   OE1   OE2    CG     gi_1    
  OE1    CD  HE11  HE12     gi_1    
  OE2    CD  HE21  HE22     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD   OE2     gd_40   
   CG    CD   OE1  HE11     gd_CTrCCOH    
   CG    CD   OE2  HE21     gd_CTrCCOH    

[ HI0 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.00000     2
  ND1    NR    -0.05000     2
  HD1     H     0.31000     2
  CD2     C     0.00000     2
  HD2    HC     0.14000     2
  CE1     C     0.00000     2
  HE1    HC     0.14000     2
  NE2    NR    -0.54000     2
  HE2     H     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   ND1    gb_10   
   CG   CD2    gb_10   
  ND1   HD1    gb_2    
  ND1   CE1    gb_10   
  CD2   HD2    gb_3    
  CD2   NE2    gb_10   
  CE1   HE1    gb_3    
  CE1   NE2    gb_10   
  NE2   HE2    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ exclusions ]
;  ai    aj
   CB   HD1
   CB   HD2
   CB   CE1
   CB   NE2
   CG   HE1
   CG   HE2
  ND1   HD2
  ND1   HE2
  HD1   CD2
  HD1   HE1
  HD1   NE2
  CD2   HE1
  HD2   CE1
  HD2   HE2
  HE1   HE2
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   ND1     ga_37   
   CB    CG   CD2     ga_37   
  ND1    CG   CD2     ga_7    
   CG   ND1   HD1     ga_36   
   CG   ND1   CE1     ga_7    
  HD1   ND1   CE1     ga_36   
   CG   CD2   HD2     ga_36   
   CG   CD2   NE2     ga_7    
  HD2   CD2   NE2     ga_36   
  ND1   CE1   HE1     ga_36   
  ND1   CE1   NE2     ga_7    
  HE1   CE1   NE2     ga_36   
  CD2   NE2   CE1     ga_7    
  CD2   NE2   HE2     ga_36   
  CE1   NE2   HE2     ga_36   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   ND1   CD2    CB     gi_1    
   CG   ND1   CE1   NE2     gi_1    
   CG   CD2   NE2   CE1     gi_1    
  ND1    CG   CD2   NE2     gi_1    
  ND1    CG   CE1   HD1     gi_1    
  ND1   CE1   NE2   CD2     gi_1    
  CD2    CG   ND1   CE1     gi_1    
  CD2    CG   NE2   HD2     gi_1    
  CE1   ND1   NE2   HE1     gi_1    
  NE2   CD2   CE1   HE2     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG   ND1     gd_40   

[ HI1 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.00000     2
  ND1    NR    -0.54000     2
  HD1     H     0.00000     2
  CD2     C     0.00000     2
  HD2    HC     0.14000     2
  CE1     C     0.00000     2
  HE1    HC     0.14000     2
  NE2    NR    -0.05000     2
  HE2     H     0.31000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   ND1    gb_10   
   CG   CD2    gb_10   
  ND1   HD1    gb_2    
  ND1   CE1    gb_10   
  CD2   HD2    gb_3    
  CD2   NE2    gb_10   
  CE1   HE1    gb_3    
  CE1   NE2    gb_10   
  NE2   HE2    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ exclusions ]
;  ai    aj
   CB   HD1
   CB   HD2
   CB   CE1
   CB   NE2
   CG   HE1
   CG   HE2
  ND1   HD2
  ND1   HE2
  HD1   CD2
  HD1   HE1
  HD1   NE2
  CD2   HE1
  HD2   CE1
  HD2   HE2
  HE1   HE2
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   ND1     ga_37   
   CB    CG   CD2     ga_37   
  ND1    CG   CD2     ga_7    
   CG   ND1   HD1     ga_36   
   CG   ND1   CE1     ga_7    
  HD1   ND1   CE1     ga_36   
   CG   CD2   HD2     ga_36   
   CG   CD2   NE2     ga_7    
  HD2   CD2   NE2     ga_36   
  ND1   CE1   HE1     ga_36   
  ND1   CE1   NE2     ga_7    
  HE1   CE1   NE2     ga_36   
  CD2   NE2   CE1     ga_7    
  CD2   NE2   HE2     ga_36   
  CE1   NE2   HE2     ga_36   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   ND1   CD2    CB     gi_1    
   CG   ND1   CE1   NE2     gi_1    
   CG   CD2   NE2   CE1     gi_1    
  ND1    CG   CD2   NE2     gi_1    
  ND1    CG   CE1   HD1     gi_1    
  ND1   CE1   NE2   CD2     gi_1    
  CD2    CG   ND1   CE1     gi_1    
  CD2    CG   NE2   HD2     gi_1    
  CE1   ND1   NE2   HE1     gi_1    
  NE2   CD2   CE1   HE2     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG   ND1     gd_40   

[ HI2 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C    -0.05000     2
  ND1    NR     0.38000     2
  HD1     H     0.30000     2
  CD2     C    -0.10000     2
  HD2    HC     0.10000     2
  CE1     C    -0.34000     2
  HE1    HC     0.10000     2
  NE2    NR     0.31000     2
  HE2     H     0.30000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   ND1    gb_10   
   CG   CD2    gb_10   
  ND1   HD1    gb_2    
  ND1   CE1    gb_10   
  CD2   HD2    gb_3    
  CD2   NE2    gb_10   
  CE1   HE1    gb_3    
  CE1   NE2    gb_10   
  NE2   HE2    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ exclusions ]
;  ai    aj
   CB   HD1
   CB   HD2
   CB   CE1
   CB   NE2
   CG   HE1
   CG   HE2
  ND1   HD2
  ND1   HE2
  HD1   CD2
  HD1   HE1
  HD1   NE2
  CD2   HE1
  HD2   CE1
  HD2   HE2
  HE1   HE2
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   ND1     ga_37   
   CB    CG   CD2     ga_37   
  ND1    CG   CD2     ga_7    
   CG   ND1   HD1     ga_36   
   CG   ND1   CE1     ga_7    
  HD1   ND1   CE1     ga_36   
   CG   CD2   HD2     ga_36   
   CG   CD2   NE2     ga_7    
  HD2   CD2   NE2     ga_36   
  ND1   CE1   HE1     ga_36   
  ND1   CE1   NE2     ga_7    
  HE1   CE1   NE2     ga_36   
  CD2   NE2   CE1     ga_7    
  CD2   NE2   HE2     ga_36   
  CE1   NE2   HE2     ga_36   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   ND1   CD2    CB     gi_1    
   CG   ND1   CE1   NE2     gi_1    
   CG   CD2   NE2   CE1     gi_1    
  ND1    CG   CD2   NE2     gi_1    
  ND1    CG   CE1   HD1     gi_1    
  ND1   CE1   NE2   CD2     gi_1    
  CD2    CG   ND1   CE1     gi_1    
  CD2    CG   NE2   HD2     gi_1    
  CE1   ND1   NE2   HE1     gi_1    
  NE2   CD2   CE1   HE2     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG   ND1     gd_40   

[ LY0 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     2
   CD   CH2     0.00000     2
   CE   CH2    -0.24000     3
   NZ    NT    -0.64000     3
  HZ1     H     0.00000     3
  HZ2     H     0.44000     3
  HZ3     H     0.44000     3
    C     C       0.450     4
    O     O      -0.450     4
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    CE    gb_27   
   CE    NZ    gb_21   
   NZ   HZ1    gb_2    
   NZ   HZ2    gb_2    
   NZ   HZ3    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    CE     ga_15   
   CD    CE    NZ     ga_15   
   CE    NZ   HZ1     ga_11   
   CE    NZ   HZ2     ga_11   
   CE    NZ   HZ3     ga_11   
  HZ1    NZ   HZ2     ga_10   
  HZ1    NZ   HZ3     ga_10   
  HZ2    NZ   HZ3     ga_10   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    CE     gd_34   
   CG    CD    CE    NZ     gd_34   
   CD    CE    NZ   HZ1     gd_29   

[ LY1 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     2
   CD   CH2     0.00000     2
   CE   CH2    -0.24000     3
   NZ    NT    -0.64000     3
  HZ1     H     0.44000     3
  HZ2     H     0.00000     3
  HZ3     H     0.44000     3
    C     C       0.450     4
    O     O      -0.450     4
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    CE    gb_27   
   CE    NZ    gb_21   
   NZ   HZ1    gb_2    
   NZ   HZ2    gb_2    
   NZ   HZ3    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    CE     ga_15   
   CD    CE    NZ     ga_15   
   CE    NZ   HZ1     ga_11   
   CE    NZ   HZ2     ga_11   
   CE    NZ   HZ3     ga_11   
  HZ1    NZ   HZ2     ga_10   
  HZ1    NZ   HZ3     ga_10   
  HZ2    NZ   HZ3     ga_10   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    CE     gd_34   
   CG    CD    CE    NZ     gd_34   
   CD    CE    NZ   HZ1     gd_29   

[ LY2 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     2
   CD   CH2     0.00000     2
   CE   CH2    -0.24000     3
   NZ    NT    -0.64000     3
  HZ1     H     0.44000     3
  HZ2     H     0.44000     3
  HZ3     H     0.00000     3
    C     C       0.450     4
    O     O      -0.450     4
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    CE    gb_27   
   CE    NZ    gb_21   
   NZ   HZ1    gb_2    
   NZ   HZ2    gb_2    
   NZ   HZ3    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    CE     ga_15   
   CD    CE    NZ     ga_15   
   CE    NZ   HZ1     ga_11   
   CE    NZ   HZ2     ga_11   
   CE    NZ   HZ3     ga_11   
  HZ1    NZ   HZ2     ga_10   
  HZ1    NZ   HZ3     ga_10   
  HZ2    NZ   HZ3     ga_10   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    CE     gd_34   
   CG    CD    CE    NZ     gd_34   
   CD    CE    NZ   HZ1     gd_29   

[ LY3 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     2
   CD   CH2     0.00000     2
   CE   CH2     0.12700     3
   NZ    NL     0.12900     3
  HZ1     H     0.24800     3
  HZ2     H     0.24800     3
  HZ3     H     0.24800     3
    C     C       0.450     4
    O     O      -0.450     4
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    CE    gb_27   
   CE    NZ    gb_21   
   NZ   HZ1    gb_2    
   NZ   HZ2    gb_2    
   NZ   HZ3    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    CE     ga_15   
   CD    CE    NZ     ga_15   
   CE    NZ   HZ1     ga_11   
   CE    NZ   HZ2     ga_11   
   CE    NZ   HZ3     ga_11   
  HZ1    NZ   HZ2     ga_10   
  HZ1    NZ   HZ3     ga_10   
  HZ2    NZ   HZ3     ga_10   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    CE     gd_34   
   CG    CD    CE    NZ     gd_34   
   CD    CE    NZ   HZ1     gd_29   

[ CY0 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.15000     2
   SG     S    -0.37000     2
  HG1     H     0.22000     2
  HG2     H     0.00000     2
  HG3     H     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
   CA    CB    gb_27   
   CB    SG    gb_32   
   SG   HG1    gb_8    
   SG   HG2    gb_8    
   SG   HG3    gb_8    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA     C     ga_13   
   CA     C    +N     ga_19   
   CA     C     O     ga_30   
    O     C    +N     ga_33   
    N    CA    CB     ga_13   
    C    CA    CB     ga_13   
   CA    CB    SG     ga_16   
   CB    SG   HG1     ga_3    
   CB    SG   HG2     ga_3    
   CB    SG   HG3     ga_3    
  HG1    SG   HG2     ga_SHH    
  HG1    SG   HG3     ga_SHH    
  HG2    SG   HG3     ga_SHH    
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CA    +N     O     gi_1    
   CA     N     C    CB     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    SG     gd_34   
   CA    CB    SG   HG1     gd_26   

[ CY1 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.15000     2
   SG     S    -0.37000     2
  HG1     H     0.00000     2
  HG2     H     0.22000     2
  HG3     H     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
   CA    CB    gb_27   
   CB    SG    gb_32   
   SG   HG1    gb_8    
   SG   HG2    gb_8    
   SG   HG3    gb_8    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA     C     ga_13   
   CA     C    +N     ga_19   
   CA     C     O     ga_30   
    O     C    +N     ga_33   
    N    CA    CB     ga_13   
    C    CA    CB     ga_13   
   CA    CB    SG     ga_16   
   CB    SG   HG1     ga_3    
   CB    SG   HG2     ga_3    
   CB    SG   HG3     ga_3    
  HG1    SG   HG2     ga_SHH    
  HG1    SG   HG3     ga_SHH    
  HG2    SG   HG3     ga_SHH    
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CA    +N     O     gi_1    
   CA     N     C    CB     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    SG     gd_34   
   CA    CB    SG   HG1     gd_26   

[ CY2 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.15000     2
   SG     S    -0.37000     2
  HG1     H     0.00000     2
  HG2     H     0.00000     2
  HG3     H     0.22000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
   CA    CB    gb_27   
   CB    SG    gb_32   
   SG   HG1    gb_8    
   SG   HG2    gb_8    
   SG   HG3    gb_8    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA     C     ga_13   
   CA     C    +N     ga_19   
   CA     C     O     ga_30   
    O     C    +N     ga_33   
    N    CA    CB     ga_13   
    C    CA    CB     ga_13   
   CA    CB    SG     ga_16   
   CB    SG   HG1     ga_3    
   CB    SG   HG2     ga_3    
   CB    SG   HG3     ga_3    
  HG1    SG   HG2     ga_SHH    
  HG1    SG   HG3     ga_SHH    
  HG2    SG   HG3     ga_SHH    
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CA    +N     O     gi_1    
   CA     N     C    CB     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    SG     gd_34   
   CA    CB    SG   HG1     gd_26   

[ CY3 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2    -0.20000     2
   SG     S    -0.80000     2
  HG1     H     0.00000     2
  HG2     H     0.00000     2
  HG3     H     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
   CA    CB    gb_27   
   CB    SG    gb_32   
   SG   HG1    gb_8    
   SG   HG2    gb_8    
   SG   HG3    gb_8    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA     C     ga_13   
   CA     C    +N     ga_19   
   CA     C     O     ga_30   
    O     C    +N     ga_33   
    N    CA    CB     ga_13   
    C    CA    CB     ga_13   
   CA    CB    SG     ga_16   
   CB    SG   HG1     ga_3    
   CB    SG   HG2     ga_3    
   CB    SG   HG3     ga_3    
  HG1    SG   HG2     ga_SHH    
  HG1    SG   HG3     ga_SHH    
  HG2    SG   HG3     ga_SHH    
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CA    +N     O     gi_1    
   CA     N     C    CB     gi_2    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    SG     gd_34   
   CA    CB    SG   HG1     gd_26   

[ CYSC ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2    -0.20000     2
   SG     S    -0.80000     2
   HG     H     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    SG    gb_32   
   SG    HG    gb_8    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    SG     ga_16   
   CB    SG    HG     ga_3    
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    SG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    SG    HG     gd_26   

[ TY0 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.00000     1
  CD1     C    -0.14000     2
  HD1    HC     0.14000     2
  CD2     C    -0.14000     3
  HD2    HC     0.14000     3
  CE1     C    -0.14000     4
  HE1    HC     0.14000     4
  CE2     C    -0.14000     5
  HE2    HC     0.14000     5
   CZ     C     0.20300     6
   OH    OA    -0.61100     6
  HH1     H     0.40800     6
  HH2     H     0.00000     6
    C     C       0.450     7
    O     O      -0.450     7
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   CD1    gb_16   
   CG   CD2    gb_16   
  CD1   HD1    gb_3    
  CD1   CE1    gb_16   
  CD2   HD2    gb_3    
  CD2   CE2    gb_16   
  CE1   HE1    gb_3    
  CE1    CZ    gb_16   
  CE2   HE2    gb_3    
  CE2    CZ    gb_16   
   CZ    OH    gb_13   
   OH   HH1    gb_1    
   OH   HH2    gb_1    
    C     O    gb_5    
    C    +N    gb_10   
 [ exclusions ]
;  ai    aj
   CB   HD1
   CB   HD2
   CB   CE1
   CB   CE2
   CG   HE1
   CG   HE2
   CG    CZ
  CD1   HD2
  CD1   CE2
  CD1    OH
  HD1   CD2
  HD1   HE1
  HD1    CZ
  CD2   CE1
  CD2    OH
  HD2   HE2
  HD2    CZ
  CE1   HE2
  HE1   CE2
  HE1    OH
  HE2    OH
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   CD1     ga_27   
   CB    CG   CD2     ga_27   
  CD1    CG   CD2     ga_27   
   CG   CD1   HD1     ga_25   
   CG   CD1   CE1     ga_27   
  HD1   CD1   CE1     ga_25   
   CG   CD2   HD2     ga_25   
   CG   CD2   CE2     ga_27   
  HD2   CD2   CE2     ga_25   
  CD1   CE1   HE1     ga_25   
  CD1   CE1    CZ     ga_27   
  HE1   CE1    CZ     ga_25   
  CD2   CE2   HE2     ga_25   
  CD2   CE2    CZ     ga_27   
  HE2   CE2    CZ     ga_25   
  CE1    CZ   CE2     ga_27   
  CE1    CZ    OH     ga_27   
  CE2    CZ    OH     ga_27   
   CZ    OH   HH1     ga_12   
   CZ    OH   HH2     ga_12   
  HH1    OH   HH2     ga_CtrHH   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   CD1   CD2    CB     gi_1    
   CG   CD1   CE1    CZ     gi_1    
   CG   CD2   CE2    CZ     gi_1    
  CD1    CG   CD2   CE2     gi_1    
  CD1    CG   CE1   HD1     gi_1    
  CD1   CE1    CZ   CE2     gi_1    
  CD2    CG   CD1   CE1     gi_1    
  CD2    CG   CE2   HD2     gi_1    
  CD2   CE2    CZ   CE1     gi_1    
  HE1   CD1    CZ   CE1     gi_1    
  HE2   CD2    CZ   CE2     gi_1    
   CZ   CE1   CE2    OH     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG   CD1     gd_40   
  CE1    CZ    OH   HH1     gd_11   

[ TY1 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.00000     1
  CD1     C    -0.14000     2
  HD1    HC     0.14000     2
  CD2     C    -0.14000     3
  HD2    HC     0.14000     3
  CE1     C    -0.14000     4
  HE1    HC     0.14000     4
  CE2     C    -0.14000     5
  HE2    HC     0.14000     5
   CZ     C     0.20300     6
   OH    OA    -0.61100     6
  HH1     H     0.00000     6
  HH2     H     0.40800     6
    C     C       0.450     7
    O     O      -0.450     7
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   CD1    gb_16   
   CG   CD2    gb_16   
  CD1   HD1    gb_3    
  CD1   CE1    gb_16   
  CD2   HD2    gb_3    
  CD2   CE2    gb_16   
  CE1   HE1    gb_3    
  CE1    CZ    gb_16   
  CE2   HE2    gb_3    
  CE2    CZ    gb_16   
   CZ    OH    gb_13   
   OH   HH1    gb_1    
   OH   HH2    gb_1    
    C     O    gb_5    
    C    +N    gb_10   
 [ exclusions ]
;  ai    aj
   CB   HD1
   CB   HD2
   CB   CE1
   CB   CE2
   CG   HE1
   CG   HE2
   CG    CZ
  CD1   HD2
  CD1   CE2
  CD1    OH
  HD1   CD2
  HD1   HE1
  HD1    CZ
  CD2   CE1
  CD2    OH
  HD2   HE2
  HD2    CZ
  CE1   HE2
  HE1   CE2
  HE1    OH
  HE2    OH
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   CD1     ga_27   
   CB    CG   CD2     ga_27   
  CD1    CG   CD2     ga_27   
   CG   CD1   HD1     ga_25   
   CG   CD1   CE1     ga_27   
  HD1   CD1   CE1     ga_25   
   CG   CD2   HD2     ga_25   
   CG   CD2   CE2     ga_27   
  HD2   CD2   CE2     ga_25   
  CD1   CE1   HE1     ga_25   
  CD1   CE1    CZ     ga_27   
  HE1   CE1    CZ     ga_25   
  CD2   CE2   HE2     ga_25   
  CD2   CE2    CZ     ga_27   
  HE2   CE2    CZ     ga_25   
  CE1    CZ   CE2     ga_27   
  CE1    CZ    OH     ga_27   
  CE2    CZ    OH     ga_27   
   CZ    OH   HH1     ga_12   
   CZ    OH   HH2     ga_12   
  HH1    OH   HH2     ga_CtrHH   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   CD1   CD2    CB     gi_1    
   CG   CD1   CE1    CZ     gi_1    
   CG   CD2   CE2    CZ     gi_1    
  CD1    CG   CD2   CE2     gi_1    
  CD1    CG   CE1   HD1     gi_1    
  CD1   CE1    CZ   CE2     gi_1    
  CD2    CG   CD1   CE1     gi_1    
  CD2    CG   CE2   HD2     gi_1    
  CD2   CE2    CZ   CE1     gi_1    
  HE1   CD1    CZ   CE1     gi_1    
  HE2   CD2    CZ   CE2     gi_1    
   CZ   CE1   CE2    OH     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG   CD1     gd_40   
  CE1    CZ    OH   HH1     gd_11   

[ TY2 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.00000     1
  CD1     C    -0.14000     2
  HD1    HC     0.14000     2
  CD2     C    -0.14000     3
  HD2    HC     0.14000     3
  CE1     C    -0.14000     4
  HE1    HC     0.14000     4
  CE2     C    -0.14000     5
  HE2    HC     0.14000     5
   CZ     C    -0.20000     6
   OH    OA    -0.80000     6
  HH1     H     0.00000     6
  HH2     H     0.00000     6
    C     C       0.450     7
    O     O      -0.450     7
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   CD1    gb_16   
   CG   CD2    gb_16   
  CD1   HD1    gb_3    
  CD1   CE1    gb_16   
  CD2   HD2    gb_3    
  CD2   CE2    gb_16   
  CE1   HE1    gb_3    
  CE1    CZ    gb_16   
  CE2   HE2    gb_3    
  CE2    CZ    gb_16   
   CZ    OH    gb_13   
   OH   HH1    gb_1    
   OH   HH2    gb_1    
    C     O    gb_5    
    C    +N    gb_10   
 [ exclusions ]
;  ai    aj
   CB   HD1
   CB   HD2
   CB   CE1
   CB   CE2
   CG   HE1
   CG   HE2
   CG    CZ
  CD1   HD2
  CD1   CE2
  CD1    OH
  HD1   CD2
  HD1   HE1
  HD1    CZ
  CD2   CE1
  CD2    OH
  HD2   HE2
  HD2    CZ
  CE1   HE2
  HE1   CE2
  HE1    OH
  HE2    OH
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG   CD1     ga_27   
   CB    CG   CD2     ga_27   
  CD1    CG   CD2     ga_27   
   CG   CD1   HD1     ga_25   
   CG   CD1   CE1     ga_27   
  HD1   CD1   CE1     ga_25   
   CG   CD2   HD2     ga_25   
   CG   CD2   CE2     ga_27   
  HD2   CD2   CE2     ga_25   
  CD1   CE1   HE1     ga_25   
  CD1   CE1    CZ     ga_27   
  HE1   CE1    CZ     ga_25   
  CD2   CE2   HE2     ga_25   
  CD2   CE2    CZ     ga_27   
  HE2   CE2    CZ     ga_25   
  CE1    CZ   CE2     ga_27   
  CE1    CZ    OH     ga_27   
  CE2    CZ    OH     ga_27   
   CZ    OH   HH1     ga_12   
   CZ    OH   HH2     ga_12   
  HH1    OH   HH2     ga_CtrHH   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   CD1   CD2    CB     gi_1    
   CG   CD1   CE1    CZ     gi_1    
   CG   CD2   CE2    CZ     gi_1    
  CD1    CG   CD2   CE2     gi_1    
  CD1    CG   CE1   HD1     gi_1    
  CD1   CE1    CZ   CE2     gi_1    
  CD2    CG   CD1   CE1     gi_1    
  CD2    CG   CE2   HD2     gi_1    
  CD2   CE2    CZ   CE1     gi_1    
  HE1   CD1    CZ   CE1     gi_1    
  HE2   CD2    CZ   CE2     gi_1    
   CZ   CE1   CE2    OH     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG   CD1     gd_40   
  CE1    CZ    OH   HH1     gd_11   

;######################################################
;# Blocks used in Redox mode of Constant-pH MD method #
;#                                                    #
;# Heme charges were obtained froom RESP MC Free      #
;# method check Joao Henriques Master Thesis          #
;#                                                    #

[ HMCO ]
 [ atoms ]
   FE    FE     0.67600     0
   NA    NR    -0.14400     0
   NB    NR    -0.28600     0
   NC    NR    -0.23500     0
   ND    NR    -0.15900     0
  CHA     C     0.01700     1
  HHA    HC     0.10500     1
  C1A     C    -0.13800     2
  C2A     C     0.12700     2
  C3A     C     0.13600     2
  C4A     C    -0.07600     2
  CMA   CH3    -0.03500     3
  CAA   CH2    -0.03000     4
  CHB     C    -0.08800     5
  HHB    HC     0.13400     5
  C1B     C    -0.01100     6
  C2B     C     0.12200     6
  C3B     C     0.07000     6
  C4B     C     0.03400     6
  CMB   CH3    -0.02600     7
  CAB   CH1     0.07300     8
  CBB   CH3     0.01000     8
  CHC     C    -0.15500     9
  HHC    HC     0.13600     9
  C1C     C    -0.02500    10
  C2C     C     0.20500    10
  C3C     C    -0.01400    10
  C4C     C    -0.00600    10
  CMC   CH3    -0.05900    11
  CAC   CH1     0.14800    12
  CBC   CH3     0.00000    12
  CHD     C    -0.11000    13
  HHD    HC     0.13600    13
  C1D     C    -0.08300    14
  C2D     C     0.13100    14
  C3D     C     0.12800    14
  C4D     C    -0.11500    14
  CMD   CH3    -0.02700    15
  CAD   CH2    -0.03200    16
  CBS1  CH2     0.06300    17
  SGS1    S    -0.16000    17
  CBS2  CH2     0.07400    18
  SGS2    S    -0.19500    18
  CB01  CH2     0.00700    19
  CG01    C     0.20900    20
  ND11   NR    -0.31800    20
  HD11    H     0.37000    20
  CD21  CR1    -0.19500    20
  HD21   HC     0.17500    20
  CE11  CR1     0.04000    20
  HE11   HC     0.10900    20
  NE21   NR    -0.05300    20
  CB02  CH2     0.00300    21
  CG02    C     0.20900    22
  ND12   NR    -0.31800    22
  HD12    H     0.37000    22
  CD22  CR1    -0.19500    22
  HD22   HC     0.17500    22
  CE12  CR1     0.04000    22
  HE12   HC     0.10900    22
  NE22   NR    -0.05300    22
 [ bonds ]
   FE    NA    gb_35   
   FE    NB    gb_35   
   FE    NC    gb_35   
   FE    ND    gb_35   
   NA   C1A    gb_14   
   NA   C4A    gb_14   
   NB   C1B    gb_14   
   NB   C4B    gb_14   
   NC   C1C    gb_14   
   NC   C4C    gb_14   
   ND   C1D    gb_14   
   ND   C4D    gb_14   
  CHA   HHA    gb_3    
  CHA   C1A    gb_17   
  CHA   C4D    gb_17   
  C1A   C2A    gb_17   
  C2A   C3A    gb_17   
  C2A   CAA    gb_27   
  C3A   C4A    gb_17   
  C3A   CMA    gb_27   
  C4A   CHB    gb_17   
  CHB   HHB    gb_3    
  CHB   C1B    gb_17   
  C1B   C2B    gb_17   
  C2B   C3B    gb_17   
  C2B   CMB    gb_27   
  C3B   C4B    gb_17   
  C3B   CAB    gb_27   
  C4B   CHC    gb_17   
  CAB   CBB    gb_12   
  CHC   HHC    gb_3    
  CHC   C1C    gb_17   
  C1C   C2C    gb_17   
  C2C   C3C    gb_17   
  C2C   CMC    gb_27   
  C3C   C4C    gb_17   
  C3C   CAC    gb_27   
  C4C   CHD    gb_17   
  CAC   CBC    gb_12   
  CHD   HHD    gb_3    
  CHD   C1D    gb_17   
  C1D   C2D    gb_17   
  C2D   C3D    gb_17   
  C2D   CMD    gb_27   
  C3D   C4D    gb_17   
  C3D   CAD    gb_27
  CAB  SGS1    gb_32   
 CBS1  SGS1    gb_32
  CAC  SGS2    gb_32   
 CBS2  SGS2    gb_32
 CB01  CG01    gb_27   
 CG01  ND11    gb_10    
 CG01  CD21    gb_10   
 ND11  HD11    gb_2    
 ND11  CE11    gb_10   
 CD21  NE21    gb_10   
 CD21  HD21    gb_3
 CE11  NE21    gb_10   
 CE11  HE11    gb_3
   FE  NE21    gb_35    
 CB02  CG02    gb_26   
 CG02  ND12    gb_10   
 CG02  CD22    gb_10   
 ND12  HD12    gb_2    
 ND12  CE12    gb_10   
 CD22  NE22    gb_10   
 CD22  HD22    gb_3
 CE12  NE22    gb_10   
 CE12  HE12    gb_3
   FE  NE22    gb_35    
 [ exclusions ]
;  ai    aj
   FE   CHA
   FE   C2A
   FE   C3A
   FE   CHB
   FE   C2B
   FE   C3B
   FE   CHC
   FE   C2C
   FE   C3C
   FE   CHD
   FE   C2D
   FE   C3D
   NA   HHA
   NA   CMA
   NA   CAA
   NA   HHB
   NA   C1B
   NA   C4B
   NA   C1C
   NA   C4C
   NA   C1D
   NA   C4D
   NB   C1A
   NB   C4A
   NB   HHB
   NB   CMB
   NB   CAB
   NB   HHC
   NB   C1C
   NB   C4C
   NB   C1D
   NB   C4D
   NC   C1A
   NC   C4A
   NC   C1B
   NC   C4B
   NC   HHC
   NC   CMC
   NC   CAC
   NC   HHD
   NC   C1D
   NC   C4D
   ND   HHA
   ND   C1A
   ND   C4A
   ND   C1B
   ND   C4B
   ND   C1C
   ND   C4C
   ND   HHD
   ND   CMD
   ND   CAD
  CHA   C3A
  CHA   C4A
  CHA   CAA
  CHA   C1D
  CHA   C2D
  CHA   CAD
  HHA   C2A
  HHA   C3D
  C1A   CMA
  C1A   CHB
  C1A   C3D
  C2A   CHB
  C3A   HHB
  C3A   C1B
  C4A   CAA
  C4A   C2B
  CMA   CAA
  CMA   CHB
  CHB   C3B
  CHB   C4B
  CHB   CMB
  HHB   C2B
  C1B   CAB
  C1B   CHC
  C2B   CHC
  C3B   HHC
  C3B   C1C
  C4B   CMB
  C4B   C2C
  CMB   CAB
  CAB   CHC
  CHC   C3C
  CHC   C4C
  CHC   CMC
  HHC   C2C
  C1C   CAC
  C1C   CHD
  C2C   CHD
  C3C   HHD
  C3C   C1D
  C4C   CMC
  C4C   C2D
  CMC   CAC
  CAC   CHD
  CHD   C3D
  CHD   C4D
  CHD   CMD
  HHD   C2D
  C1D   CAD
  C4D   CMD
  CMD   CAD
 CB01  HD11
 CB01  CE11
 CB01  NE21
 CB01  HD21
 CG01  HE11
 CD21  HE11
 ND11  HD21
 HD11  CD21
 HD11  NE21
 HD11  HE11
 CB02  HD12
 CB02  CE12
 CB02  NE22
 CB02  HD22
 CG02  HE12
 CD22  HE12
 ND12  HD22
 HD12  CD22
 HD12  NE22
 HD12  HE12
   FE  CG01
   FE  ND11
   FE  HD21
   FE  HE11
   FE  CG02
   FE  ND12
   FE  HD22
   FE  HE12
 [ angles ]
;  ai    aj    ak   gromos type
   NA    FE    NB     ga_2    
   NB    FE    NC     ga_2    
   NC    FE    ND     ga_2    
   NA    FE    ND     ga_2    
   FE    NA   C1A     ga_36   
   FE    NA   C4A     ga_36   
  C1A    NA   C4A     ga_6    
   FE    NB   C1B     ga_36   
   FE    NB   C4B     ga_36   
  C1B    NB   C4B     ga_6    
   FE    NC   C1C     ga_36   
   FE    NC   C4C     ga_36   
  C1C    NC   C4C     ga_6    
   FE    ND   C1D     ga_36   
   FE    ND   C4D     ga_36   
  C1D    ND   C4D     ga_6    
  C1A   CHA   HHA     ga_20   
  C1A   CHA   C4D     ga_37   
  HHA   CHA   C4D     ga_20   
   NA   C1A   CHA     ga_33   
   NA   C1A   C2A     ga_15   
  CHA   C1A   C2A     ga_38   
  C1A   C2A   C3A     ga_7   
  C1A   C2A   CAA     ga_37   
  C3A   C2A   CAA     ga_37   
  C2A   C3A   C4A     ga_7   
  C2A   C3A   CMA     ga_37   
  C4A   C3A   CMA     ga_37   
   NA   C4A   C3A     ga_15   
   NA   C4A   CHB     ga_33   
  C3A   C4A   CHB     ga_38   
  C4A   CHB   HHB     ga_20   
  C4A   CHB   C1B     ga_37   
  HHB   CHB   C1B     ga_20   
   NB   C1B   CHB     ga_33   
   NB   C1B   C2B     ga_15   
  CHB   C1B   C2B     ga_38   
  C1B   C2B   C3B     ga_7   
  C1B   C2B   CMB     ga_37   
  C3B   C2B   CMB     ga_37   
  C2B   C3B   C4B     ga_7   
  C2B   C3B   CAB     ga_37   
  C4B   C3B   CAB     ga_37   
   NB   C4B   C3B     ga_15   
   NB   C4B   CHC     ga_33   
  C3B   C4B   CHC     ga_38   
  C3B   CAB   CBB     ga_37   
  C4B   CHC   HHC     ga_20   
  C4B   CHC   C1C     ga_37   
  HHC   CHC   C1C     ga_20   
   NC   C1C   CHC     ga_33   
   NC   C1C   C2C     ga_15   
  CHC   C1C   C2C     ga_38   
  C1C   C2C   C3C     ga_7    
  C1C   C2C   CMC     ga_37   
  C3C   C2C   CMC     ga_37   
  C2C   C3C   C4C     ga_7   
  C2C   C3C   CAC     ga_37   
  C4C   C3C   CAC     ga_37   
   NC   C4C   C3C     ga_15   
   NC   C4C   CHD     ga_33   
  C3C   C4C   CHD     ga_38   
  C3C   CAC   CBC     ga_37   
  C4C   CHD   HHD     ga_20   
  C4C   CHD   C1D     ga_37   
  HHD   CHD   C1D     ga_20   
   ND   C1D   CHD     ga_33   
   ND   C1D   C2D     ga_15   
  CHD   C1D   C2D     ga_38   
  C1D   C2D   C3D     ga_7    
  C1D   C2D   CMD     ga_37   
  C3D   C2D   CMD     ga_37   
  C2D   C3D   C4D     ga_7    
  C2D   C3D   CAD     ga_37   
  C4D   C3D   CAD     ga_37   
   ND   C4D   CHA     ga_33   
   ND   C4D   C3D     ga_15   
  CHA   C4D   C3D     ga_38   
 CB01  CG01  ND11     ga_37   
 CB01  CG01  CD21     ga_37   
 ND11  CG01  CD21     ga_7    
 CG01  ND11  HD11     ga_36   
 CG01  CD21  HD21     ga_36   
 CG01  ND11  CE11     ga_7    
 HD11  ND11  CE11     ga_36   
 CG01  CD21  NE21     ga_7    
 ND11  CE11  NE21     ga_7    
 CD21  NE21  CE11     ga_7    
 HD21  CD21  NE21     ga_36   
 ND11  CE11  HE11     ga_36
 HE11  CE11  NE21     ga_36   
 CB02  CG02  ND12     ga_37   
 CB02  CG02  CD22     ga_37   
 ND12  CG02  CD22     ga_7    
 CG02  ND12  HD12     ga_36   
 CG02  CD22  HD22     ga_36   
 CG02  ND12  CE12     ga_7    
 HD12  ND12  CE12     ga_36   
 CG02  CD22  NE22     ga_7    
 ND12  CE12  NE22     ga_7    
 CD22  NE22  CE12     ga_7    
 HD22  CD22  NE22     ga_36   
 ND12  CE12  HE12     ga_36
 HE12  CE12  NE22     ga_36   
 NE21    FE    NA     ga_2
 NE21    FE    NB     ga_2
 NE21    FE    NC     ga_2
 NE21    FE    ND     ga_2
 NE22    FE    NA     ga_2
 NE22    FE    NB     ga_2
 NE22    FE    NC     ga_2
 NE22    FE    ND     ga_2
 CD21  NE21    FE     ga_34
 CE11  NE21    FE     ga_34
 CD22  NE22    FE     ga_34
 CE12  NE22    FE     ga_34
  CAB  SGS1  CBS1     ga_4
  C3B   CAB  SGS1     ga_16
  CBB   CAB  SGS1     ga_16
  CAC  SGS2  CBS2     ga_4
  C3C   CAC  SGS2     ga_16
  CBC   CAC  SGS2     ga_16
 [ impropers ]
;  ai    aj    ak    al   gromos type
   FE   C1A   C4A    NA     gi_3    
   FE   C1B   C4B    NB     gi_3    
   FE   C1C   C4C    NC     gi_3    
   FE   C1D   C4D    ND     gi_3    
  CHA    NA   C2A   C1A     gi_1    
  CHB    NA   C3A   C4A     gi_1    
  CHB    NB   C2B   C1B     gi_1    
  CHC    NB   C3B   C4B     gi_1    
  CHC    NC   C2C   C1C     gi_1    
  CHD    NC   C3C   C4C     gi_1    
  CHD    ND   C2D   C1D     gi_1    
  CHA    ND   C3D   C4D     gi_1    
  C2A   C1A   C3A   CAA     gi_1    
  C3A   C2A   C4A   CMA     gi_1    
  C2B   C1B   C3B   CMB     gi_1    
  C3B   C2B   C4B   CAB     gi_1    
  C2C   C1C   C3C   CMC     gi_1    
  C3C   C2C   C4C   CAC     gi_1    
  C2D   C1D   C3D   CMD     gi_1    
  C3D   C2D   C4D   CAD     gi_1    
  CHA   C4D   C1A   HHA     gi_1    
  CHB   C4A   C1B   HHB     gi_1    
  CHC   C4B   C1C   HHC     gi_1    
  CHD   C4C   C1D   HHD     gi_1    
   NA   C1A   C2A   C3A     gi_1    
  C1A   C2A   C3A   C4A     gi_1    
  C2A   C3A   C4A    NA     gi_1    
  C1A    NA   C4A   C3A     gi_1    
  C2A   C1A    NA   C4A     gi_1    
   NB   C1B   C2B   C3B     gi_1    
  C1B   C2B   C3B   C4B     gi_1    
   NB   C4B   C3B   C2B     gi_1    
  C4B    NB   C1B   C2B     gi_1    
  C1B    NB   C4B   C3B     gi_1    
   NC   C1C   C2C   C3C     gi_1    
  C1C   C2C   C3C   C4C     gi_1    
   NC   C4C   C3C   C2C     gi_1    
  C4C    NC   C1C   C2C     gi_1    
  C1C    NC   C4C   C3C     gi_1    
   ND   C1D   C2D   C3D     gi_1    
  C1D   C2D   C3D   C4D     gi_1    
   ND   C4D   C3D   C2D     gi_1    
  C4D    ND   C1D   C2D     gi_1    
  C1D    ND   C4D   C3D     gi_1    
 CG01  ND11  CD21  CB01     gi_1    
 CD21  CG01  ND11  CE11     gi_1    
 ND11  CG01  CD21  NE21     gi_1    
 CG01  ND11  CE11  NE21     gi_1    
 CG01  CD21  NE21  CE11     gi_1    
 CD21  NE21  CE11  ND11     gi_1    
 CD21  CG01  NE21  HD21     gi_1    
 ND11  CG01  CE11  HD11     gi_1    
 CE11  ND11  NE21  HE11     gi_1    
 CG02  ND12  CD22  CB02     gi_1    
 CD22  CG02  ND12  CE12     gi_1    
 ND12  CG02  CD22  NE22     gi_1    
 CG02  ND12  CE12  NE22     gi_1    
 CG02  CD22  NE22  CE12     gi_1    
 CD22  NE22  CE12  ND12     gi_1    
 CD22  CG02  NE22  HD22     gi_1    
 ND12  CG02  CE12  HD12     gi_1    
 CE12  ND12  NE22  HE12     gi_1    
  CAB  SGS1   C3B   CBB     gi_2
  CAC  SGS2   C3C   CBC     gi_2
 NE21    FE  CE11  CD21     gi_3
 NE22    FE  CE12  CD22     gi_3
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   NA   C4A   CHB   C1B     gd_15    
  C4A   CHB   C1B    NB     gd_15    
   NB   C4B   CHC   C1C     gd_15    
  C4B   CHC   C1C    NC     gd_15    
   NC   C4C   CHD   C1D     gd_15    
  C4C   CHD   C1D    ND     gd_15    
   ND   C4D   CHA   C1A     gd_15    
  C4D   CHA   C1A    NA     gd_15    
  C2B   C3B   CAB   CBB     gd_12    
  C2C   C3C   CAC   CBC     gd_12   
 CD21  NE21    FE    NA     gd_38    
 CD22  NE22    FE    NA     gd_38    
  C3B   CAB  SGS1  CBS1     gd_26
  C3C   CAC  SGS2  CBS2     gd_26
  ND    FE    NA   C1A      gd_38
  NA    FE    NB   C1B      gd_38
  NB    FE    NC   C1C      gd_38
  NC    FE    ND   C1D      gd_38

[ HMCR ]
 [ atoms ]
   FE    FE     0.47800     0
   NA    NR    -0.09400     0
   NB    NR    -0.18700     0
   NC    NR    -0.15100     0
   ND    NR    -0.11700     0
  CHA     C     0.03000     1
  HHA    HC     0.09200     1
  C1A     C    -0.17800     2
  C2A     C     0.12000     2
  C3A     C     0.13100     2
  C4A     C    -0.13300     2
  CMA   CH3    -0.07300     3
  CAA   CH2    -0.06800     4
  CHB     C    -0.05600     5
  HHB    HC     0.11700     5
  C1B     C    -0.10900     6
  C2B     C     0.17500     6
  C3B     C    -0.00400     6
  C4B     C    -0.02500     6
  CMB   CH3    -0.07000     7
  CAB   CH1     0.13300     8
  CBB   CH3    -0.02400     8
  CHC     C    -0.12600     9
  HHC    HC     0.13200     9
  C1C     C    -0.14200    10
  C2C     C     0.25300    10
  C3C     C    -0.05100    10
  C4C     C    -0.03700    10
  CMC   CH3    -0.09500    11
  CAC   CH1     0.16400    12
  CBC   CH3    -0.03400    12
  CHD     C    -0.10100    13
  HHD    HC     0.12900    13
  C1D     C    -0.13400    14
  C2D     C     0.13500    14
  C3D     C     0.11700    14
  C4D     C    -0.15400    14
  CMD   CH3    -0.07100    15
  CAD   CH2    -0.07200    16
  CBS1  CH2     0.07100    17
  SGS1    S    -0.23200    17
  CBS2  CH2     0.06200    18
  SGS2    S    -0.23300    18
  CB01  CH2    -0.03500    19
  CG01    C     0.21200    20
  ND11   NR    -0.36300    20
  HD11    H     0.35800    20
  CD21  CR1    -0.20400    20
  HD21   HC     0.17200    20
  CE11  CR1     0.04400    20
  HE11   HC     0.10000    20
  NE21   NR    -0.06700    20
  CB02  CH2    -0.03700    21
  CG02    C     0.21200    22
  ND12   NR    -0.36300    22
  HD12    H     0.35800    22
  CD22  CR1    -0.20400    22
  HD22   HC     0.17200    22
  CE12  CR1     0.04400    22
  HE12   HC     0.10000    22
  NE22   NR    -0.06700    22
 [ bonds ]
   FE    NA    gb_35   
   FE    NB    gb_35   
   FE    NC    gb_35   
   FE    ND    gb_35   
   NA   C1A    gb_14   
   NA   C4A    gb_14   
   NB   C1B    gb_14   
   NB   C4B    gb_14   
   NC   C1C    gb_14   
   NC   C4C    gb_14   
   ND   C1D    gb_14   
   ND   C4D    gb_14   
  CHA   HHA    gb_3    
  CHA   C1A    gb_17   
  CHA   C4D    gb_17   
  C1A   C2A    gb_17   
  C2A   C3A    gb_17   
  C2A   CAA    gb_27   
  C3A   C4A    gb_17   
  C3A   CMA    gb_27   
  C4A   CHB    gb_17   
  CHB   HHB    gb_3    
  CHB   C1B    gb_17   
  C1B   C2B    gb_17   
  C2B   C3B    gb_17   
  C2B   CMB    gb_27   
  C3B   C4B    gb_17   
  C3B   CAB    gb_27   
  C4B   CHC    gb_17   
  CAB   CBB    gb_12   
  CHC   HHC    gb_3    
  CHC   C1C    gb_17   
  C1C   C2C    gb_17   
  C2C   C3C    gb_17   
  C2C   CMC    gb_27   
  C3C   C4C    gb_17   
  C3C   CAC    gb_27   
  C4C   CHD    gb_17   
  CAC   CBC    gb_12   
  CHD   HHD    gb_3    
  CHD   C1D    gb_17   
  C1D   C2D    gb_17   
  C2D   C3D    gb_17   
  C2D   CMD    gb_27   
  C3D   C4D    gb_17   
  C3D   CAD    gb_27
  CAB  SGS1    gb_32   
 CBS1  SGS1    gb_32
  CAC  SGS2    gb_32   
 CBS2  SGS2    gb_32
 CB01  CG01    gb_27   
 CG01  ND11    gb_10    
 CG01  CD21    gb_10   
 ND11  HD11    gb_2    
 ND11  CE11    gb_10   
 CD21  NE21    gb_10   
 CD21  HD21    gb_3
 CE11  NE21    gb_10   
 CE11  HE11    gb_3
   FE  NE21    gb_35    
 CB02  CG02    gb_26   
 CG02  ND12    gb_10   
 CG02  CD22    gb_10   
 ND12  HD12    gb_2    
 ND12  CE12    gb_10   
 CD22  NE22    gb_10   
 CD22  HD22    gb_3
 CE12  NE22    gb_10   
 CE12  HE12    gb_3
   FE  NE22    gb_35    
 [ exclusions ]
;  ai    aj
   FE   CHA
   FE   C2A
   FE   C3A
   FE   CHB
   FE   C2B
   FE   C3B
   FE   CHC
   FE   C2C
   FE   C3C
   FE   CHD
   FE   C2D
   FE   C3D
   NA   HHA
   NA   CMA
   NA   CAA
   NA   HHB
   NA   C1B
   NA   C4B
   NA   C1C
   NA   C4C
   NA   C1D
   NA   C4D
   NB   C1A
   NB   C4A
   NB   HHB
   NB   CMB
   NB   CAB
   NB   HHC
   NB   C1C
   NB   C4C
   NB   C1D
   NB   C4D
   NC   C1A
   NC   C4A
   NC   C1B
   NC   C4B
   NC   HHC
   NC   CMC
   NC   CAC
   NC   HHD
   NC   C1D
   NC   C4D
   ND   HHA
   ND   C1A
   ND   C4A
   ND   C1B
   ND   C4B
   ND   C1C
   ND   C4C
   ND   HHD
   ND   CMD
   ND   CAD
  CHA   C3A
  CHA   C4A
  CHA   CAA
  CHA   C1D
  CHA   C2D
  CHA   CAD
  HHA   C2A
  HHA   C3D
  C1A   CMA
  C1A   CHB
  C1A   C3D
  C2A   CHB
  C3A   HHB
  C3A   C1B
  C4A   CAA
  C4A   C2B
  CMA   CAA
  CMA   CHB
  CHB   C3B
  CHB   C4B
  CHB   CMB
  HHB   C2B
  C1B   CAB
  C1B   CHC
  C2B   CHC
  C3B   HHC
  C3B   C1C
  C4B   CMB
  C4B   C2C
  CMB   CAB
  CAB   CHC
  CHC   C3C
  CHC   C4C
  CHC   CMC
  HHC   C2C
  C1C   CAC
  C1C   CHD
  C2C   CHD
  C3C   HHD
  C3C   C1D
  C4C   CMC
  C4C   C2D
  CMC   CAC
  CAC   CHD
  CHD   C3D
  CHD   C4D
  CHD   CMD
  HHD   C2D
  C1D   CAD
  C4D   CMD
  CMD   CAD
 CB01  HD11
 CB01  CE11
 CB01  NE21
 CB01  HD21
 CG01  HE11
 CD21  HE11
 ND11  HD21
 HD11  CD21
 HD11  NE21
 HD11  HE11
 CB02  HD12
 CB02  CE12
 CB02  NE22
 CB02  HD22
 CG02  HE12
 CD22  HE12
 ND12  HD22
 HD12  CD22
 HD12  NE22
 HD12  HE12
   FE  CG01
   FE  ND11
   FE  HD21
   FE  HE11
   FE  CG02
   FE  ND12
   FE  HD22
   FE  HE12
 [ angles ]
;  ai    aj    ak   gromos type
   NA    FE    NB     ga_2    
   NB    FE    NC     ga_2    
   NC    FE    ND     ga_2    
   NA    FE    ND     ga_2    
   FE    NA   C1A     ga_36   
   FE    NA   C4A     ga_36   
  C1A    NA   C4A     ga_6    
   FE    NB   C1B     ga_36   
   FE    NB   C4B     ga_36   
  C1B    NB   C4B     ga_6    
   FE    NC   C1C     ga_36   
   FE    NC   C4C     ga_36   
  C1C    NC   C4C     ga_6    
   FE    ND   C1D     ga_36   
   FE    ND   C4D     ga_36   
  C1D    ND   C4D     ga_6    
  C1A   CHA   HHA     ga_20   
  C1A   CHA   C4D     ga_37   
  HHA   CHA   C4D     ga_20   
   NA   C1A   CHA     ga_33   
   NA   C1A   C2A     ga_15   
  CHA   C1A   C2A     ga_38   
  C1A   C2A   C3A     ga_7   
  C1A   C2A   CAA     ga_37   
  C3A   C2A   CAA     ga_37   
  C2A   C3A   C4A     ga_7   
  C2A   C3A   CMA     ga_37   
  C4A   C3A   CMA     ga_37   
   NA   C4A   C3A     ga_15   
   NA   C4A   CHB     ga_33   
  C3A   C4A   CHB     ga_38   
  C4A   CHB   HHB     ga_20   
  C4A   CHB   C1B     ga_37   
  HHB   CHB   C1B     ga_20   
   NB   C1B   CHB     ga_33   
   NB   C1B   C2B     ga_15   
  CHB   C1B   C2B     ga_38   
  C1B   C2B   C3B     ga_7   
  C1B   C2B   CMB     ga_37   
  C3B   C2B   CMB     ga_37   
  C2B   C3B   C4B     ga_7   
  C2B   C3B   CAB     ga_37   
  C4B   C3B   CAB     ga_37   
   NB   C4B   C3B     ga_15   
   NB   C4B   CHC     ga_33   
  C3B   C4B   CHC     ga_38   
  C3B   CAB   CBB     ga_37   
  C4B   CHC   HHC     ga_20   
  C4B   CHC   C1C     ga_37   
  HHC   CHC   C1C     ga_20   
   NC   C1C   CHC     ga_33   
   NC   C1C   C2C     ga_15   
  CHC   C1C   C2C     ga_38   
  C1C   C2C   C3C     ga_7    
  C1C   C2C   CMC     ga_37   
  C3C   C2C   CMC     ga_37   
  C2C   C3C   C4C     ga_7   
  C2C   C3C   CAC     ga_37   
  C4C   C3C   CAC     ga_37   
   NC   C4C   C3C     ga_15   
   NC   C4C   CHD     ga_33   
  C3C   C4C   CHD     ga_38   
  C3C   CAC   CBC     ga_37   
  C4C   CHD   HHD     ga_20   
  C4C   CHD   C1D     ga_37   
  HHD   CHD   C1D     ga_20   
   ND   C1D   CHD     ga_33   
   ND   C1D   C2D     ga_15   
  CHD   C1D   C2D     ga_38   
  C1D   C2D   C3D     ga_7    
  C1D   C2D   CMD     ga_37   
  C3D   C2D   CMD     ga_37   
  C2D   C3D   C4D     ga_7    
  C2D   C3D   CAD     ga_37   
  C4D   C3D   CAD     ga_37   
   ND   C4D   CHA     ga_33   
   ND   C4D   C3D     ga_15   
  CHA   C4D   C3D     ga_38   
 CB01  CG01  ND11     ga_37   
 CB01  CG01  CD21     ga_37   
 ND11  CG01  CD21     ga_7    
 CG01  ND11  HD11     ga_36   
 CG01  CD21  HD21     ga_36   
 CG01  ND11  CE11     ga_7    
 HD11  ND11  CE11     ga_36   
 CG01  CD21  NE21     ga_7    
 ND11  CE11  NE21     ga_7    
 CD21  NE21  CE11     ga_7    
 HD21  CD21  NE21     ga_36   
 ND11  CE11  HE11     ga_36
 HE11  CE11  NE21     ga_36   
 CB02  CG02  ND12     ga_37   
 CB02  CG02  CD22     ga_37   
 ND12  CG02  CD22     ga_7    
 CG02  ND12  HD12     ga_36   
 CG02  CD22  HD22     ga_36   
 CG02  ND12  CE12     ga_7    
 HD12  ND12  CE12     ga_36   
 CG02  CD22  NE22     ga_7    
 ND12  CE12  NE22     ga_7    
 CD22  NE22  CE12     ga_7    
 HD22  CD22  NE22     ga_36   
 ND12  CE12  HE12     ga_36
 HE12  CE12  NE22     ga_36   
 NE21    FE    NA     ga_2
 NE21    FE    NB     ga_2
 NE21    FE    NC     ga_2
 NE21    FE    ND     ga_2
 NE22    FE    NA     ga_2
 NE22    FE    NB     ga_2
 NE22    FE    NC     ga_2
 NE22    FE    ND     ga_2
 CD21  NE21    FE     ga_34
 CE11  NE21    FE     ga_34
 CD22  NE22    FE     ga_34
 CE12  NE22    FE     ga_34
  CAB  SGS1  CBS1     ga_4
  C3B   CAB  SGS1     ga_16
  CBB   CAB  SGS1     ga_16
  CAC  SGS2  CBS2     ga_4
  C3C   CAC  SGS2     ga_16
  CBC   CAC  SGS2     ga_16
 [ impropers ]
;  ai    aj    ak    al   gromos type
   FE   C1A   C4A    NA     gi_3    
   FE   C1B   C4B    NB     gi_3    
   FE   C1C   C4C    NC     gi_3    
   FE   C1D   C4D    ND     gi_3    
  CHA    NA   C2A   C1A     gi_1    
  CHB    NA   C3A   C4A     gi_1    
  CHB    NB   C2B   C1B     gi_1    
  CHC    NB   C3B   C4B     gi_1    
  CHC    NC   C2C   C1C     gi_1    
  CHD    NC   C3C   C4C     gi_1    
  CHD    ND   C2D   C1D     gi_1    
  CHA    ND   C3D   C4D     gi_1    
  C2A   C1A   C3A   CAA     gi_1    
  C3A   C2A   C4A   CMA     gi_1    
  C2B   C1B   C3B   CMB     gi_1    
  C3B   C2B   C4B   CAB     gi_1    
  C2C   C1C   C3C   CMC     gi_1    
  C3C   C2C   C4C   CAC     gi_1    
  C2D   C1D   C3D   CMD     gi_1    
  C3D   C2D   C4D   CAD     gi_1    
  CHA   C4D   C1A   HHA     gi_1    
  CHB   C4A   C1B   HHB     gi_1    
  CHC   C4B   C1C   HHC     gi_1    
  CHD   C4C   C1D   HHD     gi_1    
   NA   C1A   C2A   C3A     gi_1    
  C1A   C2A   C3A   C4A     gi_1    
  C2A   C3A   C4A    NA     gi_1    
  C1A    NA   C4A   C3A     gi_1    
  C2A   C1A    NA   C4A     gi_1    
   NB   C1B   C2B   C3B     gi_1    
  C1B   C2B   C3B   C4B     gi_1    
   NB   C4B   C3B   C2B     gi_1    
  C4B    NB   C1B   C2B     gi_1    
  C1B    NB   C4B   C3B     gi_1    
   NC   C1C   C2C   C3C     gi_1    
  C1C   C2C   C3C   C4C     gi_1    
   NC   C4C   C3C   C2C     gi_1    
  C4C    NC   C1C   C2C     gi_1    
  C1C    NC   C4C   C3C     gi_1    
   ND   C1D   C2D   C3D     gi_1    
  C1D   C2D   C3D   C4D     gi_1    
   ND   C4D   C3D   C2D     gi_1    
  C4D    ND   C1D   C2D     gi_1    
  C1D    ND   C4D   C3D     gi_1    
 CG01  ND11  CD21  CB01     gi_1    
 CD21  CG01  ND11  CE11     gi_1    
 ND11  CG01  CD21  NE21     gi_1    
 CG01  ND11  CE11  NE21     gi_1    
 CG01  CD21  NE21  CE11     gi_1    
 CD21  NE21  CE11  ND11     gi_1    
 CD21  CG01  NE21  HD21     gi_1    
 ND11  CG01  CE11  HD11     gi_1    
 CE11  ND11  NE21  HE11     gi_1    
 CG02  ND12  CD22  CB02     gi_1    
 CD22  CG02  ND12  CE12     gi_1    
 ND12  CG02  CD22  NE22     gi_1    
 CG02  ND12  CE12  NE22     gi_1    
 CG02  CD22  NE22  CE12     gi_1    
 CD22  NE22  CE12  ND12     gi_1    
 CD22  CG02  NE22  HD22     gi_1    
 ND12  CG02  CE12  HD12     gi_1    
 CE12  ND12  NE22  HE12     gi_1    
  CAB  SGS1   C3B   CBB     gi_2
  CAC  SGS2   C3C   CBC     gi_2
 NE21    FE  CE11  CD21     gi_3
 NE22    FE  CE12  CD22     gi_3
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   NA   C4A   CHB   C1B     gd_15    
  C4A   CHB   C1B    NB     gd_15    
   NB   C4B   CHC   C1C     gd_15    
  C4B   CHC   C1C    NC     gd_15    
   NC   C4C   CHD   C1D     gd_15    
  C4C   CHD   C1D    ND     gd_15    
   ND   C4D   CHA   C1A     gd_15    
  C4D   CHA   C1A    NA     gd_15    
  C2B   C3B   CAB   CBB     gd_12    
  C2C   C3C   CAC   CBC     gd_12   
 CD21  NE21    FE    NA     gd_38    
 CD22  NE22    FE    NA     gd_38    
  C3B   CAB  SGS1  CBS1     gd_26
  C3C   CAC  SGS2  CBS2     gd_26
  ND    FE    NA   C1A      gd_38
  NA    FE    NB   C1B      gd_38
  NB    FE    NC   C1C      gd_38
  NC    FE    ND   C1D      gd_38

[ HSX ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
    C     C       0.450     2
    O     O      -0.450     2
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA     C     ga_13   
   CA     C    +N     ga_19   
   CA     C     O     ga_30   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   

[ CYX ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
    C     C       0.450     2
    O     O      -0.450     2
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA     C     ga_13   
   CA     C    +N     ga_19   
   CA     C     O     ga_30   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   

[ PA0 ]
 [ atoms ]
  CBA   CH2     0.00000     0
  CGA     C     0.33000     1
  O1A    OA    -0.28800     1
  O2A     O    -0.45000     1
 H1A1     H     0.40800     1
 H2A1     H     0.00000     1
 H1A2     H     0.00000     1
 H2A2     H     0.00000     1
 [ bonds ]
  CBA   CGA    gb_27   
  CGA   O1A    gb_13    
  CGA   O2A    gb_5    
  O1A  H1A1    gb_1    
  O1A  H1A2    gb_1    
  O2A  H2A1    gb_1    
  O2A  H2A2    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
  CBA   CGA   O1A     ga_19   
  CBA   CGA   O2A     ga_30   
  O1A   CGA   O2A     ga_33   
  CGA   O1A  H1A1     ga_12   
  CGA   O1A  H1A2     ga_12   
  CGA   O2A  H2A1     ga_12   
  CGA   O2A  H2A2     ga_12   
 H1A1   O1A  H1A2     ga_CtrHH
 H2A1   O2A  H2A2     ga_CtrHH
 [ impropers ]
  CBA   O1A   O2A   CGA     gi_1    
  O1A   CGA  H1A1  H1A2     gi_1   
  O2A   CGA  H2A1  H2A2     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  CBA   CGA   O1A  H1A1     gd_CTrCCOH    
  CBA   CGA   O2A  H2A1     gd_CTrCCOH    

[ PA1]
 [ atoms ]
  CBA   CH2     0.00000     0
  CGA     C     0.33000     1
  O1A    OA    -0.28800     1
  O2A     O    -0.45000     1
 H1A1     H     0.00000     1
 H2A1     H     0.00000     1
 H1A2     H     0.40800     1
 H2A2     H     0.00000     1
 [ bonds ]
  CBA   CGA    gb_27   
  CGA   O1A    gb_13    
  CGA   O2A    gb_5    
  O1A  H1A1    gb_1    
  O1A  H1A2    gb_1    
  O2A  H2A1    gb_1    
  O2A  H2A2    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
  CBA   CGA   O1A     ga_19   
  CBA   CGA   O2A     ga_30   
  O1A   CGA   O2A     ga_33   
  CGA   O1A  H1A1     ga_12   
  CGA   O1A  H1A2     ga_12   
  CGA   O2A  H2A1     ga_12   
  CGA   O2A  H2A2     ga_12   
 H1A1   O1A  H1A2     ga_CtrHH
 H2A1   O2A  H2A2     ga_CtrHH
 [ impropers ]
  CBA   O1A   O2A   CGA     gi_1    
  O1A   CGA  H1A1  H1A2     gi_1   
  O2A   CGA  H2A1  H2A2     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  CBA   CGA   O1A  H1A1     gd_CTrCCOH    
  CBA   CGA   O2A  H2A1     gd_CTrCCOH    

[ PA2 ]
 [ atoms ]
  CBA   CH2     0.00000     0
  CGA     C     0.33000     1
  O1A     O    -0.45000     1
  O2A    OA    -0.28800     1
 H1A1     H     0.00000     1
 H2A1     H     0.40800     1
 H1A2     H     0.00000     1
 H2A2     H     0.00000     1
 [ bonds ]
  CBA   CGA    gb_27   
  CGA   O1A    gb_5    
  CGA   O2A    gb_13    
  O1A  H1A1    gb_1    
  O1A  H1A2    gb_1    
  O2A  H2A1    gb_1    
  O2A  H2A2    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
  CBA   CGA   O1A     ga_30   
  CBA   CGA   O2A     ga_19   
  O1A   CGA   O2A     ga_33   
  CGA   O1A  H1A1     ga_12   
  CGA   O1A  H1A2     ga_12   
  CGA   O2A  H2A1     ga_12   
  CGA   O2A  H2A2     ga_12   
 H1A1   O1A  H1A2     ga_CtrHH
 H2A1   O2A  H2A2     ga_CtrHH
 [ impropers ]
  CBA   O1A   O2A   CGA     gi_1    
  O1A   CGA  H1A1  H1A2     gi_1   
  O2A   CGA  H2A1  H2A2     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  CBA   CGA   O1A  H1A1     gd_CTrCCOH    
  CBA   CGA   O2A  H2A1     gd_CTrCCOH    

[ PA3 ]
 [ atoms ]
  CBA   CH2     0.00000     0
  CGA     C     0.33000     1
  O1A     O    -0.45000     1
  O2A    OA    -0.28800     1
 H1A1     H     0.00000     1
 H2A1     H     0.00000     1
 H1A2     H     0.00000     1
 H2A2     H     0.40800     1
 [ bonds ]
  CBA   CGA    gb_27   
  CGA   O1A    gb_5    
  CGA   O2A    gb_13    
  O1A  H1A1    gb_1    
  O1A  H1A2    gb_1    
  O2A  H2A1    gb_1    
  O2A  H2A2    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
  CBA   CGA   O1A     ga_30   
  CBA   CGA   O2A     ga_19   
  O1A   CGA   O2A     ga_33   
  CGA   O1A  H1A1     ga_12   
  CGA   O1A  H1A2     ga_12   
  CGA   O2A  H2A1     ga_12   
  CGA   O2A  H2A2     ga_12   
 H1A1   O1A  H1A2     ga_CtrHH
 H2A1   O2A  H2A2     ga_CtrHH
 [ impropers ]
  CBA   O1A   O2A   CGA     gi_1    
  O1A   CGA  H1A1  H1A2     gi_1   
  O2A   CGA  H2A1  H2A2     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  CBA   CGA   O1A  H1A1     gd_CTrCCOH    
  CBA   CGA   O2A  H2A1     gd_CTrCCOH    

[ PA4 ]
 [ atoms ]
  CBA   CH2     0.00000     0
  CGA     C     0.27000     1
  O1A    OM    -0.63500     1
  O2A    OM    -0.63500     1
 H1A1     H     0.00000     1
 H2A1     H     0.00000     1
 H1A2     H     0.00000     1
 H2A2     H     0.00000     1
 [ bonds ]
  CBA   CGA    gb_27   
  CGA   O1A    gb_6    
  CGA   O2A    gb_6    
  O1A  H1A1    gb_1    
  O1A  H1A2    gb_1    
  O2A  H2A1    gb_1    
  O2A  H2A2    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
  CBA   CGA   O1A     ga_22   
  CBA   CGA   O2A     ga_22   
  O1A   CGA   O2A     ga_38   
  CGA   O1A  H1A1     ga_12   
  CGA   O1A  H1A2     ga_12   
  CGA   O2A  H2A1     ga_12   
  CGA   O2A  H2A2     ga_12   
 H1A1   O1A  H1A2     ga_CtrHH
 H2A1   O2A  H2A2     ga_CtrHH
 [ impropers ]
  CBA   O1A   O2A   CGA     gi_1    
  O1A   CGA  H1A1  H1A2     gi_1   
  O2A   CGA  H2A1  H2A2     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  CBA   CGA   O1A  H1A1     gd_CTrCCOH    
  CBA   CGA   O2A  H2A1     gd_CTrCCOH    

[ PD0 ]
 [ atoms ]
  CBD   CH2     0.00000     0
  CGD     C     0.33000     1
  O1D    OA    -0.28800     1
  O2D     O    -0.45000     1
 H1D1     H     0.40800     1
 H2D1     H     0.00000     1
 H1D2     H     0.00000     1
 H2D2     H     0.00000     1
 [ bonds ]
  CBD   CGD    gb_27   
  CGD   O1D    gb_13    
  CGD   O2D    gb_5    
  O1D  H1D1    gb_1    
  O1D  H1D2    gb_1    
  O2D  H2D1    gb_1    
  O2D  H2D2    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
  CBD   CGD   O1D     ga_19   
  CBD   CGD   O2D     ga_30   
  O1D   CGD   O2D     ga_33   
  CGD   O1D  H1D1     ga_12   
  CGD   O1D  H1D2     ga_12   
  CGD   O2D  H2D1     ga_12   
  CGD   O2D  H2D2     ga_12   
 H1D1   O1D  H1D2     ga_CtrHH
 H2D1   O2D  H2D2     ga_CtrHH
 [ impropers ]
  CBD   O1D   O2D   CGD     gi_1    
  O1D   CGD  H1D1  H1D2     gi_1   
  O2D   CGD  H2D1  H2D2     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  CBD   CGD   O1D  H1D1     gd_CTrCCOH    
  CBD   CGD   O2D  H2D1     gd_CTrCCOH    

[ PD1 ]
 [ atoms ]
  CBD   CH2     0.00000     0
  CGD     C     0.33000     1
  O1D    OA    -0.28800     1
  O2D     O    -0.45000     1
 H1D1     H     0.00000     1
 H2D1     H     0.00000     1
 H1D2     H     0.40800     1
 H2D2     H     0.00000     1
 [ bonds ]
  CBD   CGD    gb_27   
  CGD   O1D    gb_13    
  CGD   O2D    gb_5    
  O1D  H1D1    gb_1    
  O1D  H1D2    gb_1    
  O2D  H2D1    gb_1    
  O2D  H2D2    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
  CBD   CGD   O1D     ga_19   
  CBD   CGD   O2D     ga_30   
  O1D   CGD   O2D     ga_33   
  CGD   O1D  H1D1     ga_12   
  CGD   O1D  H1D2     ga_12   
  CGD   O2D  H2D1     ga_12   
  CGD   O2D  H2D2     ga_12   
 H1D1   O1D  H1D2     ga_CtrHH
 H2D1   O2D  H2D2     ga_CtrHH
 [ impropers ]
  CBD   O1D   O2D   CGD     gi_1    
  O1D   CGD  H1D1  H1D2     gi_1   
  O2D   CGD  H2D1  H2D2     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  CBD   CGD   O1D  H1D1     gd_CTrCCOH    
  CBD   CGD   O2D  H2D1     gd_CTrCCOH    

[ PD2 ]
 [ atoms ]
  CBD   CH2     0.00000     0
  CGD     C     0.33000     1
  O1D     O    -0.45000     1
  O2D    OA    -0.28800     1
 H1D1     H     0.00000     1
 H2D1     H     0.40800     1
 H1D2     H     0.00000     1
 H2D2     H     0.00000     1
 [ bonds ]
  CBD   CGD    gb_27   
  CGD   O1D    gb_5    
  CGD   O2D    gb_13    
  O1D  H1D1    gb_1    
  O1D  H1D2    gb_1    
  O2D  H2D1    gb_1    
  O2D  H2D2    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
  CBD   CGD   O1D     ga_30   
  CBD   CGD   O2D     ga_19   
  O1D   CGD   O2D     ga_33   
  CGD   O1D  H1D1     ga_12   
  CGD   O1D  H1D2     ga_12   
  CGD   O2D  H2D1     ga_12   
  CGD   O2D  H2D2     ga_12   
 H1D1   O1D  H1D2     ga_CtrHH
 H2D1   O2D  H2D2     ga_CtrHH
 [ impropers ]
  CBD   O1D   O2D   CGD     gi_1    
  O1D   CGD  H1D1  H1D2     gi_1   
  O2D   CGD  H2D1  H2D2     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  CBD   CGD   O1D  H1D1     gd_CTrCCOH    
  CBD   CGD   O2D  H2D1     gd_CTrCCOH    

[ PD3 ]
 [ atoms ]
  CBD   CH2     0.00000     0
  CGD     C     0.33000     1
  O1D     O    -0.45000     1
  O2D    OA    -0.28800     1
 H1D1     H     0.00000     1
 H2D1     H     0.00000     1
 H1D2     H     0.00000     1
 H2D2     H     0.40800     1
 [ bonds ]
  CBD   CGD    gb_27   
  CGD   O1D    gb_5    
  CGD   O2D    gb_13    
  O1D  H1D1    gb_1    
  O1D  H1D2    gb_1    
  O2D  H2D1    gb_1    
  O2D  H2D2    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
  CBD   CGD   O1D     ga_30   
  CBD   CGD   O2D     ga_19   
  O1D   CGD   O2D     ga_33   
  CGD   O1D  H1D1     ga_12   
  CGD   O1D  H1D2     ga_12   
  CGD   O2D  H2D1     ga_12   
  CGD   O2D  H2D2     ga_12   
 H1D1   O1D  H1D2     ga_CtrHH
 H2D1   O2D  H2D2     ga_CtrHH
 [ impropers ]
  CBD   O1D   O2D   CGD     gi_1    
  O1D   CGD  H1D1  H1D2     gi_1   
  O2D   CGD  H2D1  H2D2     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  CBD   CGD   O1D  H1D1     gd_CTrCCOH    
  CBD   CGD   O2D  H2D1     gd_CTrCCOH    

[ PD4 ]
 [ atoms ]
  CBD   CH2     0.00000     0
  CGD     C     0.27000     1
  O1D    OM    -0.63500     1
  O2D    OM    -0.63500     1
 H1D1     H     0.00000     1
 H2D1     H     0.00000     1
 H1D2     H     0.00000     1
 H2D2     H     0.00000     1
 [ bonds ]
  CBD   CGD    gb_27   
  CGD   O1D    gb_6    
  CGD   O2D    gb_6    
  O1D  H1D1    gb_1    
  O1D  H1D2    gb_1    
  O2D  H2D1    gb_1    
  O2D  H2D2    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
  CBD   CGD   O1D     ga_22   
  CBD   CGD   O2D     ga_22   
  O1D   CGD   O2D     ga_38   
  CGD   O1D  H1D1     ga_12   
  CGD   O1D  H1D2     ga_12   
  CGD   O2D  H2D1     ga_12   
  CGD   O2D  H2D2     ga_12   
 H1D1   O1D  H1D2     ga_CtrHH
 H2D1   O2D  H2D2     ga_CtrHH
 [ impropers ]
  CBD   O1D   O2D   CGD     gi_1    
  O1D   CGD  H1D1  H1D2     gi_1   
  O2D   CGD  H2D1  H2D2     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  CBD   CGD   O1D  H1D1     gd_CTrCCOH    
  CBD   CGD   O2D  H2D1     gd_CTrCCOH    

;#######################################################
; Blocks used for Peptide Dendrimer building         ###

[ DAP ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   NG     N    -0.31000     2
   HG     H     0.31000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    NG    gb_21
   NG    HG    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    NG     ga_15   
;   -C    NG    HG     ga_32   
;   -C    NG    CB     ga_31   
   CB    NG    HG     ga_11   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
;   NG    -C    CB    HG     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    NG     gd_34   
   CA    CB    NG    HG     gd_29   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
;  -CA    -C    NG    CB     gd_14   
;   -C    NG    CB    CA     gd_39   

[ AMB ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH2     0.00000     1
   CB     C     0.00000     1
  CG1     C    -0.14000     2
  HG1    HC     0.14000     2
  CG2     C    -0.14000     3
  HG2    HC     0.14000     3
  CD1     C    -0.14000     4
  HD1    HC     0.14000     4
  CD2     C    -0.14000     5
  HD2    HC     0.14000     5
   CE     C     0.00000     6
    C     C       0.450     7
    O     O      -0.450     7
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CB   CG1    gb_16   
   CB   CG2    gb_16   
  CG1   HG1    gb_3    
  CG1   CD1    gb_16   
  CG2   HG2    gb_3    
  CG2   CD2    gb_16   
  CD1   HD1    gb_3    
  CD1    CE    gb_16   
  CD2   HD2    gb_3    
  CD2    CE    gb_16   
   CE     C    gb_27    
    C     O    gb_5    
    C    +N    gb_10   
 [ exclusions ]
;  ai    aj
   CA   HG1
   CA   HG2
   CA   CD1
   CA   CD2
   CB   HD1
   CB   HD2
   CB    CE
  CG1   HG2
  CG1   CD2
  CG1     C
  HG1   CG2
  HG1   HD1
  HG1    CE
  CG2   CD1
  CG2     C
  HG2   HD2
  HG2    CE
  CD1   HD2
  HD1   CD2
  HD1     C
  HD2     C
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
   CA    CB   CG1     ga_27   
   CA    CB   CG2     ga_27   
  CG1    CB   CG2     ga_27   
   CB   CG1   HG1     ga_25   
   CB   CG1   CD1     ga_27   
  HG1   CG1   CD1     ga_25   
   CB   CG2   HG2     ga_25   
   CB   CG2   CD2     ga_27   
  HG2   CG2   CD2     ga_25   
  CG1   CD1   HD1     ga_25   
  CG1   CD1    CE     ga_27   
  HD1   CD1    CE     ga_25   
  CG2   CD2   HD2     ga_25   
  CG2   CD2    CE     ga_27   
  HD2   CD2    CE     ga_25   
  CD1    CE   CD2     ga_27   
  CD1    CE     C     ga_27   
  CD2    CE     C     ga_27   
   CE     C     O     ga_30   
   CE     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CB   CG1   CG2    CA     gi_1    
   CB   CG1   CD1    CE     gi_1    
   CB   CG2   CD2    CE     gi_1    
  CG1    CB   CG2   CD2     gi_1    
  CG1    CB   CD1   HG1     gi_1    
  CG1   CD1    CE   CD2     gi_1    
  CG2    CB   CG1   CD1     gi_1    
  CG2    CB   CD2   HG2     gi_1    
  CG2   CD2    CE   CD1     gi_1    
  HD1   CG1    CE   CD1     gi_1    
  HD2   CG2    CE   CD2     gi_1    
   CE   CD1   CD2     C     gi_1    
    C    CE    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
  CD1    CE     C     O     gd_10
    N    CA    CB   CG1     gd_40

[ LYR ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     2
   CD   CH2     0.00000     2
   CE   CH2     0.00000     3
   NZ     N    -0.31000     3
   HZ     H     0.31000     3
    C     C       0.450     4
    O     O      -0.450     4
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    CE    gb_27   
   CE    NZ    gb_21   
   NZ    HZ    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    CE     ga_15   
   CD    CE    NZ     ga_13
   CE    NZ    HZ     ga_18
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    CE     gd_34   
   CG    CD    CE    NZ     gd_34   
   CD    CE    NZ    HZ     gd_29

[ ORN ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     2
   CD   CH2     0.00000     3
   NE     N    -0.31000     3
   HE     H     0.31000     3
    C     C       0.450     4
    O     O      -0.450     4
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    NE    gb_21   
   NE    HE    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    NE     ga_13   
   CD    NE    HE     ga_18
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    NE     gd_34
   CG    CD    NE    HE     gd_29

[ DAB ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     2
   ND     N    -0.31000     2
   HD     H     0.31000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    ND    gb_21   
   ND    HD    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13 
   CA    CB    CG     ga_15   
   CB    CG    ND     ga_13   
   CG    ND    HD     ga_18
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG    ND     gd_34   
   CB    CG    ND    HD     gd_29   

; # GLU with the delta carboxylic in the peptidic bond.
; # Used in glutathione

[ GD0 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD     C     0.33000     2
  OE1    OA    -0.28800     2
  OE2     O    -0.45000     2
 HE11     H     0.40800     2
 HE21     H     0.00000     2
 HE12     H     0.00000     2
 HE22     H     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CB    CG    gb_27   
   CG     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
   CA    CD    gb_27   
   CD   OE1    gb_13    
   CD   OE2    gb_5    
  OE1  HE11    gb_1    
  OE1  HE12    gb_1    
  OE2  HE21    gb_1    
  OE2  HE22    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA    CD     ga_13   
   CG     C    +N     ga_19   
   CG     C     O     ga_30   
    O     C    +N     ga_33   
    N    CA    CB     ga_13   
   CD    CA    CB     ga_13   
   CA    CB    CG     ga_15   
   CB    CG     C     ga_15   
   CA    CD   OE1     ga_19   
   CA    CD   OE2     ga_30   
  OE1    CD   OE2     ga_33   
   CD   OE1  HE11     ga_12   
   CD   OE1  HE12     ga_12   
   CD   OE2  HE21     ga_12   
   CD   OE2  HE22     ga_12   
 HE11   OE1  HE12     ga_CtrHH
 HE21   OE2  HE22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CG    +N     O     gi_1    
   CA     N    CD    CB     gi_2    
   CD   OE1   OE2    CA     gi_1    
  OE1    CD  HE11  HE12     gi_1    
  OE2    CD  HE21  HE22     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA    CD     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA    CD     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CB    CG     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CB    CG     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CG     C    +N   +CA     gd_14    
    N    CA    CB    CG     gd_34   
   CA    CB    CG     C     gd_34   
   CB    CG     C     O     gd_40   
    N    CA    CD   OE1     gd_40   
   CA    CD   OE1  HE11     gd_CTrCCOH    
   CA    CD   OE2  HE21     gd_CTrCCOH    

[ GD1 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD     C     0.33000     2
  OE1     O    -0.45000     2
  OE2    OA    -0.28800     2
 HE11     H     0.00000     2
 HE21     H     0.40800     2
 HE12     H     0.00000     2
 HE22     H     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CB    CG    gb_27   
   CG     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
   CA    CD    gb_27   
   CD   OE1    gb_5    
   CD   OE2    gb_13    
  OE1  HE11    gb_1    
  OE1  HE12    gb_1    
  OE2  HE21    gb_1    
  OE2  HE22    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA    CD     ga_13   
   CG     C    +N     ga_19   
   CG     C     O     ga_30   
    O     C    +N     ga_33   
    N    CA    CB     ga_13   
   CD    CA    CB     ga_13   
   CA    CB    CG     ga_15   
   CB    CG     C     ga_15   
   CA    CD   OE1     ga_30   
   CA    CD   OE2     ga_19   
  OE1    CD   OE2     ga_33   
   CD   OE1  HE11     ga_12   
   CD   OE1  HE12     ga_12   
   CD   OE2  HE21     ga_12   
   CD   OE2  HE22     ga_12   
 HE11   OE1  HE12     ga_CtrHH
 HE21   OE2  HE22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CG    +N     O     gi_1    
   CA     N    CD    CB     gi_2    
   CD   OE1   OE2    CA     gi_1    
  OE1    CD  HE11  HE12     gi_1    
  OE2    CD  HE21  HE22     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA    CD     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA    CD     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CB    CG     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CB    CG     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CG     C    +N   +CA     gd_14    
    N    CA    CB    CG     gd_34   
   CA    CB    CG     C     gd_34   
   CB    CG     C     O     gd_40   
    N    CA    CD   OE1     gd_40   
   CA    CD   OE1  HE11     gd_CTrCCOH    
   CA    CD   OE2  HE21     gd_CTrCCOH    

[ GD2 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD     C     0.33000     2
  OE1    OA    -0.28800     2
  OE2     O    -0.45000     2
 HE11     H     0.00000     2
 HE21     H     0.00000     2
 HE12     H     0.40800     2
 HE22     H     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CB    CG    gb_27   
   CG     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
   CA    CD    gb_27   
   CD   OE1    gb_13    
   CD   OE2    gb_5    
  OE1  HE11    gb_1    
  OE1  HE12    gb_1    
  OE2  HE21    gb_1    
  OE2  HE22    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA    CD     ga_13   
   CG     C    +N     ga_19   
   CG     C     O     ga_30   
    O     C    +N     ga_33   
    N    CA    CB     ga_13   
   CD    CA    CB     ga_13   
   CA    CB    CG     ga_15   
   CB    CG     C     ga_15   
   CA    CD   OE1     ga_19   
   CA    CD   OE2     ga_30   
  OE1    CD   OE2     ga_33   
   CD   OE1  HE11     ga_12   
   CD   OE1  HE12     ga_12   
   CD   OE2  HE21     ga_12   
   CD   OE2  HE22     ga_12   
 HE11   OE1  HE12     ga_CtrHH
 HE21   OE2  HE22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CG    +N     O     gi_1    
   CA     N    CD    CB     gi_2    
   CD   OE1   OE2    CA     gi_1    
  OE1    CD  HE11  HE12     gi_1    
  OE2    CD  HE21  HE22     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA    CD     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA    CD     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CB    CG     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CB    CG     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CG     C    +N   +CA     gd_14    
    N    CA    CB    CG     gd_34   
   CA    CB    CG     C     gd_34   
   CB    CG     C     O     gd_40   
    N    CA    CD   OE1     gd_40   
   CA    CD   OE1  HE11     gd_CTrCCOH    
   CA    CD   OE2  HE21     gd_CTrCCOH    

[ GD3 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD     C     0.33000     2
  OE1     O    -0.45000     2
  OE2    OA    -0.28800     2
 HE11     H     0.00000     2
 HE21     H     0.00000     2
 HE12     H     0.00000     2
 HE22     H     0.40800     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CB    CG    gb_27   
   CG     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
   CA    CD    gb_27   
   CD   OE1    gb_5    
   CD   OE2    gb_13    
  OE1  HE11    gb_1    
  OE1  HE12    gb_1    
  OE2  HE21    gb_1    
  OE2  HE22    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA    CD     ga_13   
   CG     C    +N     ga_19   
   CG     C     O     ga_30   
    O     C    +N     ga_33   
    N    CA    CB     ga_13   
   CD    CA    CB     ga_13   
   CA    CB    CG     ga_15   
   CB    CG     C     ga_15   
   CA    CD   OE1     ga_30   
   CA    CD   OE2     ga_19   
  OE1    CD   OE2     ga_33   
   CD   OE1  HE11     ga_12   
   CD   OE1  HE12     ga_12   
   CD   OE2  HE21     ga_12   
   CD   OE2  HE22     ga_12   
 HE11   OE1  HE12     ga_CtrHH
 HE21   OE2  HE22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CG    +N     O     gi_1    
   CA     N    CD    CB     gi_2    
   CD   OE1   OE2    CA     gi_1    
  OE1    CD  HE11  HE12     gi_1    
  OE2    CD  HE21  HE22     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA    CD     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA    CD     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CB    CG     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CB    CG     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CG     C    +N   +CA     gd_14    
    N    CA    CB    CG     gd_34   
   CA    CB    CG     C     gd_34   
   CB    CG     C     O     gd_40   
    N    CA    CD   OE1     gd_40   
   CA    CD   OE1  HE11     gd_CTrCCOH    
   CA    CD   OE2  HE21     gd_CTrCCOH    

[ GD4 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD     C     0.27000     2
  OE1    OM    -0.63500     2
  OE2    OM    -0.63500     2
 HE11     H     0.00000     2
 HE21     H     0.00000     2
 HE12     H     0.00000     2
 HE22     H     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CB    CG    gb_27   
   CG     C    gb_27   
    C     O    gb_5    
    C    +N    gb_10    
   CA    CD    gb_27   
   CD   OE1    gb_6    
   CD   OE2    gb_6    
  OE1  HE11    gb_1    
  OE1  HE12    gb_1    
  OE2  HE21    gb_1    
  OE2  HE22    gb_1    
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
    H     N    CA     ga_18   
   -C     N    CA     ga_31   
    N    CA    CD     ga_13   
   CG     C    +N     ga_19   
   CG     C     O     ga_30   
    O     C    +N     ga_33   
    N    CA    CB     ga_13   
   CD    CA    CB     ga_13   
   CA    CB    CG     ga_15   
   CB    CG     C     ga_15   
   CA    CD   OE1     ga_22   
   CA    CD   OE2     ga_22   
  OE1    CD   OE2     ga_38   
   CD   OE1  HE11     ga_12   
   CD   OE1  HE12     ga_12   
   CD   OE2  HE21     ga_12   
   CD   OE2  HE22     ga_12   
 HE11   OE1  HE12     ga_CtrHH
 HE21   OE2  HE22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
    C    CG    +N     O     gi_1    
   CA     N    CD    CB     gi_2    
   CD   OE1   OE2    CA     gi_1    
  OE1    CD  HE11  HE12     gi_1    
  OE2    CD  HE21  HE22     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14    
   -C     N    CA    CD     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA    CD     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CB    CG     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CB    CG     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CG     C    +N   +CA     gd_14    
    N    CA    CB    CG     gd_34   
   CA    CB    CG     C     gd_34   
   CB    CG     C     O     gd_40   
    N    CA    CD   OE1     gd_40   
   CA    CD   OE1  HE11     gd_CTrCCOH    
   CA    CD   OE2  HE21     gd_CTrCCOH    

; Building block for Glycerol headgroup in PG
; GDX stands for the R enantiomer
[ GDX ]
 [ atoms ]
   CG   CH2     0.15700     0
   OG    OA    -0.57400     0
   HG     H     0.41700     0
   CB   CH1     0.15700     0
   OB    OA    -0.57400     0
   HB     H     0.41700     0
 [ bonds ]
;  ai    aj funct
   CG    OG    gb_18
   OG    HG    gb_1
   CB    CG    gb_27
   CB    OB    gb_18
   OB    HB    gb_1
   CB   +CA    gb_27
 [ angles ]
;  ai    aj    ak   gromos type
   CG    CB   +CA     ga_13
   CG    OG    HG     ga_12
   CB    CG    OG     ga_13
   OB    CB    CG     ga_13
   OB    CB   +CA     ga_13
   CB    OB    HB     ga_12
   CB   +CA   +OA     ga_15
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   CB    CG    OG    HG     gd_23
   OB    CB    CG    OG     gd_18
   HB    OB    CB    CG     gd_23
   HB    OB    CB   +CA     gd_23
   OG    CG    CB   +CA     gd_34
   OB    CB   +CA   +OA     gd_18
   CG    CB   +CA   +OA     gd_34
   CB   +CA   +OA    +P     gd_29
 [ impropers ]
   CB    CG   +CA    OB     gi_2

; Building block for Glycerol headgroup in PG
; GLX stands for the S enantiomer
[ GLX ]
 [ atoms ]
   CG   CH2     0.15700     0
   OG    OA    -0.57400     0
   HG     H     0.41700     0
   CB   CH1     0.15700     0
   OB    OA    -0.57400     0
   HB     H     0.41700     0
 [ bonds ]
;  ai    aj funct
   CG    OG    gb_18
   OG    HG    gb_1
   CB    CG    gb_27
   CB    OB    gb_18
   OB    HB    gb_1
   CB   +CA    gb_27
 [ angles ]
;  ai    aj    ak   gromos type
   CG    CB   +CA     ga_13
   CG    OG    HG     ga_12
   CB    CG    OG     ga_13
   OB    CB    CG     ga_13
   OB    CB   +CA     ga_13
   CB    OB    HB     ga_12
   CB   +CA   +OA     ga_15
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   CB    CG    OG    HG     gd_23
   OB    CB    CG    OG     gd_18
   HB    OB    CB    CG     gd_23
   HB    OB    CB   +CA     gd_23
   OG    CG    CB   +CA     gd_34
   OB    CB   +CA   +OA     gd_18
   CG    CB   +CA   +OA     gd_34
   CB   +CA   +OA    +P     gd_29
 [ impropers ]
   CB    CG   +CA    OB     2    -35.26439   334.84617 ; negative angle from "gi_2"

; Building block for Choline headgroup in PC
;
[ CHL ]
 [ atoms ]
  CN1  CH3L     0.42000     0
  CN2  CH3L     0.42000     0
  CN3  CH3L     0.42000     0
  NTM    NL    -0.58000     0
   CB   CH2     0.32000     0
 [ bonds ]
;  ai    aj funct
  CN1   NTM    gb_21
  CN2   NTM    gb_21
  CN3   NTM    gb_21
  NTM    CB    gb_21
   CB   +CA    gb_27
 [ angles ]
;  ai    aj    ak funct
  CN1   NTM   CN2    ga_13
  CN1   NTM   CN3    ga_13
  CN2   NTM   CN3    ga_13
  CN1   NTM    CB    ga_13
  CN2   NTM    CB    ga_13
  CN3   NTM    CB    ga_13
  NTM    CB   +CA    ga_15
   CB   +CA   +OA    ga_15
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
  CN1   NTM    CB   +CA     gd_29
  NTM    CB   +CA   +OA     gd_4
  NTM    CB   +CA   +OA     gd_36
   CB   +CA   +OA    +P     gd_29

; Building block for Ethanolamine headgroup in PE
;
[ EA0 ]
 [ atoms ]
  HG1     H     0.00000     0
  HG2     H     0.44000     0
  HG3     H     0.44000     0
   NG    NL    -0.66000     0
   CB   CH2    -0.22000     0
 [ bonds ]
;  ai    aj funct
  HG1    NG    gb_2
  HG2    NG    gb_2
  HG3    NG    gb_2
   NG    CB    gb_21
   CB   +CA    gb_27
 [ angles ]
;  ai    aj    ak funct
  HG1    NG   HG2    ga_10
  HG1    NG   HG3    ga_10
  HG2    NG   HG3    ga_10
  HG1    NG    CB    ga_11
  HG2    NG    CB    ga_11
  HG3    NG    CB    ga_11
   NG    CB   +CA    ga_15
   CB   +CA   +OA    ga_15
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
  HG1    NG    CB   +CA     gd_29
   NG    CB   +CA   +OA     gd_4
   NG    CB   +CA   +OA     gd_36
   CB   +CA   +OA    +P     gd_29

[ EA1 ]
 [ atoms ]
  HG1     H     0.44000     0
  HG2     H     0.00000     0
  HG3     H     0.44000     0
   NG    NL    -0.66000     0
   CB   CH2    -0.22000     0
 [ bonds ]
;  ai    aj funct
  HG1    NG    gb_2
  HG2    NG    gb_2
  HG3    NG    gb_2
   NG    CB    gb_21
   CB   +CA    gb_27
 [ angles ]
;  ai    aj    ak funct
  HG1    NG   HG2    ga_10
  HG1    NG   HG3    ga_10
  HG2    NG   HG3    ga_10
  HG1    NG    CB    ga_11
  HG2    NG    CB    ga_11
  HG3    NG    CB    ga_11
   NG    CB   +CA    ga_15
   CB   +CA   +OA    ga_15
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
  HG1    NG    CB   +CA     gd_29
   NG    CB   +CA   +OA     gd_4
   NG    CB   +CA   +OA     gd_36
   CB   +CA   +OA    +P     gd_29

[ EA2 ]
 [ atoms ]
  HG1     H     0.44000     0
  HG2     H     0.44000     0
  HG3     H     0.00000     0
   NG    NL    -0.66000     0
   CB   CH2    -0.22000     0
 [ bonds ]
;  ai    aj funct
  HG1    NG    gb_2
  HG2    NG    gb_2
  HG3    NG    gb_2
   NG    CB    gb_21
   CB   +CA    gb_27
 [ angles ]
;  ai    aj    ak funct
  HG1    NG   HG2    ga_10
  HG1    NG   HG3    ga_10
  HG2    NG   HG3    ga_10
  HG1    NG    CB    ga_11
  HG2    NG    CB    ga_11
  HG3    NG    CB    ga_11
   NG    CB   +CA    ga_15
   CB   +CA   +OA    ga_15
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
  HG1    NG    CB   +CA     gd_29
   NG    CB   +CA   +OA     gd_4
   NG    CB   +CA   +OA     gd_36
   CB   +CA   +OA    +P     gd_29

[ EA3 ]
 [ atoms ]
  HG1     H     0.42000     0
  HG2     H     0.42000     0
  HG3     H     0.42000     0
   NG    NL    -0.58000     0
   CB   CH2     0.32000     0
 [ bonds ]
;  ai    aj funct
  HG1    NG    gb_2
  HG2    NG    gb_2
  HG3    NG    gb_2
   NG    CB    gb_21
   CB   +CA    gb_27
 [ angles ]
;  ai    aj    ak funct
  HG1    NG   HG2    ga_10
  HG1    NG   HG3    ga_10
  HG2    NG   HG3    ga_10
  HG1    NG    CB    ga_11
  HG2    NG    CB    ga_11
  HG3    NG    CB    ga_11
   NG    CB   +CA    ga_15
   CB   +CA   +OA    ga_15
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
  HG1    NG    CB   +CA     gd_29
   NG    CB   +CA   +OA     gd_4
   NG    CB   +CA   +OA     gd_36
   CB   +CA   +OA    +P     gd_29

; Building block for the N-part in Serine headgroup of PS
;
[ NS0 ]
 [ atoms ]
  HG1     H     0.00000     0
  HG2     H     0.44000     0
  HG3     H     0.44000     0
   NG    NT    -0.66000     0
   CB   CH1    -0.22000     0
 [ bonds ]
;  ai    aj funct
  HG1    NG    gb_2
  HG2    NG    gb_2
  HG3    NG    gb_2
   NG    CB    gb_21
   CB   +CA    gb_27
 [ angles ]
;  ai    aj    ak funct
  HG1    NG   HG2    ga_10
  HG1    NG   HG3    ga_10
  HG2    NG   HG3    ga_10
  HG1    NG    CB    ga_11
  HG2    NG    CB    ga_11
  HG3    NG    CB    ga_11
   NG    CB   +CA    ga_15
   CB   +CA   +OA    ga_15
  -CD    CB    NG    ga_13   
  -CD    CB   +CA    ga_13
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
  HG1    NG    CB   +CA     gd_29
   NG    CB   +CA   +OA     gd_34
   CB   +CA   +OA    +P     gd_29
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CB    NG   -CD   +CA     gi_2    

[ NS1 ]
 [ atoms ]
  HG1     H     0.44000     0
  HG2     H     0.00000     0
  HG3     H     0.44000     0
   NG    NT    -0.66000     0
   CB   CH1    -0.22000     0
 [ bonds ]
;  ai    aj funct
  HG1    NG    gb_2
  HG2    NG    gb_2
  HG3    NG    gb_2
   NG    CB    gb_21
   CB   +CA    gb_27
 [ angles ]
;  ai    aj    ak funct
  HG1    NG   HG2    ga_10
  HG1    NG   HG3    ga_10
  HG2    NG   HG3    ga_10
  HG1    NG    CB    ga_11
  HG2    NG    CB    ga_11
  HG3    NG    CB    ga_11
   NG    CB   +CA    ga_15
   CB   +CA   +OA    ga_15
  -CD    CB    NG    ga_13   
  -CD    CB   +CA    ga_13
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
  HG1    NG    CB   +CA     gd_29
   NG    CB   +CA   +OA     gd_34
   CB   +CA   +OA    +P     gd_29
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CB    NG   -CD   +CA     gi_2    

[ NS2 ]
 [ atoms ]
  HG1     H     0.44000     0
  HG2     H     0.44000     0
  HG3     H     0.00000     0
   NG    NT    -0.66000     0
   CB   CH1    -0.22000     0
 [ bonds ]
;  ai    aj funct
  HG1    NG    gb_2
  HG2    NG    gb_2
  HG3    NG    gb_2
   NG    CB    gb_21
   CB   +CA    gb_27
 [ angles ]
;  ai    aj    ak funct
  HG1    NG   HG2    ga_10
  HG1    NG   HG3    ga_10
  HG2    NG   HG3    ga_10
  HG1    NG    CB    ga_11
  HG2    NG    CB    ga_11
  HG3    NG    CB    ga_11
   NG    CB   +CA    ga_15
   CB   +CA   +OA    ga_15
  -CD    CB    NG    ga_13   
  -CD    CB   +CA    ga_13
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
  HG1    NG    CB   +CA     gd_29
   NG    CB   +CA   +OA     gd_34
   CB   +CA   +OA    +P     gd_29
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CB    NG   -CD   +CA     gi_2    

[ NS3 ]
 [ atoms ]
  HG1     H     0.24800     0
  HG2     H     0.24800     0
  HG3     H     0.24800     0
   NG    NL     0.12900     0
   CB   CH1     0.12700     0
 [ bonds ]
;  ai    aj funct
  HG1    NG    gb_2
  HG2    NG    gb_2
  HG3    NG    gb_2
   NG    CB    gb_21
   CB   +CA    gb_27
 [ angles ]
;  ai    aj    ak funct
  HG1    NG   HG2    ga_10
  HG1    NG   HG3    ga_10
  HG2    NG   HG3    ga_10
  HG1    NG    CB    ga_11
  HG2    NG    CB    ga_11
  HG3    NG    CB    ga_11
   NG    CB   +CA    ga_15
   CB   +CA   +OA    ga_15
  -CD    CB    NG    ga_13   
  -CD    CB   +CA    ga_13
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
  HG1    NG    CB   +CA     gd_29
   NG    CB   +CA   +OA     gd_34
   CB   +CA   +OA    +P     gd_29
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CB    NG   -CD   +CA     gi_2    

; Building block for the C-part in Serine headgroup of PS
;
[ CS0 ]
 [ atoms ]
   CD     C     0.33000     0
  OE1    OA    -0.28800     0
  OE2     O    -0.45000     0
 HE11     H     0.40800     0
 HE21     H     0.00000     0
 HE12     H     0.00000     0
 HE22     H     0.00000     0
 [ bonds ]
;  ai    aj funct
   CD   OE1    gb_13
   CD   OE2    gb_5   
  OE1  HE11    gb_1    
  OE1  HE12    gb_1    
  OE2  HE21    gb_1    
  OE2  HE22    gb_1    
   CD   +CB    gb_27   
 [ angles ]
;  ai    aj    ak funct
  OE1    CD   OE2     ga_33   
   CD   OE1  HE11     ga_12   
   CD   OE1  HE12     ga_12   
   CD   OE2  HE21     ga_12   
   CD   OE2  HE22     ga_12   
 HE11   OE1  HE12     ga_CtrHH
 HE21   OE2  HE22     ga_CtrHH
  +CB    CD   OE1     ga_19
  +CB    CD   OE2     ga_30   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CD   OE1   OE2   +CB     gi_1    
  OE1    CD  HE11  HE12     gi_1    
  OE2    CD  HE21  HE22     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  +NG   +CB    CD   OE1     gd_40   
  +CB    CD   OE1  HE11     gd_CTrCCOH    
  +CB    CD   OE2  HE21     gd_CTrCCOH    

[ CS1 ]
 [ atoms ]
   CD     C     0.33000     0
  OE1     O    -0.45000     0
  OE2    OA    -0.28800     0
 HE11     H     0.00000     0
 HE21     H     0.40800     0
 HE12     H     0.00000     0
 HE22     H     0.00000     0
 [ bonds ]
;  ai    aj funct
   CD   OE1    gb_5
   CD   OE2    gb_13   
  OE1  HE11    gb_1    
  OE1  HE12    gb_1    
  OE2  HE21    gb_1    
  OE2  HE22    gb_1    
   CD   +CB    gb_27   
 [ angles ]
;  ai    aj    ak funct
  OE1    CD   OE2     ga_33   
   CD   OE1  HE11     ga_12   
   CD   OE1  HE12     ga_12   
   CD   OE2  HE21     ga_12   
   CD   OE2  HE22     ga_12   
 HE11   OE1  HE12     ga_CtrHH
 HE21   OE2  HE22     ga_CtrHH
  +CB    CD   OE1     ga_30
  +CB    CD   OE2     ga_19   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CD   OE1   OE2   +CB     gi_1    
  OE1    CD  HE11  HE12     gi_1    
  OE2    CD  HE21  HE22     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  +NG   +CB    CD   OE1     gd_40   
  +CB    CD   OE1  HE11     gd_CTrCCOH    
  +CB    CD   OE2  HE21     gd_CTrCCOH    

[ CS2 ]
 [ atoms ]
   CD     C     0.33000     0
  OE1    OA    -0.28800     0
  OE2     O    -0.45000     0
 HE11     H     0.00000     0
 HE21     H     0.00000     0
 HE12     H     0.40800     0
 HE22     H     0.00000     0
 [ bonds ]
;  ai    aj funct
   CD   OE1    gb_13
   CD   OE2    gb_5   
  OE1  HE11    gb_1    
  OE1  HE12    gb_1    
  OE2  HE21    gb_1    
  OE2  HE22    gb_1    
   CD   +CB    gb_27   
 [ angles ]
;  ai    aj    ak funct
  OE1    CD   OE2     ga_33   
   CD   OE1  HE11     ga_12   
   CD   OE1  HE12     ga_12   
   CD   OE2  HE21     ga_12   
   CD   OE2  HE22     ga_12   
 HE11   OE1  HE12     ga_CtrHH
 HE21   OE2  HE22     ga_CtrHH
  +CB    CD   OE1     ga_19
  +CB    CD   OE2     ga_30   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CD   OE1   OE2   +CB     gi_1    
  OE1    CD  HE11  HE12     gi_1    
  OE2    CD  HE21  HE22     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  +NG   +CB    CD   OE1     gd_40   
  +CB    CD   OE1  HE11     gd_CTrCCOH    
  +CB    CD   OE2  HE21     gd_CTrCCOH    

[ CS3 ]
 [ atoms ]
   CD     C     0.33000     0
  OE1     O    -0.45000     0
  OE2    OA    -0.28800     0
 HE11     H     0.00000     0
 HE21     H     0.00000     0
 HE12     H     0.00000     0
 HE22     H     0.40800     0
 [ bonds ]
;  ai    aj funct
   CD   OE1    gb_5
   CD   OE2    gb_13   
  OE1  HE11    gb_1    
  OE1  HE12    gb_1    
  OE2  HE21    gb_1    
  OE2  HE22    gb_1    
   CD   +CB    gb_27   
 [ angles ]
;  ai    aj    ak funct
  OE1    CD   OE2     ga_33   
   CD   OE1  HE11     ga_12   
   CD   OE1  HE12     ga_12   
   CD   OE2  HE21     ga_12   
   CD   OE2  HE22     ga_12   
 HE11   OE1  HE12     ga_CtrHH
 HE21   OE2  HE22     ga_CtrHH
  +CB    CD   OE1     ga_30
  +CB    CD   OE2     ga_19   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CD   OE1   OE2   +CB     gi_1    
  OE1    CD  HE11  HE12     gi_1    
  OE2    CD  HE21  HE22     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  +NG   +CB    CD   OE1     gd_40   
  +CB    CD   OE1  HE11     gd_CTrCCOH    
  +CB    CD   OE2  HE21     gd_CTrCCOH    

[ CS4 ]
 [ atoms ]
   CD     C     0.27000     0
  OE1    OM    -0.63500     0
  OE2    OM    -0.63500     0
 HE11     H     0.00000     0
 HE21     H     0.00000     0
 HE12     H     0.00000     0
 HE22     H     0.00000     0
 [ bonds ]
;  ai    aj funct
   CD   OE1    gb_6    
   CD   OE2    gb_6    
  OE1  HE11    gb_1    
  OE1  HE12    gb_1    
  OE2  HE21    gb_1    
  OE2  HE22    gb_1    
   CD   +CB    gb_27   
 [ angles ]
;  ai    aj    ak funct
  OE1    CD   OE2     ga_38   
   CD   OE1  HE11     ga_12   
   CD   OE1  HE12     ga_12   
   CD   OE2  HE21     ga_12   
   CD   OE2  HE22     ga_12   
 HE11   OE1  HE12     ga_CtrHH
 HE21   OE2  HE22     ga_CtrHH
  +CB    CD   OE1     ga_22   
  +CB    CD   OE2     ga_22   
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CD   OE1   OE2   +CB     gi_1    
  OE1    CD  HE11  HE12     gi_1    
  OE2    CD  HE21  HE22     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  +NG   +CB    CD   OE1     gd_40   
  +CB    CD   OE1  HE11     gd_CTrCCOH    
  +CB    CD   OE2  HE21     gd_CTrCCOH    

[ COX ]
; Central C-OH from Glycerol for Cardiolipin (CL) formation
; The value of the dihedral formed with CL defines the L or D glycerol
 [ atoms ]
    C   CH1     0.18000     0
    O    OA    -0.71000     0
    H     H     0.53000     0
 [ bonds ]
    H     O    gb_1    
    O     C    gb_18
  -CA     C    gb_27
    C   +CA    gb_27
 [ angles ]
;  ai    aj    ak   gromos type
    H     O     C     ga_12
  -OA   -CA     C     ga_15
    C   +CA   +OA     ga_15
  -CA     C     O     ga_13
    O     C   +CA     ga_13
;  -CA     C   +CA     ga_13   pdbgmx cannot add this entry (VT 2013.05.29)
 [ impropers ]
;  ai    aj    ak    al funct
    C   -CA   +CA     O     gi_2  
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA     C     O     H     gd_23
    H     O     C   +CA     gd_23
  -OA   -CA     C     O     gd_34
    O     C   +CA   +OA     gd_34
   -P   -OA   -CA     C     gd_29
    C   +CA   +OA    +P     gd_29

[ CH2 ]
; Central CH2 from Glycerol for deoxy-Cardiolipin (dCL) formation
; The value of the dihedral formed with CL defines the L or D glycerol
;
;    NOT FINAL 
;
 [ atoms ]
    C   CH1    -0.20000     0
    H     H     0.10000     0
    H     H     0.10000     0
 [ bonds ]
    H     O    gb_1    
    O     C    gb_18
  -CA     C    gb_27
    C   +CA    gb_27
 [ angles ]
;  ai    aj    ak   gromos type
    H     O     C     ga_12
  -OA   -CA     C     ga_15
    C   +CA   +OA     ga_15
  -CA     C     O     ga_13
    O     C   +CA     ga_13
  -CA     C   +CA     ga_13
 [ impropers ]
;  ai    aj    ak    al funct
    C   -CA   +CA     O     gi_2  
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA     C     O     H     gd_23
    H     O     C   +CA     gd_23
  -OA   -CA     C   +CA     gd_34
  -CA     C   +CA   +OA     gd_34
   -P   -OA   -CA     C     gd_29
    C   +CA   +OA    +P     gd_29

; Building block used for phosphate group in phospholipids
[ PH0 ]
 [ atoms ]
   CA   CH2     0.55000     0
   OA    OA    -0.74000     0
    P     P     1.71000     0
   OB   OAL    -0.68000     0
  HB1     H     0.44000     0
  HB2     H     0.00000     0
  HB3     H     0.00000     0
   OG    OL    -0.83000     0
  HG1     H     0.00000     0
  HG2     H     0.00000     0
  HG3     H     0.00000     0
   OD   OAL    -0.45000     0
 [ bonds ]
;  ai    aj funct
   CA    OA    gb_18
   OA     P    gb_28
    P    OB    gb_28    ; Bond changed (24 -> 28) for the protonated form
    P    OG    gb_24
    P    OD    gb_28
   OB   HB1    gb_1
   OB   HB2    gb_1
   OB   HB3    gb_1
   OG   HG1    gb_1
   OG   HG2    gb_1
   OG   HG3    gb_1
 [ exclusions ]
;  ai    aj
   OA   HB1
   OA   HB2
   OA   HB3
   OA   HG1
   OA   HG2
   OA   HG3
   OG   HB1
   OG   HB2
   OG   HB3
   OB   HG1
   OB   HG2
   OB   HG3
   OD   HB1
   OD   HB2
   OD   HB3
   OD   HG1
   OD   HG2
   OD   HG3
 [ angles ]
;  ai    aj    ak funct
   CA    OA    P     ga_26
   OA     P    OB    ga_5
   OA     P    OG    ga_14 
   OA     P    OD    ga_5
    P    OB   HB1    ga_12
    P    OB   HB2    ga_12
    P    OB   HB3    ga_12
  HB1    OB   HB2    ga_10
  HB1    OB   HB3    ga_10
  HB2    OB   HB3    ga_10
    P    OG   HG1    ga_12
    P    OG   HG2    ga_12
    P    OG   HG3    ga_12
  HG1    OG   HG2    ga_10
  HG1    OG   HG3    ga_10
  HG2    OG   HG3    ga_10
   OB     P    OG    ga_14
   OB     P    OD    ga_5
   OG     P    OD    ga_14
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
   CA    OA     P    OD     gd_20  
   CA    OA     P    OD     gd_27
   OB     P    OG   HG1     gd_29 ; dihedral only on one HG
   OG     P    OB   HB1     gd_29 ; dihedral only on one HB

; Building block used for phosphate group in phospholipids
[ PH1 ]
 [ atoms ]
   CA   CH2     0.55000     0
   OA    OA    -0.74000     0
    P     P     1.71000     0
   OB   OAL    -0.68000     0
  HB1     H     0.00000     0
  HB2     H     0.44000     0
  HB3     H     0.00000     0
   OG    OL    -0.83000     0
  HG1     H     0.00000     0
  HG2     H     0.00000     0
  HG3     H     0.00000     0
   OD   OAL    -0.45000     0
 [ bonds ]
;  ai    aj funct
   CA    OA    gb_18
   OA     P    gb_28
    P    OB    gb_28    ; Bond changed (24 -> 28) for the protonated form
    P    OG    gb_24
    P    OD    gb_28
   OB   HB1    gb_1
   OB   HB2    gb_1
   OB   HB3    gb_1
   OG   HG1    gb_1
   OG   HG2    gb_1
   OG   HG3    gb_1
 [ exclusions ]
;  ai    aj
   OA   HB1
   OA   HB2
   OA   HB3
   OA   HG1
   OA   HG2
   OA   HG3
   OG   HB1
   OG   HB2
   OG   HB3
   OB   HG1
   OB   HG2
   OB   HG3
   OD   HB1
   OD   HB2
   OD   HB3
   OD   HG1
   OD   HG2
   OD   HG3
 [ angles ]
;  ai    aj    ak funct
   CA    OA    P     ga_26
   OA     P    OB    ga_5
   OA     P    OG    ga_14 
   OA     P    OD    ga_5
    P    OB   HB1    ga_12
    P    OB   HB2    ga_12
    P    OB   HB3    ga_12
  HB1    OB   HB2    ga_10
  HB1    OB   HB3    ga_10
  HB2    OB   HB3    ga_10
    P    OG   HG1    ga_12
    P    OG   HG2    ga_12
    P    OG   HG3    ga_12
  HG1    OG   HG2    ga_10
  HG1    OG   HG3    ga_10
  HG2    OG   HG3    ga_10
   OB     P    OG    ga_14
   OB     P    OD    ga_5
   OG     P    OD    ga_14
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
   CA    OA     P    OD     gd_20  
   CA    OA     P    OD     gd_27
   OB     P    OG   HG1     gd_29 ; dihedral only on one HG
   OG     P    OB   HB1     gd_29 ; dihedral only on one HB

; Building block used for phosphate group in phospholipids
[ PH2 ]
 [ atoms ]
   CA   CH2     0.55000     0
   OA    OA    -0.74000     0
    P     P     1.71000     0
   OB   OAL    -0.68000     0
  HB1     H     0.00000     0
  HB2     H     0.00000     0
  HB3     H     0.44000     0
   OG    OL    -0.83000     0
  HG1     H     0.00000     0
  HG2     H     0.00000     0
  HG3     H     0.00000     0
   OD   OAL    -0.45000     0
 [ bonds ]
;  ai    aj funct
   CA    OA    gb_18
   OA     P    gb_28
    P    OB    gb_28    ; Bond changed (24 -> 28) for the protonated form
    P    OG    gb_24
    P    OD    gb_28
   OB   HB1    gb_1
   OB   HB2    gb_1
   OB   HB3    gb_1
   OG   HG1    gb_1
   OG   HG2    gb_1
   OG   HG3    gb_1
 [ exclusions ]
;  ai    aj
   OA   HB1
   OA   HB2
   OA   HB3
   OA   HG1
   OA   HG2
   OA   HG3
   OG   HB1
   OG   HB2
   OG   HB3
   OB   HG1
   OB   HG2
   OB   HG3
   OD   HB1
   OD   HB2
   OD   HB3
   OD   HG1
   OD   HG2
   OD   HG3
 [ angles ]
;  ai    aj    ak funct
   CA    OA    P     ga_26
   OA     P    OB    ga_5
   OA     P    OG    ga_14 
   OA     P    OD    ga_5
    P    OB   HB1    ga_12
    P    OB   HB2    ga_12
    P    OB   HB3    ga_12
  HB1    OB   HB2    ga_10
  HB1    OB   HB3    ga_10
  HB2    OB   HB3    ga_10
    P    OG   HG1    ga_12
    P    OG   HG2    ga_12
    P    OG   HG3    ga_12
  HG1    OG   HG2    ga_10
  HG1    OG   HG3    ga_10
  HG2    OG   HG3    ga_10
   OB     P    OG    ga_14
   OB     P    OD    ga_5
   OG     P    OD    ga_14
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
   CA    OA     P    OD     gd_20  
   CA    OA     P    OD     gd_27
   OB     P    OG   HG1     gd_29 ; dihedral only on one HG
   OG     P    OB   HB1     gd_29 ; dihedral only on one HB

; Building block used for phosphate group in phospholipids
[ PH3 ]
 [ atoms ]
   CA   CH2     0.55000     0
   OA    OA    -0.74000     0
    P     P     1.71000     0
   OB    OL    -0.83000     0
  HB1     H     0.00000     0
  HB2     H     0.00000     0
  HB3     H     0.00000     0
   OG   OAL    -0.68000     0
  HG1     H     0.44000     0
  HG2     H     0.00000     0
  HG3     H     0.00000     0
   OD   OAL    -0.45000     0
 [ bonds ]
;  ai    aj funct
   CA    OA    gb_18
   OA     P    gb_28
    P    OB    gb_24
    P    OG    gb_28    ; Bond changed (24 -> 28) for the protonated form
    P    OD    gb_28
   OB   HB1    gb_1
   OB   HB2    gb_1
   OB   HB3    gb_1
   OG   HG1    gb_1
   OG   HG2    gb_1
   OG   HG3    gb_1
 [ exclusions ]
;  ai    aj
   OA   HB1
   OA   HB2
   OA   HB3
   OA   HG1
   OA   HG2
   OA   HG3
   OG   HB1
   OG   HB2
   OG   HB3
   OB   HG1
   OB   HG2
   OB   HG3
   OD   HB1
   OD   HB2
   OD   HB3
   OD   HG1
   OD   HG2
   OD   HG3
 [ angles ]
;  ai    aj    ak funct
   CA    OA    P     ga_26
   OA     P    OB    ga_14
   OA     P    OG    ga_5 
   OA     P    OD    ga_5
    P    OB   HB1    ga_12
    P    OB   HB2    ga_12
    P    OB   HB3    ga_12
  HB1    OB   HB2    ga_10
  HB1    OB   HB3    ga_10
  HB2    OB   HB3    ga_10
    P    OG   HG1    ga_12
    P    OG   HG2    ga_12
    P    OG   HG3    ga_12
  HG1    OG   HG2    ga_10
  HG1    OG   HG3    ga_10
  HG2    OG   HG3    ga_10
   OB     P    OG    ga_14
   OB     P    OD    ga_14
   OG     P    OD    ga_5
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
   CA    OA     P    OD     gd_20  
   CA    OA     P    OD     gd_27
   OB     P    OG   HG1     gd_29 ; dihedral only on one HG
   OG     P    OB   HB1     gd_29 ; dihedral only on one HB

; Building block used for phosphate group in phospholipids
[ PH4 ]
 [ atoms ]
   CA   CH2     0.55000     0
   OA    OA    -0.74000     0
    P     P     1.71000     0
   OB    OL    -0.83000     0
  HB1     H     0.00000     0
  HB2     H     0.00000     0
  HB3     H     0.00000     0
   OG   OAL    -0.68000     0
  HG1     H     0.00000     0
  HG2     H     0.44000     0
  HG3     H     0.00000     0
   OD   OAL    -0.45000     0
 [ bonds ]
;  ai    aj funct
   CA    OA    gb_18
   OA     P    gb_28
    P    OB    gb_24
    P    OG    gb_28    ; Bond changed (24 -> 28) for the protonated form
    P    OD    gb_28
   OB   HB1    gb_1
   OB   HB2    gb_1
   OB   HB3    gb_1
   OG   HG1    gb_1
   OG   HG2    gb_1
   OG   HG3    gb_1
 [ exclusions ]
;  ai    aj
   OA   HB1
   OA   HB2
   OA   HB3
   OA   HG1
   OA   HG2
   OA   HG3
   OG   HB1
   OG   HB2
   OG   HB3
   OB   HG1
   OB   HG2
   OB   HG3
   OD   HB1
   OD   HB2
   OD   HB3
   OD   HG1
   OD   HG2
   OD   HG3
 [ angles ]
;  ai    aj    ak funct
   CA    OA    P     ga_26
   OA     P    OB    ga_14
   OA     P    OG    ga_5 
   OA     P    OD    ga_5
    P    OB   HB1    ga_12
    P    OB   HB2    ga_12
    P    OB   HB3    ga_12
  HB1    OB   HB2    ga_10
  HB1    OB   HB3    ga_10
  HB2    OB   HB3    ga_10
    P    OG   HG1    ga_12
    P    OG   HG2    ga_12
    P    OG   HG3    ga_12
  HG1    OG   HG2    ga_10
  HG1    OG   HG3    ga_10
  HG2    OG   HG3    ga_10
   OB     P    OG    ga_14
   OB     P    OD    ga_14
   OG     P    OD    ga_5
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
   CA    OA     P    OD     gd_20  
   CA    OA     P    OD     gd_27
   OB     P    OG   HG1     gd_29 ; dihedral only on one HG
   OG     P    OB   HB1     gd_29 ; dihedral only on one HB

; Building block used for phosphate group in phospholipids
[ PH5 ]
 [ atoms ]
   CA   CH2     0.55000     0
   OA    OA    -0.74000     0
    P     P     1.71000     0
   OB    OL    -0.83000     0
  HB1     H     0.00000     0
  HB2     H     0.00000     0
  HB3     H     0.00000     0
   OG   OAL    -0.68000     0
  HG1     H     0.00000     0
  HG2     H     0.00000     0
  HG3     H     0.44000     0
   OD   OAL    -0.45000     0
 [ bonds ]
;  ai    aj funct
   CA    OA    gb_18
   OA     P    gb_28
    P    OB    gb_24
    P    OG    gb_28    ; Bond changed (24 -> 28) for the protonated form
    P    OD    gb_28
   OB   HB1    gb_1
   OB   HB2    gb_1
   OB   HB3    gb_1
   OG   HG1    gb_1
   OG   HG2    gb_1
   OG   HG3    gb_1
 [ exclusions ]
;  ai    aj
   OA   HB1
   OA   HB2
   OA   HB3
   OA   HG1
   OA   HG2
   OA   HG3
   OG   HB1
   OG   HB2
   OG   HB3
   OB   HG1
   OB   HG2
   OB   HG3
   OD   HB1
   OD   HB2
   OD   HB3
   OD   HG1
   OD   HG2
   OD   HG3
 [ angles ]
;  ai    aj    ak funct
   CA    OA    P     ga_26
   OA     P    OB    ga_14
   OA     P    OG    ga_5 
   OA     P    OD    ga_5
    P    OB   HB1    ga_12
    P    OB   HB2    ga_12
    P    OB   HB3    ga_12
  HB1    OB   HB2    ga_10
  HB1    OB   HB3    ga_10
  HB2    OB   HB3    ga_10
    P    OG   HG1    ga_12
    P    OG   HG2    ga_12
    P    OG   HG3    ga_12
  HG1    OG   HG2    ga_10
  HG1    OG   HG3    ga_10
  HG2    OG   HG3    ga_10
   OB     P    OG    ga_14
   OB     P    OD    ga_14
   OG     P    OD    ga_5
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
   CA    OA     P    OD     gd_20  
   CA    OA     P    OD     gd_27
   OB     P    OG   HG1     gd_29 ; dihedral only on one HG
   OG     P    OB   HB1     gd_29 ; dihedral only on one HB

; Building block used for phosphate group in phospholipids
[ PH6 ]
 [ atoms ]
   CA   CH2     0.39000     0
   OA    OA    -0.69000     0
    P     P     1.71000     0
   OB   OML    -0.90000     0
  HB1     H     0.00000     0
  HB2     H     0.00000     0
  HB3     H     0.00000     0
   OG   OML    -0.90000     0
  HG1     H     0.00000     0
  HG2     H     0.00000     0
  HG3     H     0.00000     0
   OD   OAL    -0.61000     0
 [ bonds ]
;  ai    aj funct
   CA    OA    gb_18
   OA     P    gb_28
    P    OB    gb_24
    P    OG    gb_24
    P    OD    gb_28
   OB   HB1    gb_1
   OB   HB2    gb_1
   OB   HB3    gb_1
   OG   HG1    gb_1
   OG   HG2    gb_1
   OG   HG3    gb_1
 [ exclusions ]
;  ai    aj
   OA   HB1
   OA   HB2
   OA   HB3
   OA   HG1
   OA   HG2
   OA   HG3
   OG   HB1
   OG   HB2
   OG   HB3
   OB   HG1
   OB   HG2
   OB   HG3
   OD   HB1
   OD   HB2
   OD   HB3
   OD   HG1
   OD   HG2
   OD   HG3
 [ angles ]
;  ai    aj    ak funct
   CA    OA    P     ga_26
   OA     P    OB    ga_14
   OA     P    OG    ga_14
   OA     P    OD    ga_5
    P    OB   HB1    ga_12
    P    OB   HB2    ga_12
    P    OB   HB3    ga_12
  HB1    OB   HB2    ga_10
  HB1    OB   HB3    ga_10
  HB2    OB   HB3    ga_10
    P    OG   HG1    ga_12
    P    OG   HG2    ga_12
    P    OG   HG3    ga_12
  HG1    OG   HG2    ga_10
  HG1    OG   HG3    ga_10
  HG2    OG   HG3    ga_10
   OB     P    OG    ga_29
   OB     P    OD    ga_14
   OG     P    OD    ga_14
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
   CA    OA     P    OD     gd_20  
   CA    OA     P    OD     gd_27
   OB     P    OG   HG1     gd_29 ; dihedral only on one HG
   OG     P    OB   HB1     gd_29 ; dihedral only on one HB

[ DMG ]
; Building block used for DiMerystoyl Glycerol lipid tails in Cardiolipin
;  Same as DMX, but with the difference that in bonded terms it searchs for
;  atoms to connect in the previous and posterior residues.
 [ atoms ]
   CD   CH2     0.21000     0
   CE   CH1     0.42000     0
   OE    OE    -0.75000     0
  C1A     C     0.85000     0
  O1A     O    -0.73000     0
  C1B   CH2     0.00000     1
  C1C   CH2     0.00000     1
  C1D   CH2     0.00000     2
  C1E   CH2     0.00000     2
  C1F   CH2     0.00000     3
  C1G   CH2     0.00000     3
  C1H   CH2     0.00000     4
  C1I   CH2     0.00000     4
  C1J   CH2     0.00000     5
  C1K   CH2     0.00000     5
  C1L   CH2     0.00000     6
  C1M   CH2     0.00000     6
  C1N   CH3     0.00000     7
   CZ   CH2     0.41000     8
   OZ    OE    -0.56000     8
  C2A     C     0.83000     8
  O2A     O    -0.68000     8
  C2B   CH2     0.00000     9
  C2C   CH2     0.00000     9
  C2D   CH2     0.00000    10
  C2E   CH2     0.00000    10
  C2F   CH2     0.00000    11
  C2G   CH2     0.00000    11
  C2H   CH2     0.00000    12
  C2I   CH2     0.00000    12
  C2J   CH2     0.00000    13
  C2K   CH2     0.00000    13
  C2L   CH2     0.00000    14
  C2M   CH2     0.00000    14
  C2N   CH3     0.00000    15
 [ bonds ]
;  ai    aj funct
   CD    CE    gb_27
   CE    OE    gb_18
   CE    CZ    gb_27
   OE   C1A    gb_10
  C1A   O1A    gb_5 
  C1A   C1B    gb_23 
  C1B   C1C    gb_27
  C1C   C1D    gb_27
  C1D   C1E    gb_27
  C1E   C1F    gb_27
  C1F   C1G    gb_27
  C1G   C1H    gb_27
  C1H   C1I    gb_27
  C1I   C1J    gb_27
  C1J   C1K    gb_27
  C1K   C1L    gb_27
  C1L   C1M    gb_27
  C1M   C1N    gb_27
   CZ    OZ    gb_18
   OZ   C2A    gb_10
  C2A   O2A    gb_5 
  C2A   C2B    gb_23
  C2B   C2C    gb_27
  C2C   C2D    gb_27
  C2D   C2E    gb_27
  C2E   C2F    gb_27
  C2F   C2G    gb_27
  C2G   C2H    gb_27
  C2H   C2I    gb_27
  C2I   C2J    gb_27
  C2J   C2K    gb_27
  C2K   C2L    gb_27
  C2L   C2M    gb_27
  C2M   C2N    gb_27
 [ angles ]
;  ai    aj    ak funct
   -P   -OD    CD    ga_26
  -OD    CD    CE    ga_15
   CD   +OD    +P    ga_26
   CE    CD   +OD    ga_15
   CD    CE    OE    ga_13
   CD    CE    CZ    ga_13
   CE    OE   C1A    ga_22 
   CE    CZ    OZ    ga_15
   OE    CE    CZ    ga_13
   OE   C1A   O1A    ga_31 
   OE   C1A   C1B    ga_16 
  C1A   C1B   C1C    ga_15
  O1A   C1A   C1B    ga_35
  C1B   C1C   C1D    ga_15
  C1C   C1D   C1E    ga_15
  C1D   C1E   C1F    ga_15
  C1E   C1F   C1G    ga_15
  C1F   C1G   C1H    ga_15
  C1G   C1H   C1I    ga_15
  C1H   C1I   C1J    ga_15
  C1I   C1J   C1K    ga_15
  C1J   C1K   C1L    ga_15
  C1K   C1L   C1M    ga_15
  C1L   C1M   C1N    ga_15
   CZ    OZ   C2A    ga_22 
   OZ   C2A   O2A    ga_31 
   OZ   C2A   C2B    ga_16 
  C2A   C2B   C2C    ga_15
  O2A   C2A   C2B    ga_35
  C2B   C2C   C2D    ga_15
  C2C   C2D   C2E    ga_15
  C2D   C2E   C2F    ga_15
  C2E   C2F   C2G    ga_15
  C2F   C2G   C2H    ga_15
  C2G   C2H   C2I    ga_15
  C2H   C2I   C2J    ga_15
  C2I   C2J   C2K    ga_15
  C2J   C2K   C2L    ga_15
  C2K   C2L   C2M    ga_15
  C2L   C2M   C2N    ga_15
 [ impropers ]
;  ai    aj    ak    al funct
   CE    OE    CZ    CD     gi_2  
  C1A    OE   O1A   C1B     gi_1
  C2A    OZ   O2A   C2B     gi_1
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
  -OA    -P   -OD    CD     gd_20
  -OA    -P   -OD    CD     gd_27
   CD   +OD    +P   +OA     gd_20
   CD   +OD    +P   +OA     gd_27
   -P   -OD    CD    CE     gd_29
  -OD    CD    CE    CZ     gd_34
   CE    CD   +OD    +P     gd_29
   CZ    CE    CD   +OD     gd_34
   CD    CE    OE   C1A     gd_29
   CD    CE    CZ    OZ     gd_34
   CE    OE   C1A   C1B     gd_13  
   CE    CZ    OZ   C2A     gd_29
   OE   C1A   C1B   C1C     gd_40
  C1A   C1B   C1C   C1D     gd_34
  C1B   C1C   C1D   C1E     gd_34
  C1C   C1D   C1E   C1F     gd_34
  C1D   C1E   C1F   C1G     gd_34
  C1E   C1F   C1G   C1H     gd_34
  C1F   C1G   C1H   C1I     gd_34
  C1G   C1H   C1I   C1J     gd_34
  C1H   C1I   C1J   C1K     gd_34
  C1I   C1J   C1K   C1L     gd_34
  C1J   C1K   C1L   C1M     gd_34
  C1K   C1L   C1M   C1N     gd_34
   CZ    OZ   C2A   C2B     gd_13 
   OZ   C2A   C2B   C2C     gd_40  
  C2A   C2B   C2C   C2D     gd_34
  C2B   C2C   C2D   C2E     gd_34
  C2C   C2D   C2E   C2F     gd_34
  C2D   C2E   C2F   C2G     gd_34
  C2E   C2F   C2G   C2H     gd_34
  C2F   C2G   C2H   C2I     gd_34
  C2G   C2H   C2I   C2J     gd_34
  C2H   C2I   C2J   C2K     gd_34
  C2I   C2J   C2K   C2L     gd_34
  C2J   C2K   C2L   C2M     gd_34
  C2K   C2L   C2M   C2N     gd_34

[ DMX ]
; Building block used for DiMerystoyl Glycerol lipid tails in DM{PA,PC,PG,PS}
 [ atoms ]
   CD   CH2     0.21000     0
   CE   CH1     0.42000     0
   OE    OE    -0.75000     0
  C1A     C     0.85000     0
  O1A     O    -0.73000     0
  C1B   CH2     0.00000     1
  C1C   CH2     0.00000     1
  C1D   CH2     0.00000     2
  C1E   CH2     0.00000     2
  C1F   CH2     0.00000     3
  C1G   CH2     0.00000     3
  C1H   CH2     0.00000     4
  C1I   CH2     0.00000     4
  C1J   CH2     0.00000     5
  C1K   CH2     0.00000     5
  C1L   CH2     0.00000     6
  C1M   CH2     0.00000     6
  C1N   CH3     0.00000     7
   CZ   CH2     0.41000     8
   OZ    OE    -0.56000     8
  C2A     C     0.83000     8
  O2A     O    -0.68000     8
  C2B   CH2     0.00000     9
  C2C   CH2     0.00000     9
  C2D   CH2     0.00000    10
  C2E   CH2     0.00000    10
  C2F   CH2     0.00000    11
  C2G   CH2     0.00000    11
  C2H   CH2     0.00000    12
  C2I   CH2     0.00000    12
  C2J   CH2     0.00000    13
  C2K   CH2     0.00000    13
  C2L   CH2     0.00000    14
  C2M   CH2     0.00000    14
  C2N   CH3     0.00000    15
 [ bonds ]
;  ai    aj funct
  -OD    CD    gb_18
   CD    CE    gb_27
   CE    OE    gb_18
   CE    CZ    gb_27
   OE   C1A    gb_10
  C1A   O1A    gb_5 
  C1A   C1B    gb_23 
  C1B   C1C    gb_27
  C1C   C1D    gb_27
  C1D   C1E    gb_27
  C1E   C1F    gb_27
  C1F   C1G    gb_27
  C1G   C1H    gb_27
  C1H   C1I    gb_27
  C1I   C1J    gb_27
  C1J   C1K    gb_27
  C1K   C1L    gb_27
  C1L   C1M    gb_27
  C1M   C1N    gb_27
   CZ    OZ    gb_18
   OZ   C2A    gb_10
  C2A   O2A    gb_5 
  C2A   C2B    gb_23
  C2B   C2C    gb_27
  C2C   C2D    gb_27
  C2D   C2E    gb_27
  C2E   C2F    gb_27
  C2F   C2G    gb_27
  C2G   C2H    gb_27
  C2H   C2I    gb_27
  C2I   C2J    gb_27
  C2J   C2K    gb_27
  C2K   C2L    gb_27
  C2L   C2M    gb_27
  C2M   C2N    gb_27
 [ angles ]
;  ai    aj    ak funct
   -P   -OD    CD    ga_26
  -OD    CD    CE    ga_15
   CD    CE    OE    ga_13
   CD    CE    CZ    ga_13
   CE    OE   C1A    ga_22 
   CE    CZ    OZ    ga_15
   OE    CE    CZ    ga_13
   OE   C1A   O1A    ga_31 
   OE   C1A   C1B    ga_16 
  C1A   C1B   C1C    ga_15
  O1A   C1A   C1B    ga_35
  C1B   C1C   C1D    ga_15
  C1C   C1D   C1E    ga_15
  C1D   C1E   C1F    ga_15
  C1E   C1F   C1G    ga_15
  C1F   C1G   C1H    ga_15
  C1G   C1H   C1I    ga_15
  C1H   C1I   C1J    ga_15
  C1I   C1J   C1K    ga_15
  C1J   C1K   C1L    ga_15
  C1K   C1L   C1M    ga_15
  C1L   C1M   C1N    ga_15
   CZ    OZ   C2A    ga_22 
   OZ   C2A   O2A    ga_31 
   OZ   C2A   C2B    ga_16 
  C2A   C2B   C2C    ga_15
  O2A   C2A   C2B    ga_35
  C2B   C2C   C2D    ga_15
  C2C   C2D   C2E    ga_15
  C2D   C2E   C2F    ga_15
  C2E   C2F   C2G    ga_15
  C2F   C2G   C2H    ga_15
  C2G   C2H   C2I    ga_15
  C2H   C2I   C2J    ga_15
  C2I   C2J   C2K    ga_15
  C2J   C2K   C2L    ga_15
  C2K   C2L   C2M    ga_15
  C2L   C2M   C2N    ga_15
 [ impropers ]
;  ai    aj    ak    al funct
   CE    OE    CZ    CD     gi_2  
  C1A    OE   O1A   C1B     gi_1
  C2A    OZ   O2A   C2B     gi_1
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
  -OA    -P   -OD    CD     gd_20
  -OA    -P   -OD    CD     gd_27
   -P   -OD    CD    CE     gd_29
  -OD    CD    CE    CZ     gd_34
   CD    CE    OE   C1A     gd_29
   CD    CE    CZ    OZ     gd_34
   CE    OE   C1A   C1B     gd_13  
   CE    CZ    OZ   C2A     gd_29
   OE   C1A   C1B   C1C     gd_40
  C1A   C1B   C1C   C1D     gd_34
  C1B   C1C   C1D   C1E     gd_34
  C1C   C1D   C1E   C1F     gd_34
  C1D   C1E   C1F   C1G     gd_34
  C1E   C1F   C1G   C1H     gd_34
  C1F   C1G   C1H   C1I     gd_34
  C1G   C1H   C1I   C1J     gd_34
  C1H   C1I   C1J   C1K     gd_34
  C1I   C1J   C1K   C1L     gd_34
  C1J   C1K   C1L   C1M     gd_34
  C1K   C1L   C1M   C1N     gd_34
   CZ    OZ   C2A   C2B     gd_13 
   OZ   C2A   C2B   C2C     gd_40  
  C2A   C2B   C2C   C2D     gd_34
  C2B   C2C   C2D   C2E     gd_34
  C2C   C2D   C2E   C2F     gd_34
  C2D   C2E   C2F   C2G     gd_34
  C2E   C2F   C2G   C2H     gd_34
  C2F   C2G   C2H   C2I     gd_34
  C2G   C2H   C2I   C2J     gd_34
  C2H   C2I   C2J   C2K     gd_34
  C2I   C2J   C2K   C2L     gd_34
  C2J   C2K   C2L   C2M     gd_34
  C2K   C2L   C2M   C2N     gd_34

[ POX ]
; Building block for Palmitoil Oleyl Glycerol lipid tails in PO{PA,PC,PG,PS}
 [ atoms ]
   CD   CH2     0.21000     0
   CE   CH1     0.42000     0
   OE    OE    -0.75000     0
  C1A     C     0.85000     0
  O1A     O    -0.73000     0
  C1B   CH2     0.00000     1
  C1C   CH2     0.00000     1
  C1D   CH2     0.00000     2
  C1E   CH2     0.00000     2
  C1F   CH2     0.00000     3
  C1G   CH2     0.00000     3
  C1H   CH2     0.00000     4
  C1I   CR1     0.00000     4
  C1J   CR1     0.00000     5
  C1K   CH2     0.00000     5
  C1L   CH2     0.00000     6
  C1M   CH2     0.00000     6
  C1N   CH2     0.00000     7
  C1O   CH2     0.00000     7
  C1P   CH2     0.00000     8
  C1Q   CH2     0.00000     8
  C1R   CH3     0.00000     9
   CZ   CH2     0.41000    10
   OZ    OE    -0.56000    10
  C2A     C     0.83000    10
  O2A     O    -0.68000    10
  C2B   CH2     0.00000    11
  C2C   CH2     0.00000    11
  C2D   CH2     0.00000    12
  C2E   CH2     0.00000    12
  C2F   CH2     0.00000    13
  C2G   CH2     0.00000    13
  C2H   CH2     0.00000    14
  C2I   CH2     0.00000    14
  C2J   CH2     0.00000    15
  C2K   CH2     0.00000    15
  C2L   CH2     0.00000    16
  C2M   CH2     0.00000    16
  C2N   CH2     0.00000    17
  C2O   CH2     0.00000    17
  C2P   CH3     0.00000    18
 [ bonds ]
;  ai    aj funct
  -OD    CD    gb_18
   CD    CE    gb_27
   CE    OE    gb_18
   CE    CZ    gb_27
   OE   C1A    gb_10
  C1A   O1A    gb_5 
  C1A   C1B    gb_23 
  C1B   C1C    gb_27
  C1C   C1D    gb_27
  C1D   C1E    gb_27
  C1E   C1F    gb_27
  C1F   C1G    gb_27
  C1G   C1H    gb_27
  C1H   C1I    gb_27
  C1I   C1J    gb_10
  C1J   C1K    gb_27
  C1K   C1L    gb_27
  C1L   C1M    gb_27
  C1M   C1N    gb_27
  C1N   C1O    gb_27
  C1O   C1P    gb_27
  C1P   C1Q    gb_27
  C1Q   C1R    gb_27
   CZ    OZ    gb_18
   OZ   C2A    gb_10
  C2A   O2A    gb_5 
  C2A   C2B    gb_23
  C2B   C2C    gb_27
  C2C   C2D    gb_27
  C2D   C2E    gb_27
  C2E   C2F    gb_27
  C2F   C2G    gb_27
  C2G   C2H    gb_27
  C2H   C2I    gb_27
  C2I   C2J    gb_27
  C2J   C2K    gb_27
  C2K   C2L    gb_27
  C2L   C2M    gb_27
  C2M   C2N    gb_27
  C2N   C2O    gb_27
  C2O   C2P    gb_27
 [ angles ]
;  ai    aj    ak funct
   -P   -OD    CD    ga_26
  -OD    CD    CE    ga_15
   CD    CE    OE    ga_13
   CD    CE    CZ    ga_13
   CE    OE   C1A    ga_22 
   CE    CZ    OZ    ga_15
   OE    CE    CZ    ga_13
   OE   C1A   O1A    ga_31 
   OE   C1A   C1B    ga_16 
  C1A   C1B   C1C    ga_15
  O1A   C1A   C1B    ga_35
  C1B   C1C   C1D    ga_15
  C1C   C1D   C1E    ga_15
  C1D   C1E   C1F    ga_15
  C1E   C1F   C1G    ga_15
  C1F   C1G   C1H    ga_15
  C1G   C1H   C1I    ga_15
  C1H   C1I   C1J    ga_27 ; double bond in Z configuration
  C1I   C1J   C1K    ga_27 ; double bond in Z configuration
  C1J   C1K   C1L    ga_15
  C1K   C1L   C1M    ga_15
  C1L   C1M   C1N    ga_15
  C1M   C1N   C1O    ga_15
  C1N   C1O   C1P    ga_15
  C1O   C1P   C1Q    ga_15
  C1P   C1Q   C1R    ga_15
   CZ    OZ   C2A    ga_22 
   OZ   C2A   O2A    ga_31 
   OZ   C2A   C2B    ga_16 
  C2A   C2B   C2C    ga_15
  O2A   C2A   C2B    ga_35
  C2B   C2C   C2D    ga_15
  C2C   C2D   C2E    ga_15
  C2D   C2E   C2F    ga_15
  C2E   C2F   C2G    ga_15
  C2F   C2G   C2H    ga_15
  C2G   C2H   C2I    ga_15
  C2H   C2I   C2J    ga_15
  C2I   C2J   C2K    ga_15
  C2J   C2K   C2L    ga_15
  C2K   C2L   C2M    ga_15
  C2L   C2M   C2N    ga_15
  C2M   C2N   C2O    ga_15
  C2N   C2O   C2P    ga_15
 [ impropers ]
;  ai    aj    ak    al funct
   CE    OE    CZ    CD     gi_2  
  C1A    OE   O1A   C1B     gi_1
  C2A    OZ   O2A   C2B     gi_1
  C1H   C1I   C1J   C1K     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
  -OA    -P   -OD    CD     gd_20
  -OA    -P   -OD    CD     gd_27
   -P   -OD    CD    CE     gd_29
  -OD    CD    CE    CZ     gd_34
   CD    CE    OE   C1A     gd_29
   CD    CE    CZ    OZ     gd_34
   CE    OE   C1A   C1B     gd_13  
   CE    CZ    OZ   C2A     gd_29
   OE   C1A   C1B   C1C     gd_40
  C1A   C1B   C1C   C1D     gd_34
  C1B   C1C   C1D   C1E     gd_34
  C1C   C1D   C1E   C1F     gd_34
  C1D   C1E   C1F   C1G     gd_34
  C1E   C1F   C1G   C1H     gd_34
  C1F   C1G   C1H   C1I     gd_34
  C1G   C1H   C1I   C1J     gd_40 ; CHn-CHn-CR1=CR1
  C1I   C1J   C1K   C1L     gd_40 ; CHn-CHn-CR1=CR1
  C1J   C1K   C1L   C1M     gd_34
  C1K   C1L   C1M   C1N     gd_34
  C1L   C1M   C1N   C1O     gd_34
  C1M   C1N   C1O   C1P     gd_34
  C1N   C1O   C1P   C1Q     gd_34
  C1O   C1P   C1Q   C1R     gd_34
   CZ    OZ   C2A   C2B     gd_13 
   OZ   C2A   C2B   C2C     gd_40  
  C2A   C2B   C2C   C2D     gd_34
  C2B   C2C   C2D   C2E     gd_34
  C2C   C2D   C2E   C2F     gd_34
  C2D   C2E   C2F   C2G     gd_34
  C2E   C2F   C2G   C2H     gd_34
  C2F   C2G   C2H   C2I     gd_34
  C2G   C2H   C2I   C2J     gd_34
  C2H   C2I   C2J   C2K     gd_34
  C2I   C2J   C2K   C2L     gd_34
  C2J   C2K   C2L   C2M     gd_34
  C2K   C2L   C2M   C2N     gd_34
  C2L   C2M   C2N   C2O     gd_34
  C2M   C2N   C2O   C2P     gd_34

; Building blocks for oleic acid
;
[ OL0 ]
 [ atoms ]
   CA     C     0.33000     0
  OA1    OA    -0.28800     0
  OA2     O    -0.45000     0
 HA11     H     0.40800     0
 HA21     H     0.00000     0
 HA12     H     0.00000     0
 HA22     H     0.00000     0
  C1B   CH2     0.00000     1  
  C1C   CH2     0.00000     1
  C1D   CH2     0.00000     2
  C1E   CH2     0.00000     2
  C1F   CH2     0.00000     3
  C1G   CH2     0.00000     3
  C1H   CH2     0.00000     4
  C1I   CR1     0.00000     4 ; double bond
  C1J   CR1     0.00000     5 ; double bond
  C1K   CH2     0.00000     5
  C1L   CH2     0.00000     6
  C1M   CH2     0.00000     6
  C1N   CH2     0.00000     7
  C1O   CH2     0.00000     7
  C1P   CH2     0.00000     8
  C1Q   CH2     0.00000     8
  C1R   CH3     0.00000     9
 [ bonds ]
   CA   OA1    gb_13    
   CA   OA2    gb_5    
  OA1  HA11    gb_1    
  OA1  HA12    gb_1    
  OA2  HA21    gb_1    
  OA2  HA22    gb_1    
   CA   C1B    gb_27 
  C1B   C1C    gb_27
  C1C   C1D    gb_27
  C1D   C1E    gb_27
  C1E   C1F    gb_27
  C1F   C1G    gb_27
  C1G   C1H    gb_27
  C1H   C1I    gb_27
  C1I   C1J    gb_10
  C1J   C1K    gb_27
  C1K   C1L    gb_27
  C1L   C1M    gb_27
  C1M   C1N    gb_27
  C1N   C1O    gb_27
  C1O   C1P    gb_27
  C1P   C1Q    gb_27
  C1Q   C1R    gb_27
 [ angles ]
;  ai    aj    ak   gromos type
  C1B    CA   OA1     ga_19   
  C1B    CA   OA2     ga_30   
  OA1    CA   OA2     ga_33   
   CA   OA1  HA11     ga_12   
   CA   OA1  HA12     ga_12   
   CA   OA2  HA21     ga_12   
   CA   OA2  HA22     ga_12   
 HA11   OA1  HA12     ga_CtrHH
 HA21   OA2  HA22     ga_CtrHH
   CA   C1B   C1C     ga_15
  C1B   C1C   C1D     ga_15
  C1C   C1D   C1E     ga_15
  C1D   C1E   C1F     ga_15
  C1E   C1F   C1G     ga_15
  C1F   C1G   C1H     ga_15
  C1G   C1H   C1I     ga_15
  C1H   C1I   C1J     ga_27 ; double bond in Z configuration
  C1I   C1J   C1K     ga_27 ; double bond in Z configuration
  C1J   C1K   C1L     ga_15
  C1K   C1L   C1M     ga_15
  C1L   C1M   C1N     ga_15
  C1M   C1N   C1O     ga_15
  C1N   C1O   C1P     ga_15
  C1O   C1P   C1Q     ga_15
  C1P   C1Q   C1R     ga_15
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CA   OA1   OA2   C1B     gi_1    
  OA1    CA  HA11  HA12     gi_1   
  OA2    CA  HA21  HA22     gi_1   
  C1H   C1I   C1J   C1K     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  C1C   C1B    CA   OA1     gd_40   
  C1B    CA   OA1  HA11     gd_CTrCCOH
  C1B    CA   OA2  HA21     gd_CTrCCOH    
   CA   C1B   C1C   C1D     gd_34
  C1B   C1C   C1D   C1E     gd_34
  C1C   C1D   C1E   C1F     gd_34
  C1D   C1E   C1F   C1G     gd_34
  C1E   C1F   C1G   C1H     gd_34
  C1F   C1G   C1H   C1I     gd_34
  C1G   C1H   C1I   C1J     gd_40 ; CHn-CHn-CR1=CR1
  C1I   C1J   C1K   C1L     gd_40 ; CHn-CHn-CR1=CR1
  C1J   C1K   C1L   C1M     gd_34
  C1K   C1L   C1M   C1N     gd_34
  C1L   C1M   C1N   C1O     gd_34
  C1M   C1N   C1O   C1P     gd_34
  C1N   C1O   C1P   C1Q     gd_34
  C1O   C1P   C1Q   C1R     gd_34

[ OL1 ]
 [ atoms ]
   CA     C     0.33000     0
  OA1     O    -0.45000     0
  OA2    OA    -0.28800     0
 HA11     H     0.00000     0
 HA21     H     0.40800     0
 HA12     H     0.00000     0
 HA22     H     0.00000     0
  C1B   CH2     0.00000     1  
  C1C   CH2     0.00000     1
  C1D   CH2     0.00000     2
  C1E   CH2     0.00000     2
  C1F   CH2     0.00000     3
  C1G   CH2     0.00000     3
  C1H   CH2     0.00000     4
  C1I   CR1     0.00000     4 ; double bond
  C1J   CR1     0.00000     5 ; double bond
  C1K   CH2     0.00000     5
  C1L   CH2     0.00000     6
  C1M   CH2     0.00000     6
  C1N   CH2     0.00000     7
  C1O   CH2     0.00000     7
  C1P   CH2     0.00000     8
  C1Q   CH2     0.00000     8
  C1R   CH3     0.00000     9
 [ bonds ]
   CA   OA1    gb_5    
   CA   OA2    gb_13
  OA1  HA11    gb_1    
  OA1  HA12    gb_1    
  OA2  HA21    gb_1    
  OA2  HA22    gb_1    
   CA   C1B    gb_27 
  C1B   C1C    gb_27
  C1C   C1D    gb_27
  C1D   C1E    gb_27
  C1E   C1F    gb_27
  C1F   C1G    gb_27
  C1G   C1H    gb_27
  C1H   C1I    gb_27
  C1I   C1J    gb_10
  C1J   C1K    gb_27
  C1K   C1L    gb_27
  C1L   C1M    gb_27
  C1M   C1N    gb_27
  C1N   C1O    gb_27
  C1O   C1P    gb_27
  C1P   C1Q    gb_27
  C1Q   C1R    gb_27
 [ angles ]
;  ai    aj    ak   gromos type
  C1B    CA   OA1     ga_30   
  C1B    CA   OA2     ga_19   
  OA1    CA   OA2     ga_33   
   CA   OA1  HA11     ga_12   
   CA   OA1  HA12     ga_12   
   CA   OA2  HA21     ga_12   
   CA   OA2  HA22     ga_12   
 HA11   OA1  HA12     ga_CtrHH
 HA21   OA2  HA22     ga_CtrHH
   CA   C1B   C1C     ga_15
  C1B   C1C   C1D     ga_15
  C1C   C1D   C1E     ga_15
  C1D   C1E   C1F     ga_15
  C1E   C1F   C1G     ga_15
  C1F   C1G   C1H     ga_15
  C1G   C1H   C1I     ga_15
  C1H   C1I   C1J     ga_27 ; double bond in Z configuration
  C1I   C1J   C1K     ga_27 ; double bond in Z configuration
  C1J   C1K   C1L     ga_15
  C1K   C1L   C1M     ga_15
  C1L   C1M   C1N     ga_15
  C1M   C1N   C1O     ga_15
  C1N   C1O   C1P     ga_15
  C1O   C1P   C1Q     ga_15
  C1P   C1Q   C1R     ga_15
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CA   OA1   OA2   C1B     gi_1    
  OA1    CA  HA11  HA12     gi_1   
  OA2    CA  HA21  HA22     gi_1   
  C1H   C1I   C1J   C1K     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  C1C   C1B    CA   OA1     gd_40   
  C1B    CA   OA1  HA11     gd_CTrCCOH    
  C1B    CA   OA2  HA21     gd_CTrCCOH    
   CA   C1B   C1C   C1D     gd_34
  C1B   C1C   C1D   C1E     gd_34
  C1C   C1D   C1E   C1F     gd_34
  C1D   C1E   C1F   C1G     gd_34
  C1E   C1F   C1G   C1H     gd_34
  C1F   C1G   C1H   C1I     gd_34
  C1G   C1H   C1I   C1J     gd_40 ; CHn-CHn-CR1=CR1
  C1I   C1J   C1K   C1L     gd_40 ; CHn-CHn-CR1=CR1
  C1J   C1K   C1L   C1M     gd_34
  C1K   C1L   C1M   C1N     gd_34
  C1L   C1M   C1N   C1O     gd_34
  C1M   C1N   C1O   C1P     gd_34
  C1N   C1O   C1P   C1Q     gd_34
  C1O   C1P   C1Q   C1R     gd_34

[ OL2 ]
 [ atoms ]
   CA     C     0.33000     0
  OA1    OA    -0.28800     0
  OA2     O    -0.45000     0
 HA11     H     0.00000     0
 HA21     H     0.00000     0
 HA12     H     0.40800     0
 HA22     H     0.00000     0
  C1B   CH2     0.00000     1  
  C1C   CH2     0.00000     1
  C1D   CH2     0.00000     2
  C1E   CH2     0.00000     2
  C1F   CH2     0.00000     3
  C1G   CH2     0.00000     3
  C1H   CH2     0.00000     4
  C1I   CR1     0.00000     4 ; double bond
  C1J   CR1     0.00000     5 ; double bond
  C1K   CH2     0.00000     5
  C1L   CH2     0.00000     6
  C1M   CH2     0.00000     6
  C1N   CH2     0.00000     7
  C1O   CH2     0.00000     7
  C1P   CH2     0.00000     8
  C1Q   CH2     0.00000     8
  C1R   CH3     0.00000     9
 [ bonds ]
   CA   OA1    gb_13    
   CA   OA2    gb_5    
  OA1  HA11    gb_1    
  OA1  HA12    gb_1    
  OA2  HA21    gb_1    
  OA2  HA22    gb_1    
   CA   C1B    gb_27 
  C1B   C1C    gb_27
  C1C   C1D    gb_27
  C1D   C1E    gb_27
  C1E   C1F    gb_27
  C1F   C1G    gb_27
  C1G   C1H    gb_27
  C1H   C1I    gb_27
  C1I   C1J    gb_10
  C1J   C1K    gb_27
  C1K   C1L    gb_27
  C1L   C1M    gb_27
  C1M   C1N    gb_27
  C1N   C1O    gb_27
  C1O   C1P    gb_27
  C1P   C1Q    gb_27
  C1Q   C1R    gb_27
 [ angles ]
;  ai    aj    ak   gromos type
  C1B    CA   OA1     ga_19   
  C1B    CA   OA2     ga_30   
  OA1    CA   OA2     ga_33   
   CA   OA1  HA11     ga_12   
   CA   OA1  HA12     ga_12   
   CA   OA2  HA21     ga_12   
   CA   OA2  HA22     ga_12   
 HA11   OA1  HA12     ga_CtrHH
 HA21   OA2  HA22     ga_CtrHH
   CA   C1B   C1C     ga_15
  C1B   C1C   C1D     ga_15
  C1C   C1D   C1E     ga_15
  C1D   C1E   C1F     ga_15
  C1E   C1F   C1G     ga_15
  C1F   C1G   C1H     ga_15
  C1G   C1H   C1I     ga_15
  C1H   C1I   C1J     ga_27 ; double bond in Z configuration
  C1I   C1J   C1K     ga_27 ; double bond in Z configuration
  C1J   C1K   C1L     ga_15
  C1K   C1L   C1M     ga_15
  C1L   C1M   C1N     ga_15
  C1M   C1N   C1O     ga_15
  C1N   C1O   C1P     ga_15
  C1O   C1P   C1Q     ga_15
  C1P   C1Q   C1R     ga_15
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CA   OA1   OA2   C1B     gi_1    
  OA1    CA  HA11  HA12     gi_1   
  OA2    CA  HA21  HA22     gi_1   
  C1H   C1I   C1J   C1K     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  C1C   C1B    CA   OA1     gd_40   
  C1B    CA   OA1  HA11     gd_CTrCCOH    
  C1B    CA   OA2  HA21     gd_CTrCCOH   
   CA   C1B   C1C   C1D     gd_34
  C1B   C1C   C1D   C1E     gd_34
  C1C   C1D   C1E   C1F     gd_34
  C1D   C1E   C1F   C1G     gd_34
  C1E   C1F   C1G   C1H     gd_34
  C1F   C1G   C1H   C1I     gd_34
  C1G   C1H   C1I   C1J     gd_40 ; CHn-CHn-CR1=CR1
  C1I   C1J   C1K   C1L     gd_40 ; CHn-CHn-CR1=CR1
  C1J   C1K   C1L   C1M     gd_34
  C1K   C1L   C1M   C1N     gd_34
  C1L   C1M   C1N   C1O     gd_34
  C1M   C1N   C1O   C1P     gd_34
  C1N   C1O   C1P   C1Q     gd_34
  C1O   C1P   C1Q   C1R     gd_34

[ OL3 ]
 [ atoms ]
   CA     C     0.33000     0
  OA1     O    -0.45000     0
  OA2    OA    -0.28800     0
 HA11     H     0.00000     0
 HA21     H     0.00000     0
 HA12     H     0.00000     0
 HA22     H     0.40800     0
  C1B   CH2     0.00000     1  
  C1C   CH2     0.00000     1
  C1D   CH2     0.00000     2
  C1E   CH2     0.00000     2
  C1F   CH2     0.00000     3
  C1G   CH2     0.00000     3
  C1H   CH2     0.00000     4
  C1I   CR1     0.00000     4 ; double bond
  C1J   CR1     0.00000     5 ; double bond
  C1K   CH2     0.00000     5
  C1L   CH2     0.00000     6
  C1M   CH2     0.00000     6
  C1N   CH2     0.00000     7
  C1O   CH2     0.00000     7
  C1P   CH2     0.00000     8
  C1Q   CH2     0.00000     8
  C1R   CH3     0.00000     9
 [ bonds ]
   CA   OA1    gb_5    
   CA   OA2    gb_13
  OA1  HA11    gb_1    
  OA1  HA12    gb_1    
  OA2  HA21    gb_1    
  OA2  HA22    gb_1    
   CA   C1B    gb_27 
  C1B   C1C    gb_27
  C1C   C1D    gb_27
  C1D   C1E    gb_27
  C1E   C1F    gb_27
  C1F   C1G    gb_27
  C1G   C1H    gb_27
  C1H   C1I    gb_27
  C1I   C1J    gb_10
  C1J   C1K    gb_27
  C1K   C1L    gb_27
  C1L   C1M    gb_27
  C1M   C1N    gb_27
  C1N   C1O    gb_27
  C1O   C1P    gb_27
  C1P   C1Q    gb_27
  C1Q   C1R    gb_27
 [ angles ]
;  ai    aj    ak   gromos type
  C1B    CA   OA1     ga_30   
  C1B    CA   OA2     ga_19   
  OA1    CA   OA2     ga_33   
   CA   OA1  HA11     ga_12   
   CA   OA1  HA12     ga_12   
   CA   OA2  HA21     ga_12   
   CA   OA2  HA22     ga_12   
 HA11   OA1  HA12     ga_CtrHH
 HA21   OA2  HA22     ga_CtrHH
   CA   C1B   C1C     ga_15
  C1B   C1C   C1D     ga_15
  C1C   C1D   C1E     ga_15
  C1D   C1E   C1F     ga_15
  C1E   C1F   C1G     ga_15
  C1F   C1G   C1H     ga_15
  C1G   C1H   C1I     ga_15
  C1H   C1I   C1J     ga_27 ; double bond in Z configuration
  C1I   C1J   C1K     ga_27 ; double bond in Z configuration
  C1J   C1K   C1L     ga_15
  C1K   C1L   C1M     ga_15
  C1L   C1M   C1N     ga_15
  C1M   C1N   C1O     ga_15
  C1N   C1O   C1P     ga_15
  C1O   C1P   C1Q     ga_15
  C1P   C1Q   C1R     ga_15
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CA   OA1   OA2   C1B     gi_1    
  OA1    CA  HA11  HA12     gi_1   
  OA2    CA  HA21  HA22     gi_1   
  C1H   C1I   C1J   C1K     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  C1C   C1B    CA   OA1     gd_40   
  C1B    CA   OA1  HA11     gd_CTrCCOH    
  C1B    CA   OA2  HA21     gd_CTrCCOH    
   CA   C1B   C1C   C1D     gd_34
  C1B   C1C   C1D   C1E     gd_34
  C1C   C1D   C1E   C1F     gd_34
  C1D   C1E   C1F   C1G     gd_34
  C1E   C1F   C1G   C1H     gd_34
  C1F   C1G   C1H   C1I     gd_34
  C1G   C1H   C1I   C1J     gd_40 ; CHn-CHn-CR1=CR1
  C1I   C1J   C1K   C1L     gd_40 ; CHn-CHn-CR1=CR1
  C1J   C1K   C1L   C1M     gd_34
  C1K   C1L   C1M   C1N     gd_34
  C1L   C1M   C1N   C1O     gd_34
  C1M   C1N   C1O   C1P     gd_34
  C1N   C1O   C1P   C1Q     gd_34
  C1O   C1P   C1Q   C1R     gd_34

[ OL4 ]
 [ atoms ]
   CA     C     0.27000     0
  OA1    OM    -0.63500     0
  OA2    OM    -0.63500     0
 HA11     H     0.00000     0
 HA21     H     0.00000     0
 HA12     H     0.00000     0
 HA22     H     0.00000     0
  C1B   CH2     0.00000     1  
  C1C   CH2     0.00000     1
  C1D   CH2     0.00000     2
  C1E   CH2     0.00000     2
  C1F   CH2     0.00000     3
  C1G   CH2     0.00000     3
  C1H   CH2     0.00000     4
  C1I   CR1     0.00000     4 ; double bond
  C1J   CR1     0.00000     5 ; double bond
  C1K   CH2     0.00000     5
  C1L   CH2     0.00000     6
  C1M   CH2     0.00000     6
  C1N   CH2     0.00000     7
  C1O   CH2     0.00000     7
  C1P   CH2     0.00000     8
  C1Q   CH2     0.00000     8
  C1R   CH3     0.00000     9
 [ bonds ]
   CA   OA1    gb_6    
   CA   OA2    gb_6
  OA1  HA11    gb_1    
  OA1  HA12    gb_1    
  OA2  HA21    gb_1    
  OA2  HA22    gb_1    
   CA   C1B    gb_27 
  C1B   C1C    gb_27
  C1C   C1D    gb_27
  C1D   C1E    gb_27
  C1E   C1F    gb_27
  C1F   C1G    gb_27
  C1G   C1H    gb_27
  C1H   C1I    gb_27
  C1I   C1J    gb_10
  C1J   C1K    gb_27
  C1K   C1L    gb_27
  C1L   C1M    gb_27
  C1M   C1N    gb_27
  C1N   C1O    gb_27
  C1O   C1P    gb_27
  C1P   C1Q    gb_27
  C1Q   C1R    gb_27
 [ angles ]
;  ai    aj    ak   gromos type
  C1B    CA   OA1     ga_22   
  C1B    CA   OA2     ga_22   
  OA1    CA   OA2     ga_38   
   CA   OA1  HA11     ga_12   
   CA   OA1  HA12     ga_12   
   CA   OA2  HA21     ga_12   
   CA   OA2  HA22     ga_12   
 HA11   OA1  HA12     ga_CtrHH
 HA21   OA2  HA22     ga_CtrHH
   CA   C1B   C1C     ga_15
  C1B   C1C   C1D     ga_15
  C1C   C1D   C1E     ga_15
  C1D   C1E   C1F     ga_15
  C1E   C1F   C1G     ga_15
  C1F   C1G   C1H     ga_15
  C1G   C1H   C1I     ga_15
  C1H   C1I   C1J     ga_27 ; double bond in Z configuration
  C1I   C1J   C1K     ga_27 ; double bond in Z configuration
  C1J   C1K   C1L     ga_15
  C1K   C1L   C1M     ga_15
  C1L   C1M   C1N     ga_15
  C1M   C1N   C1O     ga_15
  C1N   C1O   C1P     ga_15
  C1O   C1P   C1Q     ga_15
  C1P   C1Q   C1R     ga_15
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CA   OA1   OA2   C1B     gi_1    
  OA1    CA  HA11  HA12     gi_1   
  OA2    CA  HA21  HA22     gi_1   
  C1H   C1I   C1J   C1K     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  C1C   C1B    CA   OA1     gd_40   
  C1B    CA   OA1  HA11     gd_CTrCCOH    
  C1B    CA   OA2  HA21     gd_CTrCCOH    
   CA   C1B   C1C   C1D     gd_34
  C1B   C1C   C1D   C1E     gd_34
  C1C   C1D   C1E   C1F     gd_34
  C1D   C1E   C1F   C1G     gd_34
  C1E   C1F   C1G   C1H     gd_34
  C1F   C1G   C1H   C1I     gd_34
  C1G   C1H   C1I   C1J     gd_40 ; CHn-CHn-CR1=CR1
  C1I   C1J   C1K   C1L     gd_40 ; CHn-CHn-CR1=CR1
  C1J   C1K   C1L   C1M     gd_34
  C1K   C1L   C1M   C1N     gd_34
  C1L   C1M   C1N   C1O     gd_34
  C1M   C1N   C1O   C1P     gd_34
  C1N   C1O   C1P   C1Q     gd_34
  C1O   C1P   C1Q   C1R     gd_34

# Building block for acetic acid
;
[ AC0 ]
 [ atoms ]
   CA     C     0.33000     0
  OA1    OA    -0.28800     0
  OA2     O    -0.45000     0
 HA11     H     0.40800     0
 HA21     H     0.00000     0
 HA12     H     0.00000     0
 HA22     H     0.00000     0
   CB   CH3     0.00000     0  
 [ bonds ]
   CA   OA1    gb_13    
   CA   OA2    gb_5    
  OA1  HA11    gb_1    
  OA1  HA12    gb_1    
  OA2  HA21    gb_1    
  OA2  HA22    gb_1    
   CA    CB    gb_27 
 [ angles ]
;  ai    aj    ak   gromos type
   CB    CA   OA1     ga_19   
   CB    CA   OA2     ga_30   
  OA1    CA   OA2     ga_33   
   CA   OA1  HA11     ga_12   
   CA   OA1  HA12     ga_12   
   CA   OA2  HA21     ga_12   
   CA   OA2  HA22     ga_12   
 HA11   OA1  HA12     ga_CtrHH
 HA21   OA2  HA22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CA   OA1   OA2    CB     gi_1    
  OA1    CA  HA11  HA12     gi_1   
  OA2    CA  HA21  HA22     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   CB    CA   OA1  HA11     gd_CTrCCOH
   CB    CA   OA2  HA21     gd_CTrCCOH    

[ AC1 ]
 [ atoms ]
   CA     C     0.33000     0
  OA1     O    -0.45000     0
  OA2    OA    -0.28800     0
 HA11     H     0.00000     0
 HA21     H     0.40800     0
 HA12     H     0.00000     0
 HA22     H     0.00000     0
   CB   CH3     0.00000     0
 [ bonds ]
   CA   OA1    gb_5    
   CA   OA2    gb_13
  OA1  HA11    gb_1    
  OA1  HA12    gb_1    
  OA2  HA21    gb_1    
  OA2  HA22    gb_1    
   CA    CB    gb_27 
 [ angles ]
;  ai    aj    ak   gromos type
   CB    CA   OA1     ga_30   
   CB    CA   OA2     ga_19   
  OA1    CA   OA2     ga_33   
   CA   OA1  HA11     ga_12   
   CA   OA1  HA12     ga_12   
   CA   OA2  HA21     ga_12   
   CA   OA2  HA22     ga_12   
 HA11   OA1  HA12     ga_CtrHH
 HA21   OA2  HA22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CA   OA1   OA2    CB     gi_1    
  OA1    CA  HA11  HA12     gi_1   
  OA2    CA  HA21  HA22     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   CB    CA   OA1  HA11     gd_CTrCCOH    
   CB    CA   OA2  HA21     gd_CTrCCOH    

[ AC2 ]
 [ atoms ]
   CA     C     0.33000     0
  OA1    OA    -0.28800     0
  OA2     O    -0.45000     0
 HA11     H     0.00000     0
 HA21     H     0.00000     0
 HA12     H     0.40800     0
 HA22     H     0.00000     0
   CB   CH3     0.00000     0
 [ bonds ]
   CA   OA1    gb_13    
   CA   OA2    gb_5    
  OA1  HA11    gb_1    
  OA1  HA12    gb_1    
  OA2  HA21    gb_1    
  OA2  HA22    gb_1    
   CA    CB    gb_27 
 [ angles ]
;  ai    aj    ak   gromos type
   CB    CA   OA1     ga_19   
   CB    CA   OA2     ga_30   
  OA1    CA   OA2     ga_33   
   CA   OA1  HA11     ga_12   
   CA   OA1  HA12     ga_12   
   CA   OA2  HA21     ga_12   
   CA   OA2  HA22     ga_12   
 HA11   OA1  HA12     ga_CtrHH
 HA21   OA2  HA22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CA   OA1   OA2    CB     gi_1    
  OA1    CA  HA11  HA12     gi_1   
  OA2    CA  HA21  HA22     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   CB    CA   OA1  HA11     gd_CTrCCOH    
   CB    CA   OA2  HA21     gd_CTrCCOH   

[ AC3 ]
 [ atoms ]
   CA     C     0.33000     0
  OA1     O    -0.45000     0
  OA2    OA    -0.28800     0
 HA11     H     0.00000     0
 HA21     H     0.00000     0
 HA12     H     0.00000     0
 HA22     H     0.40800     0
   CB   CH3     0.00000     0  
 [ bonds ]
   CA   OA1    gb_5    
   CA   OA2    gb_13
  OA1  HA11    gb_1    
  OA1  HA12    gb_1    
  OA2  HA21    gb_1    
  OA2  HA22    gb_1    
   CA    CB    gb_27 
 [ angles ]
;  ai    aj    ak   gromos type
   CB    CA   OA1     ga_30   
   CB    CA   OA2     ga_19   
  OA1    CA   OA2     ga_33   
   CA   OA1  HA11     ga_12   
   CA   OA1  HA12     ga_12   
   CA   OA2  HA21     ga_12   
   CA   OA2  HA22     ga_12   
 HA11   OA1  HA12     ga_CtrHH
 HA21   OA2  HA22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CA   OA1   OA2    CB     gi_1    
  OA1    CA  HA11  HA12     gi_1   
  OA2    CA  HA21  HA22     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   CB    CA   OA1  HA11     gd_CTrCCOH    
   CB    CA   OA2  HA21     gd_CTrCCOH    

[ AC4 ]
 [ atoms ]
   CA     C     0.27000     0
  OA1    OM    -0.63500     0
  OA2    OM    -0.63500     0
 HA11     H     0.00000     0
 HA21     H     0.00000     0
 HA12     H     0.00000     0
 HA22     H     0.00000     0
   CB   CH3     0.00000     0  
 [ bonds ]
   CA   OA1    gb_6    
   CA   OA2    gb_6
  OA1  HA11    gb_1    
  OA1  HA12    gb_1    
  OA2  HA21    gb_1    
  OA2  HA22    gb_1    
   CA    CB    gb_27 
 [ angles ]
;  ai    aj    ak   gromos type
   CB    CA   OA1     ga_22   
   CB    CA   OA2     ga_22   
  OA1    CA   OA2     ga_38   
   CA   OA1  HA11     ga_12   
   CA   OA1  HA12     ga_12   
   CA   OA2  HA21     ga_12   
   CA   OA2  HA22     ga_12   
 HA11   OA1  HA12     ga_CtrHH
 HA21   OA2  HA22     ga_CtrHH
 [ impropers ]
;  ai    aj    ak    al   gromos type
   CA   OA1   OA2    CB     gi_1    
  OA1    CA  HA11  HA12     gi_1   
  OA2    CA  HA21  HA22     gi_1   
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   CB    CA   OA1  HA11     gd_CTrCCOH    
   CB    CA   OA2  HA21     gd_CTrCCOH    

[ MC0 ]
; DMPC  block used for CpHMD
 [ atoms ]
  CN1  CH3L     0.42000     0
  CN2  CH3L     0.42000     0
  CN3  CH3L     0.42000     0
  NTM    NL    -0.58000     0
   CA   CH2     0.32000     0
   CB   CH2     0.55000     1
   OA    OA    -0.74000     1
    P     P     1.71000     1
   OB   OAL    -0.68000     1
  HB1     H     0.44000     1
  HB2     H     0.00000     1
  HB3     H     0.00000     1
   OG    OL    -0.83000     1
  HG1     H     0.00000     1
  HG2     H     0.00000     1
  HG3     H     0.00000     1
   OD    OA    -0.45000     1
   CD   CH2     0.21000     2
   CE   CH1     0.42000     2
   OE    OE    -0.75000     2
  C1A     C     0.85000     2
  O1A     O    -0.73000     2
  C1B   CH2     0.00000     3
  C1C   CH2     0.00000     3
  C1D   CH2     0.00000     4
  C1E   CH2     0.00000     4
  C1F   CH2     0.00000     5
  C1G   CH2     0.00000     5
  C1H   CH2     0.00000     6
  C1I   CH2     0.00000     6
  C1J   CH2     0.00000     7
  C1K   CH2     0.00000     7
  C1L   CH2     0.00000     8
  C1M   CH2     0.00000     8
  C1N   CH3     0.00000     9
   CZ   CH2     0.41000    10
   OZ    OE    -0.56000    10
  C2A     C     0.83000    10
  O2A     O    -0.68000    10
  C2B   CH2     0.00000    11
  C2C   CH2     0.00000    11
  C2D   CH2     0.00000    12
  C2E   CH2     0.00000    12
  C2F   CH2     0.00000    13
  C2G   CH2     0.00000    13
  C2H   CH2     0.00000    14
  C2I   CH2     0.00000    14
  C2J   CH2     0.00000    15
  C2K   CH2     0.00000    15
  C2L   CH2     0.00000    16
  C2M   CH2     0.00000    16
  C2N   CH3     0.00000    17
 [ bonds ]
;  ai    aj funct
  CN1   NTM    gb_21
  CN2   NTM    gb_21
  CN3   NTM    gb_21
  NTM    CA    gb_21
   CA    CB    gb_27
   CB    OA    gb_18
   OA     P    gb_28
    P    OB    gb_28    ; Bond changed (24 -> 28) for the protonated form
    P    OG    gb_24
    P    OD    gb_28
   OB   HB1    gb_1
   OB   HB2    gb_1
   OB   HB3    gb_1
   OG   HG1    gb_1
   OG   HG2    gb_1
   OG   HG3    gb_1
   OD    CD    gb_18
   CD    CE    gb_27
   CE    OE    gb_18
   CE    CZ    gb_27
   OE   C1A    gb_10
  C1A   O1A    gb_5 
  C1A   C1B    gb_23 
  C1B   C1C    gb_27
  C1C   C1D    gb_27
  C1D   C1E    gb_27
  C1E   C1F    gb_27
  C1F   C1G    gb_27
  C1G   C1H    gb_27
  C1H   C1I    gb_27
  C1I   C1J    gb_27
  C1J   C1K    gb_27
  C1K   C1L    gb_27
  C1L   C1M    gb_27
  C1M   C1N    gb_27
   CZ    OZ    gb_18
   OZ   C2A    gb_10
  C2A   O2A    gb_5 
  C2A   C2B    gb_23
  C2B   C2C    gb_27
  C2C   C2D    gb_27
  C2D   C2E    gb_27
  C2E   C2F    gb_27
  C2F   C2G    gb_27
  C2G   C2H    gb_27
  C2H   C2I    gb_27
  C2I   C2J    gb_27
  C2J   C2K    gb_27
  C2K   C2L    gb_27
  C2L   C2M    gb_27
  C2M   C2N    gb_27
 [ exclusions ]
;  ai    aj
   OA   HB1
   OA   HB2
   OA   HB3
   OA   HG1
   OA   HG2
   OA   HG3
   OG   HB1
   OG   HB2
   OG   HB3
   OB   HG1
   OB   HG2
   OB   HG3
   OD   HB1
   OD   HB2
   OD   HB3
   OD   HG1
   OD   HG2
   OD   HG3
 [ angles ]
;  ai    aj    ak funct
  CN1   NTM   CN2    ga_13
  CN1   NTM   CN3    ga_13
  CN1   NTM    CA    ga_13
  CN2   NTM   CN3    ga_13
  CN2   NTM    CA    ga_13
  CN3   NTM    CA    ga_13
  NTM    CA    CB    ga_15
   CA    CB    OA    ga_15
   CB    OA    P     ga_26
   OA     P    OB    ga_5    ; Angle changed (14 -> 5) for the protonated form
   OA     P    OG    ga_14
   OA     P    OD    ga_5
    P    OB   HB1    ga_12
    P    OB   HB2    ga_12
    P    OB   HB3    ga_12
  HB1    OB   HB2    ga_10
  HB1    OB   HB3    ga_10
  HB2    OB   HB3    ga_10
    P    OG   HG1    ga_12
    P    OG   HG2    ga_12
    P    OG   HG3    ga_12
  HG1    OG   HG2    ga_10
  HG1    OG   HG3    ga_10
  HG2    OG   HG3    ga_10
    P    OD    CD    ga_26
   OB     P    OG    ga_14   ; Angle changed (29 -> 14) for the protonated form
   OB     P    OD    ga_5    ; Angle changed (14 -> 5) for the protonated form
   OG     P    OD    ga_14
   OD    CD    CE    ga_15
   CD    CE    OE    ga_13
   CD    CE    CZ    ga_13
   CE    OE   C1A    ga_22 
   CE    CZ    OZ    ga_15
   OE    CE    CZ    ga_13
   OE   C1A   O1A    ga_31 
   OE   C1A   C1B    ga_16 
  C1A   C1B   C1C    ga_15
  O1A   C1A   C1B    ga_35
  C1B   C1C   C1D    ga_15
  C1C   C1D   C1E    ga_15
  C1D   C1E   C1F    ga_15
  C1E   C1F   C1G    ga_15
  C1F   C1G   C1H    ga_15
  C1G   C1H   C1I    ga_15
  C1H   C1I   C1J    ga_15
  C1I   C1J   C1K    ga_15
  C1J   C1K   C1L    ga_15
  C1K   C1L   C1M    ga_15
  C1L   C1M   C1N    ga_15
   CZ    OZ   C2A    ga_22 
   OZ   C2A   O2A    ga_31 
   OZ   C2A   C2B    ga_16 
  C2A   C2B   C2C    ga_15
  O2A   C2A   C2B    ga_35
  C2B   C2C   C2D    ga_15
  C2C   C2D   C2E    ga_15
  C2D   C2E   C2F    ga_15
  C2E   C2F   C2G    ga_15
  C2F   C2G   C2H    ga_15
  C2G   C2H   C2I    ga_15
  C2H   C2I   C2J    ga_15
  C2I   C2J   C2K    ga_15
  C2J   C2K   C2L    ga_15
  C2K   C2L   C2M    ga_15
  C2L   C2M   C2N    ga_15
 [ impropers ]
;  ai    aj    ak    al funct
   CE    OE    CZ    CD     gi_2  
  C1A    OE   O1A   C1B     gi_1
  C2A    OZ   O2A   C2B     gi_1
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
  CN1   NTM    CA    CB     gd_29
  NTM    CA    CB    OA     gd_4
  NTM    CA    CB    OA     gd_36
   CA    CB    OA     P     gd_29
   CB    OA     P    OD     gd_20  
   CB    OA     P    OD     gd_27
   OA     P    OD    CD     gd_20
   OA     P    OD    CD     gd_27
   OB     P    OG   HG1     gd_29 ; dihedral only on one HG
   OG     P    OB   HB1     gd_29 ; dihedral only on one HB
    P    OD    CD    CE     gd_29
   OD    CD    CE    CZ     gd_34
   CD    CE    OE   C1A     gd_29
   CD    CE    CZ    OZ     gd_34
   CE    OE   C1A   C1B     gd_13  
   CE    CZ    OZ   C2A     gd_29
   OE   C1A   C1B   C1C     gd_40
  C1A   C1B   C1C   C1D     gd_34
  C1B   C1C   C1D   C1E     gd_34
  C1C   C1D   C1E   C1F     gd_34
  C1D   C1E   C1F   C1G     gd_34
  C1E   C1F   C1G   C1H     gd_34
  C1F   C1G   C1H   C1I     gd_34
  C1G   C1H   C1I   C1J     gd_34
  C1H   C1I   C1J   C1K     gd_34
  C1I   C1J   C1K   C1L     gd_34
  C1J   C1K   C1L   C1M     gd_34
  C1K   C1L   C1M   C1N     gd_34
   CZ    OZ   C2A   C2B     gd_13 
   OZ   C2A   C2B   C2C     gd_40  
  C2A   C2B   C2C   C2D     gd_34
  C2B   C2C   C2D   C2E     gd_34
  C2C   C2D   C2E   C2F     gd_34
  C2D   C2E   C2F   C2G     gd_34
  C2E   C2F   C2G   C2H     gd_34
  C2F   C2G   C2H   C2I     gd_34
  C2G   C2H   C2I   C2J     gd_34
  C2H   C2I   C2J   C2K     gd_34
  C2I   C2J   C2K   C2L     gd_34
  C2J   C2K   C2L   C2M     gd_34
  C2K   C2L   C2M   C2N     gd_34

[ MC1 ]
 [ atoms ]
  CN1  CH3L     0.42000     0
  CN2  CH3L     0.42000     0
  CN3  CH3L     0.42000     0
  NTM    NL    -0.58000     0
   CA   CH2     0.32000     0
   CB   CH2     0.55000     1
   OA    OA    -0.74000     1
    P     P     1.71000     1
   OB   OAL    -0.68000     1
  HB1     H     0.00000     1
  HB2     H     0.44000     1
  HB3     H     0.00000     1
   OG    OL    -0.83000     1
  HG1     H     0.00000     1
  HG2     H     0.00000     1
  HG3     H     0.00000     1
   OD    OA    -0.45000     1
   CD   CH2     0.21000     2
   CE   CH1     0.42000     2
   OE    OE    -0.75000     2
  C1A     C     0.85000     2
  O1A     O    -0.73000     2
  C1B   CH2     0.00000     3
  C1C   CH2     0.00000     3
  C1D   CH2     0.00000     4
  C1E   CH2     0.00000     4
  C1F   CH2     0.00000     5
  C1G   CH2     0.00000     5
  C1H   CH2     0.00000     6
  C1I   CH2     0.00000     6
  C1J   CH2     0.00000     7
  C1K   CH2     0.00000     7
  C1L   CH2     0.00000     8
  C1M   CH2     0.00000     8
  C1N   CH3     0.00000     9
   CZ   CH2     0.41000    10
   OZ    OE    -0.56000    10
  C2A     C     0.83000    10
  O2A     O    -0.68000    10
  C2B   CH2     0.00000    11
  C2C   CH2     0.00000    11
  C2D   CH2     0.00000    12
  C2E   CH2     0.00000    12
  C2F   CH2     0.00000    13
  C2G   CH2     0.00000    13
  C2H   CH2     0.00000    14
  C2I   CH2     0.00000    14
  C2J   CH2     0.00000    15
  C2K   CH2     0.00000    15
  C2L   CH2     0.00000    16
  C2M   CH2     0.00000    16
  C2N   CH3     0.00000    17
 [ bonds ]
;  ai    aj funct
  CN1   NTM    gb_21
  CN2   NTM    gb_21
  CN3   NTM    gb_21
  NTM    CA    gb_21
   CA    CB    gb_27
   CB    OA    gb_18
   OA     P    gb_28
    P    OB    gb_28    ; Bond changed (24 -> 28) for the protonated form
    P    OG    gb_24
    P    OD    gb_28
   OB   HB1    gb_1
   OB   HB2    gb_1
   OB   HB3    gb_1
   OG   HG1    gb_1
   OG   HG2    gb_1
   OG   HG3    gb_1
   OD    CD    gb_18
   CD    CE    gb_27
   CE    OE    gb_18
   CE    CZ    gb_27
   OE   C1A    gb_10
  C1A   O1A    gb_5 
  C1A   C1B    gb_23 
  C1B   C1C    gb_27
  C1C   C1D    gb_27
  C1D   C1E    gb_27
  C1E   C1F    gb_27
  C1F   C1G    gb_27
  C1G   C1H    gb_27
  C1H   C1I    gb_27
  C1I   C1J    gb_27
  C1J   C1K    gb_27
  C1K   C1L    gb_27
  C1L   C1M    gb_27
  C1M   C1N    gb_27
   CZ    OZ    gb_18
   OZ   C2A    gb_10
  C2A   O2A    gb_5 
  C2A   C2B    gb_23
  C2B   C2C    gb_27
  C2C   C2D    gb_27
  C2D   C2E    gb_27
  C2E   C2F    gb_27
  C2F   C2G    gb_27
  C2G   C2H    gb_27
  C2H   C2I    gb_27
  C2I   C2J    gb_27
  C2J   C2K    gb_27
  C2K   C2L    gb_27
  C2L   C2M    gb_27
  C2M   C2N    gb_27
 [ exclusions ]
;  ai    aj
   OA   HB1
   OA   HB2
   OA   HB3
   OA   HG1
   OA   HG2
   OA   HG3
   OG   HB1
   OG   HB2
   OG   HB3
   OB   HG1
   OB   HG2
   OB   HG3
   OD   HB1
   OD   HB2
   OD   HB3
   OD   HG1
   OD   HG2
   OD   HG3
 [ angles ]
;  ai    aj    ak funct
  CN1   NTM   CN2    ga_13
  CN1   NTM   CN3    ga_13
  CN1   NTM    CA    ga_13
  CN2   NTM   CN3    ga_13
  CN2   NTM    CA    ga_13
  CN3   NTM    CA    ga_13
  NTM    CA    CB    ga_15
   CA    CB    OA    ga_15
   CB    OA    P     ga_26
   OA     P    OB    ga_5    ; Angle changed (14 -> 5) for the protonated form
   OA     P    OG    ga_14
   OA     P    OD    ga_5
    P    OB   HB1    ga_12
    P    OB   HB2    ga_12
    P    OB   HB3    ga_12
  HB1    OB   HB2    ga_10
  HB1    OB   HB3    ga_10
  HB2    OB   HB3    ga_10
    P    OG   HG1    ga_12
    P    OG   HG2    ga_12
    P    OG   HG3    ga_12
  HG1    OG   HG2    ga_10
  HG1    OG   HG3    ga_10
  HG2    OG   HG3    ga_10
    P    OD    CD    ga_26
   OB     P    OG    ga_14   ; Angle changed (29 -> 14) for the protonated form
   OB     P    OD    ga_5    ; Angle changed (14 -> 5) for the protonated form
   OG     P    OD    ga_14
   OD    CD    CE    ga_15
   CD    CE    OE    ga_13
   CD    CE    CZ    ga_13
   CE    OE   C1A    ga_22 
   CE    CZ    OZ    ga_15
   OE    CE    CZ    ga_13
   OE   C1A   O1A    ga_31 
   OE   C1A   C1B    ga_16 
  C1A   C1B   C1C    ga_15
  O1A   C1A   C1B    ga_35
  C1B   C1C   C1D    ga_15
  C1C   C1D   C1E    ga_15
  C1D   C1E   C1F    ga_15
  C1E   C1F   C1G    ga_15
  C1F   C1G   C1H    ga_15
  C1G   C1H   C1I    ga_15
  C1H   C1I   C1J    ga_15
  C1I   C1J   C1K    ga_15
  C1J   C1K   C1L    ga_15
  C1K   C1L   C1M    ga_15
  C1L   C1M   C1N    ga_15
   CZ    OZ   C2A    ga_22 
   OZ   C2A   O2A    ga_31 
   OZ   C2A   C2B    ga_16 
  C2A   C2B   C2C    ga_15
  O2A   C2A   C2B    ga_35
  C2B   C2C   C2D    ga_15
  C2C   C2D   C2E    ga_15
  C2D   C2E   C2F    ga_15
  C2E   C2F   C2G    ga_15
  C2F   C2G   C2H    ga_15
  C2G   C2H   C2I    ga_15
  C2H   C2I   C2J    ga_15
  C2I   C2J   C2K    ga_15
  C2J   C2K   C2L    ga_15
  C2K   C2L   C2M    ga_15
  C2L   C2M   C2N    ga_15
 [ impropers ]
;  ai    aj    ak    al funct
   CE    OE    CZ    CD     gi_2  
  C1A    OE   O1A   C1B     gi_1
  C2A    OZ   O2A   C2B     gi_1
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
  CN1   NTM    CA    CB     gd_29
  NTM    CA    CB    OA     gd_4
  NTM    CA    CB    OA     gd_36
   CA    CB    OA     P     gd_29
   CB    OA     P    OD     gd_20  
   CB    OA     P    OD     gd_27
   OA     P    OD    CD     gd_20
   OA     P    OD    CD     gd_27
   OB     P    OG   HG1     gd_29 ; dihedral only on one HG
   OG     P    OB   HB1     gd_29 ; dihedral only on one HB
    P    OD    CD    CE     gd_29
   OD    CD    CE    CZ     gd_34
   CD    CE    OE   C1A     gd_29
   CD    CE    CZ    OZ     gd_34
   CE    OE   C1A   C1B     gd_13  
   CE    CZ    OZ   C2A     gd_29
   OE   C1A   C1B   C1C     gd_40
  C1A   C1B   C1C   C1D     gd_34
  C1B   C1C   C1D   C1E     gd_34
  C1C   C1D   C1E   C1F     gd_34
  C1D   C1E   C1F   C1G     gd_34
  C1E   C1F   C1G   C1H     gd_34
  C1F   C1G   C1H   C1I     gd_34
  C1G   C1H   C1I   C1J     gd_34
  C1H   C1I   C1J   C1K     gd_34
  C1I   C1J   C1K   C1L     gd_34
  C1J   C1K   C1L   C1M     gd_34
  C1K   C1L   C1M   C1N     gd_34
   CZ    OZ   C2A   C2B     gd_13 
   OZ   C2A   C2B   C2C     gd_40  
  C2A   C2B   C2C   C2D     gd_34
  C2B   C2C   C2D   C2E     gd_34
  C2C   C2D   C2E   C2F     gd_34
  C2D   C2E   C2F   C2G     gd_34
  C2E   C2F   C2G   C2H     gd_34
  C2F   C2G   C2H   C2I     gd_34
  C2G   C2H   C2I   C2J     gd_34
  C2H   C2I   C2J   C2K     gd_34
  C2I   C2J   C2K   C2L     gd_34
  C2J   C2K   C2L   C2M     gd_34
  C2K   C2L   C2M   C2N     gd_34

[ MC2 ]
 [ atoms ]
  CN1  CH3L     0.42000     0
  CN2  CH3L     0.42000     0
  CN3  CH3L     0.42000     0
  NTM    NL    -0.58000     0
   CA   CH2     0.32000     0
   CB   CH2     0.55000     1
   OA    OA    -0.74000     1
    P     P     1.71000     1
   OB   OAL    -0.68000     1
  HB1     H     0.00000     1
  HB2     H     0.00000     1
  HB3     H     0.44000     1
   OG    OL    -0.83000     1
  HG1     H     0.00000     1
  HG2     H     0.00000     1
  HG3     H     0.00000     1
   OD    OA    -0.45000     1
   CD   CH2     0.21000     2
   CE   CH1     0.42000     2
   OE    OE    -0.75000     2
  C1A     C     0.85000     2
  O1A     O    -0.73000     2
  C1B   CH2     0.00000     3
  C1C   CH2     0.00000     3
  C1D   CH2     0.00000     4
  C1E   CH2     0.00000     4
  C1F   CH2     0.00000     5
  C1G   CH2     0.00000     5
  C1H   CH2     0.00000     6
  C1I   CH2     0.00000     6
  C1J   CH2     0.00000     7
  C1K   CH2     0.00000     7
  C1L   CH2     0.00000     8
  C1M   CH2     0.00000     8
  C1N   CH3     0.00000     9
   CZ   CH2     0.41000    10
   OZ    OE    -0.56000    10
  C2A     C     0.83000    10
  O2A     O    -0.68000    10
  C2B   CH2     0.00000    11
  C2C   CH2     0.00000    11
  C2D   CH2     0.00000    12
  C2E   CH2     0.00000    12
  C2F   CH2     0.00000    13
  C2G   CH2     0.00000    13
  C2H   CH2     0.00000    14
  C2I   CH2     0.00000    14
  C2J   CH2     0.00000    15
  C2K   CH2     0.00000    15
  C2L   CH2     0.00000    16
  C2M   CH2     0.00000    16
  C2N   CH3     0.00000    17
 [ bonds ]
;  ai    aj funct
  CN1   NTM    gb_21
  CN2   NTM    gb_21
  CN3   NTM    gb_21
  NTM    CA    gb_21
   CA    CB    gb_27
   CB    OA    gb_18
   OA     P    gb_28
    P    OB    gb_28    ; Bond changed (24 -> 28) for the protonated form
    P    OG    gb_24
    P    OD    gb_28
   OB   HB1    gb_1
   OB   HB2    gb_1
   OB   HB3    gb_1
   OG   HG1    gb_1
   OG   HG2    gb_1
   OG   HG3    gb_1
   OD    CD    gb_18
   CD    CE    gb_27
   CE    OE    gb_18
   CE    CZ    gb_27
   OE   C1A    gb_10
  C1A   O1A    gb_5 
  C1A   C1B    gb_23 
  C1B   C1C    gb_27
  C1C   C1D    gb_27
  C1D   C1E    gb_27
  C1E   C1F    gb_27
  C1F   C1G    gb_27
  C1G   C1H    gb_27
  C1H   C1I    gb_27
  C1I   C1J    gb_27
  C1J   C1K    gb_27
  C1K   C1L    gb_27
  C1L   C1M    gb_27
  C1M   C1N    gb_27
   CZ    OZ    gb_18
   OZ   C2A    gb_10
  C2A   O2A    gb_5 
  C2A   C2B    gb_23
  C2B   C2C    gb_27
  C2C   C2D    gb_27
  C2D   C2E    gb_27
  C2E   C2F    gb_27
  C2F   C2G    gb_27
  C2G   C2H    gb_27
  C2H   C2I    gb_27
  C2I   C2J    gb_27
  C2J   C2K    gb_27
  C2K   C2L    gb_27
  C2L   C2M    gb_27
  C2M   C2N    gb_27
 [ exclusions ]
;  ai    aj
   OA   HB1
   OA   HB2
   OA   HB3
   OA   HG1
   OA   HG2
   OA   HG3
   OG   HB1
   OG   HB2
   OG   HB3
   OB   HG1
   OB   HG2
   OB   HG3
   OD   HB1
   OD   HB2
   OD   HB3
   OD   HG1
   OD   HG2
   OD   HG3
 [ angles ]
;  ai    aj    ak funct
  CN1   NTM   CN2    ga_13
  CN1   NTM   CN3    ga_13
  CN1   NTM    CA    ga_13
  CN2   NTM   CN3    ga_13
  CN2   NTM    CA    ga_13
  CN3   NTM    CA    ga_13
  NTM    CA    CB    ga_15
   CA    CB    OA    ga_15
   CB    OA    P     ga_26
   OA     P    OB    ga_5    ; Angle changed (14 -> 5) for the protonated form
   OA     P    OG    ga_14
   OA     P    OD    ga_5
    P    OB   HB1    ga_12
    P    OB   HB2    ga_12
    P    OB   HB3    ga_12
  HB1    OB   HB2    ga_10
  HB1    OB   HB3    ga_10
  HB2    OB   HB3    ga_10
    P    OG   HG1    ga_12
    P    OG   HG2    ga_12
    P    OG   HG3    ga_12
  HG1    OG   HG2    ga_10
  HG1    OG   HG3    ga_10
  HG2    OG   HG3    ga_10
    P    OD    CD    ga_26
   OB     P    OG    ga_14   ; Angle changed (29 -> 14) for the protonated form
   OB     P    OD    ga_5    ; Angle changed (14 -> 5) for the protonated form
   OG     P    OD    ga_14
   OD    CD    CE    ga_15
   CD    CE    OE    ga_13
   CD    CE    CZ    ga_13
   CE    OE   C1A    ga_22 
   CE    CZ    OZ    ga_15
   OE    CE    CZ    ga_13
   OE   C1A   O1A    ga_31 
   OE   C1A   C1B    ga_16 
  C1A   C1B   C1C    ga_15
  O1A   C1A   C1B    ga_35
  C1B   C1C   C1D    ga_15
  C1C   C1D   C1E    ga_15
  C1D   C1E   C1F    ga_15
  C1E   C1F   C1G    ga_15
  C1F   C1G   C1H    ga_15
  C1G   C1H   C1I    ga_15
  C1H   C1I   C1J    ga_15
  C1I   C1J   C1K    ga_15
  C1J   C1K   C1L    ga_15
  C1K   C1L   C1M    ga_15
  C1L   C1M   C1N    ga_15
   CZ    OZ   C2A    ga_22 
   OZ   C2A   O2A    ga_31 
   OZ   C2A   C2B    ga_16 
  C2A   C2B   C2C    ga_15
  O2A   C2A   C2B    ga_35
  C2B   C2C   C2D    ga_15
  C2C   C2D   C2E    ga_15
  C2D   C2E   C2F    ga_15
  C2E   C2F   C2G    ga_15
  C2F   C2G   C2H    ga_15
  C2G   C2H   C2I    ga_15
  C2H   C2I   C2J    ga_15
  C2I   C2J   C2K    ga_15
  C2J   C2K   C2L    ga_15
  C2K   C2L   C2M    ga_15
  C2L   C2M   C2N    ga_15
 [ impropers ]
;  ai    aj    ak    al funct
   CE    OE    CZ    CD     gi_2  
  C1A    OE   O1A   C1B     gi_1
  C2A    OZ   O2A   C2B     gi_1
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
  CN1   NTM    CA    CB     gd_29
  NTM    CA    CB    OA     gd_4
  NTM    CA    CB    OA     gd_36
   CA    CB    OA     P     gd_29
   CB    OA     P    OD     gd_20  
   CB    OA     P    OD     gd_27
   OA     P    OD    CD     gd_20
   OA     P    OD    CD     gd_27
   OB     P    OG   HG1     gd_29 ; dihedral only on one HG
   OG     P    OB   HB1     gd_29 ; dihedral only on one HB
    P    OD    CD    CE     gd_29
   OD    CD    CE    CZ     gd_34
   CD    CE    OE   C1A     gd_29
   CD    CE    CZ    OZ     gd_34
   CE    OE   C1A   C1B     gd_13  
   CE    CZ    OZ   C2A     gd_29
   OE   C1A   C1B   C1C     gd_40
  C1A   C1B   C1C   C1D     gd_34
  C1B   C1C   C1D   C1E     gd_34
  C1C   C1D   C1E   C1F     gd_34
  C1D   C1E   C1F   C1G     gd_34
  C1E   C1F   C1G   C1H     gd_34
  C1F   C1G   C1H   C1I     gd_34
  C1G   C1H   C1I   C1J     gd_34
  C1H   C1I   C1J   C1K     gd_34
  C1I   C1J   C1K   C1L     gd_34
  C1J   C1K   C1L   C1M     gd_34
  C1K   C1L   C1M   C1N     gd_34
   CZ    OZ   C2A   C2B     gd_13 
   OZ   C2A   C2B   C2C     gd_40  
  C2A   C2B   C2C   C2D     gd_34
  C2B   C2C   C2D   C2E     gd_34
  C2C   C2D   C2E   C2F     gd_34
  C2D   C2E   C2F   C2G     gd_34
  C2E   C2F   C2G   C2H     gd_34
  C2F   C2G   C2H   C2I     gd_34
  C2G   C2H   C2I   C2J     gd_34
  C2H   C2I   C2J   C2K     gd_34
  C2I   C2J   C2K   C2L     gd_34
  C2J   C2K   C2L   C2M     gd_34
  C2K   C2L   C2M   C2N     gd_34

[ MC3 ]
 [ atoms ]
  CN1  CH3L     0.42000     0
  CN2  CH3L     0.42000     0
  CN3  CH3L     0.42000     0
  NTM    NL    -0.58000     0
   CA   CH2     0.32000     0
   CB   CH2     0.55000     1
   OA    OA    -0.74000     1
    P     P     1.71000     1
   OB    OL    -0.83000     1
  HB1     H     0.00000     1
  HB2     H     0.00000     1
  HB3     H     0.00000     1
   OG   OAL    -0.68000     1
  HG1     H     0.44000     1
  HG2     H     0.00000     1
  HG3     H     0.00000     1
   OD    OA    -0.45000     1
   CD   CH2     0.21000     2
   CE   CH1     0.42000     2
   OE    OE    -0.75000     2
  C1A     C     0.85000     2
  O1A     O    -0.73000     2
  C1B   CH2     0.00000     3
  C1C   CH2     0.00000     3
  C1D   CH2     0.00000     4
  C1E   CH2     0.00000     4
  C1F   CH2     0.00000     5
  C1G   CH2     0.00000     5
  C1H   CH2     0.00000     6
  C1I   CH2     0.00000     6
  C1J   CH2     0.00000     7
  C1K   CH2     0.00000     7
  C1L   CH2     0.00000     8
  C1M   CH2     0.00000     8
  C1N   CH3     0.00000     9
   CZ   CH2     0.41000    10
   OZ    OE    -0.56000    10
  C2A     C     0.83000    10
  O2A     O    -0.68000    10
  C2B   CH2     0.00000    11
  C2C   CH2     0.00000    11
  C2D   CH2     0.00000    12
  C2E   CH2     0.00000    12
  C2F   CH2     0.00000    13
  C2G   CH2     0.00000    13
  C2H   CH2     0.00000    14
  C2I   CH2     0.00000    14
  C2J   CH2     0.00000    15
  C2K   CH2     0.00000    15
  C2L   CH2     0.00000    16
  C2M   CH2     0.00000    16
  C2N   CH3     0.00000    17
 [ bonds ]
;  ai    aj funct
  CN1   NTM    gb_21
  CN2   NTM    gb_21
  CN3   NTM    gb_21
  NTM    CA    gb_21
   CA    CB    gb_27
   CB    OA    gb_18
   OA     P    gb_28
    P    OB    gb_24
    P    OG    gb_28    ; Bond changed (24 -> 28) for the protonated form
    P    OD    gb_28
   OB   HB1    gb_1
   OB   HB2    gb_1
   OB   HB3    gb_1
   OG   HG1    gb_1
   OG   HG2    gb_1
   OG   HG3    gb_1
   OD    CD    gb_18
   CD    CE    gb_27
   CE    OE    gb_18
   CE    CZ    gb_27
   OE   C1A    gb_10
  C1A   O1A    gb_5 
  C1A   C1B    gb_23 
  C1B   C1C    gb_27
  C1C   C1D    gb_27
  C1D   C1E    gb_27
  C1E   C1F    gb_27
  C1F   C1G    gb_27
  C1G   C1H    gb_27
  C1H   C1I    gb_27
  C1I   C1J    gb_27
  C1J   C1K    gb_27
  C1K   C1L    gb_27
  C1L   C1M    gb_27
  C1M   C1N    gb_27
   CZ    OZ    gb_18
   OZ   C2A    gb_10
  C2A   O2A    gb_5 
  C2A   C2B    gb_23
  C2B   C2C    gb_27
  C2C   C2D    gb_27
  C2D   C2E    gb_27
  C2E   C2F    gb_27
  C2F   C2G    gb_27
  C2G   C2H    gb_27
  C2H   C2I    gb_27
  C2I   C2J    gb_27
  C2J   C2K    gb_27
  C2K   C2L    gb_27
  C2L   C2M    gb_27
  C2M   C2N    gb_27
 [ exclusions ]
;  ai    aj
   OA   HB1
   OA   HB2
   OA   HB3
   OA   HG1
   OA   HG2
   OA   HG3
   OG   HB1
   OG   HB2
   OG   HB3
   OB   HG1
   OB   HG2
   OB   HG3
   OD   HB1
   OD   HB2
   OD   HB3
   OD   HG1
   OD   HG2
   OD   HG3
 [ angles ]
;  ai    aj    ak funct
  CN1   NTM   CN2    ga_13
  CN1   NTM   CN3    ga_13
  CN1   NTM    CA    ga_13
  CN2   NTM   CN3    ga_13
  CN2   NTM    CA    ga_13
  CN3   NTM    CA    ga_13
  NTM    CA    CB    ga_15
   CA    CB    OA    ga_15
   CB    OA    P     ga_26
   OA     P    OB    ga_14
   OA     P    OG    ga_5    ; Angle changed (14 -> 5) for the protonated form
   OA     P    OD    ga_5
    P    OB   HB1    ga_12
    P    OB   HB2    ga_12
    P    OB   HB3    ga_12
  HB1    OB   HB2    ga_10
  HB1    OB   HB3    ga_10
  HB2    OB   HB3    ga_10
    P    OG   HG1    ga_12
    P    OG   HG2    ga_12
    P    OG   HG3    ga_12
  HG1    OG   HG2    ga_10
  HG1    OG   HG3    ga_10
  HG2    OG   HG3    ga_10
    P    OD    CD    ga_26
   OB     P    OG    ga_14   ; Angle changed (29 -> 14) for the protonated form
   OB     P    OD    ga_14
   OG     P    OD    ga_5    ; Angle changed (14 -> 5) for the protonated form
   OD    CD    CE    ga_15
   CD    CE    OE    ga_13
   CD    CE    CZ    ga_13
   CE    OE   C1A    ga_22 
   CE    CZ    OZ    ga_15
   OE    CE    CZ    ga_13
   OE   C1A   O1A    ga_31 
   OE   C1A   C1B    ga_16 
  C1A   C1B   C1C    ga_15
  O1A   C1A   C1B    ga_35
  C1B   C1C   C1D    ga_15
  C1C   C1D   C1E    ga_15
  C1D   C1E   C1F    ga_15
  C1E   C1F   C1G    ga_15
  C1F   C1G   C1H    ga_15
  C1G   C1H   C1I    ga_15
  C1H   C1I   C1J    ga_15
  C1I   C1J   C1K    ga_15
  C1J   C1K   C1L    ga_15
  C1K   C1L   C1M    ga_15
  C1L   C1M   C1N    ga_15
   CZ    OZ   C2A    ga_22 
   OZ   C2A   O2A    ga_31 
   OZ   C2A   C2B    ga_16 
  C2A   C2B   C2C    ga_15
  O2A   C2A   C2B    ga_35
  C2B   C2C   C2D    ga_15
  C2C   C2D   C2E    ga_15
  C2D   C2E   C2F    ga_15
  C2E   C2F   C2G    ga_15
  C2F   C2G   C2H    ga_15
  C2G   C2H   C2I    ga_15
  C2H   C2I   C2J    ga_15
  C2I   C2J   C2K    ga_15
  C2J   C2K   C2L    ga_15
  C2K   C2L   C2M    ga_15
  C2L   C2M   C2N    ga_15
 [ impropers ]
;  ai    aj    ak    al funct
   CE    OE    CZ    CD     gi_2  
  C1A    OE   O1A   C1B     gi_1
  C2A    OZ   O2A   C2B     gi_1
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
  CN1   NTM    CA    CB     gd_29
  NTM    CA    CB    OA     gd_4
  NTM    CA    CB    OA     gd_36
   CA    CB    OA     P     gd_29
   CB    OA     P    OD     gd_20  
   CB    OA     P    OD     gd_27
   OA     P    OD    CD     gd_20
   OA     P    OD    CD     gd_27
   OB     P    OG   HG1     gd_29 ; dihedral only on one HG
   OG     P    OB   HB1     gd_29 ; dihedral only on one HB
    P    OD    CD    CE     gd_29
   OD    CD    CE    CZ     gd_34
   CD    CE    OE   C1A     gd_29
   CD    CE    CZ    OZ     gd_34
   CE    OE   C1A   C1B     gd_13  
   CE    CZ    OZ   C2A     gd_29
   OE   C1A   C1B   C1C     gd_40
  C1A   C1B   C1C   C1D     gd_34
  C1B   C1C   C1D   C1E     gd_34
  C1C   C1D   C1E   C1F     gd_34
  C1D   C1E   C1F   C1G     gd_34
  C1E   C1F   C1G   C1H     gd_34
  C1F   C1G   C1H   C1I     gd_34
  C1G   C1H   C1I   C1J     gd_34
  C1H   C1I   C1J   C1K     gd_34
  C1I   C1J   C1K   C1L     gd_34
  C1J   C1K   C1L   C1M     gd_34
  C1K   C1L   C1M   C1N     gd_34
   CZ    OZ   C2A   C2B     gd_13 
   OZ   C2A   C2B   C2C     gd_40  
  C2A   C2B   C2C   C2D     gd_34
  C2B   C2C   C2D   C2E     gd_34
  C2C   C2D   C2E   C2F     gd_34
  C2D   C2E   C2F   C2G     gd_34
  C2E   C2F   C2G   C2H     gd_34
  C2F   C2G   C2H   C2I     gd_34
  C2G   C2H   C2I   C2J     gd_34
  C2H   C2I   C2J   C2K     gd_34
  C2I   C2J   C2K   C2L     gd_34
  C2J   C2K   C2L   C2M     gd_34
  C2K   C2L   C2M   C2N     gd_34

[ MC4 ]
 [ atoms ]
  CN1  CH3L     0.42000     0
  CN2  CH3L     0.42000     0
  CN3  CH3L     0.42000     0
  NTM    NL    -0.58000     0
   CA   CH2     0.32000     0
   CB   CH2     0.55000     1
   OA    OA    -0.74000     1
    P     P     1.71000     1
   OB    OL    -0.83000     1
  HB1     H     0.00000     1
  HB2     H     0.00000     1
  HB3     H     0.00000     1
   OG   OAL    -0.68000     1
  HG1     H     0.00000     1
  HG2     H     0.44000     1
  HG3     H     0.00000     1
   OD    OA    -0.45000     1
   CD   CH2     0.21000     2
   CE   CH1     0.42000     2
   OE    OE    -0.75000     2
  C1A     C     0.85000     2
  O1A     O    -0.73000     2
  C1B   CH2     0.00000     3
  C1C   CH2     0.00000     3
  C1D   CH2     0.00000     4
  C1E   CH2     0.00000     4
  C1F   CH2     0.00000     5
  C1G   CH2     0.00000     5
  C1H   CH2     0.00000     6
  C1I   CH2     0.00000     6
  C1J   CH2     0.00000     7
  C1K   CH2     0.00000     7
  C1L   CH2     0.00000     8
  C1M   CH2     0.00000     8
  C1N   CH3     0.00000     9
   CZ   CH2     0.41000    10
   OZ    OE    -0.56000    10
  C2A     C     0.83000    10
  O2A     O    -0.68000    10
  C2B   CH2     0.00000    11
  C2C   CH2     0.00000    11
  C2D   CH2     0.00000    12
  C2E   CH2     0.00000    12
  C2F   CH2     0.00000    13
  C2G   CH2     0.00000    13
  C2H   CH2     0.00000    14
  C2I   CH2     0.00000    14
  C2J   CH2     0.00000    15
  C2K   CH2     0.00000    15
  C2L   CH2     0.00000    16
  C2M   CH2     0.00000    16
  C2N   CH3     0.00000    17
 [ bonds ]
;  ai    aj funct
  CN1   NTM    gb_21
  CN2   NTM    gb_21
  CN3   NTM    gb_21
  NTM    CA    gb_21
   CA    CB    gb_27
   CB    OA    gb_18
   OA     P    gb_28
    P    OB    gb_24
    P    OG    gb_28    ; Bond changed (24 -> 28) for the protonated form
    P    OD    gb_28
   OB   HB1    gb_1
   OB   HB2    gb_1
   OB   HB3    gb_1
   OG   HG1    gb_1
   OG   HG2    gb_1
   OG   HG3    gb_1
   OD    CD    gb_18
   CD    CE    gb_27
   CE    OE    gb_18
   CE    CZ    gb_27
   OE   C1A    gb_10
  C1A   O1A    gb_5 
  C1A   C1B    gb_23 
  C1B   C1C    gb_27
  C1C   C1D    gb_27
  C1D   C1E    gb_27
  C1E   C1F    gb_27
  C1F   C1G    gb_27
  C1G   C1H    gb_27
  C1H   C1I    gb_27
  C1I   C1J    gb_27
  C1J   C1K    gb_27
  C1K   C1L    gb_27
  C1L   C1M    gb_27
  C1M   C1N    gb_27
   CZ    OZ    gb_18
   OZ   C2A    gb_10
  C2A   O2A    gb_5 
  C2A   C2B    gb_23
  C2B   C2C    gb_27
  C2C   C2D    gb_27
  C2D   C2E    gb_27
  C2E   C2F    gb_27
  C2F   C2G    gb_27
  C2G   C2H    gb_27
  C2H   C2I    gb_27
  C2I   C2J    gb_27
  C2J   C2K    gb_27
  C2K   C2L    gb_27
  C2L   C2M    gb_27
  C2M   C2N    gb_27
 [ exclusions ]
;  ai    aj
   OA   HB1
   OA   HB2
   OA   HB3
   OA   HG1
   OA   HG2
   OA   HG3
   OG   HB1
   OG   HB2
   OG   HB3
   OB   HG1
   OB   HG2
   OB   HG3
   OD   HB1
   OD   HB2
   OD   HB3
   OD   HG1
   OD   HG2
   OD   HG3
 [ angles ]
;  ai    aj    ak funct
  CN1   NTM   CN2    ga_13
  CN1   NTM   CN3    ga_13
  CN1   NTM    CA    ga_13
  CN2   NTM   CN3    ga_13
  CN2   NTM    CA    ga_13
  CN3   NTM    CA    ga_13
  NTM    CA    CB    ga_15
   CA    CB    OA    ga_15
   CB    OA    P     ga_26
   OA     P    OB    ga_14
   OA     P    OG    ga_5    ; Angle changed (14 -> 5) for the protonated form
   OA     P    OD    ga_5
    P    OB   HB1    ga_12
    P    OB   HB2    ga_12
    P    OB   HB3    ga_12
  HB1    OB   HB2    ga_10
  HB1    OB   HB3    ga_10
  HB2    OB   HB3    ga_10
    P    OG   HG1    ga_12
    P    OG   HG2    ga_12
    P    OG   HG3    ga_12
  HG1    OG   HG2    ga_10
  HG1    OG   HG3    ga_10
  HG2    OG   HG3    ga_10
    P    OD    CD    ga_26
   OB     P    OG    ga_14   ; Angle changed (29 -> 14) for the protonated form
   OB     P    OD    ga_14
   OG     P    OD    ga_5    ; Angle changed (14 -> 5) for the protonated form
   OD    CD    CE    ga_15
   CD    CE    OE    ga_13
   CD    CE    CZ    ga_13
   CE    OE   C1A    ga_22 
   CE    CZ    OZ    ga_15
   OE    CE    CZ    ga_13
   OE   C1A   O1A    ga_31 
   OE   C1A   C1B    ga_16 
  C1A   C1B   C1C    ga_15
  O1A   C1A   C1B    ga_35
  C1B   C1C   C1D    ga_15
  C1C   C1D   C1E    ga_15
  C1D   C1E   C1F    ga_15
  C1E   C1F   C1G    ga_15
  C1F   C1G   C1H    ga_15
  C1G   C1H   C1I    ga_15
  C1H   C1I   C1J    ga_15
  C1I   C1J   C1K    ga_15
  C1J   C1K   C1L    ga_15
  C1K   C1L   C1M    ga_15
  C1L   C1M   C1N    ga_15
   CZ    OZ   C2A    ga_22 
   OZ   C2A   O2A    ga_31 
   OZ   C2A   C2B    ga_16 
  C2A   C2B   C2C    ga_15
  O2A   C2A   C2B    ga_35
  C2B   C2C   C2D    ga_15
  C2C   C2D   C2E    ga_15
  C2D   C2E   C2F    ga_15
  C2E   C2F   C2G    ga_15
  C2F   C2G   C2H    ga_15
  C2G   C2H   C2I    ga_15
  C2H   C2I   C2J    ga_15
  C2I   C2J   C2K    ga_15
  C2J   C2K   C2L    ga_15
  C2K   C2L   C2M    ga_15
  C2L   C2M   C2N    ga_15
 [ impropers ]
;  ai    aj    ak    al funct
   CE    OE    CZ    CD     gi_2  
  C1A    OE   O1A   C1B     gi_1
  C2A    OZ   O2A   C2B     gi_1
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
  CN1   NTM    CA    CB     gd_29
  NTM    CA    CB    OA     gd_4
  NTM    CA    CB    OA     gd_36
   CA    CB    OA     P     gd_29
   CB    OA     P    OD     gd_20  
   CB    OA     P    OD     gd_27
   OA     P    OD    CD     gd_20
   OA     P    OD    CD     gd_27
   OB     P    OG   HG1     gd_29 ; dihedral only on one HG
   OG     P    OB   HB1     gd_29 ; dihedral only on one HB
    P    OD    CD    CE     gd_29
   OD    CD    CE    CZ     gd_34
   CD    CE    OE   C1A     gd_29
   CD    CE    CZ    OZ     gd_34
   CE    OE   C1A   C1B     gd_13  
   CE    CZ    OZ   C2A     gd_29
   OE   C1A   C1B   C1C     gd_40
  C1A   C1B   C1C   C1D     gd_34
  C1B   C1C   C1D   C1E     gd_34
  C1C   C1D   C1E   C1F     gd_34
  C1D   C1E   C1F   C1G     gd_34
  C1E   C1F   C1G   C1H     gd_34
  C1F   C1G   C1H   C1I     gd_34
  C1G   C1H   C1I   C1J     gd_34
  C1H   C1I   C1J   C1K     gd_34
  C1I   C1J   C1K   C1L     gd_34
  C1J   C1K   C1L   C1M     gd_34
  C1K   C1L   C1M   C1N     gd_34
   CZ    OZ   C2A   C2B     gd_13 
   OZ   C2A   C2B   C2C     gd_40  
  C2A   C2B   C2C   C2D     gd_34
  C2B   C2C   C2D   C2E     gd_34
  C2C   C2D   C2E   C2F     gd_34
  C2D   C2E   C2F   C2G     gd_34
  C2E   C2F   C2G   C2H     gd_34
  C2F   C2G   C2H   C2I     gd_34
  C2G   C2H   C2I   C2J     gd_34
  C2H   C2I   C2J   C2K     gd_34
  C2I   C2J   C2K   C2L     gd_34
  C2J   C2K   C2L   C2M     gd_34
  C2K   C2L   C2M   C2N     gd_34

[ MC5 ]
 [ atoms ]
  CN1  CH3L     0.42000     0
  CN2  CH3L     0.42000     0
  CN3  CH3L     0.42000     0
  NTM    NL    -0.58000     0
   CA   CH2     0.32000     0
   CB   CH2     0.55000     1
   OA    OA    -0.74000     1
    P     P     1.71000     1
   OB    OL    -0.83000     1
  HB1     H     0.00000     1
  HB2     H     0.00000     1
  HB3     H     0.00000     1
   OG   OAL    -0.68000     1
  HG1     H     0.00000     1
  HG2     H     0.00000     1
  HG3     H     0.44000     1
   OD    OA    -0.45000     1
   CD   CH2     0.21000     2
   CE   CH1     0.42000     2
   OE    OE    -0.75000     2
  C1A     C     0.85000     2
  O1A     O    -0.73000     2
  C1B   CH2     0.00000     3
  C1C   CH2     0.00000     3
  C1D   CH2     0.00000     4
  C1E   CH2     0.00000     4
  C1F   CH2     0.00000     5
  C1G   CH2     0.00000     5
  C1H   CH2     0.00000     6
  C1I   CH2     0.00000     6
  C1J   CH2     0.00000     7
  C1K   CH2     0.00000     7
  C1L   CH2     0.00000     8
  C1M   CH2     0.00000     8
  C1N   CH3     0.00000     9
   CZ   CH2     0.41000    10
   OZ    OE    -0.56000    10
  C2A     C     0.83000    10
  O2A     O    -0.68000    10
  C2B   CH2     0.00000    11
  C2C   CH2     0.00000    11
  C2D   CH2     0.00000    12
  C2E   CH2     0.00000    12
  C2F   CH2     0.00000    13
  C2G   CH2     0.00000    13
  C2H   CH2     0.00000    14
  C2I   CH2     0.00000    14
  C2J   CH2     0.00000    15
  C2K   CH2     0.00000    15
  C2L   CH2     0.00000    16
  C2M   CH2     0.00000    16
  C2N   CH3     0.00000    17
 [ bonds ]
;  ai    aj funct
  CN1   NTM    gb_21
  CN2   NTM    gb_21
  CN3   NTM    gb_21
  NTM    CA    gb_21
   CA    CB    gb_27
   CB    OA    gb_18
   OA     P    gb_28
    P    OB    gb_24
    P    OG    gb_28    ; Bond changed (24 -> 28) for the protonated form
    P    OD    gb_28
   OB   HB1    gb_1
   OB   HB2    gb_1
   OB   HB3    gb_1
   OG   HG1    gb_1
   OG   HG2    gb_1
   OG   HG3    gb_1
   OD    CD    gb_18
   CD    CE    gb_27
   CE    OE    gb_18
   CE    CZ    gb_27
   OE   C1A    gb_10
  C1A   O1A    gb_5 
  C1A   C1B    gb_23 
  C1B   C1C    gb_27
  C1C   C1D    gb_27
  C1D   C1E    gb_27
  C1E   C1F    gb_27
  C1F   C1G    gb_27
  C1G   C1H    gb_27
  C1H   C1I    gb_27
  C1I   C1J    gb_27
  C1J   C1K    gb_27
  C1K   C1L    gb_27
  C1L   C1M    gb_27
  C1M   C1N    gb_27
   CZ    OZ    gb_18
   OZ   C2A    gb_10
  C2A   O2A    gb_5 
  C2A   C2B    gb_23
  C2B   C2C    gb_27
  C2C   C2D    gb_27
  C2D   C2E    gb_27
  C2E   C2F    gb_27
  C2F   C2G    gb_27
  C2G   C2H    gb_27
  C2H   C2I    gb_27
  C2I   C2J    gb_27
  C2J   C2K    gb_27
  C2K   C2L    gb_27
  C2L   C2M    gb_27
  C2M   C2N    gb_27
 [ exclusions ]
;  ai    aj
   OA   HB1
   OA   HB2
   OA   HB3
   OA   HG1
   OA   HG2
   OA   HG3
   OG   HB1
   OG   HB2
   OG   HB3
   OB   HG1
   OB   HG2
   OB   HG3
   OD   HB1
   OD   HB2
   OD   HB3
   OD   HG1
   OD   HG2
   OD   HG3
 [ angles ]
;  ai    aj    ak funct
  CN1   NTM   CN2    ga_13
  CN1   NTM   CN3    ga_13
  CN1   NTM    CA    ga_13
  CN2   NTM   CN3    ga_13
  CN2   NTM    CA    ga_13
  CN3   NTM    CA    ga_13
  NTM    CA    CB    ga_15
   CA    CB    OA    ga_15
   CB    OA    P     ga_26
   OA     P    OB    ga_14
   OA     P    OG    ga_5    ; Angle changed (14 -> 5) for the protonated form
   OA     P    OD    ga_5
    P    OB   HB1    ga_12
    P    OB   HB2    ga_12
    P    OB   HB3    ga_12
  HB1    OB   HB2    ga_10
  HB1    OB   HB3    ga_10
  HB2    OB   HB3    ga_10
    P    OG   HG1    ga_12
    P    OG   HG2    ga_12
    P    OG   HG3    ga_12
  HG1    OG   HG2    ga_10
  HG1    OG   HG3    ga_10
  HG2    OG   HG3    ga_10
    P    OD    CD    ga_26
   OB     P    OG    ga_14   ; Angle changed (29 -> 14) for the protonated form
   OB     P    OD    ga_14
   OG     P    OD    ga_5    ; Angle changed (14 -> 5) for the protonated form
   OD    CD    CE    ga_15
   CD    CE    OE    ga_13
   CD    CE    CZ    ga_13
   CE    OE   C1A    ga_22 
   CE    CZ    OZ    ga_15
   OE    CE    CZ    ga_13
   OE   C1A   O1A    ga_31 
   OE   C1A   C1B    ga_16 
  C1A   C1B   C1C    ga_15
  O1A   C1A   C1B    ga_35
  C1B   C1C   C1D    ga_15
  C1C   C1D   C1E    ga_15
  C1D   C1E   C1F    ga_15
  C1E   C1F   C1G    ga_15
  C1F   C1G   C1H    ga_15
  C1G   C1H   C1I    ga_15
  C1H   C1I   C1J    ga_15
  C1I   C1J   C1K    ga_15
  C1J   C1K   C1L    ga_15
  C1K   C1L   C1M    ga_15
  C1L   C1M   C1N    ga_15
   CZ    OZ   C2A    ga_22 
   OZ   C2A   O2A    ga_31 
   OZ   C2A   C2B    ga_16 
  C2A   C2B   C2C    ga_15
  O2A   C2A   C2B    ga_35
  C2B   C2C   C2D    ga_15
  C2C   C2D   C2E    ga_15
  C2D   C2E   C2F    ga_15
  C2E   C2F   C2G    ga_15
  C2F   C2G   C2H    ga_15
  C2G   C2H   C2I    ga_15
  C2H   C2I   C2J    ga_15
  C2I   C2J   C2K    ga_15
  C2J   C2K   C2L    ga_15
  C2K   C2L   C2M    ga_15
  C2L   C2M   C2N    ga_15
 [ impropers ]
;  ai    aj    ak    al funct
   CE    OE    CZ    CD     gi_2  
  C1A    OE   O1A   C1B     gi_1
  C2A    OZ   O2A   C2B     gi_1
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
  CN1   NTM    CA    CB     gd_29
  NTM    CA    CB    OA     gd_4
  NTM    CA    CB    OA     gd_36
   CA    CB    OA     P     gd_29
   CB    OA     P    OD     gd_20  
   CB    OA     P    OD     gd_27
   OA     P    OD    CD     gd_20
   OA     P    OD    CD     gd_27
   OB     P    OG   HG1     gd_29 ; dihedral only on one HG
   OG     P    OB   HB1     gd_29 ; dihedral only on one HB
    P    OD    CD    CE     gd_29
   OD    CD    CE    CZ     gd_34
   CD    CE    OE   C1A     gd_29
   CD    CE    CZ    OZ     gd_34
   CE    OE   C1A   C1B     gd_13  
   CE    CZ    OZ   C2A     gd_29
   OE   C1A   C1B   C1C     gd_40
  C1A   C1B   C1C   C1D     gd_34
  C1B   C1C   C1D   C1E     gd_34
  C1C   C1D   C1E   C1F     gd_34
  C1D   C1E   C1F   C1G     gd_34
  C1E   C1F   C1G   C1H     gd_34
  C1F   C1G   C1H   C1I     gd_34
  C1G   C1H   C1I   C1J     gd_34
  C1H   C1I   C1J   C1K     gd_34
  C1I   C1J   C1K   C1L     gd_34
  C1J   C1K   C1L   C1M     gd_34
  C1K   C1L   C1M   C1N     gd_34
   CZ    OZ   C2A   C2B     gd_13 
   OZ   C2A   C2B   C2C     gd_40  
  C2A   C2B   C2C   C2D     gd_34
  C2B   C2C   C2D   C2E     gd_34
  C2C   C2D   C2E   C2F     gd_34
  C2D   C2E   C2F   C2G     gd_34
  C2E   C2F   C2G   C2H     gd_34
  C2F   C2G   C2H   C2I     gd_34
  C2G   C2H   C2I   C2J     gd_34
  C2H   C2I   C2J   C2K     gd_34
  C2I   C2J   C2K   C2L     gd_34
  C2J   C2K   C2L   C2M     gd_34
  C2K   C2L   C2M   C2N     gd_34

[ MC6 ]
; DMPC  block used for CpHMD
 [ atoms ]
  CN1  CH3L     0.42000     0
  CN2  CH3L     0.42000     0
  CN3  CH3L     0.42000     0
  NTM    NL    -0.58000     0
   CA   CH2     0.32000     0
   CB   CH2     0.39000     1
   OA    OA    -0.69000     1
    P     P     1.71000     1
   OB   OML    -0.90000     1
  HB1     H     0.00000     1
  HB2     H     0.00000     1
  HB3     H     0.00000     1
   OG   OML    -0.90000     1
  HG1     H     0.00000     1
  HG2     H     0.00000     1
  HG3     H     0.00000     1
   OD    OA    -0.61000     1
   CD   CH2     0.21000     2
   CE   CH1     0.42000     2
   OE    OE    -0.75000     2
  C1A     C     0.85000     2
  O1A     O    -0.73000     2
  C1B   CH2     0.00000     3
  C1C   CH2     0.00000     3
  C1D   CH2     0.00000     4
  C1E   CH2     0.00000     4
  C1F   CH2     0.00000     5
  C1G   CH2     0.00000     5
  C1H   CH2     0.00000     6
  C1I   CH2     0.00000     6
  C1J   CH2     0.00000     7
  C1K   CH2     0.00000     7
  C1L   CH2     0.00000     8
  C1M   CH2     0.00000     8
  C1N   CH3     0.00000     9
   CZ   CH2     0.41000    10
   OZ    OE    -0.56000    10
  C2A     C     0.83000    10
  O2A     O    -0.68000    10
  C2B   CH2     0.00000    11
  C2C   CH2     0.00000    11
  C2D   CH2     0.00000    12
  C2E   CH2     0.00000    12
  C2F   CH2     0.00000    13
  C2G   CH2     0.00000    13
  C2H   CH2     0.00000    14
  C2I   CH2     0.00000    14
  C2J   CH2     0.00000    15
  C2K   CH2     0.00000    15
  C2L   CH2     0.00000    16
  C2M   CH2     0.00000    16
  C2N   CH3     0.00000    17
 [ bonds ]
;  ai    aj funct
  CN1   NTM    gb_21
  CN2   NTM    gb_21
  CN3   NTM    gb_21
  NTM    CA    gb_21
   CA    CB    gb_27
   CB    OA    gb_18
   OA     P    gb_28
    P    OB    gb_24
    P    OG    gb_24
    P    OD    gb_28
   OB   HB1    gb_1
   OB   HB2    gb_1
   OB   HB3    gb_1
   OG   HG1    gb_1
   OG   HG2    gb_1
   OG   HG3    gb_1
   OD    CD    gb_18
   CD    CE    gb_27
   CE    OE    gb_18
   CE    CZ    gb_27
   OE   C1A    gb_10
  C1A   O1A    gb_5 
  C1A   C1B    gb_23 
  C1B   C1C    gb_27
  C1C   C1D    gb_27
  C1D   C1E    gb_27
  C1E   C1F    gb_27
  C1F   C1G    gb_27
  C1G   C1H    gb_27
  C1H   C1I    gb_27
  C1I   C1J    gb_27
  C1J   C1K    gb_27
  C1K   C1L    gb_27
  C1L   C1M    gb_27
  C1M   C1N    gb_27
   CZ    OZ    gb_18
   OZ   C2A    gb_10
  C2A   O2A    gb_5 
  C2A   C2B    gb_23
  C2B   C2C    gb_27
  C2C   C2D    gb_27
  C2D   C2E    gb_27
  C2E   C2F    gb_27
  C2F   C2G    gb_27
  C2G   C2H    gb_27
  C2H   C2I    gb_27
  C2I   C2J    gb_27
  C2J   C2K    gb_27
  C2K   C2L    gb_27
  C2L   C2M    gb_27
  C2M   C2N    gb_27
 [ exclusions ]
;  ai    aj
   OA   HB1
   OA   HB2
   OA   HB3
   OA   HG1
   OA   HG2
   OA   HG3
   OG   HB1
   OG   HB2
   OG   HB3
   OB   HG1
   OB   HG2
   OB   HG3
   OD   HB1
   OD   HB2
   OD   HB3
   OD   HG1
   OD   HG2
   OD   HG3
 [ angles ]
;  ai    aj    ak funct
  CN1   NTM   CN2    ga_13
  CN1   NTM   CN3    ga_13
  CN1   NTM    CA    ga_13
  CN2   NTM   CN3    ga_13
  CN2   NTM    CA    ga_13
  CN3   NTM    CA    ga_13
  NTM    CA    CB    ga_15
   CA    CB    OA    ga_15
   CB    OA     P    ga_26
   OA     P    OB    ga_14  
   OA     P    OG    ga_14
   OA     P    OD    ga_5
    P    OB   HB1    ga_12
    P    OB   HB2    ga_12
    P    OB   HB3    ga_12
  HB1    OB   HB2    ga_10
  HB1    OB   HB3    ga_10
  HB2    OB   HB3    ga_10
    P    OG   HG1    ga_12
    P    OG   HG2    ga_12
    P    OG   HG3    ga_12
  HG1    OG   HG2    ga_10
  HG1    OG   HG3    ga_10
  HG2    OG   HG3    ga_10
    P    OD    CD    ga_26
   OB     P    OG    ga_29  
   OB     P    OD    ga_14
   OG     P    OD    ga_14
   OD    CD    CE    ga_15
   CD    CE    OE    ga_13
   CD    CE    CZ    ga_13
   CE    OE   C1A    ga_22 
   CE    CZ    OZ    ga_15
   OE    CE    CZ    ga_13
   OE   C1A   O1A    ga_31 
   OE   C1A   C1B    ga_16 
  C1A   C1B   C1C    ga_15
  O1A   C1A   C1B    ga_35
  C1B   C1C   C1D    ga_15
  C1C   C1D   C1E    ga_15
  C1D   C1E   C1F    ga_15
  C1E   C1F   C1G    ga_15
  C1F   C1G   C1H    ga_15
  C1G   C1H   C1I    ga_15
  C1H   C1I   C1J    ga_15
  C1I   C1J   C1K    ga_15
  C1J   C1K   C1L    ga_15
  C1K   C1L   C1M    ga_15
  C1L   C1M   C1N    ga_15
   CZ    OZ   C2A    ga_22 
   OZ   C2A   O2A    ga_31 
   OZ   C2A   C2B    ga_16 
  C2A   C2B   C2C    ga_15
  O2A   C2A   C2B    ga_35
  C2B   C2C   C2D    ga_15
  C2C   C2D   C2E    ga_15
  C2D   C2E   C2F    ga_15
  C2E   C2F   C2G    ga_15
  C2F   C2G   C2H    ga_15
  C2G   C2H   C2I    ga_15
  C2H   C2I   C2J    ga_15
  C2I   C2J   C2K    ga_15
  C2J   C2K   C2L    ga_15
  C2K   C2L   C2M    ga_15
  C2L   C2M   C2N    ga_15
 [ impropers ]
;  ai    aj    ak    al funct
   CE    OE    CZ    CD     gi_2  
  C1A    OE   O1A   C1B     gi_1
  C2A    OZ   O2A   C2B     gi_1
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
  CN1   NTM    CA    CB     gd_29
  NTM    CA    CB    OA     gd_4
  NTM    CA    CB    OA     gd_36
   CA    CB    OA     P     gd_29
   CB    OA     P    OD     gd_20  
   CB    OA     P    OD     gd_27
   OA     P    OD    CD     gd_20
   OA     P    OD    CD     gd_27
   OB     P    OG   HG1     gd_29 ; dihedral only on one HG
   OG     P    OB   HB1     gd_29 ; dihedral only on one HB
    P    OD    CD    CE     gd_29
   OD    CD    CE    CZ     gd_34
   CD    CE    OE   C1A     gd_29
   CD    CE    CZ    OZ     gd_34
   CE    OE   C1A   C1B     gd_13  
   CE    CZ    OZ   C2A     gd_29
   OE   C1A   C1B   C1C     gd_40
  C1A   C1B   C1C   C1D     gd_34
  C1B   C1C   C1D   C1E     gd_34
  C1C   C1D   C1E   C1F     gd_34
  C1D   C1E   C1F   C1G     gd_34
  C1E   C1F   C1G   C1H     gd_34
  C1F   C1G   C1H   C1I     gd_34
  C1G   C1H   C1I   C1J     gd_34
  C1H   C1I   C1J   C1K     gd_34
  C1I   C1J   C1K   C1L     gd_34
  C1J   C1K   C1L   C1M     gd_34
  C1K   C1L   C1M   C1N     gd_34
   CZ    OZ   C2A   C2B     gd_13 
   OZ   C2A   C2B   C2C     gd_40  
  C2A   C2B   C2C   C2D     gd_34
  C2B   C2C   C2D   C2E     gd_34
  C2C   C2D   C2E   C2F     gd_34
  C2D   C2E   C2F   C2G     gd_34
  C2E   C2F   C2G   C2H     gd_34
  C2F   C2G   C2H   C2I     gd_34
  C2G   C2H   C2I   C2J     gd_34
  C2H   C2I   C2J   C2K     gd_34
  C2I   C2J   C2K   C2L     gd_34
  C2J   C2K   C2L   C2M     gd_34
  C2K   C2L   C2M   C2N     gd_34

; BA? are the blocks for beta-alanine. VH 2012.01.05
[ BA0 ]
 [ atoms ]
   CA   CH2     0.00000     0
   CB   CH2    -0.24000     1
   NG    NT    -0.64000     1
  HG1     H     0.00000     1
  HG2     H     0.44000     1
  HG3     H     0.44000     1
    C     C       0.450     2
    O     O      -0.450     2
 [ bonds ]
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    NG    gb_21   
   NG   HG1    gb_2    
   NG   HG2    gb_2    
   NG   HG3    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   CB    CA     C     ga_13   
   CA    CB    NG     ga_15   
   CB    NG   HG1     ga_11   
   CB    NG   HG2     ga_11   
   CB    NG   HG3     ga_11   
  HG1    NG   HG2     ga_10   
  HG1    NG   HG3     ga_10   
  HG2    NG   HG3     ga_10   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   CA    CB    NG   HG1     gd_29   
    C    CA    CB    NG     gd_34   
   CB    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CB    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009

[ BA1 ]
 [ atoms ]
   CA   CH2     0.00000     0
   CB   CH2    -0.24000     1
   NG    NT    -0.64000     1
  HG1     H     0.44000     1
  HG2     H     0.00000     1
  HG3     H     0.44000     1
    C     C       0.450     2
    O     O      -0.450     2
 [ bonds ]
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    NG    gb_21   
   NG   HG1    gb_2    
   NG   HG2    gb_2    
   NG   HG3    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   CB    CA     C     ga_13   
   CA    CB    NG     ga_15   
   CB    NG   HG1     ga_11   
   CB    NG   HG2     ga_11   
   CB    NG   HG3     ga_11   
  HG1    NG   HG2     ga_10   
  HG1    NG   HG3     ga_10   
  HG2    NG   HG3     ga_10   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   CA    CB    NG   HG1     gd_29   
    C    CA    CB    NG     gd_34   
   CB    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CB    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009

[ BA2 ]
 [ atoms ]
   CA   CH2     0.00000     0
   CB   CH2    -0.24000     1
   NG    NT    -0.64000     1
  HG1     H     0.44000     1
  HG2     H     0.44000     1
  HG3     H     0.00000     1
    C     C       0.450     2
    O     O      -0.450     2
 [ bonds ]
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    NG    gb_21   
   NG   HG1    gb_2    
   NG   HG2    gb_2    
   NG   HG3    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   CB    CA     C     ga_13   
   CA    CB    NG     ga_15   
   CB    NG   HG1     ga_11   
   CB    NG   HG2     ga_11   
   CB    NG   HG3     ga_11   
  HG1    NG   HG2     ga_10   
  HG1    NG   HG3     ga_10   
  HG2    NG   HG3     ga_10   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   CA    CB    NG   HG1     gd_29   
    C    CA    CB    NG     gd_34   
   CB    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CB    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009

[ BA3 ]
 [ atoms ]
   CA   CH2     0.00000     0
   CB   CH2     0.12700     1
   NG    NL     0.12900     1
  HG1     H     0.24800     1
  HG2     H     0.24800     1
  HG3     H     0.24800     1
    C     C       0.450     2
    O     O      -0.450     2
 [ bonds ]
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    NG    gb_21   
   NG   HG1    gb_2    
   NG   HG2    gb_2    
   NG   HG3    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   CB    CA     C     ga_13   
   CA    CB    NG     ga_15   
   CB    NG   HG1     ga_11   
   CB    NG   HG2     ga_11   
   CB    NG   HG3     ga_11   
  HG1    NG   HG2     ga_10   
  HG1    NG   HG3     ga_10   
  HG2    NG   HG3     ga_10   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   CA    CB    NG   HG1     gd_29   
    C    CA    CB    NG     gd_34   
   CB    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   CB    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009

; Building block used for phosphate group in PA
[ PI0 ]
 [ atoms ]
   OA   OML    -0.97000     0
   HA     H     0.00000     0
    P     P     1.47000     0
   OB   OML    -0.97000     0
   HB     H     0.00000     0
   OG   OML    -0.97000     0
   HG     H     0.00000     0
   OD    OA    -0.56000     0
 [ bonds ]
;  ai    aj funct
    P    OA    gb_24
    P    OB    gb_24
    P    OG    gb_24
    P    OD    gb_28
   OA    HA    gb_1
   OB    HB    gb_1
   OG    HG    gb_1
 [ exclusions ]
;  ai    aj
   HA    OB
   HA    OG
   HA    OD
   HB    OA
   HB    OG
   HB    OD
   HG    OA
   HG    OB   
   HG    OD   
 [ angles ]
;  ai    aj    ak funct
   OA     P    OB    ga_29
   OA     P    OG    ga_29 
   OA     P    OD    ga_14
    P    OA    HA    ga_12
   OB     P    OG    ga_29
   OB     P    OD    ga_14
    P    OB    HB    ga_12
   OG     P    OD    ga_14
    P    OG    HG    ga_12
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
   OD     P    OA    HA     gd_19 
   OD     P    OA    HA     gd_22
   OD     P    OB    HB     gd_19 
   OD     P    OB    HB     gd_22
   OD     P    OG    HG     gd_19 
   OD     P    OG    HG     gd_22

; Building block used for phosphate group in PA
[ PI1 ]
 [ atoms ]
   OA   OAL    -0.80000     0
   HA     H     0.43000     0
    P     P     1.54000     0
   OB   OML    -0.91000     0
   HB     H     0.00000     0
   OG   OML    -0.91000     0
   HG     H     0.00000     0
   OD    OA    -0.35000     0
 [ bonds ]
;  ai    aj funct
    P    OA    gb_28
    P    OB    gb_24
    P    OG    gb_24
    P    OD    gb_28
   OA    HA    gb_1
   OB    HB    gb_1
   OG    HG    gb_1
 [ exclusions ]
;  ai    aj
   HA    OB
   HA    OG
   HA    OD
   HB    OA
   HB    OG
   HB    OD
   HG    OA
   HG    OB   
   HG    OD   
 [ angles ]
;  ai    aj    ak funct
   OA     P    OB    ga_14
   OA     P    OG    ga_14 
   OA     P    OD    ga_5
    P    OA    HA    ga_12
   OB     P    OG    ga_29
   OB     P    OD    ga_14
    P    OB    HB    ga_12
   OG     P    OD    ga_14
    P    OG    HG    ga_12
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
   OD     P    OA    HA     gd_19 
   OD     P    OA    HA     gd_22
   OD     P    OB    HB     gd_19 
   OD     P    OB    HB     gd_22
   OD     P    OG    HG     gd_19 
   OD     P    OG    HG     gd_22

; Building block used for phosphate group in PA
[ PI2 ]
 [ atoms ]
   OA   OML    -0.91000     0
   HA     H     0.00000     0
    P     P     1.54000     0
   OB   OAL    -0.80000     0
   HB     H     0.43000     0
   OG   OML    -0.91000     0
   HG     H     0.00000     0
   OD    OA    -0.35000     0
 [ bonds ]
;  ai    aj funct
    P    OA    gb_24
    P    OB    gb_28
    P    OG    gb_24
    P    OD    gb_28
   OA    HA    gb_1
   OB    HB    gb_1
   OG    HG    gb_1
 [ exclusions ]
;  ai    aj
   HA    OB
   HA    OG
   HA    OD
   HB    OA
   HB    OG
   HB    OD
   HG    OA
   HG    OB   
   HG    OD   
 [ angles ]
;  ai    aj    ak funct
   OA     P    OB    ga_14
   OA     P    OG    ga_29 
   OA     P    OD    ga_14
    P    OA    HA    ga_12
   OB     P    OG    ga_14
   OB     P    OD    ga_5
    P    OB    HB    ga_12
   OG     P    OD    ga_14
    P    OG    HG    ga_12
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
   OD     P    OA    HA     gd_19 
   OD     P    OA    HA     gd_22
   OD     P    OB    HB     gd_19 
   OD     P    OB    HB     gd_22
   OD     P    OG    HG     gd_19 
   OD     P    OG    HG     gd_22

; Building block used for phosphate group in PA
[ PI3 ]
 [ atoms ]
   OA   OML    -0.91000     0
   HA     H     0.00000     0
    P     P     1.54000     0
   OB   OML    -0.91000     0
   HB     H     0.00000     0
   OG   OAL    -0.80000     0
   HG     H     0.43000     0
   OD    OA    -0.35000     0
 [ bonds ]
;  ai    aj funct
    P    OA    gb_24
    P    OB    gb_24
    P    OG    gb_28
    P    OD    gb_28
   OA    HA    gb_1
   OB    HB    gb_1
   OG    HG    gb_1
 [ exclusions ]
;  ai    aj
   HA    OB
   HA    OG
   HA    OD
   HB    OA
   HB    OG
   HB    OD
   HG    OA
   HG    OB   
   HG    OD   
 [ angles ]
;  ai    aj    ak funct
   OA     P    OB    ga_29
   OA     P    OG    ga_14 
   OA     P    OD    ga_14
    P    OA    HA    ga_12
   OB     P    OG    ga_14
   OB     P    OD    ga_14
    P    OB    HB    ga_12
   OG     P    OD    ga_5
    P    OG    HG    ga_12
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
   OD     P    OA    HA     gd_19 
   OD     P    OA    HA     gd_22
   OD     P    OB    HB     gd_19 
   OD     P    OB    HB     gd_22
   OD     P    OG    HG     gd_19 
   OD     P    OG    HG     gd_22

; Building block used for phosphate group in PA
[ PI4 ]
 [ atoms ]
   OA    OL    -0.72000     0
   HA     H     0.00000     0
    P     P     1.17000     0
   OB   OAL    -0.63000     0
   HB     H     0.48000     0
   OG   OAL    -0.63000     0
   HG     H     0.48000     0
   OD    OA    -0.15000     0
 [ bonds ]
;  ai    aj funct
    P    OA    gb_24
    P    OB    gb_28
    P    OG    gb_28
    P    OD    gb_28
   OA    HA    gb_1
   OB    HB    gb_1
   OG    HG    gb_1
 [ exclusions ]
;  ai    aj
   HA    OB
   HA    OG
   HA    OD
   HB    OA
   HB    OG
   HB    OD
   HG    OA
   HG    OB   
   HG    OD   
 [ angles ]
;  ai    aj    ak funct
   OA     P    OB    ga_14
   OA     P    OG    ga_14 
   OA     P    OD    ga_14
    P    OA    HA    ga_12
   OB     P    OG    ga_5
   OB     P    OD    ga_5
    P    OB    HB    ga_12
   OG     P    OD    ga_5
    P    OG    HG    ga_12
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
   OD     P    OA    HA     gd_19 
   OD     P    OA    HA     gd_22
   OD     P    OB    HB     gd_19 
   OD     P    OB    HB     gd_22
   OD     P    OG    HG     gd_19 
   OD     P    OG    HG     gd_22

; Building block used for phosphate group in PA
[ PI5 ]
 [ atoms ]
   OA   OAL    -0.63000     0
   HA     H     0.48000     0
    P     P     1.17000     0
   OB    OL    -0.72000     0
   HB     H     0.00000     0
   OG   OAL    -0.63000     0
   HG     H     0.48000     0
   OD    OA    -0.15000     0
 [ bonds ]
;  ai    aj funct
    P    OA    gb_28
    P    OB    gb_24
    P    OG    gb_28
    P    OD    gb_28
   OA    HA    gb_1
   OB    HB    gb_1
   OG    HG    gb_1
 [ exclusions ]
;  ai    aj
   HA    OB
   HA    OG
   HA    OD
   HB    OA
   HB    OG
   HB    OD
   HG    OA
   HG    OB   
   HG    OD   
 [ angles ]
;  ai    aj    ak funct
   OA     P    OB    ga_14
   OA     P    OG    ga_5 
   OA     P    OD    ga_5
    P    OA    HA    ga_12
   OB     P    OG    ga_14
   OB     P    OD    ga_14
    P    OB    HB    ga_12
   OG     P    OD    ga_5
    P    OG    HG    ga_12
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
   OD     P    OA    HA     gd_19 
   OD     P    OA    HA     gd_22
   OD     P    OB    HB     gd_19 
   OD     P    OB    HB     gd_22
   OD     P    OG    HG     gd_19 
   OD     P    OG    HG     gd_22

; Building block used for phosphate group in PA
[ PI6 ]
 [ atoms ]
   OA   OAL    -0.63000     0
   HA     H     0.48000     0
    P     P     1.17000     0
   OB   OAL    -0.63000     0
   HB     H     0.48000     0
   OG    OL    -0.72000     0
   HG     H     0.00000     0
   OD    OA    -0.15000     0
 [ bonds ]
;  ai    aj funct
    P    OA    gb_28
    P    OB    gb_28
    P    OG    gb_24
    P    OD    gb_28
   OA    HA    gb_1
   OB    HB    gb_1
   OG    HG    gb_1
 [ exclusions ]
;  ai    aj
   HA    OB
   HA    OG
   HA    OD
   HB    OA
   HB    OG
   HB    OD
   HG    OA
   HG    OB   
   HG    OD   
 [ angles ]
;  ai    aj    ak funct
   OA     P    OB    ga_5
   OA     P    OG    ga_14 
   OA     P    OD    ga_5
    P    OA    HA    ga_12
   OB     P    OG    ga_14
   OB     P    OD    ga_5
    P    OB    HB    ga_12
   OG     P    OD    ga_14
    P    OG    HG    ga_12
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
   OD     P    OA    HA     gd_19 
   OD     P    OA    HA     gd_22
   OD     P    OB    HB     gd_19 
   OD     P    OB    HB     gd_22
   OD     P    OG    HG     gd_19 
   OD     P    OG    HG     gd_22

; Building block used for phosphate group in phospholipids other than PA
; Phosphate only has 2 tautomer forms instead of 6 (see PH[0-6])
[ PJ0 ]
 [ atoms ]
   CA   CH2     0.55000     0
   OA    OA    -0.74000     0
    P     P     1.71000     0
   OB   OAL    -0.68000     0
   HB     H     0.44000     0
   OG    OL    -0.83000     0
   HG     H     0.00000     0
   OD    OA    -0.45000     0
 [ bonds ]
;  ai    aj funct
   CA    OA    gb_18
   OA     P    gb_28
    P    OB    gb_28
    P    OG    gb_24
    P    OD    gb_28
   OB    HB    gb_1
   OG    HG    gb_1
 [ exclusions ]
;  ai    aj
   HB    OA
   HB    OG
   HB    OD
   HG    OA
   HG    OB   
   HG    OD   
 [ angles ]
;  ai    aj    ak funct
   CA    OA    P     ga_26
   OA     P    OB    ga_5
   OA     P    OG    ga_14 
   OA     P    OD    ga_5
    P    OB    HB    ga_12
    P    OG    HG    ga_12
   OB     P    OG    ga_14
   OB     P    OD    ga_5
   OG     P    OD    ga_14
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
   CA    OA     P    OD     gd_20  
   CA    OA     P    OD     gd_27
   OD     P    OB    HB     gd_19 
   OD     P    OB    HB     gd_22
   OD     P    OG    HG     gd_19 
   OD     P    OG    HG     gd_22

; Building block used for phosphate group in phospholipids other than PA
; Phosphate only has 2 tautomer forms instead of 6 (see PH[0-6])
[ PJ1 ]
 [ atoms ]
   CA   CH2     0.55000     0
   OA    OA    -0.74000     0
    P     P     1.71000     0
   OB    OL    -0.83000     0
   HB     H     0.00000     0
   OG   OAL    -0.68000     0
   HG     H     0.44000     0
   OD    OA    -0.45000     0
 [ bonds ]
;  ai    aj funct
   CA    OA    gb_18
   OA     P    gb_28
    P    OB    gb_24
    P    OG    gb_28
    P    OD    gb_28
   OB    HB    gb_1
   OG    HG    gb_1
 [ exclusions ]
;  ai    aj
   HB    OA
   HB    OG
   HB    OD
   HG    OA
   HG    OB   
   HG    OD   
 [ angles ]
;  ai    aj    ak funct
   CA    OA    P     ga_26
   OA     P    OB    ga_14
   OA     P    OG    ga_5 
   OA     P    OD    ga_5
    P    OB    HB    ga_12
    P    OG    HG    ga_12
   OB     P    OG    ga_14
   OB     P    OD    ga_14
   OG     P    OD    ga_5
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
   CA    OA     P    OD     gd_20  
   CA    OA     P    OD     gd_27
   OD     P    OB    HB     gd_19 
   OD     P    OB    HB     gd_22
   OD     P    OG    HG     gd_19 
   OD     P    OG    HG     gd_22

; Building block used for phosphate group in phospholipids other than PA
; Phosphate only has 2 tautomer forms instead of 6 (see PH[0-6])
[ PJ2 ]
 [ atoms ]
   CA   CH2     0.39000     0
   OA    OA    -0.69000     0
    P     P     1.71000     0
   OB   OML    -0.90000     0
   HB     H     0.00000     0
   OG   OML    -0.90000     0
   HG     H     0.00000     0
   OD    OA    -0.61000     0
 [ bonds ]
;  ai    aj funct
   CA    OA    gb_18
   OA     P    gb_28
    P    OB    gb_24
    P    OG    gb_24
    P    OD    gb_28
   OB    HB    gb_1
   OG    HG    gb_1
 [ exclusions ]
;  ai    aj
   HB    OA
   HB    OG
   HB    OD
   HG    OA
   HG    OB   
   HG    OD   
 [ angles ]
;  ai    aj    ak funct
   CA    OA    P     ga_26
   OA     P    OB    ga_14
   OA     P    OG    ga_14
   OA     P    OD    ga_5
    P    OB    HB    ga_12
    P    OG    HG    ga_12
   OB     P    OG    ga_29
   OB     P    OD    ga_14
   OG     P    OD    ga_14
 [ dihedrals ]
;  ai    aj    ak    al funct   phi0     cp     mult
   CA    OA     P    OD     gd_20  
   CA    OA     P    OD     gd_27
   OD     P    OB    HB     gd_19 
   OD     P    OB    HB     gd_22
   OD     P    OG    HG     gd_19 
   OD     P    OG    HG     gd_22

; Blocks for PEI amines
; IP -> primary amine ; IS -> secundary amine ; IT -> terciary amine

[ IP0 ]
 [ atoms ]
    CA   CH2   0.28  0
     N    NT  -0.98  0
    H1     H   0.35  0
    H2     H   0.35  0
    H3     H   0.00  0
 [ bonds ]
    CA     N   gb_21
     N    H1   gb_2
     N    H2   gb_2
     N    H3   gb_2
 [ angles ]
   CA     N    H1     ga_11
   CA     N    H2     ga_11
   CA     N    H3     ga_11
   H1     N    H2     ga_10
   H1     N    H3     ga_10
   H2     N    H3     ga_10

[ IP1 ]
 [ atoms ]
    CA   CH2   0.28  0
     N    NT  -0.98  0
    H1     H   0.35  0
    H2     H   0.00  0
    H3     H   0.35  0
 [ bonds ]
    CA     N   gb_21
     N    H1   gb_2
     N    H2   gb_2
     N    H3   gb_2
 [ angles ]
   CA     N    H1     ga_11
   CA     N    H2     ga_11
   CA     N    H3     ga_11
   H1     N    H2     ga_10
   H1     N    H3     ga_10
   H2     N    H3     ga_10

[ IP2 ]
 [ atoms ]
    CA   CH2   0.28  0
     N    NT  -0.98  0
    H1     H   0.00  0
    H2     H   0.35  0
    H3     H   0.35  0
 [ bonds ]
    CA     N   gb_21
     N    H1   gb_2
     N    H2   gb_2
     N    H3   gb_2
 [ angles ]
   CA     N    H1     ga_11
   CA     N    H2     ga_11
   CA     N    H3     ga_11
   H1     N    H2     ga_10
   H1     N    H3     ga_10
   H2     N    H3     ga_10

[ IP3 ]
 [ atoms ]
    CA   CH2   0.41  0
     N    NL  -0.46  0
    H1     H   0.35  0
    H2     H   0.35  0
    H3     H   0.35  0
 [ bonds ]
    CA     N   gb_21
     N    H1   gb_2
     N    H2   gb_2
     N    H3   gb_2
 [ angles ]
   CA     N    H1     ga_11
   CA     N    H2     ga_11
   CA     N    H3     ga_11
   H1     N    H2     ga_10
   H1     N    H3     ga_10
   H2     N    H3     ga_10

[ IS0 ]
 [ atoms ]
    CA   CH2   0.21  0
     N    NT  -0.75  0
    CB   CH2   0.21  0
    H1     H   0.33  0
    H2     H   0.00  0
 [ bonds ]
    CA     N   gb_21
     N    CB   gb_21
     N    H1   gb_2
     N    H2   gb_2
 [ angles ]
   CA     N    CB     ga_13
   CA     N    H1     ga_11
   CA     N    H2     ga_11
   CB     N    H1     ga_11
   CB     N    H2     ga_11
   H1     N    H2     ga_10

[ IS1 ]
 [ atoms ]
    CA   CH2   0.21  0
     N    NT  -0.75  0
    CB   CH2   0.21  0
    H1     H   0.00  0
    H2     H   0.33  0
 [ bonds ]
    CA     N   gb_21
     N    CB   gb_21
     N    H1   gb_2
     N    H2   gb_2
 [ angles ]
   CA     N    CB     ga_13
   CA     N    H1     ga_11
   CA     N    H2     ga_11
   CB     N    H1     ga_11
   CB     N    H2     ga_11
   H1     N    H2     ga_10

[ IS2 ]
 [ atoms ]
    CA   CH2   0.28  0
     N    NL  -0.10  0
    CB   CH2   0.28  0
    H1     H   0.27  0
    H2     H   0.27  0
 [ bonds ]
    CA     N   gb_21
     N    CB   gb_21
     N    H1   gb_2
     N    H2   gb_2
 [ angles ]
   CA     N    CB     ga_13
   CA     N    H1     ga_11
   CA     N    H2     ga_11
   CB     N    H1     ga_11
   CB     N    H2     ga_11
   H1     N    H2     ga_10

[ IT0 ]
 [ atoms ]
    CA   CH2   0.18  0
     N    NT  -0.54  0
    CB   CH2   0.18  0
    CG   CH2   0.18  0
    H1     H   0.00  0
 [ bonds ]
    CA     N   gb_21
     N    CB   gb_21
     N    CG   gb_21
     N    H1   gb_2
 [ angles ]
   CA     N    CB     ga_13
   CA     N    CG     ga_13
   CA     N    H1     ga_11
   CB     N    CG     ga_13
   CB     N    H1     ga_11
   CG     N    H1     ga_11

[ IT1 ]
 [ atoms ]
    CA   CH2   0.29  0
     N    NL  -0.19  0
    CB   CH2   0.29  0
    CG   CH2   0.29  0
    H1     H   0.32  0
 [ bonds ]
    CA     N   gb_21
     N    CB   gb_21
     N    CG   gb_21
     N    H1   gb_2
 [ angles ]
   CA     N    CB     ga_13
   CA     N    CG     ga_13
   CA     N    H1     ga_11
   CB     N    CG     ga_13
   CB     N    H1     ga_11
   CG     N    H1     ga_11

[ IXN ]
 [ atoms ]
    CA   CH3   0.00  0
 [ bonds ]

 [ angles ]

; End of PEI blocks

; Begin of PAMAM block
[ PAM ]
 [ atoms ]
   CA   CH2     0.00000     0
    C     C       0.450     1
    O     O      -0.450     1
    N     N    -0.31000     2
    H     H     0.31000     2
   CB   CH2     0.00000     3
 [ bonds ]
   CA     C    gb_27   
    C     O    gb_5    
    C     N    gb_10   
    N     H    gb_2    
    N    CB    gb_21   
 [ angles ]
;  ai    aj    ak   gromos type
    C     N     H     ga_32   
    C     N    CB     ga_31   
    H     N    CB     ga_18   
   CA     C     O     ga_30   
   CA     C     N     ga_19   
    O     C     N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N     C    CB     H     gi_1    
    C    CA     N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
   CA     C     N    CB     gd_14   
; End of PAMAM block

; Residues for Me-KTP
[ MT0 ] ; Me-Tyr
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.00000     1
  CD1     C    -0.14000     2
  HD1    HC     0.14000     2
  CD2     C    -0.14000     3
  HD2    HC     0.14000     3
  CE1     C    -0.14000     4
  HE1    HC     0.14000     4
  CE2     C    -0.14000     5
  HE2    HC     0.14000     5
   CZ     C     0.20300     6
   OH    OA    -0.61100     6
  HH1     H     0.40800     6
  HH2     H     0.00000     6
   CX   CH3     0.00000     7 ; added for extra Methyl group
    C     C       0.450     8
    O     O      -0.450     8
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA    CX    gb_27    ; added for extra Methyl group
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   CD1    gb_16   
   CG   CD2    gb_16   
  CD1   HD1    gb_3    
  CD1   CE1    gb_16   
  CD2   HD2    gb_3    
  CD2   CE2    gb_16   
  CE1   HE1    gb_3    
  CE1    CZ    gb_16   
  CE2   HE2    gb_3    
  CE2    CZ    gb_16   
   CZ    OH    gb_13   
   OH   HH1    gb_1    
   OH   HH2    gb_1    
    C     O    gb_5    
    C    +N    gb_10   
 [ exclusions ]
;  ai    aj
   CB   HD1
   CB   HD2
   CB   CE1
   CB   CE2
   CG   HE1
   CG   HE2
   CG    CZ
  CD1   HD2
  CD1   CE2
  CD1    OH
  HD1   CD2
  HD1   HE1
  HD1    CZ
  CD2   CE1
  CD2    OH
  HD2   HE2
  HD2    CZ
  CE1   HE2
  HE1   CE2
  HE1    OH
  HE2    OH
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
    N    CA    CX     ga_13    ; added for extra Methyl group
   CX    CA     C     ga_13    ; added for extra Methyl group
   CB    CA    CX     ga_13    ; added for extra Methyl group
   CA    CB    CG     ga_15   
   CB    CG   CD1     ga_27   
   CB    CG   CD2     ga_27   
  CD1    CG   CD2     ga_27   
   CG   CD1   HD1     ga_25   
   CG   CD1   CE1     ga_27   
  HD1   CD1   CE1     ga_25   
   CG   CD2   HD2     ga_25   
   CG   CD2   CE2     ga_27   
  HD2   CD2   CE2     ga_25   
  CD1   CE1   HE1     ga_25   
  CD1   CE1    CZ     ga_27   
  HE1   CE1    CZ     ga_25   
  CD2   CE2   HE2     ga_25   
  CD2   CE2    CZ     ga_27   
  HE2   CE2    CZ     ga_25   
  CE1    CZ   CE2     ga_27   
  CE1    CZ    OH     ga_27   
  CE2    CZ    OH     ga_27   
   CZ    OH   HH1     ga_12   
   CZ    OH   HH2     ga_12   
  HH1    OH   HH2     ga_CtrHH   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   CD1   CD2    CB     gi_1    
   CG   CD1   CE1    CZ     gi_1    
   CG   CD2   CE2    CZ     gi_1    
  CD1    CG   CD2   CE2     gi_1    
  CD1    CG   CE1   HD1     gi_1    
  CD1   CE1    CZ   CE2     gi_1    
  CD2    CG   CD1   CE1     gi_1    
  CD2    CG   CE2   HD2     gi_1    
  CD2   CE2    CZ   CE1     gi_1    
  HE1   CD1    CZ   CE1     gi_1    
  HE2   CD2    CZ   CE2     gi_1    
   CZ   CE1   CE2    OH     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG   CD1     gd_40   
  CE1    CZ    OH   HH1     gd_11   

[ MT1 ] ; Me-Tyr
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.00000     1
  CD1     C    -0.14000     2
  HD1    HC     0.14000     2
  CD2     C    -0.14000     3
  HD2    HC     0.14000     3
  CE1     C    -0.14000     4
  HE1    HC     0.14000     4
  CE2     C    -0.14000     5
  HE2    HC     0.14000     5
   CZ     C     0.20300     6
   OH    OA    -0.61100     6
  HH1     H     0.00000     6
  HH2     H     0.40800     6
   CX   CH3     0.00000     7 ; added for extra Methyl group
    C     C       0.450     8
    O     O      -0.450     8
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA    CX    gb_27    ; added for extra Methyl group
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   CD1    gb_16   
   CG   CD2    gb_16   
  CD1   HD1    gb_3    
  CD1   CE1    gb_16   
  CD2   HD2    gb_3    
  CD2   CE2    gb_16   
  CE1   HE1    gb_3    
  CE1    CZ    gb_16   
  CE2   HE2    gb_3    
  CE2    CZ    gb_16   
   CZ    OH    gb_13   
   OH   HH1    gb_1    
   OH   HH2    gb_1    
    C     O    gb_5    
    C    +N    gb_10   
 [ exclusions ]
;  ai    aj
   CB   HD1
   CB   HD2
   CB   CE1
   CB   CE2
   CG   HE1
   CG   HE2
   CG    CZ
  CD1   HD2
  CD1   CE2
  CD1    OH
  HD1   CD2
  HD1   HE1
  HD1    CZ
  CD2   CE1
  CD2    OH
  HD2   HE2
  HD2    CZ
  CE1   HE2
  HE1   CE2
  HE1    OH
  HE2    OH
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
    N    CA    CX     ga_13    ; added for extra Methyl group
   CX    CA     C     ga_13    ; added for extra Methyl group
   CB    CA    CX     ga_13    ; added for extra Methyl group
   CA    CB    CG     ga_15   
   CB    CG   CD1     ga_27   
   CB    CG   CD2     ga_27   
  CD1    CG   CD2     ga_27   
   CG   CD1   HD1     ga_25   
   CG   CD1   CE1     ga_27   
  HD1   CD1   CE1     ga_25   
   CG   CD2   HD2     ga_25   
   CG   CD2   CE2     ga_27   
  HD2   CD2   CE2     ga_25   
  CD1   CE1   HE1     ga_25   
  CD1   CE1    CZ     ga_27   
  HE1   CE1    CZ     ga_25   
  CD2   CE2   HE2     ga_25   
  CD2   CE2    CZ     ga_27   
  HE2   CE2    CZ     ga_25   
  CE1    CZ   CE2     ga_27   
  CE1    CZ    OH     ga_27   
  CE2    CZ    OH     ga_27   
   CZ    OH   HH1     ga_12   
   CZ    OH   HH2     ga_12   
  HH1    OH   HH2     ga_CtrHH   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   CD1   CD2    CB     gi_1    
   CG   CD1   CE1    CZ     gi_1    
   CG   CD2   CE2    CZ     gi_1    
  CD1    CG   CD2   CE2     gi_1    
  CD1    CG   CE1   HD1     gi_1    
  CD1   CE1    CZ   CE2     gi_1    
  CD2    CG   CD1   CE1     gi_1    
  CD2    CG   CE2   HD2     gi_1    
  CD2   CE2    CZ   CE1     gi_1    
  HE1   CD1    CZ   CE1     gi_1    
  HE2   CD2    CZ   CE2     gi_1    
   CZ   CE1   CE2    OH     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG   CD1     gd_40   
  CE1    CZ    OH   HH1     gd_11   

[ MT2 ] ; Me-Tyr
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG     C     0.00000     1
  CD1     C    -0.14000     2
  HD1    HC     0.14000     2
  CD2     C    -0.14000     3
  HD2    HC     0.14000     3
  CE1     C    -0.14000     4
  HE1    HC     0.14000     4
  CE2     C    -0.14000     5
  HE2    HC     0.14000     5
   CZ     C    -0.20000     6
   OH    OA    -0.80000     6
  HH1     H     0.00000     6
  HH2     H     0.00000     6
   CX   CH3     0.00000     7 ; added for extra Methyl group
    C     C       0.450     8
    O     O      -0.450     8
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA    CX    gb_27    ; added for extra Methyl group
   CA     C    gb_27   
   CB    CG    gb_27   
   CG   CD1    gb_16   
   CG   CD2    gb_16   
  CD1   HD1    gb_3    
  CD1   CE1    gb_16   
  CD2   HD2    gb_3    
  CD2   CE2    gb_16   
  CE1   HE1    gb_3    
  CE1    CZ    gb_16   
  CE2   HE2    gb_3    
  CE2    CZ    gb_16   
   CZ    OH    gb_13   
   OH   HH1    gb_1    
   OH   HH2    gb_1    
    C     O    gb_5    
    C    +N    gb_10   
 [ exclusions ]
;  ai    aj
   CB   HD1
   CB   HD2
   CB   CE1
   CB   CE2
   CG   HE1
   CG   HE2
   CG    CZ
  CD1   HD2
  CD1   CE2
  CD1    OH
  HD1   CD2
  HD1   HE1
  HD1    CZ
  CD2   CE1
  CD2    OH
  HD2   HE2
  HD2    CZ
  CE1   HE2
  HE1   CE2
  HE1    OH
  HE2    OH
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
    N    CA    CX     ga_13    ; added for extra Methyl group
   CX    CA     C     ga_13    ; added for extra Methyl group
   CB    CA    CX     ga_13    ; added for extra Methyl group
   CA    CB    CG     ga_15   
   CB    CG   CD1     ga_27   
   CB    CG   CD2     ga_27   
  CD1    CG   CD2     ga_27   
   CG   CD1   HD1     ga_25   
   CG   CD1   CE1     ga_27   
  HD1   CD1   CE1     ga_25   
   CG   CD2   HD2     ga_25   
   CG   CD2   CE2     ga_27   
  HD2   CD2   CE2     ga_25   
  CD1   CE1   HE1     ga_25   
  CD1   CE1    CZ     ga_27   
  HE1   CE1    CZ     ga_25   
  CD2   CE2   HE2     ga_25   
  CD2   CE2    CZ     ga_27   
  HE2   CE2    CZ     ga_25   
  CE1    CZ   CE2     ga_27   
  CE1    CZ    OH     ga_27   
  CE2    CZ    OH     ga_27   
   CZ    OH   HH1     ga_12   
   CZ    OH   HH2     ga_12   
  HH1    OH   HH2     ga_CtrHH   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   CG   CD1   CD2    CB     gi_1    
   CG   CD1   CE1    CZ     gi_1    
   CG   CD2   CE2    CZ     gi_1    
  CD1    CG   CD2   CE2     gi_1    
  CD1    CG   CE1   HD1     gi_1    
  CD1   CE1    CZ   CE2     gi_1    
  CD2    CG   CD1   CE1     gi_1    
  CD2    CG   CE2   HD2     gi_1    
  CD2   CE2    CZ   CE1     gi_1    
  HE1   CD1    CZ   CE1     gi_1    
  HE2   CD2    CZ   CE2     gi_1    
   CZ   CE1   CE2    OH     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG   CD1     gd_40   
  CE1    CZ    OH   HH1     gd_11   

[ MA0 ] ; Me-Arg
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD   CH2     0.00000     2
   NE    NE    -0.31000     2
   HE     H     0.31000     2
   CZ     C     0.26600     2
  NH1    NE    -0.67400     2
 HH11     H     0.00000     2
 HH12     H     0.40800     2
  NH2    NZ    -0.88000     2
 HH21     H     0.44000     2
 HH22     H     0.44000     2
   CX   CH3     0.00000     3 ; added for extra Methyl group
    C     C       0.450     4
    O     O      -0.450     4
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA    CX    gb_27    ; added for extra Methyl group
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    NE    gb_21   
   NE    HE    gb_2    
   NE    CZ    gb_11   
   CZ   NH1    gb_11   
   CZ   NH2    gb_11   
  NH1  HH11    gb_2    
  NH1  HH12    gb_2    
  NH2  HH21    gb_2    
  NH2  HH22    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
    N    CA    CX     ga_13    ; added for extra Methyl group
   CX    CA     C     ga_13    ; added for extra Methyl group
   CB    CA    CX     ga_13    ; added for extra Methyl group
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    NE     ga_13   
   CD    NE    HE     ga_20   
   CD    NE    CZ     ga_33   
   HE    NE    CZ     ga_23   
   NE    CZ   NH1     ga_28   
   NE    CZ   NH2     ga_28   
  NH1    CZ   NH2     ga_28   
   CZ   NH1  HH11     ga_23   
   CZ   NH1  HH12     ga_23   
 HH11   NH1  HH12     ga_24   
   CZ   NH2  HH21     ga_23   
   CZ   NH2  HH22     ga_23   
 HH21   NH2  HH22     ga_24   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   NE    CD    CZ    HE     gi_1    
   CZ   NH1   NH2    NE     gi_1    
  NH1  HH11  HH12    CZ     gi_1    
  NH2  HH21  HH22    CZ     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    NE     gd_34   
   CG    CD    NE    CZ     gd_39   
   CD    NE    CZ   NH1     gd_14   
   NE    CZ   NH1  HH11     gd_14   
   NE    CZ   NH2  HH21     gd_14   

[ MA1 ] ; Me-Arg
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD   CH2     0.00000     2
   NE    NE    -0.31000     2
   HE     H     0.31000     2
   CZ     C     0.26600     2
  NH1    NE    -0.67400     2
 HH11     H     0.40800     2
 HH12     H     0.00000     2
  NH2    NZ    -0.88000     2
 HH21     H     0.44000     2
 HH22     H     0.44000     2
   CX   CH3     0.00000     3 ; added for extra Methyl group
    C     C       0.450     4
    O     O      -0.450     4
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA    CX    gb_27    ; added for extra Methyl group
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    NE    gb_21   
   NE    HE    gb_2    
   NE    CZ    gb_11   
   CZ   NH1    gb_11   
   CZ   NH2    gb_11   
  NH1  HH11    gb_2    
  NH1  HH12    gb_2    
  NH2  HH21    gb_2    
  NH2  HH22    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
    N    CA    CX     ga_13    ; added for extra Methyl group
   CX    CA     C     ga_13    ; added for extra Methyl group
   CB    CA    CX     ga_13    ; added for extra Methyl group
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    NE     ga_13   
   CD    NE    HE     ga_20   
   CD    NE    CZ     ga_33   
   HE    NE    CZ     ga_23   
   NE    CZ   NH1     ga_28   
   NE    CZ   NH2     ga_28   
  NH1    CZ   NH2     ga_28   
   CZ   NH1  HH11     ga_23   
   CZ   NH1  HH12     ga_23   
 HH11   NH1  HH12     ga_24   
   CZ   NH2  HH21     ga_23   
   CZ   NH2  HH22     ga_23   
 HH21   NH2  HH22     ga_24   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   NE    CD    CZ    HE     gi_1    
   CZ   NH1   NH2    NE     gi_1    
  NH1  HH11  HH12    CZ     gi_1    
  NH2  HH21  HH22    CZ     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    NE     gd_34   
   CG    CD    NE    CZ     gd_39   
   CD    NE    CZ   NH1     gd_14   
   NE    CZ   NH1  HH11     gd_14   
   NE    CZ   NH2  HH21     gd_14   

[ MA2 ] ; Me-Arg
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD   CH2     0.00000     2
   NE    NE    -0.31000     2
   HE     H     0.31000     2
   CZ     C     0.26600     2
  NH1    NZ    -0.88000     2
 HH11     H     0.44000     2
 HH12     H     0.44000     2
  NH2    NE    -0.67400     2
 HH21     H     0.00000     2
 HH22     H     0.40800     2
   CX   CH3     0.00000     3 ; added for extra Methyl group
    C     C       0.450     4
    O     O      -0.450     4
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA    CX    gb_27    ; added for extra Methyl group
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    NE    gb_21   
   NE    HE    gb_2    
   NE    CZ    gb_11   
   CZ   NH1    gb_11   
   CZ   NH2    gb_11   
  NH1  HH11    gb_2    
  NH1  HH12    gb_2    
  NH2  HH21    gb_2    
  NH2  HH22    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
    N    CA    CX     ga_13    ; added for extra Methyl group
   CX    CA     C     ga_13    ; added for extra Methyl group
   CB    CA    CX     ga_13    ; added for extra Methyl group
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    NE     ga_13   
   CD    NE    HE     ga_20   
   CD    NE    CZ     ga_33   
   HE    NE    CZ     ga_23   
   NE    CZ   NH1     ga_28   
   NE    CZ   NH2     ga_28   
  NH1    CZ   NH2     ga_28   
   CZ   NH1  HH11     ga_23   
   CZ   NH1  HH12     ga_23   
 HH11   NH1  HH12     ga_24   
   CZ   NH2  HH21     ga_23   
   CZ   NH2  HH22     ga_23   
 HH21   NH2  HH22     ga_24   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   NE    CD    CZ    HE     gi_1    
   CZ   NH1   NH2    NE     gi_1    
  NH1  HH11  HH12    CZ     gi_1    
  NH2  HH21  HH22    CZ     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    NE     gd_34   
   CG    CD    NE    CZ     gd_39   
   CD    NE    CZ   NH1     gd_14   
   NE    CZ   NH1  HH11     gd_14   
   NE    CZ   NH2  HH21     gd_14   

[ MA3 ] ; Me-Arg
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD   CH2     0.00000     2
   NE    NE    -0.31000     2
   HE     H     0.31000     2
   CZ     C     0.26600     2
  NH1    NZ    -0.88000     2
 HH11     H     0.44000     2
 HH12     H     0.44000     2
  NH2    NE    -0.67400     2
 HH21     H     0.40800     2
 HH22     H     0.00000     2
   CX   CH3     0.00000     3 ; added for extra Methyl group
    C     C       0.450     4
    O     O      -0.450     4
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA    CX    gb_27    ; added for extra Methyl group
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    NE    gb_21   
   NE    HE    gb_2    
   NE    CZ    gb_11   
   CZ   NH1    gb_11   
   CZ   NH2    gb_11   
  NH1  HH11    gb_2    
  NH1  HH12    gb_2    
  NH2  HH21    gb_2    
  NH2  HH22    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
    N    CA    CX     ga_13    ; added for extra Methyl group
   CX    CA     C     ga_13    ; added for extra Methyl group
   CB    CA    CX     ga_13    ; added for extra Methyl group
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    NE     ga_13   
   CD    NE    HE     ga_20   
   CD    NE    CZ     ga_33   
   HE    NE    CZ     ga_23   
   NE    CZ   NH1     ga_28   
   NE    CZ   NH2     ga_28   
  NH1    CZ   NH2     ga_28   
   CZ   NH1  HH11     ga_23   
   CZ   NH1  HH12     ga_23   
 HH11   NH1  HH12     ga_24   
   CZ   NH2  HH21     ga_23   
   CZ   NH2  HH22     ga_23   
 HH21   NH2  HH22     ga_24   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   NE    CD    CZ    HE     gi_1    
   CZ   NH1   NH2    NE     gi_1    
  NH1  HH11  HH12    CZ     gi_1    
  NH2  HH21  HH22    CZ     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    NE     gd_34   
   CG    CD    NE    CZ     gd_39   
   CD    NE    CZ   NH1     gd_14   
   NE    CZ   NH1  HH11     gd_14   
   NE    CZ   NH2  HH21     gd_14   

[ MA4 ] ; Me-Arg
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.00000     1
   CG   CH2     0.00000     1
   CD   CH2     0.09000     2
   NE    NE    -0.11000     2
   HE     H     0.24000     2
   CZ     C     0.34000     2
  NH1    NZ    -0.26000     2
 HH11     H     0.24000     2
 HH12     H     0.24000     2
  NH2    NZ    -0.26000     2
 HH21     H     0.24000     2
 HH22     H     0.24000     2
   CX   CH3     0.00000     3 ; added for extra Methyl group
    C     C       0.450     4
    O     O      -0.450     4
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA    CX    gb_27    ; added for extra Methyl group
   CA     C    gb_27   
   CB    CG    gb_27   
   CG    CD    gb_27   
   CD    NE    gb_21   
   NE    HE    gb_2    
   NE    CZ    gb_11   
   CZ   NH1    gb_11   
   CZ   NH2    gb_11   
  NH1  HH11    gb_2    
  NH1  HH12    gb_2    
  NH2  HH21    gb_2    
  NH2  HH22    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
    N    CA    CX     ga_13    ; added for extra Methyl group
   CX    CA     C     ga_13    ; added for extra Methyl group
   CB    CA    CX     ga_13    ; added for extra Methyl group
   CA    CB    CG     ga_15   
   CB    CG    CD     ga_15   
   CG    CD    NE     ga_13   
   CD    NE    HE     ga_20   
   CD    NE    CZ     ga_33   
   HE    NE    CZ     ga_23   
   NE    CZ   NH1     ga_28   
   NE    CZ   NH2     ga_28   
  NH1    CZ   NH2     ga_28   
   CZ   NH1  HH11     ga_23   
   CZ   NH1  HH12     ga_23   
 HH11   NH1  HH12     ga_24   
   CZ   NH2  HH21     ga_23   
   CZ   NH2  HH22     ga_23   
 HH21   NH2  HH22     ga_24   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
   NE    CD    CZ    HE     gi_1    
   CZ   NH1   NH2    NE     gi_1    
  NH1  HH11  HH12    CZ     gi_1    
  NH2  HH21  HH22    CZ     gi_1    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    CG     gd_34   
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
   CA    CB    CG    CD     gd_34   
   CB    CG    CD    NE     gd_34   
   CG    CD    NE    CZ     gd_39   
   CD    NE    CZ   NH1     gd_14   
   NE    CZ   NH1  HH11     gd_14   
   NE    CZ   NH2  HH21     gd_14   
; End of Residues for Me-KTP

; Begin of Donepezil blocks
; parameters from ATB.
[ DO0 ]
 [ atoms ]
  C01   CH3       0.231     1
  O02    OE      -0.311     1
  C03     C       0.191     2
  C04     C       0.301     2
  C05     C      -0.152     2
  H06    HC       0.137     2
  C07     C      -0.274     2
  O08    OE      -0.296     3
  C09   CH3       0.225     3
  C10     C      -0.334     4
  H11    HC       0.148     4
  C12     C       0.063     4
  C13   CH2       0.080     4
  C14   CH1      -0.074     5
  C15     C       0.595     5
  O16     O      -0.496     5
  C17   CH2      -0.089     5
  C18   CH1       0.336     6
  C19   CH2      -0.141     6
  C20   CH2      -0.141     7
  C21   CH2       0.128     7
  N22    NT      -0.319     7
  H23     H       0.000     7
  C24   CH2       0.063     8
  C25     C      -0.081     8
  C26     C      -0.055     8
  H27    HC       0.083     8
  C28     C      -0.055     9
  H29    HC       0.083     9
  C30     C      -0.146     9
  H31    HC       0.131     9
  C32     C      -0.060    10
  H33    HC       0.116    10
  C34     C      -0.146    10
  H35    HC       0.131    10
  C36   CH2       0.128    11
[ bonds ]
;  ai   aj  funct   c0         c1
  C01  O02    0.1410   6.5389e+06
  O02  C03    0.1380   1.1000e+07
  C03  C04    0.1430   8.1800e+06
  C03  C05    0.1390   8.6600e+06
  C04  O08    0.1380   1.1000e+07
  C04  C10    0.1400   8.5400e+06
  C05  H06    0.1090   1.2300e+07
  C05  C07    0.1390   8.6600e+06
  C07  C12    0.1390   8.6600e+06
  C07  C15    0.1480   5.7300e+06
  O08  C09    0.1410   6.5389e+06
  C10  H11    0.1090   1.2300e+07
  C10  C12    0.1390   8.6600e+06
  C12  C13    0.1490   1.4189e+07
  C13  C14    0.1540   4.2166e+06
  C14  C15    0.1540   4.2166e+06
  C14  C17    0.1520   5.4300e+06
  C15  O16    0.1210   3.4151e+07
  C17  C18    0.1530   7.1500e+06
  C18  C19    0.1530   7.1500e+06
  C18  C20    0.1530   7.1500e+06
  C19  C36    0.1520   5.4300e+06
  C20  C21    0.1520   5.4300e+06
  C21  N22    0.1520   5.4300e+06
  N22  H23    0.1000   1.8700e+07
  N22  C24    0.1530   7.1500e+06
  N22  C36    0.1520   5.4300e+06
  C24  C25    0.1490   1.4189e+07
  C25  C26    0.1390   8.6600e+06
  C25  C28    0.1390   8.6600e+06
  C26  H27    0.1090   1.2300e+07
  C26  C34    0.1390   8.6600e+06
  C28  H29    0.1090   1.2300e+07
  C28  C30    0.1390   8.6600e+06
  C30  H31    0.1090   1.2300e+07
  C30  C32    0.1390   8.6600e+06
  C32  H33    0.1090   1.2300e+07
  C32  C34    0.1390   8.6600e+06
  C34  H35    0.1090   1.2300e+07
[ angles ]
;  ai   aj   ak  funct   angle     fc
  C01  O02  C03   117.20   636.00
  O02  C03  C04   115.00   610.00
  O02  C03  C05   126.00   640.00
  C04  C03  C05   120.00   560.00
  C03  C04  O08   115.00   610.00
  C03  C04  C10   120.00   560.00
  O08  C04  C10   126.00   640.00
  C03  C05  H06   120.00   505.00
  C03  C05  C07   120.00   560.00
  H06  C05  C07   120.00   505.00
  C05  C07  C12   120.00   560.00
  C05  C07  C15   126.00   640.00
  C12  C07  C15   109.50   520.00
  C04  O08  C09   118.00  7474.41
  C04  C10  H11   120.00   505.00
  C04  C10  C12   120.00   560.00
  H11  C10  C12   120.00   505.00
  C07  C12  C10   120.00   560.00
  C07  C12  C13   111.00   530.00
  C10  C12  C13   126.00   640.00
  C12  C13  C14   109.50   520.00
  C13  C14  C15   109.50   520.00
  C13  C14  C17   111.00   530.00
  C15  C14  C17   111.00   530.00
  C07  C15  C14   109.50   520.00
  C07  C15  O16   126.00   640.00
  C14  C15  O16   126.00   640.00
  C14  C17  C18   111.00   530.00
  C17  C18  C19   111.00   530.00
  C17  C18  C20   111.00   530.00
  C19  C18  C20   109.50   520.00
  C18  C19  C36   111.00   530.00
  C18  C20  C21   111.00   530.00
  C20  C21  N22   109.50   520.00
  C21  N22  H23   109.50   425.00
  C21  N22  C24   116.00   620.00
  C21  N22  C36   110.00  4763.46
  H23  N22  C24   109.50   425.00
  H23  N22  C36   109.50   425.00
  C24  N22  C36   116.00   620.00
  N22  C24  C25   109.50   520.00
  C24  C25  C26   120.00   560.00
  C24  C25  C28   120.00   560.00
  C26  C25  C28   120.00   560.00
  C25  C26  H27   120.00   505.00
  C25  C26  C34   120.00   560.00
  H27  C26  C34   120.00   505.00
  C25  C28  H29   120.00   505.00
  C25  C28  C30   120.00   560.00
  H29  C28  C30   120.00   505.00
  C28  C30  H31   120.00   505.00
  C28  C30  C32   120.00   560.00
  H31  C30  C32   120.00   505.00
  C30  C32  H33   120.00   505.00
  C30  C32  C34   120.00   560.00
  H33  C32  C34   120.00   505.00
  C26  C34  C32   120.00   560.00
  C26  C34  H35   120.00   505.00
  C32  C34  H35   120.00   505.00
  C19  C36  N22   111.00   530.00
 [ impropers ]
; GROMOS improper dihedrals
;  ai   aj   ak   al  funct   angle     fc
  C03  C04  C05  O02      0.00   167.36
  C04  C03  C10  O08      0.00   167.36
  C10  C04  C12  H11      0.00   167.36
  C12  C10  C07  C13      0.00   167.36
  C07  C12  C05  C15      0.00   167.36
  C05  C03  C07  H06      0.00   167.36
  C15  C07  C14  O16      0.00   167.36
  C25  C24  C26  C28      0.00   167.36
  C26  C25  C34  H27      0.00   167.36
  C34  C26  C32  H35      0.00   167.36
  C32  C34  C30  H33      0.00   167.36
  C30  C32  C28  H31      0.00   167.36
  C28  C25  C30  H29      0.00   167.36
  C14  C13  C15  C17     35.26   334.72
  C18  C19  C17  C20     35.26   334.72
[ dihedrals ]
;  ai   aj   ak   al  funct    ph0      cp     mult
  C01  O02  C03  C04    180.00    24.00    2
  C05  C03  C04  C10    180.00    41.80    2
  C04  C03  C05  C07    180.00    41.80    2
  C03  C04  O08  C09    180.00    24.00    2
  C03  C04  C10  C12    180.00    41.80    2
  C03  C05  C07  C12    180.00    41.80    2
  C05  C07  C12  C10    180.00    41.80    2
  C12  C07  C15  C14    180.00     5.86    2
  C04  C10  C12  C07    180.00    41.80    2
  C10  C12  C13  C14    180.00     1.00    6
  C12  C13  C14  C15    180.00     1.00    3
  C13  C14  C15  C07    180.00     1.00    6
  C15  C14  C17  C18      0.00     5.92    3
  C14  C17  C18  C19      0.00     5.92    3
  C17  C18  C19  C36      0.00     5.92    3
  C17  C18  C20  C21      0.00     5.92    3
  C18  C19  C36  N22      0.00     5.92    3
  C18  C20  C21  N22      0.00     5.92    3
  C20  C21  N22  C36      0.00     1.05    3
  C36  N22  C24  C25      0.00     1.05    3
  C21  N22  C36  C19      0.00     1.05    3
  N22  C24  C25  C26      0.00     1.00    6
  C28  C25  C26  C34    180.00    41.80    2
  C26  C25  C28  C30    180.00    41.80    2
  C25  C26  C34  C32    180.00    41.80    2
  C25  C28  C30  C32    180.00    41.80    2
  C28  C30  C32  C34    180.00    41.80    2
  C30  C32  C34  C26    180.00    41.80    2
[ exclusions ]
;  ai   aj  funct  ;  GROMOS 1-4 exclusions
  O02  H06
  O02  O08
  C03  H11
  C03  C12
  C03  C15
  C04  H06
  C04  C07
  C04  C13
  C05  O08
  C05  C10
  C05  C13
  C05  O16
  H06  C15
  C07  H11
  C07  C17
  O08  H11
  O08  C12
  C10  C14
  C10  C15
  H11  C13
  C12  O16
  C12  C17
  C24  H27
  C24  H29
  C24  C30
  C24  C34
  C25  H31
  C25  C32
  C25  H35
  C26  H29
  C26  C30
  C26  H33
  H27  C28
  H27  C32
  H27  H35
  C28  H33
  C28  C34
  H29  H31
  H29  C32
  C30  H35
  H31  H33
  H31  C34
  H33  H35

[ DO1 ]
 [ atoms ]
  C01   CH3       0.231     1
  O02    OE      -0.311     1
  C03     C       0.191     2
  C04     C       0.301     2
  C05     C      -0.152     2
  H06    HC       0.137     2
  C07     C      -0.274     2
  O08    OE      -0.296     3
  C09   CH3       0.225     3
  C10     C      -0.334     4
  H11    HC       0.148     4
  C12     C       0.063     4
  C13   CH2       0.080     4
  C14   CH1      -0.074     5
  C15     C       0.595     5
  O16     O      -0.496     5
  C17   CH2      -0.089     5
  C18   CH1       0.336     6
  C19   CH2      -0.141     6
  C20   CH2      -0.141     7
  C21   CH2       0.270     7
  N22    NL      -0.056     7
  H23     H       0.202     7
  C24   CH2       0.314     8
  C25     C      -0.081     8
  C26     C      -0.055     8
  H27    HC       0.083     8
  C28     C      -0.055     9
  H29    HC       0.083     9
  C30     C      -0.146     9
  H31    HC       0.131     9
  C32     C      -0.060    10
  H33    HC       0.116    10
  C34     C      -0.146    10
  H35    HC       0.131    10
  C36   CH2       0.270    11
[ bonds ]
;  ai   aj  funct   c0         c1
  C01  O02    0.1410   6.5389e+06
  O02  C03    0.1380   1.1000e+07
  C03  C04    0.1430   8.1800e+06
  C03  C05    0.1390   8.6600e+06
  C04  O08    0.1380   1.1000e+07
  C04  C10    0.1400   8.5400e+06
  C05  H06    0.1090   1.2300e+07
  C05  C07    0.1390   8.6600e+06
  C07  C12    0.1390   8.6600e+06
  C07  C15    0.1480   5.7300e+06
  O08  C09    0.1410   6.5389e+06
  C10  H11    0.1090   1.2300e+07
  C10  C12    0.1390   8.6600e+06
  C12  C13    0.1490   1.4189e+07
  C13  C14    0.1540   4.2166e+06
  C14  C15    0.1540   4.2166e+06
  C14  C17    0.1520   5.4300e+06
  C15  O16    0.1210   3.4151e+07
  C17  C18    0.1530   7.1500e+06
  C18  C19    0.1530   7.1500e+06
  C18  C20    0.1530   7.1500e+06
  C19  C36    0.1520   5.4300e+06
  C20  C21    0.1520   5.4300e+06
  C21  N22    0.1520   5.4300e+06
  N22  H23    0.1000   1.8700e+07
  N22  C24    0.1530   7.1500e+06
  N22  C36    0.1520   5.4300e+06
  C24  C25    0.1490   1.4189e+07
  C25  C26    0.1390   8.6600e+06
  C25  C28    0.1390   8.6600e+06
  C26  H27    0.1090   1.2300e+07
  C26  C34    0.1390   8.6600e+06
  C28  H29    0.1090   1.2300e+07
  C28  C30    0.1390   8.6600e+06
  C30  H31    0.1090   1.2300e+07
  C30  C32    0.1390   8.6600e+06
  C32  H33    0.1090   1.2300e+07
  C32  C34    0.1390   8.6600e+06
  C34  H35    0.1090   1.2300e+07
[ angles ]
;  ai   aj   ak  funct   angle     fc
  C01  O02  C03   117.20   636.00
  O02  C03  C04   115.00   610.00
  O02  C03  C05   126.00   640.00
  C04  C03  C05   120.00   560.00
  C03  C04  O08   115.00   610.00
  C03  C04  C10   120.00   560.00
  O08  C04  C10   126.00   640.00
  C03  C05  H06   120.00   505.00
  C03  C05  C07   120.00   560.00
  H06  C05  C07   120.00   505.00
  C05  C07  C12   120.00   560.00
  C05  C07  C15   126.00   640.00
  C12  C07  C15   109.50   520.00
  C04  O08  C09   118.00  7474.41
  C04  C10  H11   120.00   505.00
  C04  C10  C12   120.00   560.00
  H11  C10  C12   120.00   505.00
  C07  C12  C10   120.00   560.00
  C07  C12  C13   111.00   530.00
  C10  C12  C13   126.00   640.00
  C12  C13  C14   109.50   520.00
  C13  C14  C15   109.50   520.00
  C13  C14  C17   111.00   530.00
  C15  C14  C17   111.00   530.00
  C07  C15  C14   109.50   520.00
  C07  C15  O16   126.00   640.00
  C14  C15  O16   126.00   640.00
  C14  C17  C18   111.00   530.00
  C17  C18  C19   111.00   530.00
  C17  C18  C20   111.00   530.00
  C19  C18  C20   109.50   520.00
  C18  C19  C36   111.00   530.00
  C18  C20  C21   111.00   530.00
  C20  C21  N22   109.50   520.00
  C21  N22  H23   109.50   425.00
  C21  N22  C24   116.00   620.00
  C21  N22  C36   110.00  4763.46
  H23  N22  C24   109.50   425.00
  H23  N22  C36   109.50   425.00
  C24  N22  C36   116.00   620.00
  N22  C24  C25   109.50   520.00
  C24  C25  C26   120.00   560.00
  C24  C25  C28   120.00   560.00
  C26  C25  C28   120.00   560.00
  C25  C26  H27   120.00   505.00
  C25  C26  C34   120.00   560.00
  H27  C26  C34   120.00   505.00
  C25  C28  H29   120.00   505.00
  C25  C28  C30   120.00   560.00
  H29  C28  C30   120.00   505.00
  C28  C30  H31   120.00   505.00
  C28  C30  C32   120.00   560.00
  H31  C30  C32   120.00   505.00
  C30  C32  H33   120.00   505.00
  C30  C32  C34   120.00   560.00
  H33  C32  C34   120.00   505.00
  C26  C34  C32   120.00   560.00
  C26  C34  H35   120.00   505.00
  C32  C34  H35   120.00   505.00
  C19  C36  N22   111.00   530.00
 [ impropers ]
; GROMOS improper dihedrals
;  ai   aj   ak   al  funct   angle     fc
  C03  C04  C05  O02      0.00   167.36
  C04  C03  C10  O08      0.00   167.36
  C10  C04  C12  H11      0.00   167.36
  C12  C10  C07  C13      0.00   167.36
  C07  C12  C05  C15      0.00   167.36
  C05  C03  C07  H06      0.00   167.36
  C15  C07  C14  O16      0.00   167.36
  C25  C24  C26  C28      0.00   167.36
  C26  C25  C34  H27      0.00   167.36
  C34  C26  C32  H35      0.00   167.36
  C32  C34  C30  H33      0.00   167.36
  C30  C32  C28  H31      0.00   167.36
  C28  C25  C30  H29      0.00   167.36
  C14  C13  C15  C17     35.26   334.72
  C18  C19  C17  C20     35.26   334.72
[ dihedrals ]
;  ai   aj   ak   al  funct    ph0      cp     mult
  C01  O02  C03  C04    180.00    24.00    2
  C05  C03  C04  C10    180.00    41.80    2
  C04  C03  C05  C07    180.00    41.80    2
  C03  C04  O08  C09    180.00    24.00    2
  C03  C04  C10  C12    180.00    41.80    2
  C03  C05  C07  C12    180.00    41.80    2
  C05  C07  C12  C10    180.00    41.80    2
  C12  C07  C15  C14    180.00     5.86    2
  C04  C10  C12  C07    180.00    41.80    2
  C10  C12  C13  C14    180.00     1.00    6
  C12  C13  C14  C15    180.00     1.00    3
  C13  C14  C15  C07    180.00     1.00    6
  C15  C14  C17  C18      0.00     5.92    3
  C14  C17  C18  C19      0.00     5.92    3
  C17  C18  C19  C36      0.00     5.92    3
  C17  C18  C20  C21      0.00     5.92    3
  C18  C19  C36  N22      0.00     5.92    3
  C18  C20  C21  N22      0.00     5.92    3
  C20  C21  N22  C36      0.00     1.05    3
  C36  N22  C24  C25      0.00     1.05    3
  C21  N22  C36  C19      0.00     1.05    3
  N22  C24  C25  C26      0.00     1.00    6
  C28  C25  C26  C34    180.00    41.80    2
  C26  C25  C28  C30    180.00    41.80    2
  C25  C26  C34  C32    180.00    41.80    2
  C25  C28  C30  C32    180.00    41.80    2
  C28  C30  C32  C34    180.00    41.80    2
  C30  C32  C34  C26    180.00    41.80    2
[ exclusions ]
;  ai   aj  funct  ;  GROMOS 1-4 exclusions
  O02  H06
  O02  O08
  C03  H11
  C03  C12
  C03  C15
  C04  H06
  C04  C07
  C04  C13
  C05  O08
  C05  C10
  C05  C13
  C05  O16
  H06  C15
  C07  H11
  C07  C17
  O08  H11
  O08  C12
  C10  C14
  C10  C15
  H11  C13
  C12  O16
  C12  C17
  C24  H27
  C24  H29
  C24  C30
  C24  C34
  C25  H31
  C25  C32
  C25  H35
  C26  H29
  C26  C30
  C26  H33
  H27  C28
  H27  C32
  H27  H35
  C28  H33
  C28  C34
  H29  H31
  H29  C32
  C30  H35
  H31  H33
  H31  C34
  H33  H35
; End  of Donepezil blocks

; Begin of Galantamine blocks
; parameters from ATB.
[ GA0 ]
 [ atoms ]
  C01   CH3       0.180     1
  O02    OE      -0.232     2
  C03     C       0.305     2
  C04     C      -0.277     2
  H05    HC       0.167     2
  C06     C       0.157     3
  O07    OE      -0.491     3
  C08     C       0.682     3
  H09    HC      -0.021     3
  C10     C      -0.140     3
  C11     C      -0.015     4
  C12     C       0.010     4
  H13    HC       0.111     4
  C14     C      -0.502     4
  H15    HC       0.182     4
  C16     C       0.715     5
  H17    HC       0.008     5
  O18    OA      -0.704     5
  H19     H       0.454     5
  C20   CH2      -0.386     5
  C21   CH2      -0.144     6
  C22   CH2       0.117     6
  N23    NT      -0.161     7
  H24     H       0.000     7
  C25   CH2       0.029     7
  C26   CH3       0.015     7
  C27     C      -0.012     8
  C28     C      -0.199     8
  H29    HC       0.154     8
[ bonds ]
;  ai   aj  funct   c0         c1
  C01  O02    0.1430   8.1800e+06
  O02  C03    0.1360   1.0200e+07
  C03  C04    0.1400   8.5400e+06
  C03  C06    0.1400   8.5400e+06
  C04  H05    0.1090   1.2300e+07
  C04  C28    0.1400   8.5400e+06
  C06  O07    0.1380   1.1000e+07
  C06  C10    0.1390   8.6600e+06
  O07  C08    0.1470   8.7100e+06
  C08  H09    0.1090   1.2300e+07
  C08  C11    0.1560   3.0819e+06
  C08  C20    0.1520   5.4300e+06
  C10  C11    0.1520   5.4300e+06
  C10  C27    0.1390   8.6600e+06
  C11  C12    0.1520   5.4300e+06
  C11  C21    0.1540   4.2166e+06
  C12  H13    0.1090   1.2300e+07
  C12  C14    0.1330   1.1800e+07
  C14  H15    0.1090   1.2300e+07
  C14  C16    0.1520   5.4300e+06
  C16  H17    0.1090   1.2300e+07
  C16  O18    0.1430   8.1800e+06
  C16  C20    0.1530   7.1500e+06
  O18  H19    0.0972   1.9581e+07
  C21  C22    0.1530   7.1500e+06
  C22  N23    0.1520   5.4300e+06
  N23  H24    0.1030   3.2991e+06
  N23  C25    0.1530   7.1500e+06
  N23  C26    0.1510   3.7279e+06
  C25  C27    0.1500   8.3700e+06
  C27  C28    0.1400   8.5400e+06
  C28  H29    0.1090   1.2300e+07
[ angles ]
;  ai   aj   ak  funct   angle     fc
  C01  O02  C03    118.00  7474.41
  O02  C03  C04    126.00   640.00
  O02  C03  C06    117.00   635.00
  C04  C03  C06    120.00   560.00
  C03  C04  H05    120.00   505.00
  C03  C04  C28    120.00   560.00
  H05  C04  C28    120.00   505.00
  C03  C06  O07    126.00   640.00
  C03  C06  C10    120.00   560.00
  O07  C06  C10    115.00   610.00
  C06  O07  C08    109.50   450.00
  O07  C08  H09    106.00  1733.55
  O07  C08  C11    109.50   520.00
  O07  C08  C20    109.50   520.00
  H09  C08  C11    109.00  1680.51
  H09  C08  C20    110.30   524.00
  C11  C08  C20    111.00   530.00
  C06  C10  C11    109.50   520.00
  C06  C10  C27    120.00   560.00
  C11  C10  C27    132.00   760.00
  C08  C11  C10    100.00   475.00
  C08  C11  C12    111.00   530.00
  C08  C11  C21    111.00   530.00
  C10  C11  C12    109.50   520.00
  C10  C11  C21    111.00   530.00
  C12  C11  C21    111.00   530.00
  C11  C12  H13    120.00   505.00
  C11  C12  C14    126.00   640.00
  H13  C12  C14    120.00   505.00
  C12  C14  H15    120.00   505.00
  C12  C14  C16    126.00   640.00
  H15  C14  C16    120.00   505.00
  C14  C16  H17    109.00  1680.51
  C14  C16  O18    111.00   530.00
  C14  C16  C20    111.00   530.00
  H17  C16  O18    104.00   490.00
  H17  C16  C20    109.00  1680.51
  O18  C16  C20    111.00   530.00
  C16  O18  H19    109.50   450.00
  C08  C20  C16    111.00   530.00
  C11  C21  C22    120.00   560.00
  C21  C22  N23    115.00   610.00
  C22  N23  H24    109.50   425.00
  C22  N23  C25    116.00   620.00
  C22  N23  C26    109.50   285.00
  H24  N23  C25    109.50   425.00
  H24  N23  C26    109.50   425.00
  C25  N23  C26    110.30   524.00
  N23  C25  C27    115.00   610.00
  C10  C27  C25    120.00   560.00
  C10  C27  C28    120.00   560.00
  C25  C27  C28    120.00   560.00
  C04  C28  C27    120.00   560.00
  C04  C28  H29    120.00   505.00
  C27  C28  H29    120.00   505.00
[ impropers ]
; GROMOS improper dihedrals
;  ai   aj   ak   al  funct   angle     fc
  C12  C14  C11  H13     0.00   167.36
  C14  C12  C16  H15     0.00   167.36
  C03  C04  C06  O02     0.00   167.36
  C04  C03  C28  H05     0.00   167.36
  C28  C04  C27  H29     0.00   167.36
  C06  O07  C03  C10     0.00   167.36
  C10  C11  C06  C27     0.00   167.36
  C27  C28  C25  C10     0.00   167.36
  C16  C20  C14  O18    35.26   334.72
  C08  C11  C20  O07    35.26   334.72
[ dihedrals ]
;  ai   aj   ak   al  funct    ph0      cp     mult
  C01  O02  C03  C04    180.00    24.00    2
  C06  C03  C04  C28    180.00    41.80    2
  C04  C03  C06  C10    180.00    41.80    2
  C03  C04  C28  C27    180.00    41.80    2
  C03  C06  O07  C08    180.00    24.00    2
  C03  C06  C10  C27    180.00    41.80    2
  C06  O07  C08  C20      0.00     1.26    3
  C20  C08  C11  C12      0.00     5.92    3
  C11  C08  C20  C16      0.00     5.92    3
  C06  C10  C11  C12      0.00     1.00    6
  C06  C10  C27  C28    180.00    41.80    2
  C08  C11  C12  C14    180.00     1.00    6
  C12  C11  C21  C22      0.00     5.92    3
  C11  C12  C14  C16    180.00    41.80    2
  C12  C14  C16  C20      0.00     1.00    6
  C14  C16  O18  H19      0.00     1.26    3
  C14  C16  C20  C08      0.00     5.92    3
  C11  C21  C22  N23      0.00     5.92    3
  C21  C22  N23  C25      0.00     1.05    3
  C22  N23  C25  C27      0.00     1.05    3
  N23  C25  C27  C28    180.00     1.00    6
  C10  C27  C28  C04    180.00    41.80    2
[ exclusions ]
;  ai   aj  funct  ;  GROMOS 1-4 exclusions
  O02  H05
  O02  O07
  O02  C10
  O02  C28
  C03  C08
  C03  C11
  C03  C27
  C03  H29
  C04  O07
  C04  C10
  C04  C25
  H05  C06
  H05  C27
  H05  H29
  C06  C12
  C06  C20
  C06  C21
  C06  C25
  C06  C28
  O07  C12
  O07  C27
  O07  C21
  C08  H13
  C08  C14
  C08  H17
  C08  O18
  C08  C27
  H09  C10
  H09  C12
  H09  C16
  H09  C21
  C10  H13
  C10  C14
  C10  C20
  C10  H29
  C11  H15
  C11  C16
  C11  C25
  C11  C28
  C12  H17
  C12  O18
  C12  C20
  C12  C27
  H13  H15
  H13  C16
  C14  C21
  H15  H17
  H15  O18
  H15  C20
  C20  C21
  C21  C25
  C21  C27

[ GA1 ]
 [ atoms ]
  C01   CH3       0.180     1
  O02    OE      -0.232     2
  C03     C       0.305     2
  C04     C      -0.277     2
  H05    HC       0.167     2
  C06     C       0.157     3
  O07    OE      -0.491     3
  C08     C       0.682     3
  H09    HC      -0.021     3
  C10     C      -0.140     3
  C11     C      -0.015     4
  C12     C       0.010     4
  H13    HC       0.111     4
  C14     C      -0.502     4
  H15    HC       0.182     4
  C16     C       0.715     5
  H17    HC       0.008     5
  O18    OA      -0.704     5
  H19     H       0.454     5
  C20   CH2      -0.386     5
  C21   CH2      -0.144     6
  C22   CH2       0.361     6
  N23    NL      -0.097     7
  H24     H       0.325     7
  C25   CH2       0.270     7
  C26   CH3       0.141     7
  C27     C      -0.012     8
  C28     C      -0.199     8
  H29    HC       0.154     8
[ bonds ]
;  ai   aj  funct   c0         c1
  C01  O02    0.1430   8.1800e+06
  O02  C03    0.1360   1.0200e+07
  C03  C04    0.1400   8.5400e+06
  C03  C06    0.1400   8.5400e+06
  C04  H05    0.1090   1.2300e+07
  C04  C28    0.1400   8.5400e+06
  C06  O07    0.1380   1.1000e+07
  C06  C10    0.1390   8.6600e+06
  O07  C08    0.1470   8.7100e+06
  C08  H09    0.1090   1.2300e+07
  C08  C11    0.1560   3.0819e+06
  C08  C20    0.1520   5.4300e+06
  C10  C11    0.1520   5.4300e+06
  C10  C27    0.1390   8.6600e+06
  C11  C12    0.1520   5.4300e+06
  C11  C21    0.1540   4.2166e+06
  C12  H13    0.1090   1.2300e+07
  C12  C14    0.1330   1.1800e+07
  C14  H15    0.1090   1.2300e+07
  C14  C16    0.1520   5.4300e+06
  C16  H17    0.1090   1.2300e+07
  C16  O18    0.1430   8.1800e+06
  C16  C20    0.1530   7.1500e+06
  O18  H19    0.0972   1.9581e+07
  C21  C22    0.1530   7.1500e+06
  C22  N23    0.1520   5.4300e+06
  N23  H24    0.1030   3.2991e+06
  N23  C25    0.1530   7.1500e+06
  N23  C26    0.1510   3.7279e+06
  C25  C27    0.1500   8.3700e+06
  C27  C28    0.1400   8.5400e+06
  C28  H29    0.1090   1.2300e+07
[ angles ]
;  ai   aj   ak  funct   angle     fc
  C01  O02  C03    118.00  7474.41
  O02  C03  C04    126.00   640.00
  O02  C03  C06    117.00   635.00
  C04  C03  C06    120.00   560.00
  C03  C04  H05    120.00   505.00
  C03  C04  C28    120.00   560.00
  H05  C04  C28    120.00   505.00
  C03  C06  O07    126.00   640.00
  C03  C06  C10    120.00   560.00
  O07  C06  C10    115.00   610.00
  C06  O07  C08    109.50   450.00
  O07  C08  H09    106.00  1733.55
  O07  C08  C11    109.50   520.00
  O07  C08  C20    109.50   520.00
  H09  C08  C11    109.00  1680.51
  H09  C08  C20    110.30   524.00
  C11  C08  C20    111.00   530.00
  C06  C10  C11    109.50   520.00
  C06  C10  C27    120.00   560.00
  C11  C10  C27    132.00   760.00
  C08  C11  C10    100.00   475.00
  C08  C11  C12    111.00   530.00
  C08  C11  C21    111.00   530.00
  C10  C11  C12    109.50   520.00
  C10  C11  C21    111.00   530.00
  C12  C11  C21    111.00   530.00
  C11  C12  H13    120.00   505.00
  C11  C12  C14    126.00   640.00
  H13  C12  C14    120.00   505.00
  C12  C14  H15    120.00   505.00
  C12  C14  C16    126.00   640.00
  H15  C14  C16    120.00   505.00
  C14  C16  H17    109.00  1680.51
  C14  C16  O18    111.00   530.00
  C14  C16  C20    111.00   530.00
  H17  C16  O18    104.00   490.00
  H17  C16  C20    109.00  1680.51
  O18  C16  C20    111.00   530.00
  C16  O18  H19    109.50   450.00
  C08  C20  C16    111.00   530.00
  C11  C21  C22    120.00   560.00
  C21  C22  N23    115.00   610.00
  C22  N23  H24    109.50   425.00
  C22  N23  C25    116.00   620.00
  C22  N23  C26    109.50   285.00
  H24  N23  C25    109.50   425.00
  H24  N23  C26    109.50   425.00
  C25  N23  C26    110.30   524.00
  N23  C25  C27    115.00   610.00
  C10  C27  C25    120.00   560.00
  C10  C27  C28    120.00   560.00
  C25  C27  C28    120.00   560.00
  C04  C28  C27    120.00   560.00
  C04  C28  H29    120.00   505.00
  C27  C28  H29    120.00   505.00
[ impropers ]
; GROMOS improper dihedrals
;  ai   aj   ak   al  funct   angle     fc
  C12  C14  C11  H13     0.00   167.36
  C14  C12  C16  H15     0.00   167.36
  C03  C04  C06  O02     0.00   167.36
  C04  C03  C28  H05     0.00   167.36
  C28  C04  C27  H29     0.00   167.36
  C06  O07  C03  C10     0.00   167.36
  C10  C11  C06  C27     0.00   167.36
  C27  C28  C25  C10     0.00   167.36
  C16  C20  C14  O18    35.26   334.72
  C08  C11  C20  O07    35.26   334.72
[ dihedrals ]
;  ai   aj   ak   al  funct    ph0      cp     mult
  C01  O02  C03  C04    180.00    24.00    2
  C06  C03  C04  C28    180.00    41.80    2
  C04  C03  C06  C10    180.00    41.80    2
  C03  C04  C28  C27    180.00    41.80    2
  C03  C06  O07  C08    180.00    24.00    2
  C03  C06  C10  C27    180.00    41.80    2
  C06  O07  C08  C20      0.00     1.26    3
  C20  C08  C11  C12      0.00     5.92    3
  C11  C08  C20  C16      0.00     5.92    3
  C06  C10  C11  C12      0.00     1.00    6
  C06  C10  C27  C28    180.00    41.80    2
  C08  C11  C12  C14    180.00     1.00    6
  C12  C11  C21  C22      0.00     5.92    3
  C11  C12  C14  C16    180.00    41.80    2
  C12  C14  C16  C20      0.00     1.00    6
  C14  C16  O18  H19      0.00     1.26    3
  C14  C16  C20  C08      0.00     5.92    3
  C11  C21  C22  N23      0.00     5.92    3
  C21  C22  N23  C25      0.00     1.05    3
  C22  N23  C25  C27      0.00     1.05    3
  N23  C25  C27  C28    180.00     1.00    6
  C10  C27  C28  C04    180.00    41.80    2
[ exclusions ]
;  ai   aj  funct  ;  GROMOS 1-4 exclusions
  O02  H05
  O02  O07
  O02  C10
  O02  C28
  C03  C08
  C03  C11
  C03  C27
  C03  H29
  C04  O07
  C04  C10
  C04  C25
  H05  C06
  H05  C27
  H05  H29
  C06  C12
  C06  C20
  C06  C21
  C06  C25
  C06  C28
  O07  C12
  O07  C27
  O07  C21
  C08  H13
  C08  C14
  C08  H17
  C08  O18
  C08  C27
  H09  C10
  H09  C12
  H09  C16
  H09  C21
  C10  H13
  C10  C14
  C10  C20
  C10  H29
  C11  H15
  C11  C16
  C11  C25
  C11  C28
  C12  H17
  C12  O18
  C12  C20
  C12  C27
  H13  H15
  H13  C16
  C14  C21
  H15  H17
  H15  O18
  H15  C20
  C20  C21
  C21  C25
  C21  C27
; End  of Galantamine blocks

; Start block for Diamino propionic acid (titrating)
[ DP0 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2    -0.24000     2
   NG    NT    -0.64000     2
  HG1     H     0.00000     2
  HG2     H     0.44000     2
  HG3     H     0.44000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    NG    gb_21
   NG   HG1    gb_2    
   NG   HG2    gb_2    
   NG   HG3    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    NG     ga_15   
   CB    NG   HG1     ga_11   
   CB    NG   HG2     ga_11   
   CB    NG   HG3     ga_11   
  HG1    NG   HG2     ga_10   
  HG1    NG   HG3     ga_10   
  HG2    NG   HG3     ga_10   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    NG     gd_34   
   CA    CB    NG    HG     gd_29
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   

[ DP1 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2    -0.24000     2
   NG    NT    -0.64000     2
  HG1     H     0.44000     2
  HG2     H     0.00000     2
  HG3     H     0.44000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    NG    gb_21
   NG   HG1    gb_2    
   NG   HG2    gb_2    
   NG   HG3    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    NG     ga_15   
   CB    NG   HG1     ga_11   
   CB    NG   HG2     ga_11   
   CB    NG   HG3     ga_11   
  HG1    NG   HG2     ga_10   
  HG1    NG   HG3     ga_10   
  HG2    NG   HG3     ga_10   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    NG     gd_34   
   CA    CB    NG    HG     gd_29
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   

[ DP2 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2    -0.24000     2
   NG    NT    -0.64000     2
  HG1     H     0.44000     2
  HG2     H     0.44000     2
  HG3     H     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    NG    gb_21
   NG   HG1    gb_2    
   NG   HG2    gb_2    
   NG   HG3    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    NG     ga_15   
   CB    NG   HG1     ga_11   
   CB    NG   HG2     ga_11   
   CB    NG   HG3     ga_11   
  HG1    NG   HG2     ga_10   
  HG1    NG   HG3     ga_10   
  HG2    NG   HG3     ga_10   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    NG     gd_34   
   CA    CB    NG    HG     gd_29
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   

[ DP3 ]
 [ atoms ]
    N     N    -0.31000     0
    H     H     0.31000     0
   CA   CH1     0.00000     1
   CB   CH2     0.12700     2
   NG    NL     0.12900     2
  HG1     H     0.24800     2
  HG2     H     0.24800     2
  HG3     H     0.24800     2
    C     C       0.450     3
    O     O      -0.450     3
 [ bonds ]
    N     H    gb_2    
    N    CA    gb_21   
   CA    CB    gb_27   
   CA     C    gb_27   
   CB    NG    gb_21
   NG   HG1    gb_2    
   NG   HG2    gb_2    
   NG   HG3    gb_2    
    C     O    gb_5    
    C    +N    gb_10   
 [ angles ]
;  ai    aj    ak   gromos type
   -C     N     H     ga_32   
   -C     N    CA     ga_31   
    H     N    CA     ga_18   
    N    CA    CB     ga_13   
    N    CA     C     ga_13   
   CB    CA     C     ga_13   
   CA    CB    NG     ga_15   
   CB    NG   HG1     ga_11   
   CB    NG   HG2     ga_11   
   CB    NG   HG3     ga_11   
  HG1    NG   HG2     ga_10   
  HG1    NG   HG3     ga_10   
  HG2    NG   HG3     ga_10   
   CA     C     O     ga_30   
   CA     C    +N     ga_19   
    O     C    +N     ga_33   
 [ impropers ]
;  ai    aj    ak    al   gromos type
    N    -C    CA     H     gi_1    
   CA     N     C    CB     gi_2    
    C    CA    +N     O     gi_1    
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  -CA    -C     N    CA     gd_14   
   -C     N    CA     C     gd_42 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
   -C     N    CA     C     gd_43 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
    N    CA    CB    NG     gd_34   
   CA    CB    NG    HG     gd_29
    N    CA     C    +N     gd_44 ;backbone dihedral, changed by Ying Xue Sep 29. 2009
    N    CA     C    +N     gd_45 ;backbone dihedral, changed by Ying Xue Sep 29. 2009   
; End block for Diamino propionic acid (titrating)

; Blocks for anti-tumoral compounds: Sunitinib (SU0 and SU1)
; & Nintedanib (NI0, NI1, and NI2)

[ SU0 ]
 [ atoms ]
  F29     F    -0.200       0
  C15     C     0.270       0
   C7     C    -0.210       0
   H6    HC     0.190       0
   C6     C    -0.220       0
   H5    HC     0.190       0
   C5     C    -0.210       0
   H4    HC     0.190       0
  C17     C    -0.060       1
  C16     C     0.230       1
  N24     N    -0.590       1
  H12     H     0.420       1
  C21     C     0.640       2
  O27     O    -0.640       2
  C20     C    -0.090       3
  C12     C    -0.100       3
  H10    HC     0.190       3
  C18     C    -0.000       4
  N23     N    -0.390       4
  H11     H     0.390       4
  C14     C     0.400       5
  C19     C    -0.580       5
  C13     C     0.180       5
   C3   CH3     0.000       5
   C4   CH3     0.000       5
  C22     C     0.800       6
  O28     O    -0.660       6
  N25     N    -0.740       6
  H13     H     0.420       6
  C37   CH2     0.180       6
  C38   CH2     0.310       7
   N4    NT    -0.750       7
  H18     H     0.000       7
  C40   CH2     0.220       7
  C41   CH3     0.000       7
  C39   CH2     0.220       7
  C42   CH3     0.000       7
  
 [ bonds ]
   F29  C15      0.1360   1.0200e+07
   C15   C7      0.1410   6.5389e+06
   C15   C5      0.1400   8.5400e+06
    C7   H6      0.1090   1.2300e+07
    C7  C17      0.1380   1.1000e+07
   C17  C16      0.1440   3.3758e+05
   C17  C20      0.1470   8.7100e+06
   C16  N24      0.1400   8.5400e+06
   C16   C6      0.1390   8.6600e+06
   N24  H12      0.0985   8.2455e+07
   N24  C21      0.1400   8.5400e+06
   C21  O27      0.1250   1.3400e+07
   C21  C20      0.1510   3.7279e+06
   C20  C12      0.1340   1.0500e+07
   C12  H10      0.1110   4.8697e+06
   C12  C18      0.1435   6.1000e+06
   C18  N23      0.1400   8.5400e+06
   C18  C13      0.1420   3.2236e+06
   N23  H11      0.1000   1.8700e+07
   N23  C14      0.1380   1.1000e+07
   C14  C19      0.1430   8.1800e+06
   C14   C4      0.1480   5.7300e+06
   C19  C22      0.1450   5.2319e+06
   C19  C13      0.1435   6.1000e+06
   C22  O28      0.1250   1.3400e+07
   C22  N25      0.1400   8.5400e+06
   N25  H13      0.1000   1.8700e+07
   N25  C37      0.1420   3.2236e+06
   C37  C38      0.1560   3.0819e+06
   C38   N4      0.1500   8.3700e+06
    N4  H18      0.1030   3.2991e+06
    N4  C40      0.1500   8.3700e+06
    N4  C39      0.1500   8.3700e+06
   C40  C41      0.1520   5.4300e+06
   C39  C42      0.1520   5.4300e+06
   C13   C3      0.1470   8.7100e+06
    C6   H5      0.1090   1.2300e+07
    C6   C5      0.1390   8.6600e+06
    C5   H4      0.1100   1.2100e+07

[ angles ]
;  ai    aj    ak   gromos type
  F29  C15   C7      120.00   560.00
  F29  C15   C5      120.00   560.00
   C7  C15   C5      120.00   560.00
  C15   C7   H6      120.00   505.00
  C15   C7  C17      120.00   560.00
   H6   C7  C17      120.00   505.00
   C7  C17  C16      120.00   560.00
   C7  C17  C20      132.00   760.00
  C16  C17  C20      109.50   520.00
  C17  C16  N24      109.50   520.00
  C17  C16   C6      120.00   560.00
  N24  C16   C6      126.00   640.00
  C16  N24  H12      123.00   415.00
  C16  N24  C21      110.00   285.00
  H12  N24  C21      123.00   415.00
  N24  C21  O27      124.00   730.00
  N24  C21  C20      108.00   465.00
  O27  C21  C20      126.00   640.00
  C17  C20  C21      109.50   520.00
  C17  C20  C12      126.00   640.00
  C21  C20  C12      132.00   760.00
  C20  C12  H10      120.00   505.00
  C20  C12  C18      132.00   760.00
  H10  C12  C18      113.00   545.00
  C12  C18  N23      126.00   640.00
  C12  C18  C13      126.00   640.00
  N23  C18  C13      108.00   465.00
  C18  N23  H11      123.00   415.00
  C18  N23  C14      109.60   450.00
  H11  N23  C14      123.00   415.00
  N23  C14  C19      108.00   465.00
  N23  C14   C4      126.00   640.00
  C19  C14   C4      126.00   640.00
  C14  C19  C22      120.00   560.00
  C14  C19  C13      109.50   520.00
  C22  C19  C13      132.00   760.00
  C19  C22  O28      126.00   640.00
  C19  C22  N25      120.00   560.00
  O28  C22  N25      117.20   636.00
  C22  N25  H13      120.00   390.00
  C22  N25  C37      121.00   685.00
  H13  N25  C37      120.00   390.00
  N25  C37  C38      111.00   530.00
  C37  C38   N4      115.00   610.00
  C38   N4  H18      109.50   425.00
  C38   N4  C40      111.00   530.00
  C38   N4  C39      111.00   530.00
  H18   N4  C40      109.50   425.00
  H18   N4  C39      109.50   425.00
  C40   N4  C39      111.00   530.00
   N4  C40  C41      115.00   610.00
   N4  C39  C42      115.00   610.00
  C18  C13  C19      109.50   520.00
  C18  C13   C3      126.00   640.00
  C19  C13   C3      126.00   640.00
  C16   C6   H5      120.00   505.00
  C16   C6   C5      120.00   560.00
   H5   C6   C5      120.00   505.00
  C15   C5   C6      120.00   560.00
  C15   C5   H4      120.00   505.00
   C6   C5   H4      120.00   505.00

[ impropers ]
;  ai    aj    ak    al   gromos type
   C5  C15   C6   H4        0.00   167.36
   C6  C16   H5   C5        0.00   167.36
   C7  C15   H6  C17        0.00   167.36
  C13  C18  C19   C3        0.00   167.36
  C15  F29   C7   C5        0.00   167.36
  C17   C7  C16  C20        0.00   167.36
  C20  C17  C21  C12        0.00   167.36
  C21  N24  O27  C20        0.00   167.36
  C22  C19  O28  N25        0.00   167.36
  C12  C20  H10  C18        0.00   167.36
  C14  N23  C19   C4        0.00   167.36
  C16  C17  N24   C6        0.00   167.36
  C18  C12  N23  C13        0.00   167.36
  C19  C14  C22  C13        0.00   167.36
  N23  C18  H11  C14        0.00   167.36
  N24  C16  H12  C21        0.00   167.36
  N25  C22  H13  C37        0.00   167.36
  
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  C15   C7  C17  C16       180.00    41.80    2
   C7  C15   C5   C6       180.00    41.80    2
  C17  C16  N24  C21       180.00    41.80    2
  C17  C16   C6   C5       180.00    41.80    2
  C17  C20  C12  C18       180.00     5.86    2
  C16  C17  C20  C21       180.00    41.80    2
  C16  N24  C21  C20       180.00    41.80    2
  C16   C6   C5  C15       180.00    41.80    2
  N24  C21  C20  C17       180.00    41.80    2
  C20  C17  C16  N24       180.00    41.80    2
  C20  C12  C18  C13       180.00     5.86    2
  C18  N23  C14  C19       180.00    41.80    2
  N23  C18  C13  C19       180.00    41.80    2
  N23  C14  C19  C13       180.00    41.80    2
  C14  C19  C13  C18       180.00    41.80    2
  C19  C22  N25  C37       180.00    33.50    2
  C22  N25  C37  C38         0.00     3.77    6
  N25  C37  C38   N4       180.00     1.00    3
  C37  C38   N4  C39         0.00     1.05    3
  C38   N4  C40  C41         0.00     1.05    3
  C38   N4  C39  C42         0.00     1.05    3
  C13  C18  N23  C14       180.00    41.80    2
  C13  C19  C22  N25       180.00     5.86    2
   C5  C15   C7  C17       180.00    41.80    2

[ exclusions ]
;  ai   aj  funct  ;  GROMOS 1-4 exclusions
   C7  N24 
   C7  C21 
   C7   C6 
   C7   H4
   C7  C12
   H6  F29
   H6   C5
   H6  C20
   H6  C16
  C15  C16 
  C15  C20 
  C15   H5 
  F29  C16
  F29   H4
  F29   C6
   C5  C17 
   C5  N24 
   H4   H5
   H4  C16
   C6  C20
   C6  C21
   C6  H12
   H5  C17
   H5  N24
  C16  C12
  C16  O27
  C17  C18 
  C17  O27
  C17  H10
  C17  H12
  N24  C12
  H12  C20
  H12  O27
  C21  C18 
  C21  H10
  O27  C12
  C20  N23 
  C20  C13 
  C12   C3 
  C12  H11
  C12  C19 
  C12  C14 
  C18  C12
  C18   C4
  N23   C3
  N23  C22
  H11  C13
  H11  C10
   C3  C14
   C3  C22
  C13   C4

[ SU1 ]
 [ atoms ]
  F29     F    -0.200       0
  C15     C     0.270       0
   C7     C    -0.210       0
   H6    HC     0.190       0
   C6     C    -0.220       0
   H5    HC     0.190       0
   C5     C    -0.210       0
   H4    HC     0.190       0
  C17     C    -0.060       1
  C16     C     0.230       1
  N24     N    -0.590       1
  H12     H     0.420       1
  C21     C     0.640       2
  O27     O    -0.640       2
  C20     C    -0.090       3
  C12     C    -0.100       3
  H10    HC     0.190       3
  C18     C    -0.000       4
  N23     N    -0.390       4
  H11     H     0.390       4
  C14     C     0.400       5
  C19     C    -0.580       5
  C13     C     0.180       5
   C3   CH3     0.000       5
   C4   CH3     0.000       5
  C22     C     0.800       6
  O28     O    -0.660       6
  N25     N    -0.740       6
  H13     H     0.420       6
  C37   CH2     0.180       6
  C38   CH2     0.310       7
   N4    NL    -0.150       7
  H18     H     0.300       7
  C40   CH2     0.270       7
  C41   CH3     0.000       7
  C39   CH2     0.270       7
  C42   CH3     0.000       7

[ bonds ]
   F29  C15  0.1360  1.0200e+07
   C15   C7  0.1410  6.5389e+06
   C15   C5  0.1400  8.5400e+06
    C7   H6  0.1090  1.2300e+07
    C7  C17  0.1380  1.1000e+07
   C17  C16  0.1440  3.3758e+05
   C17  C20  0.1470  8.7100e+06
   C16  N24  0.1400  8.5400e+06
   C16   C6  0.1390  8.6600e+06
   N24  H12  0.0985  8.2455e+07
   N24  C21  0.1400  8.5400e+06
   C21  O27  0.1250  1.3400e+07
   C21  C20  0.1510  3.7279e+06
   C20  C12  0.1340  1.0500e+07
   C12  H10  0.1110  4.8697e+06
   C12  C18  0.1435  6.1000e+06
   C18  N23  0.1400  8.5400e+06
   C18  C13  0.1420  3.2236e+06
   N23  H11  0.1000  1.8700e+07
   N23  C14  0.1380  1.1000e+07
   C14  C19  0.1430  8.1800e+06
   C14   C4  0.1480  5.7300e+06
   C19  C22  0.1450  5.2319e+06
   C19  C13  0.1435  6.1000e+06
   C22  O28  0.1250  1.3400e+07
   C22  N25  0.1400  8.5400e+06
   N25  H13  0.1000  1.8700e+07
   N25  C37  0.1420  3.2236e+06
   C37  C38  0.1560  3.0819e+06
   C38   N4  0.1500  8.3700e+06
    N4  H18  0.1030  3.2991e+06
    N4  C40  0.1500  8.3700e+06
    N4  C39  0.1500  8.3700e+06
   C40  C41  0.1520  5.4300e+06
   C39  C42  0.1520  5.4300e+06
   C13   C3  0.1470  8.7100e+06
    C6   H5  0.1090  1.2300e+07
    C6   C5  0.1390  8.6600e+06
    C5   H4  0.1100  1.2100e+07

[ angles ]
;  ai    aj    ak   gromos type
  F29  C15   C7   120.00   560.00
  F29  C15   C5   120.00   560.00
   C7  C15   C5   120.00   560.00
  C15   C7   H6   120.00   505.00
  C15   C7  C17   120.00   560.00
   H6   C7  C17   120.00   505.00
   C7  C17  C16   120.00   560.00
   C7  C17  C20   132.00   760.00
  C16  C17  C20   109.50   520.00
  C17  C16  N24   109.50   520.00
  C17  C16   C6   120.00   560.00
  N24  C16   C6   126.00   640.00
  C16  N24  H12   123.00   415.00
  C16  N24  C21   110.00   285.00
  H12  N24  C21   123.00   415.00
  N24  C21  O27   124.00   730.00
  N24  C21  C20   108.00   465.00
  O27  C21  C20   126.00   640.00
  C17  C20  C21   109.50   520.00
  C17  C20  C12   126.00   640.00
  C21  C20  C12   132.00   760.00
  C20  C12  H10   120.00   505.00
  C20  C12  C18   132.00   760.00
  H10  C12  C18   113.00   545.00
  C12  C18  N23   126.00   640.00
  C12  C18  C13   126.00   640.00
  N23  C18  C13   108.00   465.00
  C18  N23  H11   123.00   415.00
  C18  N23  C14   109.60   450.00
  H11  N23  C14   123.00   415.00
  N23  C14  C19   108.00   465.00
  N23  C14   C4   126.00   640.00
  C19  C14   C4   126.00   640.00
  C14  C19  C22   120.00   560.00
  C14  C19  C13   109.50   520.00
  C22  C19  C13   132.00   760.00
  C19  C22  O28   126.00   640.00
  C19  C22  N25   120.00   560.00
  O28  C22  N25   117.20   636.00
  C22  N25  H13   120.00   390.00
  C22  N25  C37   121.00   685.00
  H13  N25  C37   120.00   390.00
  N25  C37  C38   111.00   530.00
  C37  C38   N4   115.00   610.00
  C38   N4  H18   109.50   425.00
  C38   N4  C40   111.00   530.00
  C38   N4  C39   111.00   530.00
  H18   N4  C40   109.50   425.00
  H18   N4  C39   109.50   425.00
  C40   N4  C39   111.00   530.00
   N4  C40  C41   115.00   610.00
   N4  C39  C42   115.00   610.00
  C18  C13  C19   109.50   520.00
  C18  C13   C3   126.00   640.00
  C19  C13   C3   126.00   640.00
  C16   C6   H5   120.00   505.00
  C16   C6   C5   120.00   560.00
   H5   C6   C5   120.00   505.00
  C15   C5   C6   120.00   560.00
  C15   C5   H4   120.00   505.00
   C6   C5   H4   120.00   505.00

[ impropers ]
;  ai    aj    ak    al   gromos type
   C5  C15   C6   H4   0.00   167.36
   C6  C16   H5   C5   0.00   167.36
   C7  C15   H6  C17   0.00   167.36
  C13  C18  C19   C3   0.00   167.36
  C15  F29   C7   C5   0.00   167.36
  C17   C7  C16  C20   0.00   167.36
  C20  C17  C21  C12   0.00   167.36
  C21  N24  O27  C20   0.00   167.36
  C22  C19  O28  N25   0.00   167.36
  C12  C20  H10  C18   0.00   167.36
  C14  N23  C19   C4   0.00   167.36
  C16  C17  N24   C6   0.00   167.36
  C18  C12  N23  C13   0.00   167.36
  C19  C14  C22  C13   0.00   167.36
  N23  C18  H11  C14   0.00   167.36
  N24  C16  H12  C21   0.00   167.36
  N25  C22  H13  C37   0.00   167.36
  
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  C15   C7  C17  C16   180.00    41.80    2
   C7  C15   C5   C6   180.00    41.80    2
  C17  C16  N24  C21   180.00    41.80    2
  C17  C16   C6   C5   180.00    41.80    2
  C17  C20  C12  C18   180.00     5.86    2
  C16  C17  C20  C21   180.00    41.80    2
  C16  N24  C21  C20   180.00    41.80    2
  C16   C6   C5  C15   180.00    41.80    2
  N24  C21  C20  C17   180.00    41.80    2
  C20  C17  C16  N24   180.00    41.80    2
  C20  C12  C18  C13   180.00     5.86    2
  C18  N23  C14  C19   180.00    41.80    2
  N23  C18  C13  C19   180.00    41.80    2
  N23  C14  C19  C13   180.00    41.80    2
  C14  C19  C13  C18   180.00    41.80    2
  C19  C22  N25  C37   180.00    33.50    2
  C22  N25  C37  C38     0.00     3.77    6
  N25  C37  C38   N4   180.00     1.00    3
  C37  C38   N4  C39     0.00     1.05    3
  C38   N4  C40  C41     0.00     1.05    3
  C38   N4  C39  C42     0.00     1.05    3
  C13  C18  N23  C14   180.00    41.80    2
  C13  C19  C22  N25   180.00     5.86    2
   C5  C15   C7  C17   180.00    41.80    2

[ exclusions ]
;  ai   aj  funct  ;  GROMOS 1-4 exclusions
   C7  N24 
   C7  C21 
   C7   C6 
   C7   H4
   C7  C12
   H6  F29
   H6   C5
   H6  C20
   H6  C16
  C15  C16 
  C15  C20 
  C15   H5 
  F29  C16
  F29   H4
  F29   C6
   C5  C17 
   C5  N24 
   H4   H5
   H4  C16
   C6  C20
   C6  C21
   C6  H12
   H5  C17
   H5  N24
  C16  C12
  C16  O27
  C17  C18 
  C17  O27
  C17  H10
  C17  H12
  N24  C12
  H12  C20
  H12  O27
  C21  C18 
  C21  H10
  O27  C12
  C20  N23 
  C20  C13 
  C12   C3 
  C12  H11
  C12  C19 
  C12  C14 
  C18  C12
  C18   C4
  N23   C3
  N23  C22
  H11  C13
  H11  C19
   C3  C14
   C3  C22
  C13   C4

[ NI0 ]
 [ atoms ]
  C28   CH3     0.25000     0
  O25    OA    -0.25000     0
  C21     C     0.36000     0
  O26     O    -0.36000     0
  C16     C    -0.09000     1
  C12     C    -0.11000     1
  H05    HC     0.14000     1
   C6     C    -0.11000     1
  H01    HC     0.14000     1
  C11     C    -0.11000     1
  H04    HC     0.14000     1
   C2     C    -0.04000     2
   C5     C     0.04000     2
   N9     N    -0.30000     3
  H03     H     0.30000     3
   C4     C     0.39000     4
  O10     O    -0.39000     4
   C1     C    -0.22000     5
   C3     C     0.22000     5
   C7     C    -0.06000     6
  C13     C    -0.11000     6
  H06    HC     0.14000     6
  C14     C    -0.11000     6
  H07    HC     0.14000     6
  C17     C    -0.14000     7
  H08    HC     0.14000     7
  C22     C    -0.14000     8
  H12    HC     0.14000     8
  C18     C    -0.14000     9
  H09    HC     0.14000     9
   N8    NT    -0.27000    10
  H02     H     0.27000    10
  C15     C     0.06000    11
  C19     C    -0.17000    11
  H10    HC     0.14000    11
  C20     C    -0.17000    11
  H11    HC     0.14000    11
  C23     C    -0.17000    12
  H13    HC     0.14000    12
  C24     C    -0.17000    12
  H14    HC     0.14000    12
  C27     C     0.06000    12
  N29     N    -0.25000    13
  C31   CH3     0.25000    13
  C30     C     0.35000    14
  O33     O    -0.35000    14
  C32   CH2     0.10000    15
  N34    NT    -0.26000    15
  C35   CH2     0.08000    15
  C36   CH2     0.08000    15
  C37   CH2     0.08000    15
  C38   CH2     0.08000    15
  N39    NT    -0.26000    15
  H15     H     0.00000    15
  C40   CH3     0.10000    15

 [ bonds ]
  O26  C21  0.1230   1.6600e+07
  C21  O25  0.1380   1.1000e+07
  C21  C16  0.1470   8.7100e+06
  O25  C28  0.1430   8.1800e+06
  C16  C12  0.1390   8.6600e+06
  C16  C11  0.1410   6.5389e+06
  C12   C6  0.1400   8.5400e+06
  C12  H05  0.1100   1.2100e+07
   C6   C2  0.1390   8.6600e+06
   C6  H01  0.1100   1.2100e+07
   C2   C5  0.1450   5.2319e+06
   C2   C1  0.1460   4.6913e+06
   C5  C11  0.1390   8.6600e+06
   C5   N9  0.1400   8.5400e+06
  C11  H04  0.1100   1.2100e+07
   N9   C4  0.1400   8.5400e+06
   N9  H03  0.0985   8.2455e+07
   C4  O10  0.1250   1.3400e+07
   C4   C1  0.1500   8.3700e+06
   C1   C3  0.1380   1.1000e+07
   C3   C7  0.1480   5.7300e+06
   C3   N8  0.1380   1.1000e+07
   C7  C13  0.1390   8.6600e+06
   C7  C14  0.1390   8.6600e+06
  C13  H06  0.1100   1.2100e+07
  C13  C17  0.1390   8.6600e+06
  C17  H08  0.1100   1.2100e+07
  C17  C22  0.1390   8.6600e+06
  C22  H12  0.1100   1.2100e+07
  C22  C18  0.1390   8.6600e+06
  C18  H09  0.1100   1.2100e+07
  C18  C14  0.1390   8.6600e+06
  C14  H07  0.1100   1.2100e+07
   N8  H02  0.1000   1.8700e+07
   N8  C15  0.1400   8.5400e+06
  C15  C19  0.1410   6.5389e+06
  C15  C20  0.1410   6.5389e+06
  C19  C23  0.1390   8.6600e+06
  C19  H10  0.1100   1.2100e+07
  C23  H13  0.1100   1.2100e+07
  C23  C27  0.1410   6.5389e+06
  C27  C24  0.1410   6.5389e+06
  C27  N29  0.1420   3.2236e+06
  C24  C20  0.1390   8.6600e+06
  C24  H14  0.1100   1.2100e+07
  C20  H11  0.1100   1.2100e+07
  N29  C31  0.1440   3.3758e+05
  N29  C30  0.1380   1.1000e+07
  C30  C32  0.1540   4.2166e+06
  C30  O33  0.1250   1.3400e+07
  C32  N34  0.1450   5.2319e+06
  N34  C35  0.1450   5.2319e+06
  N34  C36  0.1450   5.2319e+06
  C35  C37  0.1530   7.1500e+06
  C37  N39  0.1500   8.3700e+06
  N39  C40  0.1480   5.7300e+06
  N39  C38  0.1500   8.3700e+06
  N39  H15  0.1030   3.2991e+06
  C38  C36  0.1540   4.2166e+06

[ angles ]
;  ai    aj    ak   gromos type
  O26  C21  O25  118.00  7474.41
  O26  C21  C16  126.00   640.00
  O25  C21  C16  115.00   610.00
  C21  O25  C28  116.00   465.00
  C21  C16  C12  120.00   560.00
  C21  C16  C11  120.00   560.00
  C12  C16  C11  120.00   560.00
  C16  C12   C6  120.00   560.00
  C16  C12  H05  120.00   505.00
   C6  C12  H05  120.00   505.00
  C12   C6   C2  120.00   560.00
  C12   C6  H01  120.00   505.00
   C2   C6  H01  120.00   505.00
   C6   C2   C5  120.00   560.00
   C6   C2   C1  132.00   760.00
   C5   C2   C1  109.50   520.00
   C2   C5  C11  120.00   560.00
   C2   C5   N9  109.50   520.00
  C11   C5   N9  126.00   640.00
  C16  C11   C5  120.00   560.00
  C16  C11  H04  120.00   505.00
   C5  C11  H04  120.00   505.00
   C5   N9   C4  109.50   285.00
   C5   N9  H03  123.00   415.00
   C4   N9  H03  123.00   415.00
   N9   C4  O10  124.00   730.00
   N9   C4   C1  108.00   465.00
  O10   C4   C1  126.00   640.00
   C2   C1   C4  109.50   520.00
   C2   C1   C3  132.00   760.00
   C4   C1   C3  126.00   640.00
   C1   C3   C7  120.00   560.00
   C1   C3   N8  120.00   560.00
   C7   C3   N8  120.00   560.00
   C3   C7  C13  120.00   560.00
   C3   C7  C14  120.00   560.00
  C13   C7  C14  120.00   560.00
   C7  C13  H06  120.00   505.00
   C7  C13  C17  120.00   560.00
  H06  C13  C17  120.00   505.00
  C13  C17  H08  120.00   505.00
  C13  C17  C22  120.00   560.00
  H08  C17  C22  120.00   505.00
  C17  C22  H12  120.00   505.00
  C17  C22  C18  120.00   560.00
  H12  C22  C18  120.00   505.00
  C22  C18  H09  120.00   505.00
  C22  C18  C14  120.00   560.00
  H09  C18  C14  120.00   505.00
   C7  C14  C18  120.00   560.00
   C7  C14  H07  120.00   505.00
  C18  C14  H07  120.00   505.00
   C3   N8  H02  116.00   465.00
   C3   N8  C15  124.00   730.00
  H02   N8  C15  115.00   460.00
   N8  C15  C19  120.00   560.00
   N8  C15  C20  120.00   560.00
  C19  C15  C20  120.00   560.00
  C15  C19  C23  120.00   560.00
  C15  C19  H10  120.00   505.00
  C23  C19  H10  120.00   505.00
  C19  C23  H13  120.00   505.00
  C19  C23  C27  120.00   560.00
  H13  C23  C27  120.00   505.00
  C23  C27  C24  120.00   560.00
  C23  C27  N29  120.00   560.00
  C24  C27  N29  120.00   560.00
  C27  C24  C20  120.00   560.00
  C27  C24  H14  120.00   505.00
  C20  C24  H14  120.00   505.00
  C15  C20  C24  120.00   560.00
  C15  C20  H11  120.00   505.00
  C24  C20  H11  120.00   505.00
  C27  N29  C31  117.00   635.00
  C27  N29  C30  122.00   700.00
  C31  N29  C30  121.00   685.00
  N29  C30  C32  120.00   560.00
  N29  C30  O33  124.00   730.00
  C32  C30  O33  120.00   560.00
  C30  C32  N34  111.00   530.00
  C32  N34  C35  116.00   620.00
  C32  N34  C36  116.00   620.00
  C35  N34  C36  116.00   620.00
  N34  C35  C37  111.00   530.00
  C35  C37  N39  111.00   530.00
  C37  N39  C40  116.00   620.00
  C37  N39  C38  110.00   285.00
  C37  N39  H15  109.50   425.00
  C40  N39  C38  116.00   620.00
  C40  N39  H15  109.50   425.00
  C38  N39  H15  109.50   425.00
  N39  C38  C36  111.00   530.00
  N34  C36  C38  111.00   530.00

[ impropers ]
;  ai    aj    ak    al   gromos type
  C30  N29  C32  O33  0.00   167.36
  N29  C27  C31  C30  0.00   167.36
  C27  C23  C24  N29  0.00   167.36
  C24  C27  C20  H14  0.00   167.36
  C20  C15  C24  H11  0.00   167.36
  C15   N8  C19  C20  0.00   167.36
  C19  C15  C23  H10  0.00   167.36
  C23  C19  H13  C27  0.00   167.36
   N8   C3  H02  C15  0.00   167.36
   C3   C1   C7   N8  0.00   167.36
   C7   C3  C13  C14  0.00   167.36
  C14   C7  C18  H07  0.00   167.36
  C18  C22  H09  C14  0.00   167.36
  C22  C17  H12  C18  0.00   167.36
  C17  C13  H08  C22  0.00   167.36
  C13   C7  H06  C17  0.00   167.36
   C1   C2   C4   C3  0.00   167.36
   C4   N9  O10   C1  0.00   167.36
   N9   C5   C4  H03  0.00   167.36
   C5   C2  C11   N9  0.00   167.36
  C11  C16   C5  H04  0.00   167.36
  C16  C21  C12  C11  0.00   167.36
  C21  O26  O25  C16  0.00   167.36
  C12  C16   C6  H05  0.00   167.36
   C6  C12   C2  H01  0.00   167.36
   C2   C6   C5   C1  0.00   167.36
  
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  O26  C21  C16  C11  180.00     5.86    2
  C16  C21  O25  C28  180.00    24.00    2
  C16  C12   C6   C2  180.00    41.80    2
  C12  C16  C11   C5  180.00    41.80    2
  C12   C6   C2   C5  180.00    41.80    2
   C6   C2   C5  C11  180.00    41.80    2
   C2   C5  C11  C16  180.00    41.80    2
   C2   C5   N9   C4  180.00    41.80    2
   C5   C2   C1   C4  180.00    41.80    2
   C5   N9   C4   C1  180.00    41.80    2
  C11  C16  C12   C6  180.00    41.80    2
   N9   C4   C1   C2  180.00    41.80    2
   C4   C1   C3   N8  180.00     5.86    2
   C3   N8  C15  C20  180.00    33.50    2
   C7   C3   N8  C15  180.00    33.50    2
   C7  C13  C17  C22  180.00    41.80    2
  C13   C7  C14  C18  180.00    41.80    2
  C13  C17  C22  C18  180.00    41.80    2
  C17  C22  C18  C14  180.00    41.80    2
  C22  C18  C14   C7  180.00    41.80    2
  C14   C7  C13  C17  180.00    41.80    2
   N8   C3   C7  C14    0.00     0.42    2
  C15  C19  C23  C27  180.00    41.80    2
  C19  C15  C20  C24  180.00    41.80    2
  C19  C23  C27  C24  180.00    41.80    2
  C23  C27  C24  C20  180.00    41.80    2
  C27  C24  C20  C15  180.00    41.80    2
  C24  C27  N29  C30    0.00     0.42    2
  C20  C15  C19  C23  180.00    41.80    2
  C31  N29  C30  O33  180.00    33.50    2
  C30  C32  N34  C36    0.00     3.77    6
  C32  N34  C35  C37  180.00     1.00    6
  C32  N34  C36  C38  180.00     1.00    6
  N34  C35  C37  N39    0.00     5.92    3
  C35  C37  N39  C38    0.00     1.05    3
  N39  C38  C36  N34    0.00     5.92    3
  C40  N39  C38  C36    0.00     1.05    3
  O33  C30  C32  N34  180.00     1.00    6

[ exclusions ]
;  ai   aj  funct  ;  GROMOS 1-4 exclusions
  H01   C5
  H01   C1
  C1   H02 
  C21  H04 
  C21  H05 
  C21   C5 
  C21   C6 
  C16   C2 
  C16  H01 
  C16   N9 
  C11  H05
  C11  H03
  C11   C6
  C11   C4 
  C11   C1
  H04  C12
  H04   N9
  H04   C2
  C12   C5
  C12   C1
  H05  H01
  H05   C2
   C6   N9
   C6   C3
   C6   C4
  H05   C5
   C2  O10
   C2  H03
   C2  O10
   C2   C7 
   C2   N8
   C5  O10
   C5   C3
   N9   C3
  H03   C1
  H03  O10
   C4   N8
   C4   C7
  O10   C3
   C1  C13 
   C1  C14 
   C1  C15
   C3  H06
   C3  C18
   C3  C17
   C3  H07
   C3  C19
   C3  C20
   C7  C22 
   C7  C15 
   C7  H08
   C7  H09
   C7  H02
  C13  C18 
  C13  H07 
  C13  H12 
  C13  N8
  H06  C14
  H06  C22
  H06  H08
  C17  C14 
  C17  H09
  H08  C18
  H08  H12
  C22  H07
  H12  H09
  H12  C14
  H09  H07
  C14   N8
   N8  H10
   N8  C23
   N8  H11
   N8  C24
  H02  C19
  H02  C20
  C15  C27 
  C15  H13
  C15  H14 
  C20  C23
  C20  C23
  C20  N29
  H11  C19
  H11  H14
  H11  C27
  C19  N29
  C24  C19
  C24  H13
  H14  N29
  H14  C23
  C20  H10
  C27  H10
  H13  H10
  
[ NI1 ]
 [ atoms ]
  C28   CH3     0.25000     0
  O25    OA    -0.25000     0
  C21     C     0.36000     0
  O26     O    -0.36000     0
  C16     C    -0.09000     1
  C12     C    -0.11000     1
  H05    HC     0.14000     1
   C6     C    -0.11000     1
  H01    HC     0.14000     1
  C11     C    -0.11000     1
  H04    HC     0.14000     1
   C2     C    -0.04000     2
   C5     C     0.04000     2
   N9     N    -0.30000     3
  H03     H     0.30000     3
   C4     C     0.39000     4
  O10     O    -0.39000     4
   C1     C    -0.22000     5
   C3     C     0.22000     5
   C7     C    -0.06000     6
  C13     C    -0.11000     6
  H06    HC     0.14000     6
  C14     C    -0.11000     6
  H07    HC     0.14000     6
  C17     C    -0.14000     7
  H08    HC     0.14000     7
  C22     C    -0.14000     8
  H12    HC     0.14000     8
  C18     C    -0.14000     9
  H09    HC     0.14000     9
   N8    NT    -0.27000    10
  H02     H     0.27000    10
  C15     C     0.06000    11
  C19     C    -0.17000    11
  H10    HC     0.14000    11
  C20     C    -0.17000    11
  H11    HC     0.14000    11
  C23     C    -0.17000    12
  H13    HC     0.14000    12
  C24     C    -0.17000    12
  H14    HC     0.14000    12
  C27     C     0.06000    12
  N29     N    -0.25000    13
  C31   CH3     0.25000    13
  C30     C     0.35000    14
  O33     O    -0.35000    14
  C32   CH2     0.10000    15
  N34    NT    -0.26000    15
  C35   CH2     0.17000    15
  C36   CH2     0.17000    15
  C37   CH2     0.17000    15
  C38   CH2     0.17000    15
  N39    NL     0.00000    15
  H15     H     0.24000    15
  C40   CH3     0.24000    15

 [ bonds ]
  O26  C21  0.1230   1.6600e+07
  C21  O25  0.1380   1.1000e+07
  C21  C16  0.1470   8.7100e+06
  O25  C28  0.1430   8.1800e+06
  C16  C12  0.1390   8.6600e+06
  C16  C11  0.1410   6.5389e+06
  C12   C6  0.1400   8.5400e+06
  C12  H05  0.1100   1.2100e+07
   C6   C2  0.1390   8.6600e+06
   C6  H01  0.1100   1.2100e+07
   C2   C5  0.1450   5.2319e+06
   C2   C1  0.1460   4.6913e+06
   C5  C11  0.1390   8.6600e+06
   C5   N9  0.1400   8.5400e+06
  C11  H04  0.1100   1.2100e+07
   N9   C4  0.1400   8.5400e+06
   N9  H03  0.0985   8.2455e+07
   C4  O10  0.1250   1.3400e+07
   C4   C1  0.1500   8.3700e+06
   C1   C3  0.1380   1.1000e+07
   C3   C7  0.1480   5.7300e+06
   C3   N8  0.1380   1.1000e+07
   C7  C13  0.1390   8.6600e+06
   C7  C14  0.1390   8.6600e+06
  C13  H06  0.1100   1.2100e+07
  C13  C17  0.1390   8.6600e+06
  C17  H08  0.1100   1.2100e+07
  C17  C22  0.1390   8.6600e+06
  C22  H12  0.1100   1.2100e+07
  C22  C18  0.1390   8.6600e+06
  C18  H09  0.1100   1.2100e+07
  C18  C14  0.1390   8.6600e+06
  C14  H07  0.1100   1.2100e+07
   N8  H02  0.1000   1.8700e+07
   N8  C15  0.1400   8.5400e+06
  C15  C19  0.1410   6.5389e+06
  C15  C20  0.1410   6.5389e+06
  C19  C23  0.1390   8.6600e+06
  C19  H10  0.1100   1.2100e+07
  C23  H13  0.1100   1.2100e+07
  C23  C27  0.1410   6.5389e+06
  C27  C24  0.1410   6.5389e+06
  C27  N29  0.1420   3.2236e+06
  C24  C20  0.1390   8.6600e+06
  C24  H14  0.1100   1.2100e+07
  C20  H11  0.1100   1.2100e+07
  N29  C31  0.1440   3.3758e+05
  N29  C30  0.1380   1.1000e+07
  C30  C32  0.1540   4.2166e+06
  C30  O33  0.1250   1.3400e+07
  C32  N34  0.1450   5.2319e+06
  N34  C35  0.1450   5.2319e+06
  N34  C36  0.1450   5.2319e+06
  C35  C37  0.1530   7.1500e+06
  C37  N39  0.1500   8.3700e+06
  N39  C40  0.1480   5.7300e+06
  N39  C38  0.1500   8.3700e+06
  N39  H15  0.1030   3.2991e+06
  C38  C36  0.1540   4.2166e+06

[ angles ]
;  ai    aj    ak   gromos type
  O26  C21  O25  118.00  7474.41
  O26  C21  C16  126.00   640.00
  O25  C21  C16  115.00   610.00
  C21  O25  C28  116.00   465.00
  C21  C16  C12  120.00   560.00
  C21  C16  C11  120.00   560.00
  C12  C16  C11  120.00   560.00
  C16  C12   C6  120.00   560.00
  C16  C12  H05  120.00   505.00
   C6  C12  H05  120.00   505.00
  C12   C6   C2  120.00   560.00
  C12   C6  H01  120.00   505.00
   C2   C6  H01  120.00   505.00
   C6   C2   C5  120.00   560.00
   C6   C2   C1  132.00   760.00
   C5   C2   C1  109.50   520.00
   C2   C5  C11  120.00   560.00
   C2   C5   N9  109.50   520.00
  C11   C5   N9  126.00   640.00
  C16  C11   C5  120.00   560.00
  C16  C11  H04  120.00   505.00
   C5  C11  H04  120.00   505.00
   C5   N9   C4  109.50   285.00
   C5   N9  H03  123.00   415.00
   C4   N9  H03  123.00   415.00
   N9   C4  O10  124.00   730.00
   N9   C4   C1  108.00   465.00
  O10   C4   C1  126.00   640.00
   C2   C1   C4  109.50   520.00
   C2   C1   C3  132.00   760.00
   C4   C1   C3  126.00   640.00
   C1   C3   C7  120.00   560.00
   C1   C3   N8  120.00   560.00
   C7   C3   N8  120.00   560.00
   C3   C7  C13  120.00   560.00
   C3   C7  C14  120.00   560.00
  C13   C7  C14  120.00   560.00
   C7  C13  H06  120.00   505.00
   C7  C13  C17  120.00   560.00
  H06  C13  C17  120.00   505.00
  C13  C17  H08  120.00   505.00
  C13  C17  C22  120.00   560.00
  H08  C17  C22  120.00   505.00
  C17  C22  H12  120.00   505.00
  C17  C22  C18  120.00   560.00
  H12  C22  C18  120.00   505.00
  C22  C18  H09  120.00   505.00
  C22  C18  C14  120.00   560.00
  H09  C18  C14  120.00   505.00
   C7  C14  C18  120.00   560.00
   C7  C14  H07  120.00   505.00
  C18  C14  H07  120.00   505.00
   C3   N8  H02  116.00   465.00
   C3   N8  C15  124.00   730.00
  H02   N8  C15  115.00   460.00
   N8  C15  C19  120.00   560.00
   N8  C15  C20  120.00   560.00
  C19  C15  C20  120.00   560.00
  C15  C19  C23  120.00   560.00
  C15  C19  H10  120.00   505.00
  C23  C19  H10  120.00   505.00
  C19  C23  H13  120.00   505.00
  C19  C23  C27  120.00   560.00
  H13  C23  C27  120.00   505.00
  C23  C27  C24  120.00   560.00
  C23  C27  N29  120.00   560.00
  C24  C27  N29  120.00   560.00
  C27  C24  C20  120.00   560.00
  C27  C24  H14  120.00   505.00
  C20  C24  H14  120.00   505.00
  C15  C20  C24  120.00   560.00
  C15  C20  H11  120.00   505.00
  C24  C20  H11  120.00   505.00
  C27  N29  C31  117.00   635.00
  C27  N29  C30  122.00   700.00
  C31  N29  C30  121.00   685.00
  N29  C30  C32  120.00   560.00
  N29  C30  O33  124.00   730.00
  C32  C30  O33  120.00   560.00
  C30  C32  N34  111.00   530.00
  C32  N34  C35  116.00   620.00
  C32  N34  C36  116.00   620.00
  C35  N34  C36  116.00   620.00
  N34  C35  C37  111.00   530.00
  C35  C37  N39  111.00   530.00
  C37  N39  C40  116.00   620.00
  C37  N39  C38  110.00   285.00
  C37  N39  H15  109.50   425.00
  C40  N39  C38  116.00   620.00
  C40  N39  H15  109.50   425.00
  C38  N39  H15  109.50   425.00
  N39  C38  C36  111.00   530.00
  N34  C36  C38  111.00   530.00

[ impropers ]
;  ai    aj    ak    al   gromos type
  C30  N29  C32  O33    0.00   167.36
  N29  C27  C31  C30    0.00   167.36
  C27  C23  C24  N29    0.00   167.36
  C24  C27  C20  H14    0.00   167.36
  C20  C15  C24  H11    0.00   167.36
  C15   N8  C19  C20    0.00   167.36
  C19  C15  C23  H10    0.00   167.36
  C23  C19  H13  C27    0.00   167.36
   N8   C3  H02  C15    0.00   167.36
   C3   C1   C7   N8    0.00   167.36
   C7   C3  C13  C14    0.00   167.36
  C14   C7  C18  H07    0.00   167.36
  C18  C22  H09  C14    0.00   167.36
  C22  C17  H12  C18    0.00   167.36
  C17  C13  H08  C22    0.00   167.36
  C13   C7  H06  C17    0.00   167.36
   C1   C2   C4   C3    0.00   167.36
   C4   N9  O10   C1    0.00   167.36
   N9   C5   C4  H03    0.00   167.36
   C5   C2  C11   N9    0.00   167.36
  C11  C16   C5  H04    0.00   167.36
  C16  C21  C12  C11    0.00   167.36
  C21  O26  O25  C16    0.00   167.36
  C12  C16   C6  H05    0.00   167.36
   C6  C12   C2  H01    0.00   167.36
   C2   C6   C5   C1    0.00   167.36
  
 [ dihedrals ]
;  ai    aj    ak    al   gromos type
  O26  C21  C16  C11   180.00     5.86    2
  C16  C21  O25  C28   180.00    24.00    2
  C16  C12   C6   C2   180.00    41.80    2
  C12  C16  C11   C5   180.00    41.80    2
  C12   C6   C2   C5   180.00    41.80    2
   C6   C2   C5  C11   180.00    41.80    2
   C2   C5  C11  C16   180.00    41.80    2
   C2   C5   N9   C4   180.00    41.80    2
   C5   C2   C1   C4   180.00    41.80    2
   C5   N9   C4   C1   180.00    41.80    2
  C11  C16  C12   C6   180.00    41.80    2
   N9   C4   C1   C2   180.00    41.80    2
   C4   C1   C3   N8   180.00     5.86    2
   C3   N8  C15  C20   180.00    33.50    2
   C7   C3   N8  C15   180.00    33.50    2
   C7  C13  C17  C22   180.00    41.80    2
  C13   C7  C14  C18   180.00    41.80    2
  C13  C17  C22  C18   180.00    41.80    2
  C17  C22  C18  C14   180.00    41.80    2
  C22  C18  C14   C7   180.00    41.80    2
  C14   C7  C13  C17   180.00    41.80    2
   N8   C3   C7  C14     0.00     0.42    2
  C15  C19  C23  C27   180.00    41.80    2
  C19  C15  C20  C24   180.00    41.80    2
  C19  C23  C27  C24   180.00    41.80    2
  C23  C27  C24  C20   180.00    41.80    2
  C27  C24  C20  C15   180.00    41.80    2
  C24  C27  N29  C30     0.00     0.42    2
  C20  C15  C19  C23   180.00    41.80    2
  C31  N29  C30  O33   180.00    33.50    2
  C30  C32  N34  C36     0.00     3.77    6
  C32  N34  C35  C37   180.00     1.00    6
  C32  N34  C36  C38   180.00     1.00    6
  N34  C35  C37  N39     0.00     5.92    3
  C35  C37  N39  C38     0.00     1.05    3
  N39  C38  C36  N34     0.00     5.92    3
  C40  N39  C38  C36     0.00     1.05    3
  O33  C30  C32  N34   180.00     1.00    6

[ exclusions ]
;  ai   aj  funct  ;  GROMOS 1-4 exclusions
  H01   C5
  H01   C1
  C1   H02 
  C21  H04 
  C21  H05 
  C21   C5 
  C21   C6 
  C16   C2 
  C16  H01 
  C16   N9 
  C11  H05
  C11  H03
  C11   C6
  C11   C4 
  C11   C1
  H04  C12
  H04   N9
  H04   C2
  C12   C5
  C12   C1
  H05  H01
  H05   C2
   C6   N9
   C6   C3
   C6   C4
  H05   C5
   C2  O10
   C2  H03
   C2  O10
   C2   C7 
   C2   N8
   C5  O10
   C5   C3
   N9   C3
  H03   C1
  H03  O10
   C4   N8
   C4   C7
  O10   C3
   C1  C13 
   C1  C14 
   C1  C15
   C3  H06
   C3  C18
   C3  C17
   C3  H07
   C3  C19
   C3  C20
   C7  C22 
   C7  C15 
   C7  H08
   C7  H09
   C7  H02
  C13  C18 
  C13  H07 
  C13  H12 
  C13  N8
  H06  C14
  H06  C22
  H06  H08
  C17  C14 
  C17  H09
  H08  C18
  H08  H12
  C22  H07
  H12  H09
  H12  C14
  H09  H07
  C14   N8
   N8  H10
   N8  C23
   N8  H11
   N8  C24
  H02  C19
  H02  C20
  C15  C27 
  C15  H13
  C15  H14 
  C20  C23
  C20  C23
  C20  N29
  H11  C19
  H11  H14
  H11  C27
  C19  N29
  C24  C19
  C24  H13
  H14  N29
  H14  C23
  C20  H10
  C27  H10
  H13  H10
