#define _FF_AMBER
#define _FF_AMBER99


[ defaults ]
1 2 yes 0.5 0.8333


[ atomtypes ]
Br 35 79.90 0.0000 A 3.95559e-01 1.33888e+00
C 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CA 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CB 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CC 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CK 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CM 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CN 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CQ 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CR 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CT 6 12.01 0.0000 A 3.39967e-01 4.57730e-01
CV 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CW 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
C* 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
C0 20 40.08 0.0000 A 3.05240e-01 1.92376e+00
F 9 19.00 0.0000 A 3.11815e-01 2.55224e-01
H 1 1.008 0.0000 A 1.06908e-01 6.56888e-02
HC 1 1.008 0.0000 A 2.64953e-01 6.56888e-02
H1 1 1.008 0.0000 A 2.47135e-01 6.56888e-02
H2 1 1.008 0.0000 A 2.29317e-01 6.56888e-02
H3 1 1.008 0.0000 A 2.11499e-01 6.56888e-02
HA 1 1.008 0.0000 A 2.59964e-01 6.27600e-02
H4 1 1.008 0.0000 A 2.51055e-01 6.27600e-02
H5 1 1.008 0.0000 A 2.42146e-01 6.27600e-02
HO 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
HS 1 1.008 0.0000 A 1.06908e-01 6.56888e-02
HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
HP 1 1.008 0.0000 A 1.95998e-01 6.56888e-02
I 53 126.9 0.0000 A 4.18722e-01 1.67360e+00
Cl 17 35.45 0.0000 A 4.40104e-01 4.18400e-01
Na 11 22.99 0.0000 A 3.32840e-01 1.15897e-02
IB 0 131.0 0.0000 A 8.90899e-01 4.18400e-01
MG 12 24.305 0.0000 A 1.41225e-01 3.74342e+00
N 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
NA 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
NB 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
NC 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
N2 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
N3 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
N* 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
O 8 16.00 0.0000 A 2.95992e-01 8.78640e-01
OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01
OH 8 16.00 0.0000 A 3.06647e-01 8.80314e-01
OS 8 16.00 0.0000 A 3.00001e-01 7.11280e-01
O2 8 16.00 0.0000 A 2.95992e-01 8.78640e-01
P 15 30.97 0.0000 A 3.74177e-01 8.36800e-01
S 16 32.06 0.0000 A 3.56359e-01 1.04600e+00
SH 16 32.06 0.0000 A 3.56359e-01 1.04600e+00
CU 29 63.55 0.0000 A 3.39967e-01 3.59824e-01
K 19 39.10 0.0000 A 4.73602e-01 1.37235e-03
Rb 37 85.47 0.0000 A 5.26699e-01 7.11280e-04
Cs 55 132.91 0.0000 A 6.04920e-01 3.37230e-04
OW_spc 8 15.9994 0.0000 A 3.16557e-01 6.50629e-01
HW_spc 1 1.0080 0.0000 A 0.00000e+00 0.00000e+00
Li 3 6.94 0.0000 A 2.02590e-01 7.65672e-02
Zn 30 65.4 0.0000 A 1.95998e-01 5.23000e-02
HW_tip4pew 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
OW_tip4pew 8 16.00 0.0000 A 3.16435e-01 6.80946e-01
HW_tip4p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
OW_tip4p 8 16.00 0.0000 A 3.15365e-01 6.48520e-01
HW_tip5p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
OW_tip5p 8 16.00 0.0000 A 3.12000e-01 6.69440e-01
MW 0 0.0000 0.0000 D 0.00000e+00 0.00000e+00
MCH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00
MNH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00


[ bondtypes ]
C C 1 0.1525 259408.0
C OS 1 0.1323 376560.0
C H4 1 0.1080 307105.6
C H5 1 0.1080 307105.6
CA OH 1 0.1364 376560.0
CM OS 1 0.1240 401664.0
Cl CT 1 0.1766 194137.6
Br CT 1 0.1944 133051.2
I CT 1 0.2166 123846.4
F CA 1 0.1359 323004.8
Cl CA 1 0.1727 161502.4
I CA 1 0.2075 143092.8
Br CA 1 0.1890 143929.6
OW HW 1 0.09572 462750.4
HW HW 1 0.15136 462750.4
C CA 1 0.14090 392459.2
C CB 1 0.14190 374049.6
C CM 1 0.14440 343088.0
C CT 1 0.15220 265265.6
C N* 1 0.13830 354803.2
C NA 1 0.13880 349782.4
C NC 1 0.13580 382417.6
C O 1 0.12290 476976.0
C O2 1 0.12500 548940.8
C OH 1 0.13640 376560.0
CA CA 1 0.14000 392459.2
CA CB 1 0.14040 392459.2
CA CM 1 0.14330 357313.6
CA CT 1 0.15100 265265.6
CA HA 1 0.10800 307105.6
CA H4 1 0.10800 307105.6
CA N2 1 0.13400 402500.8
CA NA 1 0.13810 357313.6
CA NC 1 0.13390 404174.4
CB CB 1 0.13700 435136.0
CB N* 1 0.13740 364844.8
CB NB 1 0.13910 346435.2
CB NC 1 0.13540 385764.8
CK H5 1 0.10800 307105.6
CK N* 1 0.13710 368192.0
CK NB 1 0.13040 442667.2
CM CM 1 0.13500 459403.2
CM CT 1 0.15100 265265.6
CM HA 1 0.10800 307105.6
CM H4 1 0.10800 307105.6
CM H5 1 0.10800 307105.6
CM N* 1 0.13650 374886.4
CQ H5 1 0.10800 307105.6
CQ NC 1 0.13240 420073.6
CT CT 1 0.15260 259408.0
CT HC 1 0.10900 284512.0
CT H1 1 0.10900 284512.0
CT H2 1 0.10900 284512.0
CT H3 1 0.10900 284512.0
CT HP 1 0.10900 284512.0
CT N* 1 0.14750 282001.6
CT N2 1 0.14630 282001.6
CT OH 1 0.14100 267776.0
CT OS 1 0.14100 267776.0
H N2 1 0.10100 363171.2
H N* 1 0.10100 363171.2
H NA 1 0.10100 363171.2
HO OH 1 0.09600 462750.4
HO OS 1 0.09600 462750.4
O2 P 1 0.14800 439320.0
OH P 1 0.16100 192464.0
OS P 1 0.16100 192464.0
C* HC 1 0.10800 307105.6
C N 1 0.13350 410032.0
C* CB 1 0.14590 324678.4
C* CT 1 0.14950 265265.6
C* CW 1 0.13520 456892.8
CA CN 1 0.14000 392459.2
CB CN 1 0.14190 374049.6
CC CT 1 0.15040 265265.6
CC CV 1 0.13750 428441.6
CC CW 1 0.13710 433462.4
CC NA 1 0.13850 353129.6
CC NB 1 0.13940 343088.0
CN NA 1 0.13800 358150.4
CR H5 1 0.10800 307105.6
CR NA 1 0.13430 399153.6
CR NB 1 0.13350 408358.4
CT N 1 0.14490 282001.6
CT N3 1 0.14710 307105.6
CT S 1 0.18100 189953.6
CT SH 1 0.18100 198321.6
CV H4 1 0.10800 307105.6
CV NB 1 0.13940 343088.0
CW H4 1 0.10800 307105.6
CW NA 1 0.13810 357313.6
H N 1 0.10100 363171.2
H N3 1 0.10100 363171.2
HS SH 1 0.13360 229283.2
S S 1 0.20380 138908.8
CT F 1 0.13800 307105.6


[ constrainttypes ]
MCH3 CT 2 0.166426
MCH3 S 2 0.193875
MCH3 MCH3 2 0.092163
MNH3 CT 2 0.158254
MNH3 MNH3 2 0.080229
C HO 2 0.195074
CA HO 2 0.195074
CT HO 2 0.194132
CT HS 2 0.235935


[ angletypes ]
HW OW HW 1 104.520 836.800
HW HW OW 1 127.740 0.000
C C O 1 120.000 669.440
C C OH 1 120.000 669.440
CT C CT 1 117.000 527.184
CT C OS 1 115.000 669.440
O C OS 1 125.000 669.440
H4 C C 1 120.000 418.400
H4 C CM 1 115.000 418.400
H4 C CT 1 115.000 418.400
H4 C O 1 120.000 418.400
H4 C OH 1 120.000 418.400
H5 C N 1 120.000 418.400
H5 C O 1 119.000 418.400
H5 C OH 1 107.000 418.400
H5 C OS 1 107.000 418.400
CA CA OH 1 120.000 585.760
CA OH HO 1 113.000 418.400
F CA CA 1 121.000 585.760
Cl CA CA 1 118.800 585.760
Br CA CA 1 118.800 585.760
I CA CA 1 118.800 585.760
CM CM OS 1 125.000 669.440
H4 CM OS 1 113.000 418.400
HA CM HA 1 120.000 292.880
HA CM CT 1 120.000 418.400
H1 CT CM 1 109.500 418.400
HC CT CM 1 109.500 418.400
C CT OS 1 109.500 502.080
CM CT CT 1 111.000 527.184
CM CT OS 1 109.500 418.400
CT CT CA 1 114.000 527.184
OS CT OS 1 101.000 502.080
F CT CT 1 109.000 418.400
F CT H2 1 109.500 418.400
Cl CT CT 1 108.500 418.400
Cl CT H1 1 108.500 418.400
Br CT CT 1 108.000 418.400
Br CT H1 1 106.500 418.400
I CT CT 1 106.000 418.400
CB C NA 1 111.300 585.760
CB C O 1 128.800 669.440
CM C NA 1 114.100 585.760
CM C O 1 125.300 669.440
CT C O 1 120.400 669.440
CT C O2 1 117.000 585.760
CT C OH 1 110.000 669.440
N* C NA 1 115.400 585.760
N* C NC 1 118.600 585.760
N* C O 1 120.900 669.440
NA C O 1 120.600 669.440
NC C O 1 122.500 669.440
CT C N 1 116.600 585.760
N C O 1 122.900 669.440
O C O 1 126.000 669.440
O2 C O2 1 126.000 669.440
O C OH 1 120.000 669.440
CA C CA 1 120.000 527.184
CA C OH 1 120.000 585.760
C CA CA 1 120.000 527.184
CA CA CA 1 120.000 527.184
CA CA CB 1 120.000 527.184
CA CA CT 1 120.000 585.760
CA CA HA 1 120.000 418.400
CA CA H4 1 120.000 418.400
CB CA HA 1 120.000 418.400
CB CA H4 1 120.000 418.400
CB CA N2 1 123.500 585.760
CB CA NC 1 117.300 585.760
CM CA N2 1 120.100 585.760
CM CA NC 1 121.500 585.760
N2 CA NA 1 116.000 585.760
N2 CA NC 1 119.300 585.760
NA CA NC 1 123.300 585.760
C CA HA 1 120.000 418.400
N2 CA N2 1 120.000 585.760
CN CA HA 1 120.000 418.400
CA CA CN 1 120.000 527.184
C CB CB 1 119.200 527.184
C CB NB 1 130.000 585.760
CA CB CB 1 117.300 527.184
CA CB NB 1 132.400 585.760
CB CB N* 1 106.200 585.760
CB CB NB 1 110.400 585.760
CB CB NC 1 127.700 585.760
N* CB NC 1 126.200 585.760
C* CB CA 1 134.900 527.184
C* CB CN 1 108.800 527.184
CA CB CN 1 116.200 527.184
H5 CK N* 1 123.050 418.400
H5 CK NB 1 123.050 418.400
N* CK NB 1 113.900 585.760
C CM CM 1 120.700 527.184
C CM CT 1 119.700 585.760
C CM HA 1 119.700 418.400
C CM H4 1 119.700 418.400
CA CM CM 1 117.000 527.184
CA CM HA 1 123.300 418.400
CA CM H4 1 123.300 418.400
CM CM CT 1 119.700 585.760
CM CM HA 1 119.700 418.400
CM CM H4 1 119.700 418.400
CM CM N* 1 121.200 585.760
H4 CM N* 1 119.100 418.400
H5 CQ NC 1 115.450 418.400
NC CQ NC 1 129.100 585.760
CM CT HC 1 109.500 418.400
CT CT CT 1 109.500 334.720
CT CT HC 1 109.500 418.400
CT CT H1 1 109.500 418.400
CT CT H2 1 109.500 418.400
CT CT HP 1 109.500 418.400
CT CT N* 1 109.500 418.400
CT CT OH 1 109.500 418.400
CT CT OS 1 109.500 418.400
HC CT HC 1 109.500 292.880
H1 CT H1 1 109.500 292.880
HP CT HP 1 109.500 292.880
H2 CT N* 1 109.500 418.400
H1 CT N* 1 109.500 418.400
H1 CT OH 1 109.500 418.400
H1 CT OS 1 109.500 418.400
H2 CT OS 1 109.500 418.400
N* CT OS 1 109.500 418.400
H1 CT N 1 109.500 418.400
C CT H1 1 109.500 418.400
C CT HP 1 109.500 418.400
H1 CT S 1 109.500 418.400
H1 CT SH 1 109.500 418.400
CT CT S 1 114.700 418.400
CT CT SH 1 108.600 418.400
H2 CT H2 1 109.500 292.880
H1 CT N2 1 109.500 418.400
HP CT N3 1 109.500 418.400
CA CT CT 1 114.000 527.184
C CT HC 1 109.500 418.400
C CT N 1 110.100 527.184
CT CT N2 1 111.200 669.440
CT CT N 1 109.700 669.440
C CT CT 1 111.100 527.184
CA CT HC 1 109.500 418.400
CT CT N3 1 111.200 669.440
CC CT CT 1 113.100 527.184
CC CT HC 1 109.500 418.400
C CT N3 1 111.200 669.440
C* CT CT 1 115.600 527.184
C* CT HC 1 109.500 418.400
CT CC NA 1 120.000 585.760
CT CC CV 1 120.000 585.760
CT CC NB 1 120.000 585.760
CV CC NA 1 120.000 585.760
CW CC NA 1 120.000 585.760
CW CC NB 1 120.000 585.760
CT CC CW 1 120.000 585.760
H5 CR NA 1 120.000 418.400
H5 CR NB 1 120.000 418.400
NA CR NA 1 120.000 585.760
NA CR NB 1 120.000 585.760
CC CV H4 1 120.000 418.400
CC CV NB 1 120.000 585.760
H4 CV NB 1 120.000 418.400
CC CW H4 1 120.000 418.400
CC CW NA 1 120.000 585.760
H4 CW NA 1 120.000 418.400
C* CW H4 1 120.000 418.400
C* CW NA 1 108.700 585.760
CT C* CW 1 125.000 585.760
CB C* CT 1 128.600 585.760
CB C* CW 1 106.400 527.184
CA CN NA 1 132.800 585.760
CB CN NA 1 104.400 585.760
CA CN CB 1 122.700 527.184
C N CT 1 121.900 418.400
C N H 1 120.000 418.400
CT N H 1 118.040 418.400
CT N CT 1 118.000 418.400
H N H 1 120.000 292.880
C N* CM 1 121.600 585.760
C N* CT 1 117.600 585.760
C N* H 1 119.200 418.400
CB N* CK 1 105.400 585.760
CB N* CT 1 125.800 585.760
CB N* H 1 125.800 418.400
CK N* CT 1 128.800 585.760
CK N* H 1 128.800 418.400
CM N* CT 1 121.200 585.760
CM N* H 1 121.200 418.400
CA N2 H 1 120.000 418.400
H N2 H 1 120.000 292.880
CT N2 H 1 118.400 418.400
CA N2 CT 1 123.200 418.400
CT N3 H 1 109.500 418.400
CT N3 CT 1 109.500 418.400
H N3 H 1 109.500 292.880
C NA C 1 126.400 585.760
C NA CA 1 125.200 585.760
C NA H 1 116.800 418.400
CA NA H 1 118.000 418.400
CC NA CR 1 120.000 585.760
CC NA H 1 120.000 418.400
CR NA CW 1 120.000 585.760
CR NA H 1 120.000 418.400
CW NA H 1 120.000 418.400
CN NA CW 1 111.600 585.760
CN NA H 1 123.100 418.400
CB NB CK 1 103.800 585.760
CC NB CR 1 117.000 585.760
CR NB CV 1 117.000 585.760
C NC CA 1 120.500 585.760
CA NC CB 1 112.200 585.760
CA NC CQ 1 118.600 585.760
CB NC CQ 1 111.000 585.760
C OH HO 1 113.000 418.400
CT OH HO 1 108.500 460.240
HO OH P 1 108.500 376.560
CT OS CT 1 109.500 502.080
CT OS P 1 120.500 836.800
P OS P 1 120.500 836.800
O2 P OH 1 108.230 376.560
O2 P O2 1 119.900 1171.520
O2 P OS 1 108.230 836.800
OH P OS 1 102.600 376.560
OS P OS 1 102.600 376.560
CT S CT 1 98.900 518.816
CT S S 1 103.700 569.024
CT SH HS 1 96.000 359.824
HS SH HS 1 92.070 292.880
F CT F 1 109.100 644.336
F CT H1 1 109.500 418.400
N C N 1 120.000 585.760


[ dihedraltypes ]
CA CA CA OH 4 180.00 4.60240 2
H5 O C OH 4 180.00 4.60240 2
H5 O C OS 4 180.00 4.60240 2
CM CT CM HA 4 180.00 4.60240 2
CA CA CA Br 4 180.00 4.60240 2
CM H4 C O 4 180.00 4.60240 2
C CT N H 4 180.00 4.60240 2
C CT N O 4 180.00 4.60240 2
CB CK N* CT 4 180.00 4.18400 2
CK CB N* CT 4 180.00 4.18400 2
C CM N* CT 4 180.00 4.18400 2
CT N* C CM 4 180.00 4.18400 2
CM C CM CT 4 180.00 4.60240 2
CT O C OH 4 180.00 43.93200 2
NA CV CC CT 4 180.00 4.60240 2
NB CW CC CT 4 180.00 4.60240 2
NA CW CC CT 4 180.00 4.60240 2
CW CB C* CT 4 180.00 4.60240 2
CA CA CA CT 4 180.00 4.60240 2
C CM CM CT 4 180.00 4.60240 2
NC CM CA N2 4 180.00 4.60240 2
CB NC CA N2 4 180.00 4.60240 2
NA NC CA N2 4 180.00 4.60240 2
CA CA C OH 4 180.00 4.60240 2
CT CV CC NA 4 180.00 4.60240 2
CT CW CC NB 4 180.00 4.60240 2
CT CW CC NA 4 180.00 4.60240 2
CB CT C* CW 4 180.00 4.60240 2
CM N2 CA NC 4 180.00 4.60240 2
CB N2 CA NC 4 180.00 4.60240 2
N2 NA CA NC 4 180.00 4.60240 2
N N C O 4 180.00 43.93200 2
X O2 C O2 4 180.00 43.93200 2
X N2 CA N2 4 180.00 43.93200 2
X CT N CT 4 180.00 4.18400 2
X X C O 4 180.00 43.93200 2
X X N H 4 180.00 4.18400 2
X X N2 H 4 180.00 4.18400 2
X X NA H 4 180.00 4.18400 2
X X CA HA 4 180.00 4.60240 2
X X CW H4 4 180.00 4.60240 2
X X CR H5 4 180.00 4.60240 2
X X CV H4 4 180.00 4.60240 2
X X CQ H5 4 180.00 4.60240 2
X X CK H5 4 180.00 4.60240 2
X X CM H4 4 180.00 4.60240 2
X X CM HA 4 180.00 4.60240 2
X X CA H4 4 180.00 4.60240 2
X X CA H5 4 180.00 4.60240 2
CT CT OS CT 9 0.0 1.60247 3
CT CT OS CT 9 180.0 0.41840 2
C N CT C 9 180.0 3.55640 2
C N CT C 9 0.0 3.34720 1
N CT C N 9 180.0 7.11280 1
N CT C N 9 180.0 8.36800 2
CT CT N C 9 180.0 2.09200 4
CT CT N C 9 180.0 0.62760 3
CT CT N C 9 0.0 2.21752 1
CT CT C N 9 0.0 0.41840 4
CT CT C N 9 0.0 0.29288 2
H N C O 9 180.0 10.46000 2
H N C O 9 0.0 8.36800 1
CT S S CT 9 0.0 14.64400 2
CT S S CT 9 0.0 2.51040 3
OS CT CT OS 9 0.0 0.60250 3
OS CT CT OS 9 0.0 4.91620 2
OS CT CT OH 9 0.0 0.60250 3
OS CT CT OH 9 0.0 4.91620 2
OH CT CT OH 9 0.0 0.60250 3
OH CT CT OH 9 0.0 4.91620 2
OH P OS CT 9 0.0 1.04600 3
OH P OS CT 9 0.0 5.02080 2
OS P OS CT 9 0.0 1.04600 3
OS P OS CT 9 0.0 5.02080 2
OS CT N* CK 9 0.0 10.46000 1
OS CT N* CM 9 0.0 10.46000 1
H1 CT C O 9 0.0 3.34720 1
H1 CT C O 9 180.0 0.33472 3
HC CT C O 9 0.0 3.34720 1
HC CT C O 9 180.0 0.33472 3
HC CT CT HC 9 0.0 0.62760 3
HC CT CT CT 9 0.0 0.66944 3
HC CT CM CM 9 180.0 1.58992 3
HC CT CM CM 9 0.0 4.81160 1
HO OH CT CT 9 0.0 0.66944 3
HO OH CT CT 9 0.0 1.04600 1
HO OH C O 9 180.0 9.62320 2
HO OH C O 9 0.0 7.94960 1
CM CM C O 9 180.0 9.10020 2
CM CM C O 9 0.0 1.25520 3
CT CM CM CT 9 180.0 27.82360 2
CT CM CM CT 9 180.0 7.94960 1
CT CT CT CT 9 0.0 0.75312 3
CT CT CT CT 9 180.0 1.04600 2
CT CT CT CT 9 180.0 0.83680 1
CT CT OS C 9 0.0 1.60247 3
CT CT OS C 9 180.0 3.34720 1
CT OS CT OS 9 0.0 0.41840 3
CT OS CT OS 9 180.0 3.55640 2
CT OS CT OS 9 180.0 5.64840 1
O C OS CT 9 180.0 11.29680 2
O C OS CT 9 180.0 5.85760 1
F CT CT F 9 180.0 5.02080 1
Cl CT CT Cl 9 180.0 1.88280 1
Br CT CT Br 9 0.0 0.00000 0
H1 CT CT OS 9 0.0 1.04600 1
H1 CT CT OH 9 0.0 1.04600 1
H1 CT CT F 9 0.0 0.79496 1
H1 CT CT Cl 9 0.0 1.04600 1
H1 CT CT Br 9 0.0 2.30120 1
HC CT CT OS 9 0.0 1.04600 1
HC CT CT OH 9 0.0 1.04600 1
HC CT CT F 9 0.0 0.79496 1
HC CT CT Cl 9 0.0 1.04600 1
HC CT CT Br 9 0.0 2.30120 1
CT OS CT N* 9 0.0 1.60247 3
CT OS CT N* 9 0.0 2.71960 2
X C C X 9 180.0 15.16700 2
X C O X 9 180.0 11.71520 2
X C OS X 9 180.0 11.29680 2
X CA OH X 9 180.0 3.76560 2
X CM OS X 9 180.0 4.39320 2
X C CA X 9 180.0 15.16700 2
X C CB X 9 180.0 12.55200 2
X C CM X 9 180.0 9.10020 2
X C N* X 9 180.0 6.06680 2
X C NA X 9 180.0 5.64840 2
X C NC X 9 180.0 16.73600 2
X C OH X 9 180.0 9.62320 2
X C CT X 9 0.0 0.00000 0
X CA CA X 9 180.0 15.16700 2
X CA CB X 9 180.0 14.64400 2
X CA CM X 9 180.0 10.66920 2
X CA CT X 9 0.0 0.00000 0
X CA N2 X 9 180.0 10.04160 2
X CA NA X 9 180.0 6.27600 2
X CA NC X 9 180.0 20.08320 2
X CB CB X 9 180.0 22.80280 2
X CB N* X 9 180.0 6.90360 2
X CB NB X 9 180.0 10.66920 2
X CB NC X 9 180.0 17.36360 2
X CK N* X 9 180.0 7.11280 2
X CK NB X 9 180.0 41.84000 2
X CM CM X 9 180.0 27.82360 2
X CM CT X 9 0.0 0.00000 0
X CM N* X 9 180.0 7.74040 2
X CQ NC X 9 180.0 28.45120 2
X CT CT X 9 0.0 0.65084 3
X CT N X 9 0.0 0.00000 0
X CT N* X 9 0.0 0.00000 0
X CT N2 X 9 0.0 0.00000 0
X CT OH X 9 0.0 0.69733 3
X CT OS X 9 0.0 1.60387 3
X OH P X 9 0.0 1.04600 3
X OS P X 9 0.0 1.04600 3
X C N X 9 180.0 10.46000 2
X CT N3 X 9 0.0 0.65084 3
X CT S X 9 0.0 1.39467 3
X CT SH X 9 0.0 1.04600 3
X C* CB X 9 180.0 7.00820 2
X C* CT X 9 0.0 0.00000 0
X C* CW X 9 180.0 27.30060 2
X CA CN X 9 180.0 15.16700 2
X CB CN X 9 180.0 12.55200 2
X CC CT X 9 0.0 0.00000 0
X CC CV X 9 180.0 21.54760 2
X CC CW X 9 180.0 22.48900 2
X CC NA X 9 180.0 5.85760 2
X CC NB X 9 180.0 10.04160 2
X CN NA X 9 180.0 6.38060 2
X CR NA X 9 180.0 9.72780 2
X CR NB X 9 180.0 20.92000 2
X CV NB X 9 180.0 10.04160 2
X CW NA X 9 180.0 6.27600 2


[ moleculetype ]
SOL 2

[ atoms ]
1 OW 1 SOL OW 1 -0.834 16.00000
2 HW 1 SOL HW1 1 0.417 1.00800
3 HW 1 SOL HW2 1 0.417 1.00800

#ifndef FLEXIBLE
[ settles ]
1 1 0.09572 0.15139
#endif

#ifndef FLEXIBLE
[ exclusions ]
1 2 3
2 1 3
3 1 2
#endif

#ifndef FLEXIBLE
#else
[ bonds ]
1 2 1 0.09572 502416.0 0.09572 502416.0
1 3 1 0.09572 502416.0 0.09572 502416.0
#endif

#ifndef FLEXIBLE
#else
[ angles ]
2 1 3 1 104.52 628.02 104.52 628.02
#endif


[ moleculetype ]
Urea(1x) 3

[ atoms ]
1 C 1 URE C 1 0.880229 12.01000
2 O 1 URE O 2 -0.613359 16.00000
3 N 1 URE N1 3 -0.923545 14.01000
4 H 1 URE H11 4 0.395055 1.00800
5 H 1 URE H12 5 0.395055 1.00800
6 N 1 URE N2 6 -0.923545 14.01000
7 H 1 URE H21 7 0.395055 1.00800
8 H 1 URE H22 8 0.395055 1.00800

[ bonds ]
1 2 1
1 3 1
1 6 1
3 4 1
3 5 1
6 7 1
6 8 1

[ dihedrals ]
2 1 3 4 9
2 1 3 5 9
2 1 6 7 9
2 1 6 8 9
3 1 6 7 9
3 1 6 8 9
6 1 3 4 9
6 1 3 5 9
3 6 1 2 4
1 4 3 5 4
1 7 6 8 4

[ position_restraints ]
