1[ bondtypes ] 2; i j func b0 kb 3 C C 1 0.1525 259408.0 ; new99 4 C OS 1 0.1323 376560.0 ; new99 5 C H4 1 0.1080 307105.6 ; new99 6 C H5 1 0.1080 307105.6 ; new99 7 CA OH 1 0.1364 376560.0 ; new99 8 CM OS 1 0.1240 401664.0 ; new99 9 Cl CT 1 0.1766 194137.6 ; new99 10 Br CT 1 0.1944 133051.2 ; new99 11 I CT 1 0.2166 123846.4 ; new99 12 F CA 1 0.1359 323004.8 ; new99 13 Cl CA 1 0.1727 161502.4 ; new99 14 I CA 1 0.2075 143092.8 ; new99 15 Br CA 1 0.1890 143929.6 ; new99 16 OW HW 1 0.09572 462750.4 ; P water 17 HW HW 1 0.15136 462750.4 ; P water 18 C CA 1 0.14090 392459.2 ; 7,(1986),230; TYR 19 C CB 1 0.14190 374049.6 ; 7,(1986),230; GUA 20 C CM 1 0.14440 343088.0 ; 7,(1986),230; THY,URA 21 C CT 1 0.15220 265265.6 ; 7,(1986),230; AA 22 C N* 1 0.13830 354803.2 ; 7,(1986),230; CYT,URA 23 C NA 1 0.13880 349782.4 ; 7,(1986),230; GUA.URA 24 C NC 1 0.13580 382417.6 ; 7,(1986),230; CYT 25 C O 1 0.12290 476976.0 ; 7,(1986),230; AA,CYT,GUA,THY,URA 26 C O2 1 0.12500 548940.8 ; 7,(1986),230; GLU,ASP 27 C OH 1 0.13640 376560.0 ; 7,(1986),230; TYR 28 CA CA 1 0.14000 392459.2 ; 7,(1986),230; BENZENE,PHE,TRP,TYR 29 CA CB 1 0.14040 392459.2 ; 7,(1986),230; ADE,TRP 30 CA CM 1 0.14330 357313.6 ; 7,(1986),230; CYT 31 CA CT 1 0.15100 265265.6 ; 7,(1986),230; PHE,TYR 32 CA HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; PHE,TRP,TYR 33 CA H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; no assigned 34 CA N2 1 0.13400 402500.8 ; 7,(1986),230; ARG,CYT,GUA 35 CA NA 1 0.13810 357313.6 ; 7,(1986),230; GUA 36 CA NC 1 0.13390 404174.4 ; 7,(1986),230; ADE,CYT,GUA 37 CB CB 1 0.13700 435136.0 ; 7,(1986),230; ADE,GUA 38 CB N* 1 0.13740 364844.8 ; 7,(1986),230; ADE,GUA 39 CB NB 1 0.13910 346435.2 ; 7,(1986),230; ADE,GUA 40 CB NC 1 0.13540 385764.8 ; 7,(1986),230; ADE,GUA 41 CK H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE,GUA 42 CK N* 1 0.13710 368192.0 ; 7,(1986),230; ADE,GUA 43 CK NB 1 0.13040 442667.2 ; 7,(1986),230; ADE,GUA 44 CM CM 1 0.13500 459403.2 ; 7,(1986),230; CYT,THY,URA 45 CM CT 1 0.15100 265265.6 ; 7,(1986),230; THY 46 CM HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA 47 CM H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA 48 CM H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; not assigned 49 CM N* 1 0.13650 374886.4 ; 7,(1986),230; CYT,THY,URA 50 CQ H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE 51 CQ NC 1 0.13240 420073.6 ; 7,(1986),230; ADE 52 CT CT 1 0.15260 259408.0 ; 7,(1986),230; AA, SUGARS 53 CT HC 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, SUGARS 54 CT H1 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, RIBOSE 55 CT H2 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; SUGARS 56 CT H3 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; not assigned 57 CT HP 1 0.10900 284512.0 ; nged from 331; AA-lysine, methyl ammonium cation 58 CT N* 1 0.14750 282001.6 ; 7,(1986),230; ADE,CYT,GUA,THY,URA 59 CT N2 1 0.14630 282001.6 ; 7,(1986),230; ARG 60 CT OH 1 0.14100 267776.0 ; 7,(1986),230; SUGARS 61 CT OS 1 0.14100 267776.0 ; 7,(1986),230; NUCLEIC ACIDS 62 H N2 1 0.10100 363171.2 ; 7,(1986),230; ADE,CYT,GUA,ARG 63 H N* 1 0.10100 363171.2 ; plain unmethylated bases ADE,CYT,GUA,ARG 64 H NA 1 0.10100 363171.2 ; 7,(1986),230; GUA,URA,HIS 65 HO OH 1 0.09600 462750.4 ; 7,(1986),230; SUGARS,SER,TYR 66 HO OS 1 0.09600 462750.4 ; 7,(1986),230; NUCLEOTIDE ENDS 67 O2 P 1 0.14800 439320.0 ; 7,(1986),230; NA PHOSPHATES 68 OH P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES 69 OS P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES 70 C* HC 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes, not needed AA 71 C N 1 0.13350 410032.0 ; 7,(1986),230; AA 72 C* CB 1 0.14590 324678.4 ; 7,(1986),230; TRP 73 C* CT 1 0.14950 265265.6 ; 7,(1986),230; TRP 74 C* CW 1 0.13520 456892.8 ; 7,(1986),230; TRP 75 CA CN 1 0.14000 392459.2 ; 7,(1986),230; TRP 76 CB CN 1 0.14190 374049.6 ; 7,(1986),230; TRP 77 CC CT 1 0.15040 265265.6 ; 7,(1986),230; HIS 78 CC CV 1 0.13750 428441.6 ; 7,(1986),230; HIS(delta) 79 CC CW 1 0.13710 433462.4 ; 7,(1986),230; HIS(epsilon) 80 CC NA 1 0.13850 353129.6 ; 7,(1986),230; HIS 81 CC NB 1 0.13940 343088.0 ; 7,(1986),230; HIS 82 CN NA 1 0.13800 358150.4 ; 7,(1986),230; TRP 83 CR H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS 84 CR NA 1 0.13430 399153.6 ; 7,(1986),230; HIS 85 CR NB 1 0.13350 408358.4 ; 7,(1986),230; HIS 86 CT N 1 0.14490 282001.6 ; 7,(1986),230; AA 87 CT N3 1 0.14710 307105.6 ; 7,(1986),230; LYS 88 CT S 1 0.18100 189953.6 ; ged from 222.0 based on dimethylS nmodes 89 CT SH 1 0.18100 198321.6 ; ged from 222.0 based on methanethiol nmodes 90 CV H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; HIS 91 CV NB 1 0.13940 343088.0 ; 7,(1986),230; HIS 92 CW H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS(epsilon,+) 93 CW NA 1 0.13810 357313.6 ; 7,(1986),230; HIS,TRP 94 H N 1 0.10100 363171.2 ; 7,(1986),230; AA 95 H N3 1 0.10100 363171.2 ; 7,(1986),230; LYS 96 HS SH 1 0.13360 229283.2 ; 7,(1986),230; CYS 97 S S 1 0.20380 138908.8 ; 7,(1986),230; CYX (SCHERAGA) 98 CT F 1 0.13800 307105.6 ; 13,(1992),963;CF4; R0=1.332 FOR CHF3 99 100 101 102[ constrainttypes ] 103; this section is implemented manually from bond & angle values 104 105; constraints for rigid CH3 groups 106 MCH3 CT 2 0.166426 107 MCH3 S 2 0.193875 108 MCH3 MCH3 2 0.092163 109; constraints for rigid NH3 groups 110 MNH3 CT 2 0.158254 111 MNH3 MNH3 2 0.080229 112 113; angle-derived constraints for OH and SH groups in proteins 114; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C. 115 C HO 2 0.195074 116 CA HO 2 0.195074 117 CT HO 2 0.194132 118 CT HS 2 0.235935 119 120 121 122[ angletypes ] 123; i j k func th0 cth 124HW OW HW 1 104.520 836.800 ; TIP3P water 125HW HW OW 1 127.740 0.000 ; (found in crystallographic water with 3 bonds) 126C C O 1 120.000 669.440 ; new99 127C C OH 1 120.000 669.440 ; new99 128CT C CT 1 117.000 527.184 ; new99 129CT C OS 1 115.000 669.440 ; new99 130O C OS 1 125.000 669.440 ; new99 131H4 C C 1 120.000 418.400 ; new99 132H4 C CM 1 115.000 418.400 ; new99 133H4 C CT 1 115.000 418.400 ; new99 134H4 C O 1 120.000 418.400 ; new99 135H4 C OH 1 120.000 418.400 ; new99 136H5 C N 1 120.000 418.400 ; new99 137H5 C O 1 119.000 418.400 ; new99 138H5 C OH 1 107.000 418.400 ; new99 139H5 C OS 1 107.000 418.400 ; new99 140CA CA OH 1 120.000 585.760 ; new99 141CA OH HO 1 113.000 418.400 ; new99 142F CA CA 1 121.000 585.760 ; new99 143Cl CA CA 1 118.800 585.760 ; new99 144Br CA CA 1 118.800 585.760 ; new99 145I CA CA 1 118.800 585.760 ; new99 146CM CM OS 1 125.000 669.440 ; new99 147H4 CM OS 1 113.000 418.400 ; new99 148HA CM HA 1 120.000 292.880 ; new99 149HA CM CT 1 120.000 418.400 ; new99 150H1 CT CM 1 109.500 418.400 ; new99 151HC CT CM 1 109.500 418.400 ; new99 152C CT OS 1 109.500 502.080 ; new99 153CM CT CT 1 111.000 527.184 ; new99 154CM CT OS 1 109.500 418.400 ; new99 155CT CT CA 1 114.000 527.184 ; new99 156OS CT OS 1 101.000 502.080 ; new99 157F CT CT 1 109.000 418.400 ; new99 158F CT H2 1 109.500 418.400 ; new99 159Cl CT CT 1 108.500 418.400 ; new99 160Cl CT H1 1 108.500 418.400 ; new99 161Br CT CT 1 108.000 418.400 ; new99 162Br CT H1 1 106.500 418.400 ; new99 163I CT CT 1 106.000 418.400 ; new99 164CB C NA 1 111.300 585.760 ; NA 165CB C O 1 128.800 669.440 ; 166CM C NA 1 114.100 585.760 ; 167CM C O 1 125.300 669.440 ; 168CT C O 1 120.400 669.440 ; 169CT C O2 1 117.000 585.760 ; 170CT C OH 1 110.000 669.440 ; new99 171N* C NA 1 115.400 585.760 ; 172N* C NC 1 118.600 585.760 ; 173N* C O 1 120.900 669.440 ; 174NA C O 1 120.600 669.440 ; 175NC C O 1 122.500 669.440 ; 176CT C N 1 116.600 585.760 ; AA general 177N C O 1 122.900 669.440 ; AA general 178O C O 1 126.000 669.440 ; AA COO- terminal residues 179O2 C O2 1 126.000 669.440 ; AA GLU (SCH JPC 79,2379) 180O C OH 1 120.000 669.440 ; 181CA C CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA tyr 182CA C OH 1 120.000 585.760 ; AA tyr 183C CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes 184CA CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes 185CA CA CB 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes 186CA CA CT 1 120.000 585.760 ; 187CA CA HA 1 120.000 418.400 ; new99 188CA CA H4 1 120.000 418.400 ; new99 189CB CA HA 1 120.000 418.400 ; new99 190CB CA H4 1 120.000 418.400 ; new99 191CB CA N2 1 123.500 585.760 ; 192CB CA NC 1 117.300 585.760 ; 193CM CA N2 1 120.100 585.760 ; 194CM CA NC 1 121.500 585.760 ; 195N2 CA NA 1 116.000 585.760 ; 196N2 CA NC 1 119.300 585.760 ; 197NA CA NC 1 123.300 585.760 ; 198C CA HA 1 120.000 418.400 ; new99 tyr 199N2 CA N2 1 120.000 585.760 ; AA arg 200CN CA HA 1 120.000 418.400 ; new99 trp 201CA CA CN 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp 202C CB CB 1 119.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA gua 203C CB NB 1 130.000 585.760 ; 204CA CB CB 1 117.300 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA ade 205CA CB NB 1 132.400 585.760 ; 206CB CB N* 1 106.200 585.760 ; 207CB CB NB 1 110.400 585.760 ; 208CB CB NC 1 127.700 585.760 ; 209N* CB NC 1 126.200 585.760 ; 210C* CB CA 1 134.900 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp 211C* CB CN 1 108.800 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp 212CA CB CN 1 116.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp 213H5 CK N* 1 123.050 418.400 ; new99 214H5 CK NB 1 123.050 418.400 ; new99 215N* CK NB 1 113.900 585.760 ; 216C CM CM 1 120.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA thy 217C CM CT 1 119.700 585.760 ; 218C CM HA 1 119.700 418.400 ; new99 219C CM H4 1 119.700 418.400 ; new99 220CA CM CM 1 117.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA cyt 221CA CM HA 1 123.300 418.400 ; new99 222CA CM H4 1 123.300 418.400 ; new99 223CM CM CT 1 119.700 585.760 ; 224CM CM HA 1 119.700 418.400 ; new99 225CM CM H4 1 119.700 418.400 ; new99 226CM CM N* 1 121.200 585.760 ; 227H4 CM N* 1 119.100 418.400 ; new99 228H5 CQ NC 1 115.450 418.400 ; new99 229NC CQ NC 1 129.100 585.760 ; 230CM CT HC 1 109.500 418.400 ; changed based on NMA nmodes 231CT CT CT 1 109.500 334.720 ; 232CT CT HC 1 109.500 418.400 ; changed based on NMA nmodes 233CT CT H1 1 109.500 418.400 ; changed based on NMA nmodes 234CT CT H2 1 109.500 418.400 ; changed based on NMA nmodes 235CT CT HP 1 109.500 418.400 ; changed based on NMA nmodes 236CT CT N* 1 109.500 418.400 ; 237CT CT OH 1 109.500 418.400 ; 238CT CT OS 1 109.500 418.400 ; 239HC CT HC 1 109.500 292.880 ; 240H1 CT H1 1 109.500 292.880 ; 241HP CT HP 1 109.500 292.880 ; AA lys, ch3nh4+ 242H2 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 243H1 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 244H1 CT OH 1 109.500 418.400 ; changed based on NMA nmodes 245H1 CT OS 1 109.500 418.400 ; changed based on NMA nmodes 246H2 CT OS 1 109.500 418.400 ; changed based on NMA nmodes 247N* CT OS 1 109.500 418.400 ; 248H1 CT N 1 109.500 418.400 ; AA general changed based on NMA nmodes 249C CT H1 1 109.500 418.400 ; AA general changed based on NMA nmodes 250C CT HP 1 109.500 418.400 ; AA zwitterion changed based on NMA nmodes 251H1 CT S 1 109.500 418.400 ; AA cys changed based on NMA nmodes 252H1 CT SH 1 109.500 418.400 ; AA cyx changed based on NMA nmodes 253CT CT S 1 114.700 418.400 ; AA cyx (SCHERAGA JPC 79,1428) 254CT CT SH 1 108.600 418.400 ; AA cys 255H2 CT H2 1 109.500 292.880 ; AA lys 256H1 CT N2 1 109.500 418.400 ; AA arg changed based on NMA nmodes 257HP CT N3 1 109.500 418.400 ; AA lys, ch3nh3+, changed based on NMA nmodes 258CA CT CT 1 114.000 527.184 ; AA phe tyr (SCH JPC 79,2379) 259C CT HC 1 109.500 418.400 ; AA gln changed based on NMA nmodes 260C CT N 1 110.100 527.184 ; AA general 261CT CT N2 1 111.200 669.440 ; AA arg (JCP 76, 1439) 262CT CT N 1 109.700 669.440 ; AA ala, general (JACS 94, 2657) 263C CT CT 1 111.100 527.184 ; AA general 264CA CT HC 1 109.500 418.400 ; AA tyr changed based on NMA nmodes 265CT CT N3 1 111.200 669.440 ; AA lys (JCP 76, 1439) 266CC CT CT 1 113.100 527.184 ; AA his 267CC CT HC 1 109.500 418.400 ; AA his changed based on NMA nmodes 268C CT N3 1 111.200 669.440 ; AA amino terminal residues 269C* CT CT 1 115.600 527.184 ; AA trp 270C* CT HC 1 109.500 418.400 ; AA trp changed based on NMA nmodes 271CT CC NA 1 120.000 585.760 ; AA his 272CT CC CV 1 120.000 585.760 ; AA his 273CT CC NB 1 120.000 585.760 ; AA his 274CV CC NA 1 120.000 585.760 ; AA his 275CW CC NA 1 120.000 585.760 ; AA his 276CW CC NB 1 120.000 585.760 ; AA his 277CT CC CW 1 120.000 585.760 ; AA his 278H5 CR NA 1 120.000 418.400 ; new99 his 279H5 CR NB 1 120.000 418.400 ; new99 his 280NA CR NA 1 120.000 585.760 ; AA his 281NA CR NB 1 120.000 585.760 ; AA his 282CC CV H4 1 120.000 418.400 ; new99 his 283CC CV NB 1 120.000 585.760 ; AA his 284H4 CV NB 1 120.000 418.400 ; new99 his 285CC CW H4 1 120.000 418.400 ; new99 his 286CC CW NA 1 120.000 585.760 ; AA his 287H4 CW NA 1 120.000 418.400 ; new99 his 288C* CW H4 1 120.000 418.400 ; new99 trp 289C* CW NA 1 108.700 585.760 ; AA trp 290CT C* CW 1 125.000 585.760 ; AA trp 291CB C* CT 1 128.600 585.760 ; AA trp 292CB C* CW 1 106.400 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp 293CA CN NA 1 132.800 585.760 ; AA trp 294CB CN NA 1 104.400 585.760 ; AA trp 295CA CN CB 1 122.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp 296C N CT 1 121.900 418.400 ; AA general 297C N H 1 120.000 418.400 ; new99 general, gln, asn,changed based on NMA nmodes 298CT N H 1 118.040 418.400 ; new99 general, changed based on NMA nmodes 299CT N CT 1 118.000 418.400 ; AA pro (DETAR JACS 99,1232) 300H N H 1 120.000 292.880 ; ade,cyt,gua,gln,asn ** 301C N* CM 1 121.600 585.760 ; 302C N* CT 1 117.600 585.760 ; 303C N* H 1 119.200 418.400 ; new99 304CB N* CK 1 105.400 585.760 ; 305CB N* CT 1 125.800 585.760 ; 306CB N* H 1 125.800 418.400 ; new99 307CK N* CT 1 128.800 585.760 ; 308CK N* H 1 128.800 418.400 ; new99 for unmethylated n.a. bases,chngd bsd NMA nmodes 309CM N* CT 1 121.200 585.760 ; 310CM N* H 1 121.200 418.400 ; new99 for unmethylated n.a. bases,chngd bsd NMA nmodes 311CA N2 H 1 120.000 418.400 ; new99 312H N2 H 1 120.000 292.880 ; 313CT N2 H 1 118.400 418.400 ; new99 arg 314CA N2 CT 1 123.200 418.400 ; AA arg 315CT N3 H 1 109.500 418.400 ; AA lys, changed based on NMA nmodes 316CT N3 CT 1 109.500 418.400 ; AA pro/nt 317H N3 H 1 109.500 292.880 ; AA lys, AA(end) 318C NA C 1 126.400 585.760 ; 319C NA CA 1 125.200 585.760 ; 320C NA H 1 116.800 418.400 ; new99 321CA NA H 1 118.000 418.400 ; new99 322CC NA CR 1 120.000 585.760 ; AA his 323CC NA H 1 120.000 418.400 ; new99 his 324CR NA CW 1 120.000 585.760 ; AA his 325CR NA H 1 120.000 418.400 ; new99 his 326CW NA H 1 120.000 418.400 ; new99 his 327CN NA CW 1 111.600 585.760 ; AA trp 328CN NA H 1 123.100 418.400 ; new99 trp 329CB NB CK 1 103.800 585.760 ; 330CC NB CR 1 117.000 585.760 ; AA his 331CR NB CV 1 117.000 585.760 ; AA his 332C NC CA 1 120.500 585.760 ; 333CA NC CB 1 112.200 585.760 ; 334CA NC CQ 1 118.600 585.760 ; 335CB NC CQ 1 111.000 585.760 ; 336C OH HO 1 113.000 418.400 ; new99 337CT OH HO 1 108.500 460.240 ; 338HO OH P 1 108.500 376.560 ; 339CT OS CT 1 109.500 502.080 ; 340CT OS P 1 120.500 836.800 ; 341P OS P 1 120.500 836.800 ; 342O2 P OH 1 108.230 376.560 ; 343O2 P O2 1 119.900 1171.520 ; 344O2 P OS 1 108.230 836.800 ; 345OH P OS 1 102.600 376.560 ; 346OS P OS 1 102.600 376.560 ; 347CT S CT 1 98.900 518.816 ; AA met 348CT S S 1 103.700 569.024 ; AA cyx (SCHERAGA JPC 79,1428) 349CT SH HS 1 96.000 359.824 ; changed from 44.0 based on methanethiol nmodes 350HS SH HS 1 92.070 292.880 ; AA cys 351F CT F 1 109.100 644.336 ; JCC,13,(1992),963; 352F CT H1 1 109.500 418.400 ; new99 353N C N 1 120.000 585.760 ; Added for Urea (same as N2-CA-N2) - EJS 354 355[ dihedraltypes ] 356;i j k l func phase kd pn 357CA CA CA OH 4 180.00 4.60240 2 ; new99 358H5 O C OH 4 180.00 4.60240 2 ; new99 359H5 O C OS 4 180.00 4.60240 2 ; new99 360CM CT CM HA 4 180.00 4.60240 2 ; new99 361CA CA CA Br 4 180.00 4.60240 2 ; new99 362CM H4 C O 4 180.00 4.60240 2 ; new99 363C CT N H 4 180.00 4.60240 2 ; new99 364C CT N O 4 180.00 4.60240 2 ; new99 365CB CK N* CT 4 180.00 4.18400 2 ; 366CK CB N* CT 4 180.00 4.18400 2 ; 367C CM N* CT 4 180.00 4.18400 2 ; dac guess, 9/94 368CT N* C CM 4 180.00 4.18400 2 ; 369CM C CM CT 4 180.00 4.60240 2 ; 370CT O C OH 4 180.00 43.93200 2 ; 371NA CV CC CT 4 180.00 4.60240 2 ; 372NB CW CC CT 4 180.00 4.60240 2 ; 373NA CW CC CT 4 180.00 4.60240 2 ; 374CW CB C* CT 4 180.00 4.60240 2 ; 375CA CA CA CT 4 180.00 4.60240 2 ; 376C CM CM CT 4 180.00 4.60240 2 ; dac guess, 9/94 377NC CM CA N2 4 180.00 4.60240 2 ; dac guess, 9/94 378CB NC CA N2 4 180.00 4.60240 2 ; dac, 10/94 379NA NC CA N2 4 180.00 4.60240 2 ; dac, 10/94 380CA CA C OH 4 180.00 4.60240 2 ; 381CT CV CC NA 4 180.00 4.60240 2 ; 382CT CW CC NB 4 180.00 4.60240 2 ; 383CT CW CC NA 4 180.00 4.60240 2 ; 384CB CT C* CW 4 180.00 4.60240 2 ; 385CM N2 CA NC 4 180.00 4.60240 2 ; 386CB N2 CA NC 4 180.00 4.60240 2 ; 387N2 NA CA NC 4 180.00 4.60240 2 ; 388N N C O 4 180.00 43.93200 2 ; urea 389X O2 C O2 4 180.00 43.93200 2 ; JCC,7,(1986),230 390X N2 CA N2 4 180.00 43.93200 2 ; JCC,7,(1986),230 391X CT N CT 4 180.00 4.18400 2 ; JCC,7,(1986),230 392X X C O 4 180.00 43.93200 2 ; JCC,7,(1986),230 393X X N H 4 180.00 4.18400 2 ; JCC,7,(1986),230 394X X N2 H 4 180.00 4.18400 2 ; JCC,7,(1986),230 395X X NA H 4 180.00 4.18400 2 ; JCC,7,(1986),230 396X X CA HA 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes 397X X CW H4 4 180.00 4.60240 2 ; 398X X CR H5 4 180.00 4.60240 2 ; 399X X CV H4 4 180.00 4.60240 2 ; 400X X CQ H5 4 180.00 4.60240 2 ; 401X X CK H5 4 180.00 4.60240 2 ; 402X X CM H4 4 180.00 4.60240 2 ; 403X X CM HA 4 180.00 4.60240 2 ; 404X X CA H4 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes 405X X CA H5 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes 406 407 408[ dihedraltypes ] 409;i j k l func 410 CT CT OS CT 9 0.0 1.60247 3 ; 411 CT CT OS CT 9 180.0 0.41840 2 ; 412 C N CT C 9 180.0 3.55640 2 ; 413 C N CT C 9 0.0 3.34720 1 ; 414 N CT C N 9 180.0 7.11280 1 ; 415 N CT C N 9 180.0 8.36800 2 ; 416 CT CT N C 9 180.0 2.09200 4 ; phi,psi,parm94 417 CT CT N C 9 180.0 0.62760 3 ; phi,psi,parm94 418 CT CT N C 9 0.0 2.21752 1 ; phi,psi,parm94 419 CT CT C N 9 0.0 0.41840 4 ; phi,psi,parm94 420 CT CT C N 9 0.0 0.29288 2 ; phi,psi,parm94 421 H N C O 9 180.0 10.46000 2 ; JCC,7,(1986),230 422 H N C O 9 0.0 8.36800 1 ; J.C.cistrans-NMA DE 423 CT S S CT 9 0.0 14.64400 2 ; JCC,7,(1986),230 424 CT S S CT 9 0.0 2.51040 3 ; JCC,7,(1986),230 425 OS CT CT OS 9 0.0 0.60250 3 ; parm98, TC,PC,PAK 426 OS CT CT OS 9 0.0 4.91620 2 ; Piotr et al. 427 OS CT CT OH 9 0.0 0.60250 3 ; parm98, TC,PC,PAK 428 OS CT CT OH 9 0.0 4.91620 2 ; parm98, TC,PC,PAK 429 OH CT CT OH 9 0.0 0.60250 3 ; parm98, TC,PC,PAK 430 OH CT CT OH 9 0.0 4.91620 2 ; parm98, TC,PC,PAK 431 OH P OS CT 9 0.0 1.04600 3 ; JCC,7,(1986),230 432 OH P OS CT 9 0.0 5.02080 2 ; gg> ene.631g*/mp2 433 OS P OS CT 9 0.0 1.04600 3 ; JCC,7,(1986),230 434 OS P OS CT 9 0.0 5.02080 2 ; gg> ene.631g*/mp2 435 OS CT N* CK 9 0.0 10.46000 1 ; parm98, TC,PC,PAK 436 OS CT N* CM 9 0.0 10.46000 1 ; parm98, TC,PC,PAK 437 H1 CT C O 9 0.0 3.34720 1 ; Junmei et al, 1999 438 H1 CT C O 9 180.0 0.33472 3 ; Junmei et al, 1999 439 HC CT C O 9 0.0 3.34720 1 ; Junmei et al, 1999 440 HC CT C O 9 180.0 0.33472 3 ; Junmei et al, 1999 441 HC CT CT HC 9 0.0 0.62760 3 ; Junmei et al, 1999 442 HC CT CT CT 9 0.0 0.66944 3 ; Junmei et al, 1999 443 HC CT CM CM 9 180.0 1.58992 3 ; Junmei et al, 1999 444 HC CT CM CM 9 0.0 4.81160 1 ; Junmei et al, 1999 445 HO OH CT CT 9 0.0 0.66944 3 ; Junmei et al, 1999 446 HO OH CT CT 9 0.0 1.04600 1 ; Junmei et al, 1999 447 HO OH C O 9 180.0 9.62320 2 ; Junmei et al, 1999 448 HO OH C O 9 0.0 7.94960 1 ; Junmei et al, 1999 449 CM CM C O 9 180.0 9.10020 2 ; Junmei et al, 1999 450 CM CM C O 9 0.0 1.25520 3 ; Junmei et al, 1999 451 CT CM CM CT 9 180.0 27.82360 2 ; Junmei et al, 1999 452 CT CM CM CT 9 180.0 7.94960 1 ; Junmei et al, 1999 453 CT CT CT CT 9 0.0 0.75312 3 ; Junmei et al, 1999 454 CT CT CT CT 9 180.0 1.04600 2 ; Junmei et al, 1999 455 CT CT CT CT 9 180.0 0.83680 1 ; Junmei et al, 1999 456 CT CT OS C 9 0.0 1.60247 3 ; Junmei et al, 1999 457 CT CT OS C 9 180.0 3.34720 1 ; Junmei et al, 1999 458 CT OS CT OS 9 0.0 0.41840 3 ; Junmei et al, 1999 459 CT OS CT OS 9 180.0 3.55640 2 ; Junmei et al, 1999 460 CT OS CT OS 9 180.0 5.64840 1 ; Junmei et al, 1999 461 O C OS CT 9 180.0 11.29680 2 ; Junmei et al, 1999 462 O C OS CT 9 180.0 5.85760 1 ; Junmei et al, 1999 463 F CT CT F 9 180.0 5.02080 1 ; Junmei et al, 1999 464 Cl CT CT Cl 9 180.0 1.88280 1 ; Junmei et al, 1999 465 Br CT CT Br 9 0.0 0.00000 0 ; Junmei et al, 1999 466 H1 CT CT OS 9 0.0 1.04600 1 ; Junmei et al, 1999 467 H1 CT CT OH 9 0.0 1.04600 1 ; Junmei et al, 1999 468 H1 CT CT F 9 0.0 0.79496 1 ; Junmei et al, 1999 469 H1 CT CT Cl 9 0.0 1.04600 1 ; Junmei et al, 1999 470 H1 CT CT Br 9 0.0 2.30120 1 ; Junmei et al, 1999 471 HC CT CT OS 9 0.0 1.04600 1 ; Junmei et al, 1999 472 HC CT CT OH 9 0.0 1.04600 1 ; Junmei et al, 1999 473 HC CT CT F 9 0.0 0.79496 1 ; Junmei et al, 1999 474 HC CT CT Cl 9 0.0 1.04600 1 ; Junmei et al, 1999 475 HC CT CT Br 9 0.0 2.30120 1 ; Junmei et al, 1999 476 CT OS CT N* 9 0.0 1.60247 3 ; parm98.dat, TC,PC,PAK 477 CT OS CT N* 9 0.0 2.71960 2 ; Piotr et al. 478 X C C X 9 180.0 15.16700 2 ; Junmei et al, 1999 479 X C O X 9 180.0 11.71520 2 ; Junmei et al, 1999 480 X C OS X 9 180.0 11.29680 2 ; Junmei et al, 1999 481 X CA OH X 9 180.0 3.76560 2 ; Junmei et al, 99 482 X CM OS X 9 180.0 4.39320 2 ; Junmei et al, 1999 483 X C CA X 9 180.0 15.16700 2 ; intrpol.bsd.on C6H6 484 X C CB X 9 180.0 12.55200 2 ; intrpol.bsd.on C6H6 485 X C CM X 9 180.0 9.10020 2 ; intrpol.bsd.on C6H6 486 X C N* X 9 180.0 6.06680 2 ; JCC,7,(1986),230 487 X C NA X 9 180.0 5.64840 2 ; JCC,7,(1986),230 488 X C NC X 9 180.0 16.73600 2 ; JCC,7,(1986),230 489 X C OH X 9 180.0 9.62320 2 ; Junmei et al, 1999 490 X C CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230 491 X CA CA X 9 180.0 15.16700 2 ; intrpol.bsd.on C6H6 492 X CA CB X 9 180.0 14.64400 2 ; intrpol.bsd.on C6H6 493 X CA CM X 9 180.0 10.66920 2 ; intrpol.bsd.on C6H6 494 X CA CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230 495 X CA N2 X 9 180.0 10.04160 2 ; reinterpolated 93' 496 X CA NA X 9 180.0 6.27600 2 ; JCC,7,(1986),230 497 X CA NC X 9 180.0 20.08320 2 ; JCC,7,(1986),230 498 X CB CB X 9 180.0 22.80280 2 ; intrpol.bsd.on C6H6 499 X CB N* X 9 180.0 6.90360 2 ; JCC,7,(1986),230 500 X CB NB X 9 180.0 10.66920 2 ; JCC,7,(1986),230 501 X CB NC X 9 180.0 17.36360 2 ; JCC,7,(1986),230 502 X CK N* X 9 180.0 7.11280 2 ; JCC,7,(1986),230 503 X CK NB X 9 180.0 41.84000 2 ; JCC,7,(1986),230 504 X CM CM X 9 180.0 27.82360 2 ; intrpol.bsd.on C6H6 505 X CM CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230 506 X CM N* X 9 180.0 7.74040 2 ; JCC,7,(1986),230 507 X CQ NC X 9 180.0 28.45120 2 ; JCC,7,(1986),230 508 X CT CT X 9 0.0 0.65084 3 ; JCC,7,(1986),230 509 X CT N X 9 0.0 0.00000 0 ; JCC,7,(1986),230 510 X CT N* X 9 0.0 0.00000 0 ; JCC,7,(1986),230 511 X CT N2 X 9 0.0 0.00000 0 ; JCC,7,(1986),230 512 X CT OH X 9 0.0 0.69733 3 ; JCC,7,(1986),230 513 X CT OS X 9 0.0 1.60387 3 ; JCC,7,(1986),230 514 X OH P X 9 0.0 1.04600 3 ; JCC,7,(1986),230 515 X OS P X 9 0.0 1.04600 3 ; JCC,7,(1986),230 516 X C N X 9 180.0 10.46000 2 ; AA,NMA 517 X CT N3 X 9 0.0 0.65084 3 ; JCC,7,(1986),230 518 X CT S X 9 0.0 1.39467 3 ; JCC,7,(1986),230 519 X CT SH X 9 0.0 1.04600 3 ; JCC,7,(1986),230 520 X C* CB X 9 180.0 7.00820 2 ; intrpol.bsd.onC6H6aa 521 X C* CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230 522 X C* CW X 9 180.0 27.30060 2 ; intrpol.bsd.on C6H6 523 X CA CN X 9 180.0 15.16700 2 ; reinterpolated 93' 524 X CB CN X 9 180.0 12.55200 2 ; reinterpolated 93' 525 X CC CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230 526 X CC CV X 9 180.0 21.54760 2 ; intrpol.bsd.on C6H6 527 X CC CW X 9 180.0 22.48900 2 ; intrpol.bsd.on C6H6 528 X CC NA X 9 180.0 5.85760 2 ; JCC,7,(1986),230 529 X CC NB X 9 180.0 10.04160 2 ; JCC,7,(1986),230 530 X CN NA X 9 180.0 6.38060 2 ; reinterpolated 93' 531 X CR NA X 9 180.0 9.72780 2 ; JCC,7,(1986),230 532 X CR NB X 9 180.0 20.92000 2 ; JCC,7,(1986),230 533 X CV NB X 9 180.0 10.04160 2 ; JCC,7,(1986),230 534 X CW NA X 9 180.0 6.27600 2 ; JCC,7,(1986),230 535 536 537 538