/usr/share/gromacs/top/amber96.ff/ffbonded.itp is in gromacs-data 2018.1-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 | [ bondtypes ]
; i j func b0 kb
OW HW 1 0.09572 462750.4 ; P water
HW HW 1 0.15136 462750.4 ; P water
C CA 1 0.14090 392459.2 ; 7,(1986),230; TYR
C CB 1 0.14190 374049.6 ; 7,(1986),230; GUA
C CM 1 0.14440 343088.0 ; 7,(1986),230; THY,URA
C CT 1 0.15220 265265.6 ; 7,(1986),230; AA
C N* 1 0.13830 354803.2 ; 7,(1986),230; CYT,URA
C NA 1 0.13880 349782.4 ; 7,(1986),230; GUA.URA
C NC 1 0.13580 382417.6 ; 7,(1986),230; CYT
C O 1 0.12290 476976.0 ; 7,(1986),230; AA,CYT,GUA,THY,URA
C O2 1 0.12500 548940.8 ; 7,(1986),230; GLU,ASP
C OH 1 0.13640 376560.0 ; 7,(1986),230; TYR
CA CA 1 0.14000 392459.2 ; 7,(1986),230; BENZENE,PHE,TRP,TYR
CA CB 1 0.14040 392459.2 ; 7,(1986),230; ADE,TRP
CA CM 1 0.14330 357313.6 ; 7,(1986),230; CYT
CA CT 1 0.15100 265265.6 ; 7,(1986),230; PHE,TYR
CA HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; PHE,TRP,TYR
CA H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; no assigned
CA N2 1 0.13400 402500.8 ; 7,(1986),230; ARG,CYT,GUA
CA NA 1 0.13810 357313.6 ; 7,(1986),230; GUA
CA NC 1 0.13390 404174.4 ; 7,(1986),230; ADE,CYT,GUA
CB CB 1 0.13700 435136.0 ; 7,(1986),230; ADE,GUA
CB N* 1 0.13740 364844.8 ; 7,(1986),230; ADE,GUA
CB NB 1 0.13910 346435.2 ; 7,(1986),230; ADE,GUA
CB NC 1 0.13540 385764.8 ; 7,(1986),230; ADE,GUA
CK H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE,GUA
CK N* 1 0.13710 368192.0 ; 7,(1986),230; ADE,GUA
CK NB 1 0.13040 442667.2 ; 7,(1986),230; ADE,GUA
CM CM 1 0.13500 459403.2 ; 7,(1986),230; CYT,THY,URA
CM CT 1 0.15100 265265.6 ; 7,(1986),230; THY
CM HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA
CM H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA
CM H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; not assigned
CM N* 1 0.13650 374886.4 ; 7,(1986),230; CYT,THY,URA
CQ H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE
CQ NC 1 0.13240 420073.6 ; 7,(1986),230; ADE
CT CT 1 0.15260 259408.0 ; 7,(1986),230; AA, SUGARS
CT HC 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, SUGARS
CT H1 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, RIBOSE
CT H2 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; SUGARS
CT H3 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; not assigned
CT HP 1 0.10900 284512.0 ; nged from 331; AA-lysine, methyl ammonium cation
CT N* 1 0.14750 282001.6 ; 7,(1986),230; ADE,CYT,GUA,THY,URA
CT N2 1 0.14630 282001.6 ; 7,(1986),230; ARG
CT OH 1 0.14100 267776.0 ; 7,(1986),230; SUGARS
CT OS 1 0.14100 267776.0 ; 7,(1986),230; NUCLEIC ACIDS
H N2 1 0.10100 363171.2 ; 7,(1986),230; ADE,CYT,GUA,ARG
H N* 1 0.10100 363171.2 ; plain unmethylated bases ADE,CYT,GUA,ARG
H NA 1 0.10100 363171.2 ; 7,(1986),230; GUA,URA,HIS
HO OH 1 0.09600 462750.4 ; 7,(1986),230; SUGARS,SER,TYR
HO OS 1 0.09600 462750.4 ; 7,(1986),230; NUCLEOTIDE ENDS
O2 P 1 0.14800 439320.0 ; 7,(1986),230; NA PHOSPHATES
OH P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES
OS P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES
C* HC 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes, not needed AA
C N 1 0.13350 410032.0 ; 7,(1986),230; AA
C* CB 1 0.14590 324678.4 ; 7,(1986),230; TRP
C* CT 1 0.14950 265265.6 ; 7,(1986),230; TRP
C* CW 1 0.13520 456892.8 ; 7,(1986),230; TRP
CA CN 1 0.14000 392459.2 ; 7,(1986),230; TRP
CB CN 1 0.14190 374049.6 ; 7,(1986),230; TRP
CC CT 1 0.15040 265265.6 ; 7,(1986),230; HIS
CC CV 1 0.13750 428441.6 ; 7,(1986),230; HIS(delta)
CC CW 1 0.13710 433462.4 ; 7,(1986),230; HIS(epsilon)
CC NA 1 0.13850 353129.6 ; 7,(1986),230; HIS
CC NB 1 0.13940 343088.0 ; 7,(1986),230; HIS
CN NA 1 0.13800 358150.4 ; 7,(1986),230; TRP
CR H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS
CR NA 1 0.13430 399153.6 ; 7,(1986),230; HIS
CR NB 1 0.13350 408358.4 ; 7,(1986),230; HIS
CT N 1 0.14490 282001.6 ; 7,(1986),230; AA
CT N3 1 0.14710 307105.6 ; 7,(1986),230; LYS
CT S 1 0.18100 189953.6 ; ged from 222.0 based on dimethylS nmodes
CT SH 1 0.18100 198321.6 ; ged from 222.0 based on methanethiol nmodes
CV H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; HIS
CV NB 1 0.13940 343088.0 ; 7,(1986),230; HIS
CW H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS(epsilon,+)
CW NA 1 0.13810 357313.6 ; 7,(1986),230; HIS,TRP
H N 1 0.10100 363171.2 ; 7,(1986),230; AA
H N3 1 0.10100 363171.2 ; 7,(1986),230; LYS
HS SH 1 0.13360 229283.2 ; 7,(1986),230; CYS
S S 1 0.20380 138908.8 ; 7,(1986),230; CYX (SCHERAGA)
CT F 1 0.13800 307105.6 ; 13,(1992),963;CF4; R0=1.332 FOR CHF3
[ constrainttypes ]
; this section is implemented manually from bond & angle values
; constraints for rigid CH3 groups
MCH3 CT 2 0.166426
MCH3 S 2 0.193875
MCH3 MCH3 2 0.092163
; constraints for rigid NH3 groups
MNH3 CT 2 0.158254
MNH3 MNH3 2 0.080229
; angle-derived constraints for OH and SH groups in proteins
; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C.
C HO 2 0.195074
CA HO 2 0.195074
CT HO 2 0.194132
CT HS 2 0.235935
[ angletypes ]
; i j k func th0 cth
HW OW HW 1 104.520 836.800 ; TIP3P water
HW HW OW 1 127.740 0.000 ; (found in crystallographic water with 3 bonds)
CB C NA 1 111.300 585.760 ; NA
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 1 117.000 585.760 ;
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 ; AA general
N C O 1 122.900 669.440 ; AA general
O C O 1 126.000 669.440 ; AA COO- terminal residues
O2 C O2 1 126.000 669.440 ; AA GLU (SCH JPC 79,2379)
O C OH 1 126.000 669.440 ;
CA C CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA tyr
CA C OH 1 120.000 585.760 ; AA tyr
C CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
CA CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
CA CA CB 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
CA CA CT 1 120.000 585.760 ;
CA CA HA 1 120.000 292.880 ;
CA CA H4 1 120.000 292.880 ;
CB CA HA 1 120.000 292.880 ;
CB CA H4 1 120.000 292.880 ;
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 1 120.000 292.880 ; AA tyr
N2 CA N2 1 120.000 585.760 ; AA arg
CN CA HA 1 120.000 292.880 ; AA trp
CA CA CN 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
C CB CB 1 119.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA gua
C CB NB 1 130.000 585.760 ;
CA CB CB 1 117.300 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA ade
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 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
C* CB CN 1 108.800 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
CA CB CN 1 116.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
H5 CK N* 1 123.050 292.880 ;
H5 CK NB 1 123.050 292.880 ;
N* CK NB 1 113.900 585.760 ;
C CM CM 1 120.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA thy
C CM CT 1 119.700 585.760 ;
C CM HA 1 119.700 292.880 ;
C CM H4 1 119.700 292.880 ;
CA CM CM 1 117.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA cyt
CA CM HA 1 123.300 292.880 ;
CA CM H4 1 123.300 292.880 ;
CM CM CT 1 119.700 585.760 ;
CM CM HA 1 119.700 292.880 ;
CM CM H4 1 119.700 292.880 ;
CM CM N* 1 121.200 585.760 ;
H4 CM N* 1 119.100 292.880 ;
H5 CQ NC 1 115.450 292.880 ;
NC CQ NC 1 129.100 585.760 ;
CM CT HC 1 109.500 418.400 ; changed based on NMA nmodes
CT CT CT 1 109.500 334.720 ;
CT CT HC 1 109.500 418.400 ; changed based on NMA nmodes
CT CT H1 1 109.500 418.400 ; changed based on NMA nmodes
CT CT H2 1 109.500 418.400 ; changed based on NMA nmodes
CT CT HP 1 109.500 418.400 ; changed based on NMA nmodes
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 ; AA lys, ch3nh4+
H2 CT N* 1 109.500 418.400 ; changed based on NMA nmodes
H1 CT N* 1 109.500 418.400 ; changed based on NMA nmodes
H1 CT OH 1 109.500 418.400 ; changed based on NMA nmodes
H1 CT OS 1 109.500 418.400 ; changed based on NMA nmodes
H2 CT OS 1 109.500 418.400 ; changed based on NMA nmodes
N* CT OS 1 109.500 418.400 ;
H1 CT N 1 109.500 418.400 ; AA general changed based on NMA nmodes
C CT H1 1 109.500 418.400 ; AA general changed based on NMA nmodes
C CT HP 1 109.500 418.400 ; AA zwitterion changed based on NMA nmodes
H1 CT S 1 109.500 418.400 ; AA cys changed based on NMA nmodes
H1 CT SH 1 109.500 418.400 ; AA cyx changed based on NMA nmodes
CT CT S 1 114.700 418.400 ; AA cyx (SCHERAGA JPC 79,1428)
CT CT SH 1 108.600 418.400 ; AA cys
H2 CT H2 1 109.500 292.880 ; AA lys
H1 CT N2 1 109.500 418.400 ; AA arg changed based on NMA nmodes
HP CT N3 1 109.500 418.400 ; AA lys, ch3nh3+, changed based on NMA nmodes
CA CT CT 1 114.000 527.184 ; AA phe tyr (SCH JPC 79,2379)
C CT HC 1 109.500 418.400 ; AA gln changed based on NMA nmodes
C CT N 1 110.100 527.184 ; AA general
CT CT N2 1 111.200 669.440 ; AA arg (JCP 76, 1439)
CT CT N 1 109.700 669.440 ; AA ala, general (JACS 94, 2657)
C CT CT 1 111.100 527.184 ; AA general
CA CT HC 1 109.500 418.400 ; AA tyr changed based on NMA nmodes
CT CT N3 1 111.200 669.440 ; AA lys (JCP 76, 1439)
CC CT CT 1 113.100 527.184 ; AA his
CC CT HC 1 109.500 418.400 ; AA his changed based on NMA nmodes
C CT N3 1 111.200 669.440 ; AA amino terminal residues
C* CT CT 1 115.600 527.184 ; AA trp
C* CT HC 1 109.500 418.400 ; AA trp changed based on NMA nmodes
CT CC NA 1 120.000 585.760 ; AA his
CT CC CV 1 120.000 585.760 ; AA his
CT CC NB 1 120.000 585.760 ; AA his
CV CC NA 1 120.000 585.760 ; AA his
CW CC NA 1 120.000 585.760 ; AA his
CW CC NB 1 120.000 585.760 ; AA his
CT CC CW 1 120.000 585.760 ; AA his
H5 CR NA 1 120.000 292.880 ; AA his
H5 CR NB 1 120.000 292.880 ; AA his
NA CR NA 1 120.000 585.760 ; AA his
NA CR NB 1 120.000 585.760 ; AA his
CC CV H4 1 120.000 292.880 ; AA his
CC CV NB 1 120.000 585.760 ; AA his
H4 CV NB 1 120.000 292.880 ; AA his
CC CW H4 1 120.000 292.880 ; AA his
CC CW NA 1 120.000 585.760 ; AA his
H4 CW NA 1 120.000 292.880 ; AA his
C* CW H4 1 120.000 292.880 ; AA trp
C* CW NA 1 108.700 585.760 ; AA trp
CT C* CW 1 125.000 585.760 ; AA trp
CB C* CT 1 128.600 585.760 ; AA trp
CB C* CW 1 106.400 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
CA CN NA 1 132.800 585.760 ; AA trp
CB CN NA 1 104.400 585.760 ; AA trp
CA CN CB 1 122.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
C N CT 1 121.900 418.400 ; AA general
C N H 1 120.000 251.040 ; AA general, gln, asn,changed based on NMA nmodes
CT N H 1 118.040 251.040 ; AA general, changed based on NMA nmodes
CT N CT 1 118.000 418.400 ; AA pro (DETAR JACS 99,1232)
H N H 1 120.000 292.880 ; ade,cyt,gua,gln,asn **
C N* CM 1 121.600 585.760 ;
C N* CT 1 117.600 585.760 ;
C N* H 1 119.200 251.040 ; changed based on NMA nmodes
CB N* CK 1 105.400 585.760 ;
CB N* CT 1 125.800 585.760 ;
CB N* H 1 125.800 251.040 ; for unmethylated n.a. bases,chngd bsd NMA nmodes
CK N* CT 1 128.800 585.760 ;
CK N* H 1 128.800 251.040 ; for unmethylated n.a. bases,chngd bsd NMA nmodes
CM N* CT 1 121.200 585.760 ;
CM N* H 1 121.200 251.040 ; for unmethylated n.a. bases,chngd bsd NMA nmodes
CA N2 H 1 120.000 292.880 ;
H N2 H 1 120.000 292.880 ;
CT N2 H 1 118.400 292.880 ; AA arg
CA N2 CT 1 123.200 418.400 ; AA arg
CT N3 H 1 109.500 418.400 ; AA lys, changed based on NMA nmodes
CT N3 CT 1 109.500 418.400 ; AA pro/nt
H N3 H 1 109.500 292.880 ; AA lys, AA(end)
C NA C 1 126.400 585.760 ;
C NA CA 1 125.200 585.760 ;
C NA H 1 116.800 251.040 ; changed based on NMA nmodes
CA NA H 1 118.000 251.040 ; changed based on NMA nmodes
CC NA CR 1 120.000 585.760 ; AA his
CC NA H 1 120.000 251.040 ; AA his, changed based on NMA nmodes
CR NA CW 1 120.000 585.760 ; AA his
CR NA H 1 120.000 251.040 ; AA his, changed based on NMA nmodes
CW NA H 1 120.000 251.040 ; AA his, changed based on NMA nmodes
CN NA CW 1 111.600 585.760 ; AA trp
CN NA H 1 123.100 251.040 ; AA trp, changed based on NMA nmodes
CB NB CK 1 103.800 585.760 ;
CC NB CR 1 117.000 585.760 ; AA his
CR NB CV 1 117.000 585.760 ; AA his
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 1 113.000 292.880 ;
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 ; AA met
CT S S 1 103.700 569.024 ; AA cyx (SCHERAGA JPC 79,1428)
CT SH HS 1 96.000 359.824 ; changed from 44.0 based on methanethiol nmodes
HS SH HS 1 92.070 292.880 ; AA cys
F CT F 1 109.100 644.336 ; JCC,13,(1992),963;
F CT H1 1 109.500 292.880 ; JCC,13,(1992),963;
N C N 1 120.000 585.760 ; Added for Urea (same as N2-CA-N2) - EJS
[ dihedraltypes ]
;i j k l func phase kd pn
;impropers treated as propers in GROMACS to use correct AMBER analytical function
CB CK N* CT 4 180.00 4.18400 2 ;
CK CB N* CT 4 180.00 4.18400 2 ;
CM C N* CT 4 180.00 4.18400 2 ; dac guess, 9/94
C CM N* CT 4 180.00 4.18400 2 ; dac guess, 9/94
CT N* C CM 4 180.00 4.18400 2 ;
CM C CM CT 4 180.00 4.60240 2 ;
C CM CM CT 4 180.00 4.60240 2 ;
CT O C OH 4 180.00 43.93200 2 ;
CT CV CC NA 4 180.00 4.60240 2 ;
NA CV CC CT 4 180.00 4.60240 2 ;
CT CW CC NB 4 180.00 4.60240 2 ;
NB CW CC CT 4 180.00 4.60240 2 ;
CT CW CC NA 4 180.00 4.60240 2 ;
NA CW CC CT 4 180.00 4.60240 2 ;
CB CT C* CW 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 ; dac guess, 9/94
CM N2 CA NC 4 180.00 4.60240 2 ; dac guess, 9/94
NC CM CA N2 4 180.00 4.60240 2 ; dac guess, 9/94
CB N2 CA NC 4 180.00 4.60240 2 ; dac, 10/94
CB NC CA N2 4 180.00 4.60240 2 ; dac, 10/94
N2 NA CA NC 4 180.00 4.60240 2 ; dac, 10/94
NA NC CA N2 4 180.00 4.60240 2 ; dac, 10/94
CA CA C OH 4 180.00 4.60240 2 ;
N N C O 4 180.00 43.93200 2 ; urea
X O2 C O2 4 180.00 43.93200 2 ; JCC,7,(1986),230
X N2 CA N2 4 180.00 43.93200 2 ; JCC,7,(1986),230
X CT N CT 4 180.00 4.18400 2 ; JCC,7,(1986),230
X X C O 4 180.00 43.93200 2 ; JCC,7,(1986),230
X X N H 4 180.00 4.18400 2 ; JCC,7,(1986),230
X X N2 H 4 180.00 4.18400 2 ; JCC,7,(1986),230
X X NA H 4 180.00 4.18400 2 ; JCC,7,(1986),230
X X CA HA 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
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 ; bsd.on C6H6 nmodes
X X CA H5 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
[ dihedraltypes ]
;i j k l func C0 ... C5
CT CT OS CT 9 180.0 0.41840 2 ;
CT CT OS CT 9 0.0 1.60247 3 ;
C N CT C 9 0.0 3.55640 1 ; Kollman et al. 1997
C N CT C 9 180.0 1.25520 2 ; Kollman et al. 1997
N CT C N 9 0.0 3.55640 1 ; Kollman et al. 1997
N CT C N 9 180.0 1.25520 2 ; Kollman et al. 1997
CT CT N C 9 0.0 2.21752 1 ;
CT CT N C 9 180.0 0.62760 3 ;
CT CT N C 9 180.0 2.09200 4 ;
CT CT C N 9 0.0 0.29288 2 ;
CT CT C N 9 0.0 0.41840 4 ;
H N C O 9 0.0 8.36800 1 ; J.C.cistrans-NMA DE
H N C O 9 180.0 10.46000 2 ; JCC,7,(1986),230
CT S S CT 9 0.0 14.64400 2 ; JCC,7,(1986),230
CT S S CT 9 0.0 2.51040 3 ; JCC,7,(1986),230
OS CT CT OS 9 0.0 4.18400 2 ; pucker anal (93')
OS CT CT OS 9 0.0 0.60250 3 ; JCC,7,(1986),230
OS CT CT OH 9 0.0 4.18400 2 ; pucker anal (93')
OS CT CT OH 9 0.0 0.60250 3 ; JCC,7,(1986),230
OH CT CT OH 9 0.0 4.18400 2 ; check glicolWC? puc
OH CT CT OH 9 0.0 0.60250 3 ; JCC,7,(1986),230
OH P OS CT 9 0.0 5.02080 2 ; gg> ene.631g*/mp2
OH P OS CT 9 0.0 1.04600 3 ; JCC,7,(1986),230
OS P OS CT 9 0.0 5.02080 2 ; gg> ene.631g*/mp2
OS P OS CT 9 0.0 1.04600 3 ; JCC,7,(1986),230
OS CT N* CK 9 0.0 10.46000 1 ; sugar frag calc (PC)
OS CT N* CK 9 180.0 2.09200 2 ; sugar frag calc (PC)
OS CT N* CM 9 0.0 10.46000 1 ; sugar frag calc (PC)
OS CT N* CM 9 180.0 2.09200 2 ; sugar frag calc (PC)
X C CA X 9 180.0 15.16700 2 ; intrpol.bsd.on C6H6
X C CB X 9 180.0 12.55200 2 ; intrpol.bsd.on C6H6
X C CM X 9 180.0 9.10020 2 ; intrpol.bsd.on C6H6
X C N* X 9 180.0 6.06680 2 ; JCC,7,(1986),230
X C NA X 9 180.0 5.64840 2 ; JCC,7,(1986),230
X C NC X 9 180.0 16.73600 2 ; JCC,7,(1986),230
X C OH X 9 180.0 3.76560 2 ; JCC,7,(1986),230
X C CT X 9 0.0 0.00000 2 ; JCC,7,(1986),230
X CA CA X 9 180.0 15.16700 2 ; intrpol.bsd.on C6H6
X CA CB X 9 180.0 14.64400 2 ; intrpol.bsd.on C6H6
X CA CM X 9 180.0 10.66920 2 ; intrpol.bsd.on C6H6
X CA CT X 9 0.0 0.00000 2 ; JCC,7,(1986),230
X CA N2 X 9 180.0 10.04160 2 ; reinterpolated 93'
X CA NA X 9 180.0 6.27600 2 ; JCC,7,(1986),230
X CA NC X 9 180.0 20.08320 2 ; JCC,7,(1986),230
X CB CB X 9 180.0 22.80280 2 ; intrpol.bsd.on C6H6
X CB N* X 9 180.0 6.90360 2 ; JCC,7,(1986),230
X CB NB X 9 180.0 10.66920 2 ; JCC,7,(1986),230
X CB NC X 9 180.0 17.36360 2 ; JCC,7,(1986),230
X CK N* X 9 180.0 7.11280 2 ; JCC,7,(1986),230
X CK NB X 9 180.0 41.84000 2 ; JCC,7,(1986),230
X CM CM X 9 180.0 27.82360 2 ; intrpol.bsd.on C6H6
X CM CT X 9 0.0 0.00000 3 ; JCC,7,(1986),230
X CM N* X 9 180.0 7.74040 2 ; JCC,7,(1986),230
X CQ NC X 9 180.0 28.45120 2 ; JCC,7,(1986),230
X CT CT X 9 0.0 0.65084 3 ; JCC,7,(1986),230
X CT N X 9 0.0 0.00000 2 ; JCC,7,(1986),230
X CT N* X 9 0.0 0.00000 2 ; JCC,7,(1986),230
X CT N2 X 9 0.0 0.00000 3 ; JCC,7,(1986),230
X CT OH X 9 0.0 0.69733 3 ; JCC,7,(1986),230
X CT OS X 9 0.0 1.60387 3 ; JCC,7,(1986),230
X OH P X 9 0.0 1.04600 3 ; JCC,7,(1986),230
X OS P X 9 0.0 1.04600 3 ; JCC,7,(1986),230
X C N X 9 180.0 10.46000 2 ; AA|check Wendy?&NMA
X CT N3 X 9 0.0 0.65084 3 ; JCC,7,(1986),230
X CT S X 9 0.0 1.39467 3 ; JCC,7,(1986),230
X CT SH X 9 0.0 1.04600 3 ; JCC,7,(1986),230
X C* CB X 9 180.0 7.00820 2 ; intrpol.bsd.onC6H6aa
X C* CT X 9 0.0 0.00000 2 ; JCC,7,(1986),230
X C* CW X 9 180.0 27.30060 2 ; intrpol.bsd.on C6H6
X CA CN X 9 180.0 15.16700 2 ; reinterpolated 93'
X CB CN X 9 180.0 12.55200 2 ; reinterpolated 93'
X CC CT X 9 0.0 0.00000 2 ; JCC,7,(1986),230
X CC CV X 9 180.0 21.54760 2 ; intrpol.bsd.on C6H6
X CC CW X 9 180.0 22.48900 2 ; intrpol.bsd.on C6H6
X CC NA X 9 180.0 5.85760 2 ; JCC,7,(1986),230
X CC NB X 9 180.0 10.04160 2 ; JCC,7,(1986),230
X CN NA X 9 180.0 6.38060 2 ; reinterpolated 93'
X CR NA X 9 180.0 9.72780 2 ; JCC,7,(1986),230
X CR NB X 9 180.0 20.92000 2 ; JCC,7,(1986),230
X CV NB X 9 180.0 10.04160 2 ; JCC,7,(1986),230
X CW NA X 9 180.0 6.27600 2 ; JCC,7,(1986),230
|