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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546
|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
DRD DRD '"2-[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAP' non-polymer 75 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRD
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
DRD OAI O OC -0.500 0.000 0.000 0.000
DRD CAH C C 0.000 -0.126 0.237 -1.222
DRD OAJ O OC -0.500 -1.236 0.199 -1.798
DRD CAG C CT 0.000 1.026 0.593 -2.154
DRD CAL C CH3 0.000 1.157 -0.424 -3.283
DRD HAL3 H H 0.000 2.030 -0.217 -3.846
DRD HAL2 H H 0.000 1.223 -1.399 -2.875
DRD HAL1 H H 0.000 0.308 -0.363 -3.914
DRD CAK C CH3 0.000 0.897 2.023 -2.671
DRD HAK3 H H 0.000 1.761 2.276 -3.228
DRD HAK2 H H 0.000 0.042 2.098 -3.292
DRD HAK1 H H 0.000 0.798 2.687 -1.852
DRD OAF O O2 0.000 2.201 0.518 -1.354
DRD CAS C CR6 0.000 2.061 0.802 -0.022
DRD CAN C CR56 0.000 1.759 -0.204 0.916
DRD CAM C CR15 0.000 1.536 -1.607 0.828
DRD HAM H H 0.000 1.563 -2.202 -0.076
DRD CAU C CR15 0.000 1.278 -2.071 2.097
DRD HAU H H 0.000 1.068 -3.097 2.373
DRD CAP C CR16 0.000 2.220 2.120 0.419
DRD HAP H H 0.000 2.452 2.900 -0.297
DRD CAQ C CR16 0.000 2.084 2.443 1.768
DRD HAQ H H 0.000 2.212 3.470 2.086
DRD CAR C CR16 0.000 1.783 1.462 2.717
DRD HAR H H 0.000 1.676 1.709 3.766
DRD CAO C CR56 0.000 1.628 0.147 2.261
DRD NAT N NR5 0.000 1.337 -1.004 2.944
DRD CAA C CH2 0.000 1.118 -1.094 4.382
DRD HAA1 H H 0.000 1.735 -0.326 4.852
DRD HAA2 H H 0.000 1.462 -2.080 4.701
DRD CAB C CH2 0.000 -0.341 -0.903 4.797
DRD HAB1 H H 0.000 -0.629 0.114 4.522
DRD HAB2 H H 0.000 -0.391 -1.012 5.882
DRD CAC C CH2 0.000 -1.291 -1.897 4.140
DRD HAC1 H H 0.000 -1.000 -2.916 4.402
DRD HAC2 H H 0.000 -1.260 -1.778 3.055
DRD OAD O O2 0.000 -2.613 -1.643 4.610
DRD CAE C CR6 0.000 -3.637 -1.913 3.751
DRD CBK C CR6 0.000 -4.516 -0.908 3.345
DRD CBL C CH2 0.000 -4.301 0.476 3.880
DRD HBL1 H H 0.000 -3.864 0.393 4.878
DRD HBL2 H H 0.000 -5.272 0.971 3.950
DRD CBM C CH2 0.000 -3.370 1.297 2.980
DRD HBM1 H H 0.000 -3.808 1.337 1.980
DRD HBM2 H H 0.000 -2.404 0.791 2.933
DRD CBN C CH3 0.000 -3.179 2.710 3.507
DRD HBN3 H H 0.000 -2.756 2.672 4.478
DRD HBN2 H H 0.000 -2.531 3.245 2.862
DRD HBN1 H H 0.000 -4.116 3.202 3.551
DRD CBJ C CR16 0.000 -3.798 -3.212 3.280
DRD HBJ H H 0.000 -3.116 -3.991 3.596
DRD CBI C CR16 0.000 -4.840 -3.512 2.400
DRD HBI H H 0.000 -4.960 -4.525 2.037
DRD CBE C CR66 0.000 -5.733 -2.513 1.980
DRD CBH C CR16 0.000 -6.787 -2.797 1.096
DRD HBH H H 0.000 -6.918 -3.806 0.726
DRD CBF C CR66 0.000 -5.569 -1.191 2.460
DRD CBG C CR16 0.000 -6.463 -0.193 2.040
DRD HBG H H 0.000 -6.342 0.821 2.402
DRD CBD C CR16 0.000 -7.504 -0.492 1.161
DRD HBD H H 0.000 -8.187 0.287 0.846
DRD CBC C CR6 0.000 -7.665 -1.792 0.689
DRD CBB C C 0.000 -8.751 -2.102 -0.227
DRD OBO O O 0.000 -9.856 -2.458 0.212
DRD CBA C CR6 0.000 -8.598 -2.011 -1.710
DRD CAV C CR16 0.000 -9.678 -2.324 -2.503
DRD HAV H H 0.000 -10.619 -2.629 -2.062
DRD CAZ C CR16 0.000 -7.384 -1.620 -2.223
DRD HAZ H H 0.000 -6.556 -1.382 -1.566
DRD CAW C CR16 0.000 -7.240 -1.535 -3.608
DRD HAW H H 0.000 -6.294 -1.229 -4.037
DRD CAX C CR16 0.000 -8.316 -1.844 -4.441
DRD HAX H H 0.000 -8.205 -1.779 -5.516
DRD CAY C CR16 0.000 -9.535 -2.238 -3.888
DRD HAY H H 0.000 -10.370 -2.476 -4.534
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
DRD OAI n/a CAH START
DRD CAH OAI CAG .
DRD OAJ CAH . .
DRD CAG CAH OAF .
DRD CAL CAG HAL1 .
DRD HAL3 CAL . .
DRD HAL2 CAL . .
DRD HAL1 CAL . .
DRD CAK CAG HAK1 .
DRD HAK3 CAK . .
DRD HAK2 CAK . .
DRD HAK1 CAK . .
DRD OAF CAG CAS .
DRD CAS OAF CAP .
DRD CAN CAS CAM .
DRD CAM CAN CAU .
DRD HAM CAM . .
DRD CAU CAM HAU .
DRD HAU CAU . .
DRD CAP CAS CAQ .
DRD HAP CAP . .
DRD CAQ CAP CAR .
DRD HAQ CAQ . .
DRD CAR CAQ CAO .
DRD HAR CAR . .
DRD CAO CAR NAT .
DRD NAT CAO CAA .
DRD CAA NAT CAB .
DRD HAA1 CAA . .
DRD HAA2 CAA . .
DRD CAB CAA CAC .
DRD HAB1 CAB . .
DRD HAB2 CAB . .
DRD CAC CAB OAD .
DRD HAC1 CAC . .
DRD HAC2 CAC . .
DRD OAD CAC CAE .
DRD CAE OAD CBJ .
DRD CBK CAE CBL .
DRD CBL CBK CBM .
DRD HBL1 CBL . .
DRD HBL2 CBL . .
DRD CBM CBL CBN .
DRD HBM1 CBM . .
DRD HBM2 CBM . .
DRD CBN CBM HBN1 .
DRD HBN3 CBN . .
DRD HBN2 CBN . .
DRD HBN1 CBN . .
DRD CBJ CAE CBI .
DRD HBJ CBJ . .
DRD CBI CBJ CBE .
DRD HBI CBI . .
DRD CBE CBI CBF .
DRD CBH CBE HBH .
DRD HBH CBH . .
DRD CBF CBE CBG .
DRD CBG CBF CBD .
DRD HBG CBG . .
DRD CBD CBG CBC .
DRD HBD CBD . .
DRD CBC CBD CBB .
DRD CBB CBC CBA .
DRD OBO CBB . .
DRD CBA CBB CAZ .
DRD CAV CBA HAV .
DRD HAV CAV . .
DRD CAZ CBA CAW .
DRD HAZ CAZ . .
DRD CAW CAZ CAX .
DRD HAW CAW . .
DRD CAX CAW CAY .
DRD HAX CAX . .
DRD CAY CAX HAY .
DRD HAY CAY . END
DRD CAV CAY . ADD
DRD CBC CBH . ADD
DRD CBF CBK . ADD
DRD NAT CAU . ADD
DRD CAN CAO . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
DRD CAV CAY single 1.390 0.020
DRD CAV CBA double 1.390 0.020
DRD HAV CAV single 1.083 0.020
DRD CAY CAX double 1.390 0.020
DRD HAY CAY single 1.083 0.020
DRD CAX CAW single 1.390 0.020
DRD HAX CAX single 1.083 0.020
DRD CAW CAZ double 1.390 0.020
DRD HAW CAW single 1.083 0.020
DRD CAZ CBA single 1.390 0.020
DRD HAZ CAZ single 1.083 0.020
DRD CBA CBB single 1.500 0.020
DRD CBB CBC single 1.500 0.020
DRD OBO CBB double 1.220 0.020
DRD CBC CBH double 1.390 0.020
DRD CBC CBD single 1.390 0.020
DRD CBH CBE single 1.390 0.020
DRD HBH CBH single 1.083 0.020
DRD HBD CBD single 1.083 0.020
DRD CBD CBG double 1.390 0.020
DRD HBG CBG single 1.083 0.020
DRD CBG CBF single 1.390 0.020
DRD CBF CBE double 1.490 0.020
DRD CBF CBK single 1.490 0.020
DRD CBK CAE double 1.487 0.020
DRD CBL CBK single 1.511 0.020
DRD HBL1 CBL single 1.092 0.020
DRD HBL2 CBL single 1.092 0.020
DRD CBM CBL single 1.524 0.020
DRD HBM1 CBM single 1.092 0.020
DRD HBM2 CBM single 1.092 0.020
DRD CBN CBM single 1.513 0.020
DRD HBN1 CBN single 1.059 0.020
DRD HBN2 CBN single 1.059 0.020
DRD HBN3 CBN single 1.059 0.020
DRD CBE CBI single 1.390 0.020
DRD CBI CBJ double 1.390 0.020
DRD HBI CBI single 1.083 0.020
DRD CBJ CAE single 1.390 0.020
DRD HBJ CBJ single 1.083 0.020
DRD CAE OAD single 1.370 0.020
DRD OAD CAC single 1.426 0.020
DRD CAC CAB single 1.524 0.020
DRD HAC1 CAC single 1.092 0.020
DRD HAC2 CAC single 1.092 0.020
DRD CAB CAA single 1.524 0.020
DRD HAB1 CAB single 1.092 0.020
DRD HAB2 CAB single 1.092 0.020
DRD CAA NAT single 1.462 0.020
DRD HAA1 CAA single 1.092 0.020
DRD HAA2 CAA single 1.092 0.020
DRD NAT CAO single 1.337 0.020
DRD NAT CAU single 1.337 0.020
DRD HAU CAU single 1.083 0.020
DRD CAU CAM double 1.380 0.020
DRD HAM CAM single 1.083 0.020
DRD CAM CAN single 1.440 0.020
DRD CAN CAS single 1.490 0.020
DRD CAN CAO double 1.490 0.020
DRD CAO CAR single 1.390 0.020
DRD CAR CAQ double 1.390 0.020
DRD HAR CAR single 1.083 0.020
DRD CAQ CAP single 1.390 0.020
DRD HAQ CAQ single 1.083 0.020
DRD CAP CAS double 1.390 0.020
DRD HAP CAP single 1.083 0.020
DRD CAS OAF single 1.370 0.020
DRD OAF CAG single 1.426 0.020
DRD CAG CAH single 1.507 0.020
DRD CAL CAG single 1.524 0.020
DRD CAK CAG single 1.524 0.020
DRD HAL1 CAL single 1.059 0.020
DRD HAL2 CAL single 1.059 0.020
DRD HAL3 CAL single 1.059 0.020
DRD HAK1 CAK single 1.059 0.020
DRD HAK2 CAK single 1.059 0.020
DRD HAK3 CAK single 1.059 0.020
DRD OAJ CAH deloc 1.250 0.020
DRD CAH OAI deloc 1.250 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
DRD OAI CAH OAJ 123.000 3.000
DRD OAI CAH CAG 118.500 3.000
DRD OAJ CAH CAG 118.500 3.000
DRD CAH CAG CAL 109.470 3.000
DRD CAH CAG CAK 109.470 3.000
DRD CAH CAG OAF 109.470 3.000
DRD CAL CAG CAK 111.000 3.000
DRD CAL CAG OAF 109.470 3.000
DRD CAK CAG OAF 109.470 3.000
DRD CAG CAL HAL3 109.470 3.000
DRD CAG CAL HAL2 109.470 3.000
DRD CAG CAL HAL1 109.470 3.000
DRD HAL3 CAL HAL2 109.470 3.000
DRD HAL3 CAL HAL1 109.470 3.000
DRD HAL2 CAL HAL1 109.470 3.000
DRD CAG CAK HAK3 109.470 3.000
DRD CAG CAK HAK2 109.470 3.000
DRD CAG CAK HAK1 109.470 3.000
DRD HAK3 CAK HAK2 109.470 3.000
DRD HAK3 CAK HAK1 109.470 3.000
DRD HAK2 CAK HAK1 109.470 3.000
DRD CAG OAF CAS 120.000 3.000
DRD OAF CAS CAN 120.000 3.000
DRD OAF CAS CAP 120.000 3.000
DRD CAN CAS CAP 120.000 3.000
DRD CAS CAN CAM 132.000 3.000
DRD CAS CAN CAO 120.000 3.000
DRD CAM CAN CAO 120.000 3.000
DRD CAN CAM HAM 108.000 3.000
DRD CAN CAM CAU 108.000 3.000
DRD HAM CAM CAU 126.000 3.000
DRD CAM CAU HAU 126.000 3.000
DRD CAM CAU NAT 108.000 3.000
DRD HAU CAU NAT 126.000 3.000
DRD CAS CAP HAP 120.000 3.000
DRD CAS CAP CAQ 120.000 3.000
DRD HAP CAP CAQ 120.000 3.000
DRD CAP CAQ HAQ 120.000 3.000
DRD CAP CAQ CAR 120.000 3.000
DRD HAQ CAQ CAR 120.000 3.000
DRD CAQ CAR HAR 120.000 3.000
DRD CAQ CAR CAO 120.000 3.000
DRD HAR CAR CAO 120.000 3.000
DRD CAR CAO NAT 132.000 3.000
DRD CAR CAO CAN 120.000 3.000
DRD NAT CAO CAN 108.000 3.000
DRD CAO NAT CAA 126.000 3.000
DRD CAO NAT CAU 108.000 3.000
DRD CAA NAT CAU 126.000 3.000
DRD NAT CAA HAA1 109.500 3.000
DRD NAT CAA HAA2 109.500 3.000
DRD NAT CAA CAB 109.500 3.000
DRD HAA1 CAA HAA2 107.900 3.000
DRD HAA1 CAA CAB 109.470 3.000
DRD HAA2 CAA CAB 109.470 3.000
DRD CAA CAB HAB1 109.470 3.000
DRD CAA CAB HAB2 109.470 3.000
DRD CAA CAB CAC 111.000 3.000
DRD HAB1 CAB HAB2 107.900 3.000
DRD HAB1 CAB CAC 109.470 3.000
DRD HAB2 CAB CAC 109.470 3.000
DRD CAB CAC HAC1 109.470 3.000
DRD CAB CAC HAC2 109.470 3.000
DRD CAB CAC OAD 109.470 3.000
DRD HAC1 CAC HAC2 107.900 3.000
DRD HAC1 CAC OAD 109.470 3.000
DRD HAC2 CAC OAD 109.470 3.000
DRD CAC OAD CAE 120.000 3.000
DRD OAD CAE CBK 120.000 3.000
DRD OAD CAE CBJ 120.000 3.000
DRD CBK CAE CBJ 120.000 3.000
DRD CAE CBK CBL 120.000 3.000
DRD CAE CBK CBF 120.000 3.000
DRD CBL CBK CBF 120.000 3.000
DRD CBK CBL HBL1 109.470 3.000
DRD CBK CBL HBL2 109.470 3.000
DRD CBK CBL CBM 109.470 3.000
DRD HBL1 CBL HBL2 107.900 3.000
DRD HBL1 CBL CBM 109.470 3.000
DRD HBL2 CBL CBM 109.470 3.000
DRD CBL CBM HBM1 109.470 3.000
DRD CBL CBM HBM2 109.470 3.000
DRD CBL CBM CBN 111.000 3.000
DRD HBM1 CBM HBM2 107.900 3.000
DRD HBM1 CBM CBN 109.470 3.000
DRD HBM2 CBM CBN 109.470 3.000
DRD CBM CBN HBN3 109.470 3.000
DRD CBM CBN HBN2 109.470 3.000
DRD CBM CBN HBN1 109.470 3.000
DRD HBN3 CBN HBN2 109.470 3.000
DRD HBN3 CBN HBN1 109.470 3.000
DRD HBN2 CBN HBN1 109.470 3.000
DRD CAE CBJ HBJ 120.000 3.000
DRD CAE CBJ CBI 120.000 3.000
DRD HBJ CBJ CBI 120.000 3.000
DRD CBJ CBI HBI 120.000 3.000
DRD CBJ CBI CBE 120.000 3.000
DRD HBI CBI CBE 120.000 3.000
DRD CBI CBE CBH 120.000 3.000
DRD CBI CBE CBF 120.000 3.000
DRD CBH CBE CBF 120.000 3.000
DRD CBE CBH HBH 120.000 3.000
DRD CBE CBH CBC 120.000 3.000
DRD HBH CBH CBC 120.000 3.000
DRD CBE CBF CBG 120.000 3.000
DRD CBE CBF CBK 120.000 3.000
DRD CBG CBF CBK 120.000 3.000
DRD CBF CBG HBG 120.000 3.000
DRD CBF CBG CBD 120.000 3.000
DRD HBG CBG CBD 120.000 3.000
DRD CBG CBD HBD 120.000 3.000
DRD CBG CBD CBC 120.000 3.000
DRD HBD CBD CBC 120.000 3.000
DRD CBD CBC CBB 120.000 3.000
DRD CBD CBC CBH 120.000 3.000
DRD CBB CBC CBH 120.000 3.000
DRD CBC CBB OBO 120.500 3.000
DRD CBC CBB CBA 120.000 3.000
DRD OBO CBB CBA 120.500 3.000
DRD CBB CBA CAV 120.000 3.000
DRD CBB CBA CAZ 120.000 3.000
DRD CAV CBA CAZ 120.000 3.000
DRD CBA CAV HAV 120.000 3.000
DRD CBA CAV CAY 120.000 3.000
DRD HAV CAV CAY 120.000 3.000
DRD CBA CAZ HAZ 120.000 3.000
DRD CBA CAZ CAW 120.000 3.000
DRD HAZ CAZ CAW 120.000 3.000
DRD CAZ CAW HAW 120.000 3.000
DRD CAZ CAW CAX 120.000 3.000
DRD HAW CAW CAX 120.000 3.000
DRD CAW CAX HAX 120.000 3.000
DRD CAW CAX CAY 120.000 3.000
DRD HAX CAX CAY 120.000 3.000
DRD CAX CAY HAY 120.000 3.000
DRD CAX CAY CAV 120.000 3.000
DRD HAY CAY CAV 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
DRD var_1 OAI CAH CAG OAF 2.996 20.000 1
DRD var_2 CAH CAG CAL HAL1 66.623 20.000 1
DRD var_3 CAH CAG CAK HAK1 53.910 20.000 1
DRD var_4 CAH CAG OAF CAS -30.001 20.000 1
DRD var_5 CAG OAF CAS CAP -89.960 20.000 1
DRD CONST_1 OAF CAS CAN CAM 0.000 0.000 0
DRD CONST_2 CAS CAN CAO CAR 0.000 0.000 0
DRD CONST_3 CAS CAN CAM CAU 180.000 0.000 0
DRD CONST_4 CAN CAM CAU NAT 0.000 0.000 0
DRD CONST_5 OAF CAS CAP CAQ 180.000 0.000 0
DRD CONST_6 CAS CAP CAQ CAR 0.000 0.000 0
DRD CONST_7 CAP CAQ CAR CAO 0.000 0.000 0
DRD CONST_8 CAQ CAR CAO NAT 180.000 0.000 0
DRD CONST_9 CAR CAO NAT CAA 0.000 0.000 0
DRD CONST_10 CAO NAT CAU CAM 0.000 0.000 0
DRD var_6 CAO NAT CAA CAB 89.976 20.000 1
DRD var_7 NAT CAA CAB CAC 57.516 20.000 3
DRD var_8 CAA CAB CAC OAD 179.095 20.000 3
DRD var_9 CAB CAC OAD CAE 148.961 20.000 1
DRD var_10 CAC OAD CAE CBJ 59.980 20.000 1
DRD CONST_11 OAD CAE CBK CBL 0.000 0.000 0
DRD var_11 CAE CBK CBL CBM 89.978 20.000 2
DRD var_12 CBK CBL CBM CBN 178.699 20.000 3
DRD var_13 CBL CBM CBN HBN1 -60.107 20.000 3
DRD CONST_12 OAD CAE CBJ CBI 180.000 0.000 0
DRD CONST_13 CAE CBJ CBI CBE 0.000 0.000 0
DRD CONST_14 CBJ CBI CBE CBF 0.000 0.000 0
DRD CONST_15 CBI CBE CBH CBC 180.000 0.000 0
DRD CONST_16 CBI CBE CBF CBG 180.000 0.000 0
DRD CONST_17 CBE CBF CBK CAE 0.000 0.000 0
DRD CONST_18 CBE CBF CBG CBD 0.000 0.000 0
DRD CONST_19 CBF CBG CBD CBC 0.000 0.000 0
DRD CONST_20 CBG CBD CBC CBB 180.000 0.000 0
DRD CONST_21 CBD CBC CBH CBE 0.000 0.000 0
DRD var_14 CBD CBC CBB CBA 89.998 20.000 1
DRD var_15 CBC CBB CBA CAZ 0.024 20.000 1
DRD CONST_22 CBB CBA CAV CAY 180.000 0.000 0
DRD CONST_23 CBA CAV CAY CAX 0.000 0.000 0
DRD CONST_24 CBB CBA CAZ CAW 180.000 0.000 0
DRD CONST_25 CBA CAZ CAW CAX 0.000 0.000 0
DRD CONST_26 CAZ CAW CAX CAY 0.000 0.000 0
DRD CONST_27 CAW CAX CAY CAV 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
DRD chir_01 CAG OAF CAL CAK positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
DRD plan-1 CAV 0.020
DRD plan-1 CAY 0.020
DRD plan-1 CBA 0.020
DRD plan-1 HAV 0.020
DRD plan-1 CAX 0.020
DRD plan-1 CAW 0.020
DRD plan-1 CAZ 0.020
DRD plan-1 HAY 0.020
DRD plan-1 HAX 0.020
DRD plan-1 HAW 0.020
DRD plan-1 HAZ 0.020
DRD plan-1 CBB 0.020
DRD plan-2 CBB 0.020
DRD plan-2 CBA 0.020
DRD plan-2 OBO 0.020
DRD plan-2 CBC 0.020
DRD plan-3 CBC 0.020
DRD plan-3 CBB 0.020
DRD plan-3 CBH 0.020
DRD plan-3 CBD 0.020
DRD plan-3 CBG 0.020
DRD plan-3 CBE 0.020
DRD plan-3 HBH 0.020
DRD plan-3 HBD 0.020
DRD plan-3 CBF 0.020
DRD plan-3 HBG 0.020
DRD plan-3 CBK 0.020
DRD plan-3 CBI 0.020
DRD plan-3 CBJ 0.020
DRD plan-3 CAE 0.020
DRD plan-3 CBL 0.020
DRD plan-3 HBI 0.020
DRD plan-3 HBJ 0.020
DRD plan-3 OAD 0.020
DRD plan-4 NAT 0.020
DRD plan-4 CAA 0.020
DRD plan-4 CAU 0.020
DRD plan-4 CAO 0.020
DRD plan-4 CAM 0.020
DRD plan-4 HAU 0.020
DRD plan-4 CAN 0.020
DRD plan-4 HAM 0.020
DRD plan-4 CAS 0.020
DRD plan-4 CAR 0.020
DRD plan-4 CAQ 0.020
DRD plan-4 CAP 0.020
DRD plan-4 HAR 0.020
DRD plan-4 HAQ 0.020
DRD plan-4 HAP 0.020
DRD plan-4 OAF 0.020
DRD plan-5 CAH 0.020
DRD plan-5 CAG 0.020
DRD plan-5 OAJ 0.020
DRD plan-5 OAI 0.020
# ------------------------------------------------------
|