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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555
|
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
ARK ARK '"N-({(1S)-5-[4-({2-[2-({2,4-BIS[HYDR' non-polymer 79 46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ARK
#
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
ARK OAF O O 0.000 0.000 0.000 0.000
ARK NBT N N 1.000 0.464 1.098 -0.250
ARK OAK O OH1 0.000 1.610 1.362 0.068
ARK HAK H H 0.000 1.969 0.588 0.496
ARK CBO C CR6 0.000 -0.285 2.015 -0.878
ARK CAN C CR16 0.000 -0.107 3.378 -0.605
ARK HAN H H 0.000 0.639 3.698 0.111
ARK CBM C CR6 0.000 -0.904 4.322 -1.266
ARK NBS N N 1.000 -0.746 5.629 -1.010
ARK OAE O O 0.000 0.090 5.995 -0.203
ARK OAJ O OH1 0.000 -1.438 6.450 -1.585
ARK HAJ H H 0.000 -1.175 7.311 -1.269
ARK CAL C CR16 0.000 -1.873 3.898 -2.202
ARK HAL H H 0.000 -2.486 4.631 -2.710
ARK CAM C CR16 0.000 -2.042 2.575 -2.471
ARK HAM H H 0.000 -2.788 2.264 -3.191
ARK CBN C CR6 0.000 -1.261 1.615 -1.826
ARK NBC N NH1 0.000 -1.442 0.282 -2.106
ARK HBC H H 0.000 -0.816 -0.406 -1.711
ARK CAR C CH2 0.000 -2.541 -0.142 -2.976
ARK HAR1 H H 0.000 -2.426 0.322 -3.959
ARK HAR2 H H 0.000 -3.492 0.168 -2.538
ARK CAS C CH2 0.000 -2.517 -1.664 -3.123
ARK HAS1 H H 0.000 -1.534 -1.980 -3.479
ARK HAS2 H H 0.000 -3.279 -1.972 -3.843
ARK OBF O O2 0.000 -2.784 -2.270 -1.856
ARK CAT C CH2 0.000 -2.785 -3.698 -1.883
ARK HAT1 H H 0.000 -1.808 -4.056 -2.213
ARK HAT2 H H 0.000 -3.553 -4.048 -2.576
ARK CAU C CH2 0.000 -3.080 -4.234 -0.480
ARK HAU1 H H 0.000 -2.363 -3.814 0.228
ARK HAU2 H H 0.000 -2.992 -5.323 -0.482
ARK OBG O O2 0.000 -4.405 -3.862 -0.097
ARK CAZ C CH2 0.000 -4.783 -4.316 1.204
ARK HAZ1 H H 0.000 -4.102 -3.896 1.948
ARK HAZ2 H H 0.000 -4.730 -5.406 1.239
ARK CBL C CR5 0.000 -6.192 -3.869 1.502
ARK CAO C CR15 0.000 -7.002 -3.151 0.691
ARK HAO H H 0.000 -6.769 -2.781 -0.300
ARK NBA N NRD5 0.000 -6.885 -4.103 2.623
ARK NBB N NRD5 0.000 -8.049 -3.565 2.511
ARK NBR N NR5 0.000 -8.163 -2.986 1.367
ARK CAY C CH2 0.000 -9.344 -2.267 0.884
ARK HAY1 H H 0.000 -9.181 -1.954 -0.150
ARK HAY2 H H 0.000 -9.514 -1.387 1.507
ARK CAQ C CH2 0.000 -10.565 -3.188 0.953
ARK HAQ1 H H 0.000 -10.726 -3.500 1.987
ARK HAQ2 H H 0.000 -10.392 -4.068 0.331
ARK CAP C CH2 0.000 -11.798 -2.437 0.447
ARK HAP1 H H 0.000 -11.635 -2.125 -0.586
ARK HAP2 H H 0.000 -11.968 -1.557 1.070
ARK CB C CH2 0.000 -13.019 -3.357 0.517
ARK HB1C H H 0.000 -13.180 -3.669 1.551
ARK HB2C H H 0.000 -12.846 -4.237 -0.105
ARK CA C CH1 0.000 -14.253 -2.607 0.011
ARK HA H H 0.000 -14.056 -2.215 -0.997
ARK C C C 0.000 -15.429 -3.548 -0.037
ARK O O OC -0.500 -16.451 -3.306 0.642
ARK OXT O OC -0.500 -15.383 -4.571 -0.755
ARK N N NH1 0.000 -14.553 -1.495 0.917
ARK H H H 0.000 -14.252 -1.534 1.880
ARK CBK C C 0.000 -15.230 -0.420 0.465
ARK OAD O O 0.000 -15.590 -0.374 -0.695
ARK NBE N NH1 0.000 -15.506 0.602 1.299
ARK HBE H H 0.000 -15.207 0.562 2.262
ARK CBQ C CH1 0.000 -16.241 1.770 0.807
ARK HBQ H H 0.000 -16.983 1.449 0.062
ARK CBJ C C 0.000 -15.278 2.738 0.171
ARK OAC O OC -0.500 -14.057 2.470 0.131
ARK OAI O OC -0.500 -15.700 3.810 -0.318
ARK CAX C CH2 0.000 -16.954 2.453 1.975
ARK HAX1 H H 0.000 -17.428 3.372 1.625
ARK HAX2 H H 0.000 -16.228 2.693 2.755
ARK CAV C CH2 0.000 -18.020 1.512 2.542
ARK HAV1 H H 0.000 -17.545 0.593 2.891
ARK HAV2 H H 0.000 -18.745 1.272 1.761
ARK CBH C C 0.000 -18.723 2.185 3.694
ARK OAA O OC -0.500 -19.637 1.587 4.304
ARK OAG O OC -0.500 -18.392 3.341 4.038
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
ARK OAF n/a NBT START
ARK NBT OAF CBO .
ARK OAK NBT HAK .
ARK HAK OAK . .
ARK CBO NBT CBN .
ARK CAN CBO CBM .
ARK HAN CAN . .
ARK CBM CAN CAL .
ARK NBS CBM OAJ .
ARK OAE NBS . .
ARK OAJ NBS HAJ .
ARK HAJ OAJ . .
ARK CAL CBM CAM .
ARK HAL CAL . .
ARK CAM CAL HAM .
ARK HAM CAM . .
ARK CBN CBO NBC .
ARK NBC CBN CAR .
ARK HBC NBC . .
ARK CAR NBC CAS .
ARK HAR1 CAR . .
ARK HAR2 CAR . .
ARK CAS CAR OBF .
ARK HAS1 CAS . .
ARK HAS2 CAS . .
ARK OBF CAS CAT .
ARK CAT OBF CAU .
ARK HAT1 CAT . .
ARK HAT2 CAT . .
ARK CAU CAT OBG .
ARK HAU1 CAU . .
ARK HAU2 CAU . .
ARK OBG CAU CAZ .
ARK CAZ OBG CBL .
ARK HAZ1 CAZ . .
ARK HAZ2 CAZ . .
ARK CBL CAZ NBA .
ARK CAO CBL HAO .
ARK HAO CAO . .
ARK NBA CBL NBB .
ARK NBB NBA NBR .
ARK NBR NBB CAY .
ARK CAY NBR CAQ .
ARK HAY1 CAY . .
ARK HAY2 CAY . .
ARK CAQ CAY CAP .
ARK HAQ1 CAQ . .
ARK HAQ2 CAQ . .
ARK CAP CAQ CB .
ARK HAP1 CAP . .
ARK HAP2 CAP . .
ARK CB CAP CA .
ARK HB1C CB . .
ARK HB2C CB . .
ARK CA CB N .
ARK HA CA . .
ARK C CA OXT .
ARK O C . .
ARK OXT C . .
ARK N CA CBK .
ARK H N . .
ARK CBK N NBE .
ARK OAD CBK . .
ARK NBE CBK CBQ .
ARK HBE NBE . .
ARK CBQ NBE CAX .
ARK HBQ CBQ . .
ARK CBJ CBQ OAI .
ARK OAC CBJ . .
ARK OAI CBJ . .
ARK CAX CBQ CAV .
ARK HAX1 CAX . .
ARK HAX2 CAX . .
ARK CAV CAX CBH .
ARK HAV1 CAV . .
ARK HAV2 CAV . .
ARK CBH CAV OAG .
ARK OAA CBH . .
ARK OAG CBH . END
ARK NBR CAO . ADD
ARK CBN CAM . 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
ARK OAA CBH deloc 1.250 0.020
ARK OAG CBH deloc 1.250 0.020
ARK CBH CAV single 1.510 0.020
ARK CAV CAX single 1.524 0.020
ARK CAX CBQ single 1.524 0.020
ARK CBJ CBQ single 1.500 0.020
ARK CBQ NBE single 1.450 0.020
ARK OAI CBJ deloc 1.250 0.020
ARK OAC CBJ deloc 1.250 0.020
ARK NBE CBK single 1.330 0.020
ARK OAD CBK double 1.220 0.020
ARK CBK N single 1.330 0.020
ARK N CA single 1.450 0.020
ARK C CA single 1.500 0.020
ARK CA CB single 1.524 0.020
ARK OXT C deloc 1.250 0.020
ARK O C deloc 1.250 0.020
ARK CB CAP single 1.524 0.020
ARK CAP CAQ single 1.524 0.020
ARK CAQ CAY single 1.524 0.020
ARK CAY NBR single 1.462 0.020
ARK NBR CAO single 1.337 0.020
ARK NBR NBB single 1.402 0.020
ARK CAO CBL double 1.387 0.020
ARK NBB NBA double 1.404 0.020
ARK NBA CBL single 1.350 0.020
ARK CBL CAZ single 1.510 0.020
ARK CAZ OBG single 1.426 0.020
ARK OBG CAU single 1.426 0.020
ARK CAU CAT single 1.524 0.020
ARK CAT OBF single 1.426 0.020
ARK OBF CAS single 1.426 0.020
ARK CAS CAR single 1.524 0.020
ARK CAR NBC single 1.450 0.020
ARK NBC CBN single 1.350 0.020
ARK CBN CAM single 1.390 0.020
ARK CBN CBO double 1.487 0.020
ARK CAM CAL double 1.390 0.020
ARK CAL CBM single 1.390 0.020
ARK NBS CBM single 1.400 0.020
ARK CBM CAN double 1.390 0.020
ARK OAJ NBS single 1.392 0.020
ARK OAE NBS double 1.220 0.020
ARK CAN CBO single 1.390 0.020
ARK CBO NBT single 1.400 0.020
ARK OAK NBT single 1.392 0.020
ARK NBT OAF double 1.220 0.020
ARK HAV1 CAV single 1.092 0.020
ARK HAV2 CAV single 1.092 0.020
ARK HAX1 CAX single 1.092 0.020
ARK HAX2 CAX single 1.092 0.020
ARK HBQ CBQ single 1.099 0.020
ARK HBE NBE single 1.010 0.020
ARK H N single 1.010 0.020
ARK HA CA single 1.099 0.020
ARK HB1C CB single 1.092 0.020
ARK HB2C CB single 1.092 0.020
ARK HAP1 CAP single 1.092 0.020
ARK HAP2 CAP single 1.092 0.020
ARK HAQ1 CAQ single 1.092 0.020
ARK HAQ2 CAQ single 1.092 0.020
ARK HAY1 CAY single 1.092 0.020
ARK HAY2 CAY single 1.092 0.020
ARK HAO CAO single 1.083 0.020
ARK HAZ1 CAZ single 1.092 0.020
ARK HAZ2 CAZ single 1.092 0.020
ARK HAU1 CAU single 1.092 0.020
ARK HAU2 CAU single 1.092 0.020
ARK HAT1 CAT single 1.092 0.020
ARK HAT2 CAT single 1.092 0.020
ARK HAS1 CAS single 1.092 0.020
ARK HAS2 CAS single 1.092 0.020
ARK HAR1 CAR single 1.092 0.020
ARK HAR2 CAR single 1.092 0.020
ARK HBC NBC single 1.010 0.020
ARK HAM CAM single 1.083 0.020
ARK HAL CAL single 1.083 0.020
ARK HAN CAN single 1.083 0.020
ARK HAJ OAJ single 0.967 0.020
ARK HAK OAK single 0.967 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
ARK OAF NBT OAK 120.000 3.000
ARK OAF NBT CBO 120.000 3.000
ARK OAK NBT CBO 120.000 3.000
ARK NBT OAK HAK 109.470 3.000
ARK NBT CBO CAN 120.000 3.000
ARK NBT CBO CBN 120.000 3.000
ARK CAN CBO CBN 120.000 3.000
ARK CBO CAN HAN 120.000 3.000
ARK CBO CAN CBM 120.000 3.000
ARK HAN CAN CBM 120.000 3.000
ARK CAN CBM NBS 120.000 3.000
ARK CAN CBM CAL 120.000 3.000
ARK NBS CBM CAL 120.000 3.000
ARK CBM NBS OAE 120.000 3.000
ARK CBM NBS OAJ 120.000 3.000
ARK OAE NBS OAJ 120.000 3.000
ARK NBS OAJ HAJ 109.470 3.000
ARK CBM CAL HAL 120.000 3.000
ARK CBM CAL CAM 120.000 3.000
ARK HAL CAL CAM 120.000 3.000
ARK CAL CAM HAM 120.000 3.000
ARK CAL CAM CBN 120.000 3.000
ARK HAM CAM CBN 120.000 3.000
ARK CBO CBN NBC 120.000 3.000
ARK CBO CBN CAM 120.000 3.000
ARK NBC CBN CAM 120.000 3.000
ARK CBN NBC HBC 120.000 3.000
ARK CBN NBC CAR 120.000 3.000
ARK HBC NBC CAR 118.500 3.000
ARK NBC CAR HAR1 109.470 3.000
ARK NBC CAR HAR2 109.470 3.000
ARK NBC CAR CAS 112.000 3.000
ARK HAR1 CAR HAR2 107.900 3.000
ARK HAR1 CAR CAS 109.470 3.000
ARK HAR2 CAR CAS 109.470 3.000
ARK CAR CAS HAS1 109.470 3.000
ARK CAR CAS HAS2 109.470 3.000
ARK CAR CAS OBF 109.470 3.000
ARK HAS1 CAS HAS2 107.900 3.000
ARK HAS1 CAS OBF 109.470 3.000
ARK HAS2 CAS OBF 109.470 3.000
ARK CAS OBF CAT 111.800 3.000
ARK OBF CAT HAT1 109.470 3.000
ARK OBF CAT HAT2 109.470 3.000
ARK OBF CAT CAU 109.470 3.000
ARK HAT1 CAT HAT2 107.900 3.000
ARK HAT1 CAT CAU 109.470 3.000
ARK HAT2 CAT CAU 109.470 3.000
ARK CAT CAU HAU1 109.470 3.000
ARK CAT CAU HAU2 109.470 3.000
ARK CAT CAU OBG 109.470 3.000
ARK HAU1 CAU HAU2 107.900 3.000
ARK HAU1 CAU OBG 109.470 3.000
ARK HAU2 CAU OBG 109.470 3.000
ARK CAU OBG CAZ 111.800 3.000
ARK OBG CAZ HAZ1 109.470 3.000
ARK OBG CAZ HAZ2 109.470 3.000
ARK OBG CAZ CBL 109.500 3.000
ARK HAZ1 CAZ HAZ2 107.900 3.000
ARK HAZ1 CAZ CBL 109.470 3.000
ARK HAZ2 CAZ CBL 109.470 3.000
ARK CAZ CBL CAO 126.000 3.000
ARK CAZ CBL NBA 126.000 3.000
ARK CAO CBL NBA 108.000 3.000
ARK CBL CAO HAO 126.000 3.000
ARK CBL CAO NBR 108.000 3.000
ARK HAO CAO NBR 126.000 3.000
ARK CBL NBA NBB 108.000 3.000
ARK NBA NBB NBR 108.000 3.000
ARK NBB NBR CAY 108.000 3.000
ARK NBB NBR CAO 108.000 3.000
ARK CAY NBR CAO 126.000 3.000
ARK NBR CAY HAY1 109.500 3.000
ARK NBR CAY HAY2 109.500 3.000
ARK NBR CAY CAQ 109.500 3.000
ARK HAY1 CAY HAY2 107.900 3.000
ARK HAY1 CAY CAQ 109.470 3.000
ARK HAY2 CAY CAQ 109.470 3.000
ARK CAY CAQ HAQ1 109.470 3.000
ARK CAY CAQ HAQ2 109.470 3.000
ARK CAY CAQ CAP 111.000 3.000
ARK HAQ1 CAQ HAQ2 107.900 3.000
ARK HAQ1 CAQ CAP 109.470 3.000
ARK HAQ2 CAQ CAP 109.470 3.000
ARK CAQ CAP HAP1 109.470 3.000
ARK CAQ CAP HAP2 109.470 3.000
ARK CAQ CAP CB 111.000 3.000
ARK HAP1 CAP HAP2 107.900 3.000
ARK HAP1 CAP CB 109.470 3.000
ARK HAP2 CAP CB 109.470 3.000
ARK CAP CB HB1C 109.470 3.000
ARK CAP CB HB2C 109.470 3.000
ARK CAP CB CA 111.000 3.000
ARK HB1C CB HB2C 107.900 3.000
ARK HB1C CB CA 109.470 3.000
ARK HB2C CB CA 109.470 3.000
ARK CB CA HA 108.340 3.000
ARK CB CA C 109.470 3.000
ARK CB CA N 110.000 3.000
ARK HA CA C 108.810 3.000
ARK HA CA N 108.550 3.000
ARK C CA N 111.600 3.000
ARK CA C O 118.500 3.000
ARK CA C OXT 118.500 3.000
ARK O C OXT 123.000 3.000
ARK CA N H 118.500 3.000
ARK CA N CBK 121.500 3.000
ARK H N CBK 120.000 3.000
ARK N CBK OAD 123.000 3.000
ARK N CBK NBE 120.000 3.000
ARK OAD CBK NBE 123.000 3.000
ARK CBK NBE HBE 120.000 3.000
ARK CBK NBE CBQ 121.500 3.000
ARK HBE NBE CBQ 118.500 3.000
ARK NBE CBQ HBQ 108.550 3.000
ARK NBE CBQ CBJ 111.600 3.000
ARK NBE CBQ CAX 110.000 3.000
ARK HBQ CBQ CBJ 108.810 3.000
ARK HBQ CBQ CAX 108.340 3.000
ARK CBJ CBQ CAX 109.470 3.000
ARK CBQ CBJ OAC 118.500 3.000
ARK CBQ CBJ OAI 118.500 3.000
ARK OAC CBJ OAI 123.000 3.000
ARK CBQ CAX HAX1 109.470 3.000
ARK CBQ CAX HAX2 109.470 3.000
ARK CBQ CAX CAV 111.000 3.000
ARK HAX1 CAX HAX2 107.900 3.000
ARK HAX1 CAX CAV 109.470 3.000
ARK HAX2 CAX CAV 109.470 3.000
ARK CAX CAV HAV1 109.470 3.000
ARK CAX CAV HAV2 109.470 3.000
ARK CAX CAV CBH 109.470 3.000
ARK HAV1 CAV HAV2 107.900 3.000
ARK HAV1 CAV CBH 109.470 3.000
ARK HAV2 CAV CBH 109.470 3.000
ARK CAV CBH OAA 118.500 3.000
ARK CAV CBH OAG 118.500 3.000
ARK OAA CBH OAG 123.000 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
ARK var_1 OAF NBT OAK HAK -0.058 20.000 1
ARK var_2 OAF NBT CBO CBN -32.420 20.000 1
ARK CONST_1 NBT CBO CAN CBM 180.000 0.000 0
ARK CONST_2 CBO CAN CBM CAL 0.000 0.000 0
ARK var_3 CAN CBM NBS OAJ -179.990 20.000 1
ARK var_4 CBM NBS OAJ HAJ -179.972 20.000 1
ARK CONST_3 CAN CBM CAL CAM 0.000 0.000 0
ARK CONST_4 CBM CAL CAM CBN 0.000 0.000 0
ARK CONST_5 NBT CBO CBN NBC 0.000 0.000 0
ARK CONST_6 CBO CBN CAM CAL 0.000 0.000 0
ARK var_5 CBO CBN NBC CAR 173.566 20.000 1
ARK var_6 CBN NBC CAR CAS -179.993 20.000 3
ARK var_7 NBC CAR CAS OBF 65.037 20.000 3
ARK var_8 CAR CAS OBF CAT 179.991 20.000 1
ARK var_9 CAS OBF CAT CAU 179.988 20.000 1
ARK var_10 OBF CAT CAU OBG 64.971 20.000 3
ARK var_11 CAT CAU OBG CAZ -179.970 20.000 1
ARK var_12 CAU OBG CAZ CBL -179.970 20.000 1
ARK var_13 OBG CAZ CBL NBA -179.849 20.000 2
ARK CONST_7 CAZ CBL CAO NBR 180.000 0.000 0
ARK CONST_8 CAZ CBL NBA NBB 180.000 0.000 0
ARK CONST_9 CBL NBA NBB NBR 0.000 0.000 0
ARK CONST_10 NBA NBB NBR CAY 180.000 0.000 0
ARK CONST_11 NBB NBR CAO CBL 0.000 0.000 0
ARK var_14 NBB NBR CAY CAQ -55.299 20.000 1
ARK var_15 NBR CAY CAQ CAP -179.955 20.000 3
ARK var_16 CAY CAQ CAP CB -179.987 20.000 3
ARK var_17 CAQ CAP CB CA 179.988 20.000 3
ARK var_18 CAP CB CA N -65.003 20.000 3
ARK var_19 CB CA C OXT -60.021 20.000 3
ARK var_20 CB CA N CBK 155.019 20.000 3
ARK CONST_12 CA N CBK NBE 180.000 0.000 0
ARK CONST_13 N CBK NBE CBQ 180.000 0.000 0
ARK var_21 CBK NBE CBQ CAX 155.014 20.000 3
ARK var_22 NBE CBQ CBJ OAI 179.979 20.000 3
ARK var_23 NBE CBQ CAX CAV -64.978 20.000 3
ARK var_24 CBQ CAX CAV CBH 179.993 20.000 3
ARK var_25 CAX CAV CBH OAG 0.000 20.000 3
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
ARK chir_01 CBQ CAX CBJ NBE negativ
ARK chir_02 CA N C CB 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
ARK plan-1 CBH 0.020
ARK plan-1 OAA 0.020
ARK plan-1 OAG 0.020
ARK plan-1 CAV 0.020
ARK plan-2 CBJ 0.020
ARK plan-2 CBQ 0.020
ARK plan-2 OAI 0.020
ARK plan-2 OAC 0.020
ARK plan-3 NBE 0.020
ARK plan-3 CBQ 0.020
ARK plan-3 CBK 0.020
ARK plan-3 HBE 0.020
ARK plan-4 CBK 0.020
ARK plan-4 NBE 0.020
ARK plan-4 OAD 0.020
ARK plan-4 N 0.020
ARK plan-4 HBE 0.020
ARK plan-4 H 0.020
ARK plan-5 N 0.020
ARK plan-5 CBK 0.020
ARK plan-5 CA 0.020
ARK plan-5 H 0.020
ARK plan-6 C 0.020
ARK plan-6 CA 0.020
ARK plan-6 OXT 0.020
ARK plan-6 O 0.020
ARK plan-7 NBR 0.020
ARK plan-7 CAY 0.020
ARK plan-7 CAO 0.020
ARK plan-7 NBB 0.020
ARK plan-7 NBA 0.020
ARK plan-7 CBL 0.020
ARK plan-7 HAO 0.020
ARK plan-7 CAZ 0.020
ARK plan-8 NBC 0.020
ARK plan-8 CAR 0.020
ARK plan-8 CBN 0.020
ARK plan-8 HBC 0.020
ARK plan-9 CBN 0.020
ARK plan-9 NBC 0.020
ARK plan-9 CAM 0.020
ARK plan-9 CBO 0.020
ARK plan-9 CAL 0.020
ARK plan-9 CBM 0.020
ARK plan-9 CAN 0.020
ARK plan-9 HAM 0.020
ARK plan-9 HAL 0.020
ARK plan-9 NBS 0.020
ARK plan-9 HAN 0.020
ARK plan-9 NBT 0.020
ARK plan-9 HBC 0.020
ARK plan-10 NBS 0.020
ARK plan-10 CBM 0.020
ARK plan-10 OAJ 0.020
ARK plan-10 OAE 0.020
ARK plan-11 NBT 0.020
ARK plan-11 CBO 0.020
ARK plan-11 OAK 0.020
ARK plan-11 OAF 0.020
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