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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581
|
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
997 997 '"1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PR' non-polymer 81 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_997
#
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
997 O29 O O 0.000 0.000 0.000 0.000
997 C24 C C 0.000 -0.521 0.937 -0.566
997 C28 C CH1 0.000 0.327 1.928 -1.320
997 HAA H H 0.000 0.190 2.930 -0.889
997 C31 C CH3 0.000 -0.094 1.944 -2.791
997 HB3 H H 0.000 -1.113 2.223 -2.865
997 HB2 H H 0.000 0.501 2.641 -3.323
997 HB1 H H 0.000 0.038 0.979 -3.207
997 N30 N NH1 0.000 1.740 1.541 -1.219
997 H30 H H 0.000 2.100 0.612 -1.054
997 CNM C CH3 0.000 2.528 2.766 -1.404
997 HM3 H H 0.000 2.277 3.470 -0.652
997 HM2 H H 0.000 3.562 2.539 -1.340
997 HM1 H H 0.000 2.321 3.183 -2.357
997 N22 N NH1 0.000 -1.859 1.092 -0.521
997 HN22 H H 0.000 -2.293 1.873 -0.992
997 C20 C CH1 0.000 -2.684 0.128 0.212
997 HTA H H 0.000 -2.248 -0.876 0.115
997 C23 C CT 0.000 -2.736 0.521 1.690
997 C27 C CH3 0.000 -1.331 0.434 2.291
997 HT33 H H 0.000 -1.365 0.705 3.314
997 HT32 H H 0.000 -0.968 -0.558 2.202
997 HT31 H H 0.000 -0.683 1.093 1.773
997 C26 C CH3 0.000 -3.671 -0.431 2.439
997 HT23 H H 0.000 -3.737 -0.138 3.454
997 HT22 H H 0.000 -4.635 -0.399 2.000
997 HT21 H H 0.000 -3.291 -1.419 2.382
997 C25 C CH3 0.000 -3.257 1.954 1.819
997 HT13 H H 0.000 -3.293 2.227 2.842
997 HT12 H H 0.000 -2.610 2.614 1.302
997 HT11 H H 0.000 -4.229 2.016 1.403
997 C17 C C 0.000 -4.080 0.126 -0.356
997 O21 O O 0.000 -4.561 1.154 -0.785
997 N15 N N 0.000 -4.793 -1.017 -0.388
997 C18 C CH2 0.000 -4.294 -2.352 -0.012
997 HR1 H H 0.000 -4.382 -2.529 1.062
997 HR2 H H 0.000 -3.255 -2.497 -0.319
997 C19 C CH1 0.000 -5.202 -3.346 -0.777
997 HQ1 H H 0.000 -4.873 -3.456 -1.820
997 OQ2 O O2 0.000 -5.246 -4.613 -0.118
997 C C CR6 0.000 -4.161 -5.313 -0.541
997 C22 C CR16 0.000 -3.985 -6.630 -0.143
997 HD2 H H 0.000 -4.710 -7.100 0.510
997 C21 C CR16 0.000 -2.885 -7.342 -0.580
997 HE2 H H 0.000 -2.753 -8.373 -0.277
997 C15 C CR16 0.000 -1.953 -6.740 -1.405
997 HZ H H 0.000 -1.089 -7.298 -1.743
997 C14 C CR16 0.000 -2.123 -5.425 -1.798
997 HE1 H H 0.000 -1.391 -4.954 -2.443
997 C5 C CR16 0.000 -3.225 -4.710 -1.368
997 HD1 H H 0.000 -3.357 -3.681 -1.677
997 C16 C CH2 0.000 -6.578 -2.631 -0.701
997 HP1 H H 0.000 -7.095 -2.816 0.243
997 HP2 H H 0.000 -7.234 -2.896 -1.533
997 C13 C CH1 0.000 -6.199 -1.138 -0.798
997 HPA H H 0.000 -6.317 -0.791 -1.834
997 C10 C C 0.000 -7.082 -0.326 0.116
997 O14 O O 0.000 -6.592 0.309 1.026
997 N5 N NH1 0.000 -8.415 -0.306 -0.078
997 HN5 H H 0.000 -8.824 -0.836 -0.834
997 C2 C CH1 0.000 -9.273 0.483 0.810
997 H43 H H 0.000 -8.860 0.459 1.829
997 C6 C CH2 0.000 -10.676 -0.119 0.821
997 HS1 H H 0.000 -10.663 -1.088 1.323
997 HS2 H H 0.000 -11.036 -0.246 -0.203
997 C11 C CH2 0.000 -11.607 0.838 1.576
997 HV1 H H 0.000 -11.162 1.111 2.535
997 HV2 H H 0.000 -12.573 0.359 1.748
997 C7 C CH2 0.000 -11.802 2.091 0.727
997 HW1 H H 0.000 -12.335 2.839 1.318
997 HW2 H H 0.000 -12.395 1.833 -0.153
997 C3 C CR6 0.000 -10.472 2.649 0.291
997 C1 C CR6 0.000 -9.313 1.908 0.325
997 C8 C CR16 0.000 -10.436 3.963 -0.159
997 H36 H H 0.000 -11.348 4.547 -0.183
997 C12 C CR16 0.000 -9.250 4.529 -0.576
997 H33 H H 0.000 -9.231 5.554 -0.925
997 C9 C CR16 0.000 -8.085 3.785 -0.545
997 H34 H H 0.000 -7.151 4.223 -0.873
997 C4 C CR16 0.000 -8.117 2.481 -0.096
997 H35 H H 0.000 -7.204 1.899 -0.070
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
997 O29 n/a C24 START
997 C24 O29 N22 .
997 C28 C24 N30 .
997 HAA C28 . .
997 C31 C28 HB1 .
997 HB3 C31 . .
997 HB2 C31 . .
997 HB1 C31 . .
997 N30 C28 CNM .
997 H30 N30 . .
997 CNM N30 HM1 .
997 HM3 CNM . .
997 HM2 CNM . .
997 HM1 CNM . .
997 N22 C24 C20 .
997 HN22 N22 . .
997 C20 N22 C17 .
997 HTA C20 . .
997 C23 C20 C25 .
997 C27 C23 HT31 .
997 HT33 C27 . .
997 HT32 C27 . .
997 HT31 C27 . .
997 C26 C23 HT21 .
997 HT23 C26 . .
997 HT22 C26 . .
997 HT21 C26 . .
997 C25 C23 HT11 .
997 HT13 C25 . .
997 HT12 C25 . .
997 HT11 C25 . .
997 C17 C20 N15 .
997 O21 C17 . .
997 N15 C17 C18 .
997 C18 N15 C19 .
997 HR1 C18 . .
997 HR2 C18 . .
997 C19 C18 C16 .
997 HQ1 C19 . .
997 OQ2 C19 C .
997 C OQ2 C22 .
997 C22 C C21 .
997 HD2 C22 . .
997 C21 C22 C15 .
997 HE2 C21 . .
997 C15 C21 C14 .
997 HZ C15 . .
997 C14 C15 C5 .
997 HE1 C14 . .
997 C5 C14 HD1 .
997 HD1 C5 . .
997 C16 C19 C13 .
997 HP1 C16 . .
997 HP2 C16 . .
997 C13 C16 C10 .
997 HPA C13 . .
997 C10 C13 N5 .
997 O14 C10 . .
997 N5 C10 C2 .
997 HN5 N5 . .
997 C2 N5 C6 .
997 H43 C2 . .
997 C6 C2 C11 .
997 HS1 C6 . .
997 HS2 C6 . .
997 C11 C6 C7 .
997 HV1 C11 . .
997 HV2 C11 . .
997 C7 C11 C3 .
997 HW1 C7 . .
997 HW2 C7 . .
997 C3 C7 C8 .
997 C1 C3 . .
997 C8 C3 C12 .
997 H36 C8 . .
997 C12 C8 C9 .
997 H33 C12 . .
997 C9 C12 C4 .
997 H34 C9 . .
997 C4 C9 H35 .
997 H35 C4 . END
997 C1 C2 . ADD
997 C1 C4 . ADD
997 C13 N15 . ADD
997 C C5 . 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
997 C1 C2 single 1.480 0.020
997 C1 C3 double 1.487 0.020
997 C1 C4 single 1.390 0.020
997 C2 N5 single 1.450 0.020
997 C6 C2 single 1.524 0.020
997 H43 C2 single 1.099 0.020
997 C3 C7 single 1.511 0.020
997 C8 C3 single 1.390 0.020
997 C4 C9 double 1.390 0.020
997 H35 C4 single 1.083 0.020
997 N5 C10 single 1.330 0.020
997 HN5 N5 single 1.010 0.020
997 C11 C6 single 1.524 0.020
997 HS1 C6 single 1.092 0.020
997 HS2 C6 single 1.092 0.020
997 C7 C11 single 1.524 0.020
997 HW1 C7 single 1.092 0.020
997 HW2 C7 single 1.092 0.020
997 C12 C8 double 1.390 0.020
997 H36 C8 single 1.083 0.020
997 C9 C12 single 1.390 0.020
997 H34 C9 single 1.083 0.020
997 C10 C13 single 1.500 0.020
997 O14 C10 double 1.220 0.020
997 HV1 C11 single 1.092 0.020
997 HV2 C11 single 1.092 0.020
997 H33 C12 single 1.083 0.020
997 C13 N15 single 1.455 0.020
997 C13 C16 single 1.524 0.020
997 HPA C13 single 1.099 0.020
997 N15 C17 single 1.330 0.020
997 C18 N15 single 1.455 0.020
997 C16 C19 single 1.524 0.020
997 HP1 C16 single 1.092 0.020
997 HP2 C16 single 1.092 0.020
997 C17 C20 single 1.500 0.020
997 O21 C17 double 1.220 0.020
997 C19 C18 single 1.524 0.020
997 HR1 C18 single 1.092 0.020
997 HR2 C18 single 1.092 0.020
997 OQ2 C19 single 1.426 0.020
997 HQ1 C19 single 1.099 0.020
997 C20 N22 single 1.450 0.020
997 C23 C20 single 1.524 0.020
997 HTA C20 single 1.099 0.020
997 N22 C24 single 1.330 0.020
997 HN22 N22 single 1.010 0.020
997 C25 C23 single 1.524 0.020
997 C26 C23 single 1.524 0.020
997 C27 C23 single 1.524 0.020
997 C28 C24 single 1.500 0.020
997 C24 O29 double 1.220 0.020
997 HT11 C25 single 1.059 0.020
997 HT12 C25 single 1.059 0.020
997 HT13 C25 single 1.059 0.020
997 HT21 C26 single 1.059 0.020
997 HT22 C26 single 1.059 0.020
997 HT23 C26 single 1.059 0.020
997 HT31 C27 single 1.059 0.020
997 HT32 C27 single 1.059 0.020
997 HT33 C27 single 1.059 0.020
997 N30 C28 single 1.450 0.020
997 C31 C28 single 1.524 0.020
997 HAA C28 single 1.099 0.020
997 CNM N30 single 1.450 0.020
997 H30 N30 single 1.010 0.020
997 HB1 C31 single 1.059 0.020
997 HB2 C31 single 1.059 0.020
997 HB3 C31 single 1.059 0.020
997 HM1 CNM single 1.059 0.020
997 HM2 CNM single 1.059 0.020
997 HM3 CNM single 1.059 0.020
997 C OQ2 single 1.370 0.020
997 C C5 double 1.390 0.020
997 C22 C single 1.390 0.020
997 C5 C14 single 1.390 0.020
997 HD1 C5 single 1.083 0.020
997 C14 C15 double 1.390 0.020
997 HE1 C14 single 1.083 0.020
997 C15 C21 single 1.390 0.020
997 HZ C15 single 1.083 0.020
997 C21 C22 double 1.390 0.020
997 HE2 C21 single 1.083 0.020
997 HD2 C22 single 1.083 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
997 O29 C24 C28 120.500 3.000
997 O29 C24 N22 123.000 3.000
997 C28 C24 N22 116.500 3.000
997 C24 C28 HAA 108.810 3.000
997 C24 C28 C31 109.470 3.000
997 C24 C28 N30 111.600 3.000
997 HAA C28 C31 108.340 3.000
997 HAA C28 N30 108.550 3.000
997 C31 C28 N30 110.000 3.000
997 C28 C31 HB3 109.470 3.000
997 C28 C31 HB2 109.470 3.000
997 C28 C31 HB1 109.470 3.000
997 HB3 C31 HB2 109.470 3.000
997 HB3 C31 HB1 109.470 3.000
997 HB2 C31 HB1 109.470 3.000
997 C28 N30 H30 118.500 3.000
997 C28 N30 CNM 120.000 3.000
997 H30 N30 CNM 118.500 3.000
997 N30 CNM HM3 109.470 3.000
997 N30 CNM HM2 109.470 3.000
997 N30 CNM HM1 109.470 3.000
997 HM3 CNM HM2 109.470 3.000
997 HM3 CNM HM1 109.470 3.000
997 HM2 CNM HM1 109.470 3.000
997 C24 N22 HN22 120.000 3.000
997 C24 N22 C20 121.500 3.000
997 HN22 N22 C20 118.500 3.000
997 N22 C20 HTA 108.550 3.000
997 N22 C20 C23 110.000 3.000
997 N22 C20 C17 111.600 3.000
997 HTA C20 C23 108.340 3.000
997 HTA C20 C17 108.810 3.000
997 C23 C20 C17 109.470 3.000
997 C20 C23 C27 111.000 3.000
997 C20 C23 C26 111.000 3.000
997 C20 C23 C25 111.000 3.000
997 C27 C23 C26 111.000 3.000
997 C27 C23 C25 111.000 3.000
997 C26 C23 C25 111.000 3.000
997 C23 C27 HT33 109.470 3.000
997 C23 C27 HT32 109.470 3.000
997 C23 C27 HT31 109.470 3.000
997 HT33 C27 HT32 109.470 3.000
997 HT33 C27 HT31 109.470 3.000
997 HT32 C27 HT31 109.470 3.000
997 C23 C26 HT23 109.470 3.000
997 C23 C26 HT22 109.470 3.000
997 C23 C26 HT21 109.470 3.000
997 HT23 C26 HT22 109.470 3.000
997 HT23 C26 HT21 109.470 3.000
997 HT22 C26 HT21 109.470 3.000
997 C23 C25 HT13 109.470 3.000
997 C23 C25 HT12 109.470 3.000
997 C23 C25 HT11 109.470 3.000
997 HT13 C25 HT12 109.470 3.000
997 HT13 C25 HT11 109.470 3.000
997 HT12 C25 HT11 109.470 3.000
997 C20 C17 O21 120.500 3.000
997 C20 C17 N15 116.500 3.000
997 O21 C17 N15 123.000 3.000
997 C17 N15 C18 127.000 3.000
997 C17 N15 C13 121.000 3.000
997 C18 N15 C13 112.000 3.000
997 N15 C18 HR1 109.470 3.000
997 N15 C18 HR2 109.470 3.000
997 N15 C18 C19 105.000 3.000
997 HR1 C18 HR2 107.900 3.000
997 HR1 C18 C19 109.470 3.000
997 HR2 C18 C19 109.470 3.000
997 C18 C19 HQ1 108.340 3.000
997 C18 C19 OQ2 109.470 3.000
997 C18 C19 C16 109.470 3.000
997 HQ1 C19 OQ2 109.470 3.000
997 HQ1 C19 C16 108.340 3.000
997 OQ2 C19 C16 109.470 3.000
997 C19 OQ2 C 120.000 3.000
997 OQ2 C C22 120.000 3.000
997 OQ2 C C5 120.000 3.000
997 C22 C C5 120.000 3.000
997 C C22 HD2 120.000 3.000
997 C C22 C21 120.000 3.000
997 HD2 C22 C21 120.000 3.000
997 C22 C21 HE2 120.000 3.000
997 C22 C21 C15 120.000 3.000
997 HE2 C21 C15 120.000 3.000
997 C21 C15 HZ 120.000 3.000
997 C21 C15 C14 120.000 3.000
997 HZ C15 C14 120.000 3.000
997 C15 C14 HE1 120.000 3.000
997 C15 C14 C5 120.000 3.000
997 HE1 C14 C5 120.000 3.000
997 C14 C5 HD1 120.000 3.000
997 C14 C5 C 120.000 3.000
997 HD1 C5 C 120.000 3.000
997 C19 C16 HP1 109.470 3.000
997 C19 C16 HP2 109.470 3.000
997 C19 C16 C13 111.000 3.000
997 HP1 C16 HP2 107.900 3.000
997 HP1 C16 C13 109.470 3.000
997 HP2 C16 C13 109.470 3.000
997 C16 C13 HPA 108.340 3.000
997 C16 C13 C10 109.470 3.000
997 C16 C13 N15 105.000 3.000
997 HPA C13 C10 108.810 3.000
997 HPA C13 N15 109.470 3.000
997 C10 C13 N15 111.600 3.000
997 C13 C10 O14 120.500 3.000
997 C13 C10 N5 116.500 3.000
997 O14 C10 N5 123.000 3.000
997 C10 N5 HN5 120.000 3.000
997 C10 N5 C2 121.500 3.000
997 HN5 N5 C2 118.500 3.000
997 N5 C2 H43 108.550 3.000
997 N5 C2 C6 110.000 3.000
997 N5 C2 C1 109.470 3.000
997 H43 C2 C6 108.340 3.000
997 H43 C2 C1 109.470 3.000
997 C6 C2 C1 109.470 3.000
997 C2 C6 HS1 109.470 3.000
997 C2 C6 HS2 109.470 3.000
997 C2 C6 C11 111.000 3.000
997 HS1 C6 HS2 107.900 3.000
997 HS1 C6 C11 109.470 3.000
997 HS2 C6 C11 109.470 3.000
997 C6 C11 HV1 109.470 3.000
997 C6 C11 HV2 109.470 3.000
997 C6 C11 C7 111.000 3.000
997 HV1 C11 HV2 107.900 3.000
997 HV1 C11 C7 109.470 3.000
997 HV2 C11 C7 109.470 3.000
997 C11 C7 HW1 109.470 3.000
997 C11 C7 HW2 109.470 3.000
997 C11 C7 C3 109.470 3.000
997 HW1 C7 HW2 107.900 3.000
997 HW1 C7 C3 109.470 3.000
997 HW2 C7 C3 109.470 3.000
997 C7 C3 C1 120.000 3.000
997 C7 C3 C8 120.000 3.000
997 C1 C3 C8 120.000 3.000
997 C3 C1 C2 120.000 3.000
997 C3 C1 C4 120.000 3.000
997 C2 C1 C4 120.000 3.000
997 C3 C8 H36 120.000 3.000
997 C3 C8 C12 120.000 3.000
997 H36 C8 C12 120.000 3.000
997 C8 C12 H33 120.000 3.000
997 C8 C12 C9 120.000 3.000
997 H33 C12 C9 120.000 3.000
997 C12 C9 H34 120.000 3.000
997 C12 C9 C4 120.000 3.000
997 H34 C9 C4 120.000 3.000
997 C9 C4 H35 120.000 3.000
997 C9 C4 C1 120.000 3.000
997 H35 C4 C1 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
997 var_1 O29 C24 C28 N30 0.009 20.000 3
997 var_2 C24 C28 C31 HB1 -60.013 20.000 3
997 var_3 C24 C28 N30 CNM -154.985 20.000 3
997 var_4 C28 N30 CNM HM1 -60.014 20.000 1
997 CONST_1 O29 C24 N22 C20 0.000 0.000 0
997 var_5 C24 N22 C20 C17 -154.992 20.000 3
997 var_6 N22 C20 C23 C25 56.307 20.000 1
997 var_7 C20 C23 C27 HT31 60.025 20.000 1
997 var_8 C20 C23 C26 HT21 62.184 20.000 1
997 var_9 C20 C23 C25 HT11 59.979 20.000 1
997 var_10 N22 C20 C17 N15 146.043 20.000 3
997 CONST_2 C20 C17 N15 C18 0.000 0.000 0
997 var_11 C17 N15 C18 C19 -150.000 20.000 1
997 var_12 N15 C18 C19 C16 -30.000 20.000 3
997 var_13 C18 C19 OQ2 C -84.355 20.000 1
997 var_14 C19 OQ2 C C22 -175.310 20.000 1
997 CONST_3 OQ2 C C5 C14 180.000 0.000 0
997 CONST_4 OQ2 C C22 C21 180.000 0.000 0
997 CONST_5 C C22 C21 C15 0.000 0.000 0
997 CONST_6 C22 C21 C15 C14 0.000 0.000 0
997 CONST_7 C21 C15 C14 C5 0.000 0.000 0
997 CONST_8 C15 C14 C5 C 0.000 0.000 0
997 var_15 C18 C19 C16 C13 30.000 20.000 3
997 var_16 C19 C16 C13 C10 -150.000 20.000 3
997 var_17 C16 C13 N15 C17 180.000 20.000 3
997 var_18 C16 C13 C10 N5 -61.441 20.000 3
997 CONST_9 C13 C10 N5 C2 180.000 0.000 0
997 var_19 C10 N5 C2 C6 -154.485 20.000 3
997 var_20 N5 C2 C6 C11 180.000 20.000 3
997 var_21 C2 C6 C11 C7 60.000 20.000 3
997 var_22 C6 C11 C7 C3 -60.000 20.000 3
997 var_23 C11 C7 C3 C8 -150.000 20.000 2
997 CONST_10 C7 C3 C1 C2 0.000 0.000 0
997 var_24 C3 C1 C2 N5 150.000 20.000 1
997 CONST_11 C3 C1 C4 C9 0.000 0.000 0
997 CONST_12 C7 C3 C8 C12 180.000 0.000 0
997 CONST_13 C3 C8 C12 C9 0.000 0.000 0
997 CONST_14 C8 C12 C9 C4 0.000 0.000 0
997 CONST_15 C12 C9 C4 C1 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
997 chir_01 C2 C1 N5 C6 positiv
997 chir_02 C13 C10 N15 C16 negativ
997 chir_03 C19 C16 C18 OQ2 negativ
997 chir_04 C20 C17 N22 C23 negativ
997 chir_05 C23 C20 C25 C26 negativ
997 chir_06 C28 C24 N30 C31 negativ
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
997 plan-1 C1 0.020
997 plan-1 C2 0.020
997 plan-1 C3 0.020
997 plan-1 C4 0.020
997 plan-1 C8 0.020
997 plan-1 C9 0.020
997 plan-1 C12 0.020
997 plan-1 C7 0.020
997 plan-1 H35 0.020
997 plan-1 H36 0.020
997 plan-1 H34 0.020
997 plan-1 H33 0.020
997 plan-2 N5 0.020
997 plan-2 C2 0.020
997 plan-2 C10 0.020
997 plan-2 HN5 0.020
997 plan-3 C10 0.020
997 plan-3 N5 0.020
997 plan-3 C13 0.020
997 plan-3 O14 0.020
997 plan-3 HN5 0.020
997 plan-4 N15 0.020
997 plan-4 C13 0.020
997 plan-4 C17 0.020
997 plan-4 C18 0.020
997 plan-5 C17 0.020
997 plan-5 N15 0.020
997 plan-5 C20 0.020
997 plan-5 O21 0.020
997 plan-6 N22 0.020
997 plan-6 C20 0.020
997 plan-6 C24 0.020
997 plan-6 HN22 0.020
997 plan-7 C24 0.020
997 plan-7 N22 0.020
997 plan-7 C28 0.020
997 plan-7 O29 0.020
997 plan-7 HN22 0.020
997 plan-8 N30 0.020
997 plan-8 C28 0.020
997 plan-8 CNM 0.020
997 plan-8 H30 0.020
997 plan-9 C 0.020
997 plan-9 OQ2 0.020
997 plan-9 C5 0.020
997 plan-9 C22 0.020
997 plan-9 C14 0.020
997 plan-9 C15 0.020
997 plan-9 C21 0.020
997 plan-9 HD1 0.020
997 plan-9 HE1 0.020
997 plan-9 HZ 0.020
997 plan-9 HE2 0.020
997 plan-9 HD2 0.020
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