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
|
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
9HI 9HI '"(3R,5R)-7-{3-[(4-carbamoylphenyl)su' non-polymer 80 46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_9HI
#
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
9HI O7 O OC -0.500 0.000 0.000 0.000
9HI C36 C C 0.000 -1.121 0.216 0.511
9HI O6 O OC -0.500 -1.205 0.823 1.602
9HI C35 C CH2 0.000 -2.371 -0.254 -0.186
9HI H35 H H 0.000 -2.337 -1.340 -0.300
9HI H35A H H 0.000 -2.435 0.212 -1.171
9HI C11 C CH1 0.000 -3.596 0.135 0.645
9HI H11 H H 0.000 -3.581 1.217 0.835
9HI O3 O OH1 0.000 -3.570 -0.568 1.889
9HI HO3 H H 0.000 -3.583 -1.520 1.721
9HI C10 C CH2 0.000 -4.869 -0.231 -0.122
9HI H10 H H 0.000 -4.927 -1.316 -0.233
9HI H10A H H 0.000 -4.845 0.234 -1.109
9HI C9 C CH1 0.000 -6.091 0.269 0.651
9HI H9 H H 0.000 -5.988 1.347 0.841
9HI O4 O OH1 0.000 -6.186 -0.427 1.895
9HI HO4 H H 0.000 -6.276 -1.375 1.728
9HI C8 C CH2 0.000 -7.354 0.014 -0.173
9HI H8 H H 0.000 -7.503 -1.061 -0.287
9HI H8A H H 0.000 -7.244 0.471 -1.159
9HI C7 C CH2 0.000 -8.562 0.626 0.542
9HI H7 H H 0.000 -8.449 1.712 0.582
9HI H7A H H 0.000 -8.622 0.230 1.558
9HI N1 N NR5 0.000 -9.785 0.287 -0.189
9HI C12 C CR5 0.000 -10.384 1.066 -1.136
9HI C6 C CH1 0.000 -9.896 2.415 -1.595
9HI H6 H H 0.000 -8.981 2.680 -1.048
9HI C14 C CH3 0.000 -9.598 2.365 -3.095
9HI H14B H H 0.000 -9.660 3.342 -3.502
9HI H14A H H 0.000 -8.623 1.981 -3.250
9HI H14 H H 0.000 -10.304 1.738 -3.577
9HI C13 C CH3 0.000 -10.975 3.466 -1.325
9HI H13B H H 0.000 -10.755 4.347 -1.871
9HI H13A H H 0.000 -11.918 3.091 -1.627
9HI H13 H H 0.000 -10.999 3.690 -0.290
9HI C2 C CR5 0.000 -11.482 0.433 -1.594
9HI C1 C CR5 0.000 -11.585 -0.801 -0.908
9HI C31 C CR6 0.000 -12.638 -1.827 -1.089
9HI C16 C CR16 0.000 -12.716 -2.548 -2.280
9HI H16 H H 0.000 -12.003 -2.362 -3.074
9HI C19 C CR16 0.000 -13.702 -3.498 -2.446
9HI H19 H H 0.000 -13.766 -4.055 -3.372
9HI C28 C CR6 0.000 -14.611 -3.741 -1.428
9HI F2 F F 0.000 -15.575 -4.673 -1.595
9HI C25 C CR16 0.000 -13.555 -2.075 -0.068
9HI H25 H H 0.000 -13.498 -1.518 0.859
9HI C22 C CR16 0.000 -14.535 -3.031 -0.242
9HI H22 H H 0.000 -15.246 -3.226 0.552
9HI C5 C CR5 0.000 -10.511 -0.865 -0.036
9HI C27 C CR6 0.000 -10.204 -1.973 0.889
9HI C21 C CR16 0.000 -10.026 -1.721 2.252
9HI H21 H H 0.000 -10.113 -0.711 2.633
9HI C24 C CR16 0.000 -9.740 -2.761 3.111
9HI H24 H H 0.000 -9.603 -2.566 4.168
9HI C30 C CR6 0.000 -9.627 -4.054 2.627
9HI F1 F F 0.000 -9.347 -5.068 3.473
9HI C18 C CR16 0.000 -10.089 -3.279 0.407
9HI H18 H H 0.000 -10.224 -3.481 -0.649
9HI C15 C CR16 0.000 -9.802 -4.311 1.276
9HI H15 H H 0.000 -9.714 -5.324 0.902
9HI S1 S ST 0.000 -12.590 1.033 -2.825
9HI O1 O OS 0.000 -12.905 -0.076 -3.656
9HI O2 O OS 0.000 -12.024 2.239 -3.320
9HI N2 N NH1 0.000 -13.995 1.456 -2.057
9HI HN2 H H 0.000 -14.848 0.951 -2.252
9HI C32 C CR6 0.000 -14.000 2.504 -1.144
9HI C17 C CR16 0.000 -14.549 3.733 -1.501
9HI H17 H H 0.000 -14.968 3.871 -2.491
9HI C26 C CR16 0.000 -13.460 2.323 0.125
9HI H26 H H 0.000 -13.033 1.366 0.400
9HI C23 C CR16 0.000 -13.467 3.358 1.033
9HI H23 H H 0.000 -13.047 3.216 2.021
9HI C29 C CR6 0.000 -14.019 4.592 0.677
9HI C20 C CR16 0.000 -14.560 4.771 -0.598
9HI H20 H H 0.000 -14.988 5.726 -0.876
9HI C3 C C 0.000 -14.030 5.703 1.648
9HI O5 O O 0.000 -14.510 6.776 1.338
9HI N3 N NH2 0.000 -13.508 5.528 2.878
9HI HN3A H H 0.000 -13.106 4.636 3.140
9HI HN3 H H 0.000 -13.513 6.288 3.548
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
9HI O7 n/a C36 START
9HI C36 O7 C35 .
9HI O6 C36 . .
9HI C35 C36 C11 .
9HI H35 C35 . .
9HI H35A C35 . .
9HI C11 C35 C10 .
9HI H11 C11 . .
9HI O3 C11 HO3 .
9HI HO3 O3 . .
9HI C10 C11 C9 .
9HI H10 C10 . .
9HI H10A C10 . .
9HI C9 C10 C8 .
9HI H9 C9 . .
9HI O4 C9 HO4 .
9HI HO4 O4 . .
9HI C8 C9 C7 .
9HI H8 C8 . .
9HI H8A C8 . .
9HI C7 C8 N1 .
9HI H7 C7 . .
9HI H7A C7 . .
9HI N1 C7 C12 .
9HI C12 N1 C2 .
9HI C6 C12 C13 .
9HI H6 C6 . .
9HI C14 C6 H14 .
9HI H14B C14 . .
9HI H14A C14 . .
9HI H14 C14 . .
9HI C13 C6 H13 .
9HI H13B C13 . .
9HI H13A C13 . .
9HI H13 C13 . .
9HI C2 C12 S1 .
9HI C1 C2 C5 .
9HI C31 C1 C25 .
9HI C16 C31 C19 .
9HI H16 C16 . .
9HI C19 C16 C28 .
9HI H19 C19 . .
9HI C28 C19 F2 .
9HI F2 C28 . .
9HI C25 C31 C22 .
9HI H25 C25 . .
9HI C22 C25 H22 .
9HI H22 C22 . .
9HI C5 C1 C27 .
9HI C27 C5 C18 .
9HI C21 C27 C24 .
9HI H21 C21 . .
9HI C24 C21 C30 .
9HI H24 C24 . .
9HI C30 C24 F1 .
9HI F1 C30 . .
9HI C18 C27 C15 .
9HI H18 C18 . .
9HI C15 C18 H15 .
9HI H15 C15 . .
9HI S1 C2 N2 .
9HI O1 S1 . .
9HI O2 S1 . .
9HI N2 S1 C32 .
9HI HN2 N2 . .
9HI C32 N2 C26 .
9HI C17 C32 H17 .
9HI H17 C17 . .
9HI C26 C32 C23 .
9HI H26 C26 . .
9HI C23 C26 C29 .
9HI H23 C23 . .
9HI C29 C23 C3 .
9HI C20 C29 H20 .
9HI H20 C20 . .
9HI C3 C29 N3 .
9HI O5 C3 . .
9HI N3 C3 HN3 .
9HI HN3A N3 . .
9HI HN3 N3 . END
9HI N1 C5 . ADD
9HI C15 C30 . ADD
9HI C17 C20 . ADD
9HI C22 C28 . 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
9HI N1 C7 single 1.462 0.020
9HI N1 C5 single 1.337 0.020
9HI C12 N1 single 1.337 0.020
9HI N3 C3 single 1.332 0.020
9HI HN3 N3 single 1.010 0.020
9HI HN3A N3 single 1.010 0.020
9HI C27 C5 single 1.490 0.020
9HI C5 C1 double 1.490 0.020
9HI C13 C6 single 1.524 0.020
9HI C6 C12 single 1.480 0.020
9HI C14 C6 single 1.524 0.020
9HI H6 C6 single 1.099 0.020
9HI C7 C8 single 1.524 0.020
9HI H7 C7 single 1.092 0.020
9HI H7A C7 single 1.092 0.020
9HI C8 C9 single 1.524 0.020
9HI H8 C8 single 1.092 0.020
9HI H8A C8 single 1.092 0.020
9HI C9 C10 single 1.524 0.020
9HI C10 C11 single 1.524 0.020
9HI H10 C10 single 1.092 0.020
9HI H10A C10 single 1.092 0.020
9HI H13 C13 single 1.059 0.020
9HI H13A C13 single 1.059 0.020
9HI H13B C13 single 1.059 0.020
9HI C15 C18 double 1.390 0.020
9HI C15 C30 single 1.390 0.020
9HI H15 C15 single 1.083 0.020
9HI C17 C20 double 1.390 0.020
9HI C17 C32 single 1.390 0.020
9HI H17 C17 single 1.083 0.020
9HI C20 C29 single 1.390 0.020
9HI H20 C20 single 1.083 0.020
9HI C21 C27 double 1.390 0.020
9HI C24 C21 single 1.390 0.020
9HI H21 C21 single 1.083 0.020
9HI C22 C28 double 1.390 0.020
9HI C22 C25 single 1.390 0.020
9HI H22 C22 single 1.083 0.020
9HI C30 C24 double 1.390 0.020
9HI H24 C24 single 1.083 0.020
9HI C23 C26 single 1.390 0.020
9HI C26 C32 double 1.390 0.020
9HI H26 C26 single 1.083 0.020
9HI C28 C19 single 1.390 0.020
9HI F2 C28 single 1.345 0.020
9HI O5 C3 double 1.220 0.020
9HI C3 C29 single 1.500 0.020
9HI C29 C23 double 1.390 0.020
9HI H23 C23 single 1.083 0.020
9HI C32 N2 single 1.350 0.020
9HI N2 S1 single 1.600 0.020
9HI HN2 N2 single 1.010 0.020
9HI S1 C2 single 1.645 0.020
9HI O1 S1 double 1.436 0.020
9HI O2 S1 double 1.436 0.020
9HI C2 C12 double 1.490 0.020
9HI C1 C2 single 1.490 0.020
9HI C31 C1 single 1.490 0.020
9HI C16 C31 single 1.390 0.020
9HI C25 C31 double 1.390 0.020
9HI H25 C25 single 1.083 0.020
9HI C19 C16 double 1.390 0.020
9HI H16 C16 single 1.083 0.020
9HI H19 C19 single 1.083 0.020
9HI H14 C14 single 1.059 0.020
9HI H14A C14 single 1.059 0.020
9HI H14B C14 single 1.059 0.020
9HI C18 C27 single 1.390 0.020
9HI F1 C30 single 1.345 0.020
9HI H18 C18 single 1.083 0.020
9HI O4 C9 single 1.432 0.020
9HI H9 C9 single 1.099 0.020
9HI HO4 O4 single 0.967 0.020
9HI O3 C11 single 1.432 0.020
9HI C11 C35 single 1.524 0.020
9HI H11 C11 single 1.099 0.020
9HI HO3 O3 single 0.967 0.020
9HI C35 C36 single 1.510 0.020
9HI H35 C35 single 1.092 0.020
9HI H35A C35 single 1.092 0.020
9HI O6 C36 deloc 1.250 0.020
9HI C36 O7 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
9HI O7 C36 O6 123.000 3.000
9HI O7 C36 C35 118.500 3.000
9HI O6 C36 C35 118.500 3.000
9HI C36 C35 H35 109.470 3.000
9HI C36 C35 H35A 109.470 3.000
9HI C36 C35 C11 109.470 3.000
9HI H35 C35 H35A 107.900 3.000
9HI H35 C35 C11 109.470 3.000
9HI H35A C35 C11 109.470 3.000
9HI C35 C11 H11 108.340 3.000
9HI C35 C11 O3 109.470 3.000
9HI C35 C11 C10 109.470 3.000
9HI H11 C11 O3 109.470 3.000
9HI H11 C11 C10 108.340 3.000
9HI O3 C11 C10 109.470 3.000
9HI C11 O3 HO3 109.470 3.000
9HI C11 C10 H10 109.470 3.000
9HI C11 C10 H10A 109.470 3.000
9HI C11 C10 C9 111.000 3.000
9HI H10 C10 H10A 107.900 3.000
9HI H10 C10 C9 109.470 3.000
9HI H10A C10 C9 109.470 3.000
9HI C10 C9 H9 108.340 3.000
9HI C10 C9 O4 109.470 3.000
9HI C10 C9 C8 109.470 3.000
9HI H9 C9 O4 109.470 3.000
9HI H9 C9 C8 108.340 3.000
9HI O4 C9 C8 109.470 3.000
9HI C9 O4 HO4 109.470 3.000
9HI C9 C8 H8 109.470 3.000
9HI C9 C8 H8A 109.470 3.000
9HI C9 C8 C7 111.000 3.000
9HI H8 C8 H8A 107.900 3.000
9HI H8 C8 C7 109.470 3.000
9HI H8A C8 C7 109.470 3.000
9HI C8 C7 H7 109.470 3.000
9HI C8 C7 H7A 109.470 3.000
9HI C8 C7 N1 109.500 3.000
9HI H7 C7 H7A 107.900 3.000
9HI H7 C7 N1 109.500 3.000
9HI H7A C7 N1 109.500 3.000
9HI C7 N1 C12 126.000 3.000
9HI C7 N1 C5 126.000 3.000
9HI C12 N1 C5 108.000 3.000
9HI N1 C12 C6 126.000 3.000
9HI N1 C12 C2 108.000 3.000
9HI C6 C12 C2 126.000 3.000
9HI C12 C6 H6 109.470 3.000
9HI C12 C6 C14 109.470 3.000
9HI C12 C6 C13 109.470 3.000
9HI H6 C6 C14 108.340 3.000
9HI H6 C6 C13 108.340 3.000
9HI C14 C6 C13 111.000 3.000
9HI C6 C14 H14B 109.470 3.000
9HI C6 C14 H14A 109.470 3.000
9HI C6 C14 H14 109.470 3.000
9HI H14B C14 H14A 109.470 3.000
9HI H14B C14 H14 109.470 3.000
9HI H14A C14 H14 109.470 3.000
9HI C6 C13 H13B 109.470 3.000
9HI C6 C13 H13A 109.470 3.000
9HI C6 C13 H13 109.470 3.000
9HI H13B C13 H13A 109.470 3.000
9HI H13B C13 H13 109.470 3.000
9HI H13A C13 H13 109.470 3.000
9HI C12 C2 C1 108.000 3.000
9HI C12 C2 S1 108.000 3.000
9HI C1 C2 S1 108.000 3.000
9HI C2 C1 C31 126.000 3.000
9HI C2 C1 C5 108.000 3.000
9HI C31 C1 C5 126.000 3.000
9HI C1 C31 C16 120.000 3.000
9HI C1 C31 C25 120.000 3.000
9HI C16 C31 C25 120.000 3.000
9HI C31 C16 H16 120.000 3.000
9HI C31 C16 C19 120.000 3.000
9HI H16 C16 C19 120.000 3.000
9HI C16 C19 H19 120.000 3.000
9HI C16 C19 C28 120.000 3.000
9HI H19 C19 C28 120.000 3.000
9HI C19 C28 F2 120.000 3.000
9HI C19 C28 C22 120.000 3.000
9HI F2 C28 C22 120.000 3.000
9HI C31 C25 H25 120.000 3.000
9HI C31 C25 C22 120.000 3.000
9HI H25 C25 C22 120.000 3.000
9HI C25 C22 H22 120.000 3.000
9HI C25 C22 C28 120.000 3.000
9HI H22 C22 C28 120.000 3.000
9HI C1 C5 C27 126.000 3.000
9HI C1 C5 N1 108.000 3.000
9HI C27 C5 N1 126.000 3.000
9HI C5 C27 C21 120.000 3.000
9HI C5 C27 C18 120.000 3.000
9HI C21 C27 C18 120.000 3.000
9HI C27 C21 H21 120.000 3.000
9HI C27 C21 C24 120.000 3.000
9HI H21 C21 C24 120.000 3.000
9HI C21 C24 H24 120.000 3.000
9HI C21 C24 C30 120.000 3.000
9HI H24 C24 C30 120.000 3.000
9HI C24 C30 F1 120.000 3.000
9HI C24 C30 C15 120.000 3.000
9HI F1 C30 C15 120.000 3.000
9HI C27 C18 H18 120.000 3.000
9HI C27 C18 C15 120.000 3.000
9HI H18 C18 C15 120.000 3.000
9HI C18 C15 H15 120.000 3.000
9HI C18 C15 C30 120.000 3.000
9HI H15 C15 C30 120.000 3.000
9HI C2 S1 O1 109.500 3.000
9HI C2 S1 O2 109.500 3.000
9HI C2 S1 N2 109.500 3.000
9HI O1 S1 O2 109.500 3.000
9HI O1 S1 N2 109.500 3.000
9HI O2 S1 N2 109.500 3.000
9HI S1 N2 HN2 120.000 3.000
9HI S1 N2 C32 120.000 3.000
9HI HN2 N2 C32 120.000 3.000
9HI N2 C32 C17 120.000 3.000
9HI N2 C32 C26 120.000 3.000
9HI C17 C32 C26 120.000 3.000
9HI C32 C17 H17 120.000 3.000
9HI C32 C17 C20 120.000 3.000
9HI H17 C17 C20 120.000 3.000
9HI C32 C26 H26 120.000 3.000
9HI C32 C26 C23 120.000 3.000
9HI H26 C26 C23 120.000 3.000
9HI C26 C23 H23 120.000 3.000
9HI C26 C23 C29 120.000 3.000
9HI H23 C23 C29 120.000 3.000
9HI C23 C29 C20 120.000 3.000
9HI C23 C29 C3 120.000 3.000
9HI C20 C29 C3 120.000 3.000
9HI C29 C20 H20 120.000 3.000
9HI C29 C20 C17 120.000 3.000
9HI H20 C20 C17 120.000 3.000
9HI C29 C3 O5 120.500 3.000
9HI C29 C3 N3 120.000 3.000
9HI O5 C3 N3 123.000 3.000
9HI C3 N3 HN3A 120.000 3.000
9HI C3 N3 HN3 120.000 3.000
9HI HN3A N3 HN3 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
9HI var_1 O7 C36 C35 C11 -179.992 20.000 3
9HI var_2 C36 C35 C11 C10 174.986 20.000 3
9HI var_3 C35 C11 O3 HO3 -60.004 20.000 1
9HI var_4 C35 C11 C10 C9 -175.006 20.000 3
9HI var_5 C11 C10 C9 C8 175.001 20.000 3
9HI var_6 C10 C9 O4 HO4 -59.989 20.000 1
9HI var_7 C10 C9 C8 C7 -174.998 20.000 3
9HI var_8 C9 C8 C7 N1 -175.343 20.000 3
9HI var_9 C8 C7 N1 C12 -94.264 20.000 1
9HI CONST_1 C7 N1 C5 C1 180.000 0.000 0
9HI CONST_2 C7 N1 C12 C2 180.000 0.000 0
9HI var_10 N1 C12 C6 C13 -120.174 20.000 1
9HI var_11 C12 C6 C14 H14 36.051 20.000 3
9HI var_12 C12 C6 C13 H13 75.179 20.000 3
9HI CONST_3 N1 C12 C2 S1 180.000 0.000 0
9HI CONST_4 C12 C2 C1 C5 0.000 0.000 0
9HI var_13 C2 C1 C31 C25 -111.858 20.000 1
9HI CONST_5 C1 C31 C16 C19 180.000 0.000 0
9HI CONST_6 C31 C16 C19 C28 0.000 0.000 0
9HI CONST_7 C16 C19 C28 F2 180.000 0.000 0
9HI CONST_8 C1 C31 C25 C22 180.000 0.000 0
9HI CONST_9 C31 C25 C22 C28 0.000 0.000 0
9HI CONST_10 C25 C22 C28 C19 0.000 0.000 0
9HI CONST_11 C2 C1 C5 C27 180.000 0.000 0
9HI var_14 C1 C5 C27 C18 54.274 20.000 1
9HI CONST_12 C5 C27 C21 C24 180.000 0.000 0
9HI CONST_13 C27 C21 C24 C30 0.000 0.000 0
9HI CONST_14 C21 C24 C30 F1 180.000 0.000 0
9HI CONST_15 C5 C27 C18 C15 180.000 0.000 0
9HI CONST_16 C27 C18 C15 C30 0.000 0.000 0
9HI CONST_17 C18 C15 C30 C24 0.000 0.000 0
9HI var_15 C12 C2 S1 N2 -108.037 20.000 1
9HI var_16 C2 S1 N2 C32 65.141 20.000 1
9HI var_17 S1 N2 C32 C26 -75.424 20.000 1
9HI CONST_18 N2 C32 C17 C20 180.000 0.000 0
9HI CONST_19 C32 C17 C20 C29 0.000 0.000 0
9HI CONST_20 N2 C32 C26 C23 180.000 0.000 0
9HI CONST_21 C32 C26 C23 C29 0.000 0.000 0
9HI CONST_22 C26 C23 C29 C3 180.000 0.000 0
9HI CONST_23 C23 C29 C20 C17 0.000 0.000 0
9HI var_18 C23 C29 C3 N3 0.047 20.000 1
9HI CONST_24 C29 C3 N3 HN3 180.000 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
9HI chir_01 C6 C13 C12 C14 negativ
9HI chir_02 S1 N2 O1 O2 negativ
9HI chir_03 C9 C8 C10 O4 positiv
9HI chir_04 C11 C10 O3 C35 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
9HI plan-1 N1 0.020
9HI plan-1 C5 0.020
9HI plan-1 C7 0.020
9HI plan-1 C12 0.020
9HI plan-1 C2 0.020
9HI plan-1 C1 0.020
9HI plan-1 C27 0.020
9HI plan-1 S1 0.020
9HI plan-1 C31 0.020
9HI plan-1 C6 0.020
9HI plan-2 N3 0.020
9HI plan-2 C3 0.020
9HI plan-2 HN3 0.020
9HI plan-2 HN3A 0.020
9HI plan-3 C15 0.020
9HI plan-3 C30 0.020
9HI plan-3 C18 0.020
9HI plan-3 H15 0.020
9HI plan-3 C21 0.020
9HI plan-3 C24 0.020
9HI plan-3 C27 0.020
9HI plan-3 H21 0.020
9HI plan-3 H24 0.020
9HI plan-3 C5 0.020
9HI plan-3 F1 0.020
9HI plan-3 H18 0.020
9HI plan-4 C17 0.020
9HI plan-4 C20 0.020
9HI plan-4 C32 0.020
9HI plan-4 H17 0.020
9HI plan-4 C26 0.020
9HI plan-4 C29 0.020
9HI plan-4 C23 0.020
9HI plan-4 H20 0.020
9HI plan-4 H26 0.020
9HI plan-4 C3 0.020
9HI plan-4 H23 0.020
9HI plan-4 N2 0.020
9HI plan-4 HN2 0.020
9HI plan-5 C22 0.020
9HI plan-5 C28 0.020
9HI plan-5 C25 0.020
9HI plan-5 H22 0.020
9HI plan-5 C31 0.020
9HI plan-5 C16 0.020
9HI plan-5 C19 0.020
9HI plan-5 F2 0.020
9HI plan-5 C1 0.020
9HI plan-5 H25 0.020
9HI plan-5 H16 0.020
9HI plan-5 H19 0.020
9HI plan-6 C3 0.020
9HI plan-6 N3 0.020
9HI plan-6 O5 0.020
9HI plan-6 C29 0.020
9HI plan-6 HN3A 0.020
9HI plan-6 HN3 0.020
9HI plan-7 N2 0.020
9HI plan-7 C32 0.020
9HI plan-7 S1 0.020
9HI plan-7 HN2 0.020
9HI plan-8 C36 0.020
9HI plan-8 C35 0.020
9HI plan-8 O6 0.020
9HI plan-8 O7 0.020
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