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
|
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
NOV NOV 'NOVOBIOCIN ' non-polymer 80 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NOV
#
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
NOV O2 O O 0.000 0.000 0.000 0.000
NOV C13 C C 0.000 0.224 0.822 0.867
NOV C14 C CR6 0.000 1.507 1.549 0.882
NOV C19 C CR16 0.000 1.766 2.494 1.879
NOV H19 H H 0.000 1.024 2.694 2.642
NOV C18 C CR16 0.000 2.964 3.171 1.889
NOV H18 H H 0.000 3.165 3.903 2.661
NOV C17 C CR6 0.000 3.917 2.915 0.910
NOV O3 O OH1 0.000 5.097 3.584 0.924
NOV HO3 H H 0.000 5.740 3.091 1.450
NOV C16 C CR6 0.000 3.664 1.976 -0.083
NOV C20 C CH2 0.000 4.702 1.704 -1.140
NOV H201 H H 0.000 4.618 0.667 -1.473
NOV H202 H H 0.000 5.697 1.872 -0.724
NOV C21 C C1 0.000 4.481 2.627 -2.310
NOV H21 H H 0.000 4.572 3.692 -2.180
NOV C22 C C 0.000 4.179 2.135 -3.486
NOV C25 C CH3 0.000 3.894 0.664 -3.636
NOV H253 H H 0.000 2.948 0.532 -4.096
NOV H252 H H 0.000 4.643 0.218 -4.238
NOV H251 H H 0.000 3.889 0.204 -2.682
NOV C24 C CH3 0.000 4.117 3.041 -4.689
NOV H243 H H 0.000 3.385 3.790 -4.531
NOV H242 H H 0.000 5.061 3.498 -4.839
NOV H241 H H 0.000 3.860 2.474 -5.547
NOV C15 C CR16 0.000 2.470 1.292 -0.096
NOV H15 H H 0.000 2.276 0.555 -0.865
NOV N2 N NH1 0.000 -0.702 1.067 1.815
NOV HN2 H H 0.000 -0.550 1.803 2.490
NOV C7 C CR6 0.000 -1.879 0.301 1.866
NOV C6 C CR6 0.000 -1.807 -1.099 2.002
NOV O11 O O -0.500 -0.685 -1.647 2.077
NOV O10 O O2 -0.500 -2.836 -1.808 2.051
NOV C5 C CR66 0.000 -4.149 -1.327 1.977
NOV C4 C CR6 0.000 -5.272 -2.138 2.038
NOV C2 C CH3 0.000 -5.119 -3.629 2.191
NOV H23 H H 0.000 -5.935 -4.117 1.723
NOV H22 H H 0.000 -4.214 -3.940 1.737
NOV H21A H H 0.000 -5.102 -3.879 3.220
NOV C8 C CR6 0.000 -3.113 0.913 1.781
NOV O9 O OH1 0.000 -3.218 2.258 1.649
NOV HO9 H H 0.000 -2.336 2.640 1.548
NOV C9 C CR66 0.000 -4.308 0.063 1.839
NOV C10 C CR16 0.000 -5.590 0.617 1.760
NOV H10 H H 0.000 -5.713 1.687 1.654
NOV C11 C CR16 0.000 -6.686 -0.196 1.816
NOV H11 H H 0.000 -7.678 0.233 1.755
NOV C3 C CR6 0.000 -6.534 -1.573 1.952
NOV O8 O O2 0.000 -7.633 -2.370 2.006
NOV C30 C CH1 0.000 -8.769 -1.517 1.852
NOV H30 H H 0.000 -8.608 -0.844 0.998
NOV C29 C CH1 0.000 -10.015 -2.369 1.602
NOV H29 H H 0.000 -10.191 -3.027 2.465
NOV O6 O OH1 0.000 -9.825 -3.162 0.428
NOV HO6 H H 0.000 -9.063 -3.744 0.552
NOV C28 C CH1 0.000 -11.222 -1.446 1.406
NOV H28 H H 0.000 -12.140 -2.046 1.341
NOV O5 O O2 0.000 -11.056 -0.674 0.188
NOV C12 C C 0.000 -11.537 -1.147 -0.978
NOV O4 O O 0.000 -12.109 -2.218 -1.010
NOV N1 N NH2 0.000 -11.384 -0.431 -2.110
NOV HN12 H H 0.000 -10.908 0.463 -2.089
NOV HN11 H H 0.000 -11.743 -0.782 -2.990
NOV O7 O O2 0.000 -8.944 -0.745 3.038
NOV C31 C CT 0.000 -9.968 0.216 2.783
NOV C26 C CH3 0.000 -10.057 1.190 3.959
NOV H263 H H 0.000 -10.817 1.904 3.771
NOV H262 H H 0.000 -10.287 0.656 4.844
NOV H261 H H 0.000 -9.129 1.687 4.078
NOV C23 C CH3 0.000 -9.632 0.991 1.508
NOV H233 H H 0.000 -10.414 1.672 1.291
NOV H232 H H 0.000 -8.728 1.525 1.646
NOV H231 H H 0.000 -9.522 0.313 0.701
NOV C27 C CH1 0.000 -11.311 -0.497 2.606
NOV H27 H H 0.000 -12.101 0.246 2.429
NOV O1 O O2 0.000 -11.614 -1.245 3.785
NOV C1 C CH3 0.000 -13.038 -1.286 3.893
NOV H13 H H 0.000 -13.312 -1.833 4.758
NOV H12 H H 0.000 -13.416 -0.299 3.966
NOV H11A H H 0.000 -13.445 -1.757 3.036
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
NOV O2 n/a C13 START
NOV C13 O2 N2 .
NOV C14 C13 C19 .
NOV C19 C14 C18 .
NOV H19 C19 . .
NOV C18 C19 C17 .
NOV H18 C18 . .
NOV C17 C18 C16 .
NOV O3 C17 HO3 .
NOV HO3 O3 . .
NOV C16 C17 C15 .
NOV C20 C16 C21 .
NOV H201 C20 . .
NOV H202 C20 . .
NOV C21 C20 C22 .
NOV H21 C21 . .
NOV C22 C21 C24 .
NOV C25 C22 H251 .
NOV H253 C25 . .
NOV H252 C25 . .
NOV H251 C25 . .
NOV C24 C22 H241 .
NOV H243 C24 . .
NOV H242 C24 . .
NOV H241 C24 . .
NOV C15 C16 H15 .
NOV H15 C15 . .
NOV N2 C13 C7 .
NOV HN2 N2 . .
NOV C7 N2 C8 .
NOV C6 C7 O10 .
NOV O11 C6 . .
NOV O10 C6 C5 .
NOV C5 O10 C4 .
NOV C4 C5 C2 .
NOV C2 C4 H21A .
NOV H23 C2 . .
NOV H22 C2 . .
NOV H21A C2 . .
NOV C8 C7 C9 .
NOV O9 C8 HO9 .
NOV HO9 O9 . .
NOV C9 C8 C10 .
NOV C10 C9 C11 .
NOV H10 C10 . .
NOV C11 C10 C3 .
NOV H11 C11 . .
NOV C3 C11 O8 .
NOV O8 C3 C30 .
NOV C30 O8 O7 .
NOV H30 C30 . .
NOV C29 C30 C28 .
NOV H29 C29 . .
NOV O6 C29 HO6 .
NOV HO6 O6 . .
NOV C28 C29 O5 .
NOV H28 C28 . .
NOV O5 C28 C12 .
NOV C12 O5 N1 .
NOV O4 C12 . .
NOV N1 C12 HN11 .
NOV HN12 N1 . .
NOV HN11 N1 . .
NOV O7 C30 C31 .
NOV C31 O7 C27 .
NOV C26 C31 H261 .
NOV H263 C26 . .
NOV H262 C26 . .
NOV H261 C26 . .
NOV C23 C31 H231 .
NOV H233 C23 . .
NOV H232 C23 . .
NOV H231 C23 . .
NOV C27 C31 O1 .
NOV H27 C27 . .
NOV O1 C27 C1 .
NOV C1 O1 H11A .
NOV H13 C1 . .
NOV H12 C1 . .
NOV H11A C1 . END
NOV C27 C28 . ADD
NOV C3 C4 . ADD
NOV C5 C9 . ADD
NOV C14 C15 . 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
NOV C1 O1 single 1.426 0.020
NOV H11A C1 single 1.059 0.020
NOV H12 C1 single 1.059 0.020
NOV H13 C1 single 1.059 0.020
NOV O1 C27 single 1.426 0.020
NOV N1 C12 single 1.332 0.020
NOV HN11 N1 single 1.010 0.020
NOV HN12 N1 single 1.010 0.020
NOV O4 C12 double 1.220 0.020
NOV C12 O5 single 1.454 0.020
NOV O5 C28 single 1.426 0.020
NOV C27 C28 single 1.524 0.020
NOV C27 C31 single 1.524 0.020
NOV H27 C27 single 1.099 0.020
NOV C28 C29 single 1.524 0.020
NOV H28 C28 single 1.099 0.020
NOV O6 C29 single 1.432 0.020
NOV C29 C30 single 1.524 0.020
NOV H29 C29 single 1.099 0.020
NOV HO6 O6 single 0.967 0.020
NOV O7 C30 single 1.426 0.020
NOV C30 O8 single 1.426 0.020
NOV H30 C30 single 1.099 0.020
NOV C31 O7 single 1.426 0.020
NOV C23 C31 single 1.524 0.020
NOV C26 C31 single 1.524 0.020
NOV H231 C23 single 1.059 0.020
NOV H232 C23 single 1.059 0.020
NOV H233 C23 single 1.059 0.020
NOV H261 C26 single 1.059 0.020
NOV H262 C26 single 1.059 0.020
NOV H263 C26 single 1.059 0.020
NOV O8 C3 single 1.370 0.020
NOV C3 C4 double 1.487 0.020
NOV C3 C11 single 1.390 0.020
NOV C2 C4 single 1.506 0.020
NOV C4 C5 single 1.490 0.020
NOV H21A C2 single 1.059 0.020
NOV H22 C2 single 1.059 0.020
NOV H23 C2 single 1.059 0.020
NOV C5 C9 double 1.490 0.020
NOV C5 O10 single 1.370 0.020
NOV C10 C9 single 1.390 0.020
NOV C9 C8 single 1.490 0.020
NOV C11 C10 double 1.390 0.020
NOV H10 C10 single 1.083 0.020
NOV H11 C11 single 1.083 0.020
NOV O10 C6 deloc 1.370 0.020
NOV O11 C6 deloc 1.250 0.020
NOV C6 C7 single 1.487 0.020
NOV C8 C7 double 1.487 0.020
NOV C7 N2 single 1.350 0.020
NOV O9 C8 single 1.362 0.020
NOV HO9 O9 single 0.967 0.020
NOV N2 C13 single 1.330 0.020
NOV HN2 N2 single 1.010 0.020
NOV C13 O2 double 1.220 0.020
NOV C14 C13 single 1.500 0.020
NOV C14 C15 double 1.390 0.020
NOV C19 C14 single 1.390 0.020
NOV C15 C16 single 1.390 0.020
NOV H15 C15 single 1.083 0.020
NOV C16 C17 double 1.487 0.020
NOV C20 C16 single 1.511 0.020
NOV O3 C17 single 1.362 0.020
NOV C17 C18 single 1.390 0.020
NOV HO3 O3 single 0.967 0.020
NOV C18 C19 double 1.390 0.020
NOV H18 C18 single 1.083 0.020
NOV H19 C19 single 1.083 0.020
NOV C21 C20 single 1.510 0.020
NOV H201 C20 single 1.092 0.020
NOV H202 C20 single 1.092 0.020
NOV C22 C21 double 1.340 0.020
NOV H21 C21 single 1.077 0.020
NOV C24 C22 single 1.500 0.020
NOV C25 C22 single 1.500 0.020
NOV H241 C24 single 1.059 0.020
NOV H242 C24 single 1.059 0.020
NOV H243 C24 single 1.059 0.020
NOV H251 C25 single 1.059 0.020
NOV H252 C25 single 1.059 0.020
NOV H253 C25 single 1.059 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
NOV O2 C13 C14 120.500 3.000
NOV O2 C13 N2 123.000 3.000
NOV C14 C13 N2 120.000 3.000
NOV C13 C14 C19 120.000 3.000
NOV C13 C14 C15 120.000 3.000
NOV C19 C14 C15 120.000 3.000
NOV C14 C19 H19 120.000 3.000
NOV C14 C19 C18 120.000 3.000
NOV H19 C19 C18 120.000 3.000
NOV C19 C18 H18 120.000 3.000
NOV C19 C18 C17 120.000 3.000
NOV H18 C18 C17 120.000 3.000
NOV C18 C17 O3 120.000 3.000
NOV C18 C17 C16 120.000 3.000
NOV O3 C17 C16 120.000 3.000
NOV C17 O3 HO3 109.470 3.000
NOV C17 C16 C20 120.000 3.000
NOV C17 C16 C15 120.000 3.000
NOV C20 C16 C15 120.000 3.000
NOV C16 C20 H201 109.470 3.000
NOV C16 C20 H202 109.470 3.000
NOV C16 C20 C21 109.470 3.000
NOV H201 C20 H202 107.900 3.000
NOV H201 C20 C21 109.470 3.000
NOV H202 C20 C21 109.470 3.000
NOV C20 C21 H21 120.000 3.000
NOV C20 C21 C22 120.500 3.000
NOV H21 C21 C22 120.000 3.000
NOV C21 C22 C25 120.000 3.000
NOV C21 C22 C24 120.000 3.000
NOV C25 C22 C24 120.000 3.000
NOV C22 C25 H253 109.470 3.000
NOV C22 C25 H252 109.470 3.000
NOV C22 C25 H251 109.470 3.000
NOV H253 C25 H252 109.470 3.000
NOV H253 C25 H251 109.470 3.000
NOV H252 C25 H251 109.470 3.000
NOV C22 C24 H243 109.470 3.000
NOV C22 C24 H242 109.470 3.000
NOV C22 C24 H241 109.470 3.000
NOV H243 C24 H242 109.470 3.000
NOV H243 C24 H241 109.470 3.000
NOV H242 C24 H241 109.470 3.000
NOV C16 C15 H15 120.000 3.000
NOV C16 C15 C14 120.000 3.000
NOV H15 C15 C14 120.000 3.000
NOV C13 N2 HN2 120.000 3.000
NOV C13 N2 C7 120.000 3.000
NOV HN2 N2 C7 120.000 3.000
NOV N2 C7 C6 120.000 3.000
NOV N2 C7 C8 120.000 3.000
NOV C6 C7 C8 120.000 3.000
NOV C7 C6 O11 120.000 3.000
NOV C7 C6 O10 120.000 3.000
NOV O11 C6 O10 120.000 3.000
NOV C6 O10 C5 120.000 3.000
NOV O10 C5 C4 120.000 3.000
NOV O10 C5 C9 120.000 3.000
NOV C4 C5 C9 120.000 3.000
NOV C5 C4 C2 120.000 3.000
NOV C5 C4 C3 120.000 3.000
NOV C2 C4 C3 120.000 3.000
NOV C4 C2 H23 109.470 3.000
NOV C4 C2 H22 109.470 3.000
NOV C4 C2 H21A 109.470 3.000
NOV H23 C2 H22 109.470 3.000
NOV H23 C2 H21A 109.470 3.000
NOV H22 C2 H21A 109.470 3.000
NOV C7 C8 O9 120.000 3.000
NOV C7 C8 C9 120.000 3.000
NOV O9 C8 C9 120.000 3.000
NOV C8 O9 HO9 109.470 3.000
NOV C8 C9 C10 120.000 3.000
NOV C8 C9 C5 120.000 3.000
NOV C10 C9 C5 120.000 3.000
NOV C9 C10 H10 120.000 3.000
NOV C9 C10 C11 120.000 3.000
NOV H10 C10 C11 120.000 3.000
NOV C10 C11 H11 120.000 3.000
NOV C10 C11 C3 120.000 3.000
NOV H11 C11 C3 120.000 3.000
NOV C11 C3 O8 120.000 3.000
NOV C11 C3 C4 120.000 3.000
NOV O8 C3 C4 120.000 3.000
NOV C3 O8 C30 120.000 3.000
NOV O8 C30 H30 109.470 3.000
NOV O8 C30 C29 109.470 3.000
NOV O8 C30 O7 109.470 3.000
NOV H30 C30 C29 108.340 3.000
NOV H30 C30 O7 109.470 3.000
NOV C29 C30 O7 109.470 3.000
NOV C30 C29 H29 108.340 3.000
NOV C30 C29 O6 109.470 3.000
NOV C30 C29 C28 111.000 3.000
NOV H29 C29 O6 109.470 3.000
NOV H29 C29 C28 108.340 3.000
NOV O6 C29 C28 109.470 3.000
NOV C29 O6 HO6 109.470 3.000
NOV C29 C28 H28 108.340 3.000
NOV C29 C28 O5 109.470 3.000
NOV C29 C28 C27 111.000 3.000
NOV H28 C28 O5 109.470 3.000
NOV H28 C28 C27 108.340 3.000
NOV O5 C28 C27 109.470 3.000
NOV C28 O5 C12 111.800 3.000
NOV O5 C12 O4 119.000 3.000
NOV O5 C12 N1 120.000 3.000
NOV O4 C12 N1 123.000 3.000
NOV C12 N1 HN12 120.000 3.000
NOV C12 N1 HN11 120.000 3.000
NOV HN12 N1 HN11 120.000 3.000
NOV C30 O7 C31 111.800 3.000
NOV O7 C31 C26 109.470 3.000
NOV O7 C31 C23 109.470 3.000
NOV O7 C31 C27 109.470 3.000
NOV C26 C31 C23 111.000 3.000
NOV C26 C31 C27 111.000 3.000
NOV C23 C31 C27 111.000 3.000
NOV C31 C26 H263 109.470 3.000
NOV C31 C26 H262 109.470 3.000
NOV C31 C26 H261 109.470 3.000
NOV H263 C26 H262 109.470 3.000
NOV H263 C26 H261 109.470 3.000
NOV H262 C26 H261 109.470 3.000
NOV C31 C23 H233 109.470 3.000
NOV C31 C23 H232 109.470 3.000
NOV C31 C23 H231 109.470 3.000
NOV H233 C23 H232 109.470 3.000
NOV H233 C23 H231 109.470 3.000
NOV H232 C23 H231 109.470 3.000
NOV C31 C27 H27 108.340 3.000
NOV C31 C27 O1 109.470 3.000
NOV C31 C27 C28 111.000 3.000
NOV H27 C27 O1 109.470 3.000
NOV H27 C27 C28 108.340 3.000
NOV O1 C27 C28 109.470 3.000
NOV C27 O1 C1 111.800 3.000
NOV O1 C1 H13 109.470 3.000
NOV O1 C1 H12 109.470 3.000
NOV O1 C1 H11A 109.470 3.000
NOV H13 C1 H12 109.470 3.000
NOV H13 C1 H11A 109.470 3.000
NOV H12 C1 H11A 109.470 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
NOV var_1 O2 C13 C14 C19 179.974 20.000 1
NOV CONST_1 C13 C14 C15 C16 180.000 0.000 0
NOV CONST_2 C13 C14 C19 C18 180.000 0.000 0
NOV CONST_3 C14 C19 C18 C17 0.000 0.000 0
NOV CONST_4 C19 C18 C17 C16 0.000 0.000 0
NOV var_2 C18 C17 O3 HO3 90.031 20.000 1
NOV CONST_5 C18 C17 C16 C15 0.000 0.000 0
NOV var_3 C17 C16 C20 C21 -90.084 20.000 2
NOV var_4 C16 C20 C21 C22 -117.127 20.000 1
NOV CONST_6 C20 C21 C22 C24 -172.885 0.000 0
NOV var_5 C21 C22 C25 H251 5.537 20.000 1
NOV var_6 C21 C22 C24 H241 179.985 20.000 1
NOV CONST_7 C17 C16 C15 C14 0.000 0.000 0
NOV CONST_8 O2 C13 N2 C7 0.000 0.000 0
NOV var_7 C13 N2 C7 C8 -122.274 20.000 1
NOV CONST_9 N2 C7 C6 O10 180.000 0.000 0
NOV CONST_10 C7 C6 O10 C5 0.000 0.000 0
NOV CONST_11 C6 O10 C5 C4 180.000 0.000 0
NOV CONST_12 O10 C5 C9 C8 0.000 0.000 0
NOV CONST_13 O10 C5 C4 C2 0.000 0.000 0
NOV var_8 C5 C4 C2 H21A 90.063 20.000 1
NOV CONST_14 N2 C7 C8 C9 180.000 0.000 0
NOV var_9 C7 C8 O9 HO9 5.133 20.000 1
NOV CONST_15 C7 C8 C9 C10 180.000 0.000 0
NOV CONST_16 C8 C9 C10 C11 180.000 0.000 0
NOV CONST_17 C9 C10 C11 C3 0.000 0.000 0
NOV CONST_18 C10 C11 C3 O8 180.000 0.000 0
NOV CONST_19 C11 C3 C4 C5 0.000 0.000 0
NOV var_10 C11 C3 O8 C30 2.029 20.000 1
NOV var_11 C3 O8 C30 O7 -71.908 20.000 1
NOV var_12 O8 C30 C29 C28 180.000 20.000 3
NOV var_13 C30 C29 O6 HO6 60.412 20.000 1
NOV var_14 C30 C29 C28 O5 60.000 20.000 3
NOV var_15 C29 C28 O5 C12 90.821 20.000 1
NOV var_16 C28 O5 C12 N1 179.964 20.000 1
NOV CONST_20 O5 C12 N1 HN11 180.000 0.000 0
NOV var_17 O8 C30 O7 C31 180.000 20.000 1
NOV var_18 C30 O7 C31 C27 60.000 20.000 1
NOV var_19 O7 C31 C26 H261 60.022 20.000 1
NOV var_20 O7 C31 C23 H231 57.302 20.000 1
NOV var_21 O7 C31 C27 O1 60.000 20.000 1
NOV var_22 C31 C27 C28 C29 60.000 20.000 3
NOV var_23 C31 C27 O1 C1 150.151 20.000 1
NOV var_24 C27 O1 C1 H11A 60.074 20.000 1
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
NOV chir_01 C27 O1 C28 C31 positiv
NOV chir_02 C28 O5 C27 C29 positiv
NOV chir_03 C29 C28 O6 C30 negativ
NOV chir_04 C30 C29 O7 O8 negativ
NOV chir_05 C31 C27 O7 C23 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
NOV plan-1 N1 0.020
NOV plan-1 C12 0.020
NOV plan-1 HN11 0.020
NOV plan-1 HN12 0.020
NOV plan-2 C12 0.020
NOV plan-2 N1 0.020
NOV plan-2 O4 0.020
NOV plan-2 O5 0.020
NOV plan-2 HN12 0.020
NOV plan-2 HN11 0.020
NOV plan-3 C3 0.020
NOV plan-3 O8 0.020
NOV plan-3 C4 0.020
NOV plan-3 C11 0.020
NOV plan-3 C10 0.020
NOV plan-3 C2 0.020
NOV plan-3 C5 0.020
NOV plan-3 C9 0.020
NOV plan-3 O10 0.020
NOV plan-3 C6 0.020
NOV plan-3 C7 0.020
NOV plan-3 C8 0.020
NOV plan-3 H10 0.020
NOV plan-3 H11 0.020
NOV plan-3 O11 0.020
NOV plan-3 N2 0.020
NOV plan-3 O9 0.020
NOV plan-3 HN2 0.020
NOV plan-4 N2 0.020
NOV plan-4 C7 0.020
NOV plan-4 C13 0.020
NOV plan-4 HN2 0.020
NOV plan-5 C13 0.020
NOV plan-5 N2 0.020
NOV plan-5 O2 0.020
NOV plan-5 C14 0.020
NOV plan-5 HN2 0.020
NOV plan-6 C14 0.020
NOV plan-6 C13 0.020
NOV plan-6 C15 0.020
NOV plan-6 C19 0.020
NOV plan-6 C16 0.020
NOV plan-6 C17 0.020
NOV plan-6 C18 0.020
NOV plan-6 H15 0.020
NOV plan-6 C20 0.020
NOV plan-6 O3 0.020
NOV plan-6 H18 0.020
NOV plan-6 H19 0.020
NOV plan-7 C21 0.020
NOV plan-7 C20 0.020
NOV plan-7 C22 0.020
NOV plan-7 H21 0.020
NOV plan-7 C24 0.020
NOV plan-7 C25 0.020
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