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
|
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
VSC VSC '. ' non-polymer 79 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VSC
#
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
VSC O23 O O 0.000 0.000 0.000 0.000
VSC C22 C C 0.000 0.250 -0.168 1.189
VSC O24 O O2 0.000 1.090 0.621 1.923
VSC C25 C CH2 0.000 1.701 1.708 1.218
VSC H251 H H 0.000 0.929 2.373 0.826
VSC H252 H H 0.000 2.299 1.320 0.390
VSC C26 C CR6 0.000 2.587 2.468 2.162
VSC C31 C CR16 0.000 3.921 2.103 2.298
VSC H311 H H 0.000 4.320 1.275 1.726
VSC C30 C CR16 0.000 4.744 2.810 3.175
VSC H301 H H 0.000 5.784 2.530 3.287
VSC C29 C CR16 0.000 4.227 3.877 3.909
VSC H291 H H 0.000 4.865 4.426 4.590
VSC C28 C CR16 0.000 2.888 4.238 3.767
VSC H281 H H 0.000 2.486 5.066 4.337
VSC C27 C CR16 0.000 2.064 3.531 2.890
VSC H271 H H 0.000 1.023 3.808 2.777
VSC N21 N NH1 0.000 -0.266 -1.169 1.987
VSC H21 H H 0.000 0.018 -1.200 2.956
VSC C13 C CH1 0.000 -1.187 -2.173 1.518
VSC H131 H H 0.000 -0.983 -2.379 0.458
VSC C14 C CH2 0.000 -1.073 -3.480 2.312
VSC H141 H H 0.000 -1.999 -4.040 2.169
VSC H142 H H 0.000 -0.965 -3.221 3.367
VSC C15 C CR6 0.000 0.100 -4.325 1.878
VSC C20 C CR16 0.000 1.329 -4.152 2.494
VSC H201 H H 0.000 1.447 -3.416 3.280
VSC C19 C CR16 0.000 2.413 -4.933 2.093
VSC H191 H H 0.000 3.378 -4.805 2.567
VSC C18 C CR16 0.000 2.253 -5.878 1.080
VSC H181 H H 0.000 3.095 -6.485 0.768
VSC C17 C CR16 0.000 1.011 -6.042 0.468
VSC H171 H H 0.000 0.887 -6.777 -0.319
VSC C16 C CR16 0.000 -0.073 -5.261 0.870
VSC H161 H H 0.000 -1.040 -5.384 0.398
VSC C11 C C 0.000 -2.591 -1.595 1.651
VSC O12 O O 0.000 -2.922 -0.845 2.567
VSC N10 N NH1 0.000 -3.413 -1.976 0.599
VSC H10 H H 0.000 -3.037 -2.599 -0.101
VSC C9 C CH1 0.000 -4.778 -1.526 0.456
VSC H91 H H 0.000 -4.867 -0.533 0.916
VSC C1 C CH2 0.000 -5.160 -1.410 -1.030
VSC H11 H H 0.000 -6.183 -1.033 -1.085
VSC H12 H H 0.000 -5.119 -2.410 -1.466
VSC C2 C CH2 0.000 -4.226 -0.473 -1.806
VSC H21A H H 0.000 -3.202 -0.836 -1.691
VSC H22 H H 0.000 -4.307 0.527 -1.375
VSC C3 C CR6 0.000 -4.582 -0.422 -3.270
VSC C8 C CR16 0.000 -5.490 0.524 -3.718
VSC H81 H H 0.000 -5.941 1.220 -3.021
VSC C7 C CR16 0.000 -5.819 0.572 -5.072
VSC H71 H H 0.000 -6.527 1.308 -5.432
VSC C6 C CR16 0.000 -5.235 -0.329 -5.963
VSC H61 H H 0.000 -5.490 -0.293 -7.015
VSC C5 C CR16 0.000 -4.322 -1.276 -5.500
VSC H51 H H 0.000 -3.868 -1.975 -6.192
VSC C4 C CR16 0.000 -3.993 -1.323 -4.145
VSC H41 H H 0.000 -3.284 -2.056 -3.780
VSC C32 C CH2 0.000 -5.741 -2.486 1.178
VSC H321 H H 0.000 -5.686 -3.442 0.653
VSC H322 H H 0.000 -6.744 -2.069 1.067
VSC C33 C CH2 0.000 -5.437 -2.698 2.658
VSC H331 H H 0.000 -5.448 -1.720 3.142
VSC H332 H H 0.000 -4.435 -3.128 2.732
VSC S34 S ST 0.000 -6.596 -3.764 3.453
VSC O37 O OS 0.000 -6.555 -5.054 2.788
VSC O36 O OS 0.000 -7.839 -3.032 3.627
VSC O35 O O2 0.000 -5.817 -3.865 4.885
VSC C36 C CR6 0.000 -6.287 -4.602 5.945
VSC C41 C CR16 0.000 -5.513 -5.636 6.455
VSC H411 H H 0.000 -4.547 -5.859 6.021
VSC C40 C CR16 0.000 -5.990 -6.385 7.530
VSC H401 H H 0.000 -5.392 -7.193 7.935
VSC C39 C CR16 0.000 -7.236 -6.093 8.086
VSC H391 H H 0.000 -7.606 -6.675 8.921
VSC C38 C CR16 0.000 -8.004 -5.052 7.566
VSC H381 H H 0.000 -8.971 -4.825 7.998
VSC C37 C CR16 0.000 -7.528 -4.303 6.490
VSC H371 H H 0.000 -8.122 -3.494 6.083
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
VSC O23 n/a C22 START
VSC C22 O23 N21 .
VSC O24 C22 C25 .
VSC C25 O24 C26 .
VSC H251 C25 . .
VSC H252 C25 . .
VSC C26 C25 C31 .
VSC C31 C26 C30 .
VSC H311 C31 . .
VSC C30 C31 C29 .
VSC H301 C30 . .
VSC C29 C30 C28 .
VSC H291 C29 . .
VSC C28 C29 C27 .
VSC H281 C28 . .
VSC C27 C28 H271 .
VSC H271 C27 . .
VSC N21 C22 C13 .
VSC H21 N21 . .
VSC C13 N21 C11 .
VSC H131 C13 . .
VSC C14 C13 C15 .
VSC H141 C14 . .
VSC H142 C14 . .
VSC C15 C14 C20 .
VSC C20 C15 C19 .
VSC H201 C20 . .
VSC C19 C20 C18 .
VSC H191 C19 . .
VSC C18 C19 C17 .
VSC H181 C18 . .
VSC C17 C18 C16 .
VSC H171 C17 . .
VSC C16 C17 H161 .
VSC H161 C16 . .
VSC C11 C13 N10 .
VSC O12 C11 . .
VSC N10 C11 C9 .
VSC H10 N10 . .
VSC C9 N10 C32 .
VSC H91 C9 . .
VSC C1 C9 C2 .
VSC H11 C1 . .
VSC H12 C1 . .
VSC C2 C1 C3 .
VSC H21A C2 . .
VSC H22 C2 . .
VSC C3 C2 C8 .
VSC C8 C3 C7 .
VSC H81 C8 . .
VSC C7 C8 C6 .
VSC H71 C7 . .
VSC C6 C7 C5 .
VSC H61 C6 . .
VSC C5 C6 C4 .
VSC H51 C5 . .
VSC C4 C5 H41 .
VSC H41 C4 . .
VSC C32 C9 C33 .
VSC H321 C32 . .
VSC H322 C32 . .
VSC C33 C32 S34 .
VSC H331 C33 . .
VSC H332 C33 . .
VSC S34 C33 O35 .
VSC O37 S34 . .
VSC O36 S34 . .
VSC O35 S34 C36 .
VSC C36 O35 C41 .
VSC C41 C36 C40 .
VSC H411 C41 . .
VSC C40 C41 C39 .
VSC H401 C40 . .
VSC C39 C40 C38 .
VSC H391 C39 . .
VSC C38 C39 C37 .
VSC H381 C38 . .
VSC C37 C38 H371 .
VSC H371 C37 . END
VSC C26 C27 . ADD
VSC C15 C16 . ADD
VSC C3 C4 . ADD
VSC C36 C37 . 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
VSC C1 C9 single 1.524 0.020
VSC C2 C1 single 1.524 0.020
VSC H11 C1 single 1.092 0.020
VSC H12 C1 single 1.092 0.020
VSC C32 C9 single 1.524 0.020
VSC C9 N10 single 1.450 0.020
VSC H91 C9 single 1.099 0.020
VSC C33 C32 single 1.524 0.020
VSC H321 C32 single 1.092 0.020
VSC H322 C32 single 1.092 0.020
VSC S34 C33 single 1.662 0.020
VSC H331 C33 single 1.092 0.020
VSC H332 C33 single 1.092 0.020
VSC O37 S34 double 1.436 0.020
VSC O36 S34 double 1.436 0.020
VSC O35 S34 single 1.535 0.020
VSC C36 O35 single 1.370 0.020
VSC N10 C11 single 1.330 0.020
VSC H10 N10 single 1.010 0.020
VSC O12 C11 double 1.220 0.020
VSC C11 C13 single 1.500 0.020
VSC C13 N21 single 1.450 0.020
VSC C14 C13 single 1.524 0.020
VSC H131 C13 single 1.099 0.020
VSC N21 C22 single 1.330 0.020
VSC H21 N21 single 1.010 0.020
VSC O24 C22 single 1.454 0.020
VSC C22 O23 double 1.220 0.020
VSC C25 O24 single 1.426 0.020
VSC C26 C25 single 1.511 0.020
VSC H251 C25 single 1.092 0.020
VSC H252 C25 single 1.092 0.020
VSC C26 C27 double 1.390 0.020
VSC C31 C26 single 1.390 0.020
VSC C27 C28 single 1.390 0.020
VSC H271 C27 single 1.083 0.020
VSC C28 C29 double 1.390 0.020
VSC H281 C28 single 1.083 0.020
VSC C29 C30 single 1.390 0.020
VSC H291 C29 single 1.083 0.020
VSC C30 C31 double 1.390 0.020
VSC H301 C30 single 1.083 0.020
VSC H311 C31 single 1.083 0.020
VSC C15 C14 single 1.511 0.020
VSC H141 C14 single 1.092 0.020
VSC H142 C14 single 1.092 0.020
VSC C15 C16 double 1.390 0.020
VSC C20 C15 single 1.390 0.020
VSC C16 C17 single 1.390 0.020
VSC H161 C16 single 1.083 0.020
VSC C17 C18 double 1.390 0.020
VSC H171 C17 single 1.083 0.020
VSC C18 C19 single 1.390 0.020
VSC H181 C18 single 1.083 0.020
VSC C19 C20 double 1.390 0.020
VSC H191 C19 single 1.083 0.020
VSC H201 C20 single 1.083 0.020
VSC C3 C2 single 1.511 0.020
VSC H21A C2 single 1.092 0.020
VSC H22 C2 single 1.092 0.020
VSC C3 C4 double 1.390 0.020
VSC C8 C3 single 1.390 0.020
VSC C4 C5 single 1.390 0.020
VSC H41 C4 single 1.083 0.020
VSC C5 C6 double 1.390 0.020
VSC H51 C5 single 1.083 0.020
VSC C6 C7 single 1.390 0.020
VSC H61 C6 single 1.083 0.020
VSC C7 C8 double 1.390 0.020
VSC H71 C7 single 1.083 0.020
VSC H81 C8 single 1.083 0.020
VSC C36 C37 double 1.390 0.020
VSC C41 C36 single 1.390 0.020
VSC C37 C38 single 1.390 0.020
VSC H371 C37 single 1.083 0.020
VSC C38 C39 double 1.390 0.020
VSC H381 C38 single 1.083 0.020
VSC C39 C40 single 1.390 0.020
VSC H391 C39 single 1.083 0.020
VSC C40 C41 double 1.390 0.020
VSC H401 C40 single 1.083 0.020
VSC H411 C41 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
VSC O23 C22 O24 119.000 3.000
VSC O23 C22 N21 123.000 3.000
VSC O24 C22 N21 118.000 3.000
VSC C22 O24 C25 120.000 3.000
VSC O24 C25 H251 109.470 3.000
VSC O24 C25 H252 109.470 3.000
VSC O24 C25 C26 109.470 3.000
VSC H251 C25 H252 107.900 3.000
VSC H251 C25 C26 109.470 3.000
VSC H252 C25 C26 109.470 3.000
VSC C25 C26 C31 120.000 3.000
VSC C25 C26 C27 120.000 3.000
VSC C31 C26 C27 120.000 3.000
VSC C26 C31 H311 120.000 3.000
VSC C26 C31 C30 120.000 3.000
VSC H311 C31 C30 120.000 3.000
VSC C31 C30 H301 120.000 3.000
VSC C31 C30 C29 120.000 3.000
VSC H301 C30 C29 120.000 3.000
VSC C30 C29 H291 120.000 3.000
VSC C30 C29 C28 120.000 3.000
VSC H291 C29 C28 120.000 3.000
VSC C29 C28 H281 120.000 3.000
VSC C29 C28 C27 120.000 3.000
VSC H281 C28 C27 120.000 3.000
VSC C28 C27 H271 120.000 3.000
VSC C28 C27 C26 120.000 3.000
VSC H271 C27 C26 120.000 3.000
VSC C22 N21 H21 120.000 3.000
VSC C22 N21 C13 121.500 3.000
VSC H21 N21 C13 118.500 3.000
VSC N21 C13 H131 108.550 3.000
VSC N21 C13 C14 110.000 3.000
VSC N21 C13 C11 111.600 3.000
VSC H131 C13 C14 108.340 3.000
VSC H131 C13 C11 108.810 3.000
VSC C14 C13 C11 109.470 3.000
VSC C13 C14 H141 109.470 3.000
VSC C13 C14 H142 109.470 3.000
VSC C13 C14 C15 109.470 3.000
VSC H141 C14 H142 107.900 3.000
VSC H141 C14 C15 109.470 3.000
VSC H142 C14 C15 109.470 3.000
VSC C14 C15 C20 120.000 3.000
VSC C14 C15 C16 120.000 3.000
VSC C20 C15 C16 120.000 3.000
VSC C15 C20 H201 120.000 3.000
VSC C15 C20 C19 120.000 3.000
VSC H201 C20 C19 120.000 3.000
VSC C20 C19 H191 120.000 3.000
VSC C20 C19 C18 120.000 3.000
VSC H191 C19 C18 120.000 3.000
VSC C19 C18 H181 120.000 3.000
VSC C19 C18 C17 120.000 3.000
VSC H181 C18 C17 120.000 3.000
VSC C18 C17 H171 120.000 3.000
VSC C18 C17 C16 120.000 3.000
VSC H171 C17 C16 120.000 3.000
VSC C17 C16 H161 120.000 3.000
VSC C17 C16 C15 120.000 3.000
VSC H161 C16 C15 120.000 3.000
VSC C13 C11 O12 120.500 3.000
VSC C13 C11 N10 116.500 3.000
VSC O12 C11 N10 123.000 3.000
VSC C11 N10 H10 120.000 3.000
VSC C11 N10 C9 121.500 3.000
VSC H10 N10 C9 118.500 3.000
VSC N10 C9 H91 108.550 3.000
VSC N10 C9 C1 110.000 3.000
VSC N10 C9 C32 110.000 3.000
VSC H91 C9 C1 108.340 3.000
VSC H91 C9 C32 108.340 3.000
VSC C1 C9 C32 109.470 3.000
VSC C9 C1 H11 109.470 3.000
VSC C9 C1 H12 109.470 3.000
VSC C9 C1 C2 111.000 3.000
VSC H11 C1 H12 107.900 3.000
VSC H11 C1 C2 109.470 3.000
VSC H12 C1 C2 109.470 3.000
VSC C1 C2 H21A 109.470 3.000
VSC C1 C2 H22 109.470 3.000
VSC C1 C2 C3 109.470 3.000
VSC H21A C2 H22 107.900 3.000
VSC H21A C2 C3 109.470 3.000
VSC H22 C2 C3 109.470 3.000
VSC C2 C3 C8 120.000 3.000
VSC C2 C3 C4 120.000 3.000
VSC C8 C3 C4 120.000 3.000
VSC C3 C8 H81 120.000 3.000
VSC C3 C8 C7 120.000 3.000
VSC H81 C8 C7 120.000 3.000
VSC C8 C7 H71 120.000 3.000
VSC C8 C7 C6 120.000 3.000
VSC H71 C7 C6 120.000 3.000
VSC C7 C6 H61 120.000 3.000
VSC C7 C6 C5 120.000 3.000
VSC H61 C6 C5 120.000 3.000
VSC C6 C5 H51 120.000 3.000
VSC C6 C5 C4 120.000 3.000
VSC H51 C5 C4 120.000 3.000
VSC C5 C4 H41 120.000 3.000
VSC C5 C4 C3 120.000 3.000
VSC H41 C4 C3 120.000 3.000
VSC C9 C32 H321 109.470 3.000
VSC C9 C32 H322 109.470 3.000
VSC C9 C32 C33 111.000 3.000
VSC H321 C32 H322 107.900 3.000
VSC H321 C32 C33 109.470 3.000
VSC H322 C32 C33 109.470 3.000
VSC C32 C33 H331 109.470 3.000
VSC C32 C33 H332 109.470 3.000
VSC C32 C33 S34 109.500 3.000
VSC H331 C33 H332 107.900 3.000
VSC H331 C33 S34 109.500 3.000
VSC H332 C33 S34 109.500 3.000
VSC C33 S34 O37 109.500 3.000
VSC C33 S34 O36 109.500 3.000
VSC C33 S34 O35 109.500 3.000
VSC O37 S34 O36 109.500 3.000
VSC O37 S34 O35 109.500 3.000
VSC O36 S34 O35 109.500 3.000
VSC S34 O35 C36 120.000 3.000
VSC O35 C36 C41 120.000 3.000
VSC O35 C36 C37 120.000 3.000
VSC C41 C36 C37 120.000 3.000
VSC C36 C41 H411 120.000 3.000
VSC C36 C41 C40 120.000 3.000
VSC H411 C41 C40 120.000 3.000
VSC C41 C40 H401 120.000 3.000
VSC C41 C40 C39 120.000 3.000
VSC H401 C40 C39 120.000 3.000
VSC C40 C39 H391 120.000 3.000
VSC C40 C39 C38 120.000 3.000
VSC H391 C39 C38 120.000 3.000
VSC C39 C38 H381 120.000 3.000
VSC C39 C38 C37 120.000 3.000
VSC H381 C38 C37 120.000 3.000
VSC C38 C37 H371 120.000 3.000
VSC C38 C37 C36 120.000 3.000
VSC H371 C37 C36 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
VSC var_1 O23 C22 O24 C25 -0.018 20.000 1
VSC var_2 C22 O24 C25 C26 -179.994 20.000 1
VSC var_3 O24 C25 C26 C31 90.048 20.000 2
VSC CONST_1 C25 C26 C27 C28 180.000 0.000 0
VSC CONST_2 C25 C26 C31 C30 180.000 0.000 0
VSC CONST_3 C26 C31 C30 C29 0.000 0.000 0
VSC CONST_4 C31 C30 C29 C28 0.000 0.000 0
VSC CONST_5 C30 C29 C28 C27 0.000 0.000 0
VSC CONST_6 C29 C28 C27 C26 0.000 0.000 0
VSC CONST_7 O23 C22 N21 C13 0.000 0.000 0
VSC var_4 C22 N21 C13 C11 -86.744 20.000 3
VSC var_5 N21 C13 C14 C15 -79.307 20.000 3
VSC var_6 C13 C14 C15 C20 90.012 20.000 2
VSC CONST_8 C14 C15 C16 C17 180.000 0.000 0
VSC CONST_9 C14 C15 C20 C19 180.000 0.000 0
VSC CONST_10 C15 C20 C19 C18 0.000 0.000 0
VSC CONST_11 C20 C19 C18 C17 0.000 0.000 0
VSC CONST_12 C19 C18 C17 C16 0.000 0.000 0
VSC CONST_13 C18 C17 C16 C15 0.000 0.000 0
VSC var_7 N21 C13 C11 N10 142.819 20.000 3
VSC CONST_14 C13 C11 N10 C9 180.000 0.000 0
VSC var_8 C11 N10 C9 C32 -89.542 20.000 3
VSC var_9 N10 C9 C1 C2 -56.951 20.000 3
VSC var_10 C9 C1 C2 C3 177.487 20.000 3
VSC var_11 C1 C2 C3 C8 90.006 20.000 2
VSC CONST_15 C2 C3 C4 C5 180.000 0.000 0
VSC CONST_16 C2 C3 C8 C7 180.000 0.000 0
VSC CONST_17 C3 C8 C7 C6 0.000 0.000 0
VSC CONST_18 C8 C7 C6 C5 0.000 0.000 0
VSC CONST_19 C7 C6 C5 C4 0.000 0.000 0
VSC CONST_20 C6 C5 C4 C3 0.000 0.000 0
VSC var_12 N10 C9 C32 C33 56.160 20.000 3
VSC var_13 C9 C32 C33 S34 178.142 20.000 3
VSC var_14 C32 C33 S34 O35 173.175 20.000 1
VSC var_15 C33 S34 O35 C36 179.997 20.000 1
VSC var_16 S34 O35 C36 C41 120.039 20.000 1
VSC CONST_21 O35 C36 C37 C38 180.000 0.000 0
VSC CONST_22 O35 C36 C41 C40 180.000 0.000 0
VSC CONST_23 C36 C41 C40 C39 0.000 0.000 0
VSC CONST_24 C41 C40 C39 C38 0.000 0.000 0
VSC CONST_25 C40 C39 C38 C37 0.000 0.000 0
VSC CONST_26 C39 C38 C37 C36 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
VSC chir_01 C9 C1 C32 N10 negativ
VSC chir_02 S34 C33 O37 O36 positiv
VSC chir_03 C13 C11 N21 C14 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
VSC plan-1 N10 0.020
VSC plan-1 C9 0.020
VSC plan-1 C11 0.020
VSC plan-1 H10 0.020
VSC plan-2 C11 0.020
VSC plan-2 N10 0.020
VSC plan-2 O12 0.020
VSC plan-2 C13 0.020
VSC plan-2 H10 0.020
VSC plan-3 N21 0.020
VSC plan-3 C13 0.020
VSC plan-3 C22 0.020
VSC plan-3 H21 0.020
VSC plan-4 C22 0.020
VSC plan-4 N21 0.020
VSC plan-4 O24 0.020
VSC plan-4 O23 0.020
VSC plan-4 H21 0.020
VSC plan-5 C26 0.020
VSC plan-5 C25 0.020
VSC plan-5 C27 0.020
VSC plan-5 C31 0.020
VSC plan-5 C28 0.020
VSC plan-5 C29 0.020
VSC plan-5 C30 0.020
VSC plan-5 H271 0.020
VSC plan-5 H281 0.020
VSC plan-5 H291 0.020
VSC plan-5 H301 0.020
VSC plan-5 H311 0.020
VSC plan-6 C15 0.020
VSC plan-6 C14 0.020
VSC plan-6 C16 0.020
VSC plan-6 C20 0.020
VSC plan-6 C17 0.020
VSC plan-6 C18 0.020
VSC plan-6 C19 0.020
VSC plan-6 H161 0.020
VSC plan-6 H171 0.020
VSC plan-6 H181 0.020
VSC plan-6 H191 0.020
VSC plan-6 H201 0.020
VSC plan-7 C3 0.020
VSC plan-7 C2 0.020
VSC plan-7 C4 0.020
VSC plan-7 C8 0.020
VSC plan-7 C5 0.020
VSC plan-7 C6 0.020
VSC plan-7 C7 0.020
VSC plan-7 H41 0.020
VSC plan-7 H51 0.020
VSC plan-7 H61 0.020
VSC plan-7 H71 0.020
VSC plan-7 H81 0.020
VSC plan-8 C36 0.020
VSC plan-8 O35 0.020
VSC plan-8 C37 0.020
VSC plan-8 C41 0.020
VSC plan-8 C38 0.020
VSC plan-8 C39 0.020
VSC plan-8 C40 0.020
VSC plan-8 H371 0.020
VSC plan-8 H381 0.020
VSC plan-8 H391 0.020
VSC plan-8 H401 0.020
VSC plan-8 H411 0.020
# ------------------------------------------------------
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