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
|
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
VDA VDA '(1R,2R,3R,5Z)-17-{(1S)-1-[(2-ethyl-2' non-polymer 80 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VDA
#
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
VDA O5 O OH1 0.000 0.000 0.000 0.000
VDA HO5 H H 0.000 0.857 -0.061 0.443
VDA C31 C CH2 0.000 -0.116 1.273 -0.641
VDA H31 H H 0.000 0.684 1.383 -1.376
VDA H31A H H 0.000 -0.033 2.065 0.107
VDA C30 C CH2 0.000 -1.473 1.369 -1.341
VDA H30 H H 0.000 -1.590 0.526 -2.025
VDA H30A H H 0.000 -1.526 2.303 -1.905
VDA O4 O O2 0.000 -2.515 1.341 -0.364
VDA C2 C CH1 0.000 -3.831 1.427 -0.916
VDA H2 H H 0.000 -3.838 0.972 -1.916
VDA C3 C CH1 0.000 -4.243 2.895 -1.023
VDA H3 H H 0.000 -3.501 3.441 -1.621
VDA O2 O OH1 0.000 -4.315 3.467 0.284
VDA HO2 H H 0.000 -4.577 4.395 0.215
VDA C4 C CH2 0.000 -5.615 2.990 -1.700
VDA H4 H H 0.000 -5.547 2.639 -2.731
VDA H4A H H 0.000 -5.963 4.026 -1.692
VDA C5 C C 0.000 -6.590 2.124 -0.934
VDA C10 C CH2 0.000 -6.204 0.690 -0.649
VDA H10 H H 0.000 -6.185 0.119 -1.580
VDA H10A H H 0.000 -6.924 0.241 0.038
VDA C1 C CH1 0.000 -4.811 0.677 -0.011
VDA H1 H H 0.000 -4.853 1.170 0.970
VDA O1 O OH1 0.000 -4.373 -0.673 0.152
VDA HO1 H H 0.000 -4.993 -1.145 0.724
VDA C6 C C1 0.000 -7.756 2.611 -0.522
VDA H6 H H 0.000 -7.977 3.657 -0.647
VDA C7 C C1 0.000 -8.745 1.719 0.105
VDA H7 H H 0.000 -8.494 0.691 0.305
VDA C8 C C 0.000 -9.949 2.184 0.424
VDA C14 C CH1 0.000 -11.008 1.329 1.059
VDA H14 H H 0.000 -11.297 1.705 2.051
VDA C15 C CH2 0.000 -10.784 -0.185 1.065
VDA H15 H H 0.000 -10.336 -0.543 1.995
VDA H15A H H 0.000 -10.186 -0.528 0.219
VDA C16 C C1 0.000 -12.204 -0.729 0.940
VDA H16 H H 0.000 -12.515 -1.712 1.250
VDA C17 C C 0.000 -12.996 0.174 0.400
VDA C13 C CT 0.000 -12.192 1.368 0.059
VDA C18 C CH3 0.000 -11.594 1.110 -1.325
VDA H18B H H 0.000 -11.191 0.131 -1.360
VDA H18A H H 0.000 -12.350 1.206 -2.061
VDA H18 H H 0.000 -10.826 1.814 -1.516
VDA C12 C CH2 0.000 -12.760 2.757 0.046
VDA H12 H H 0.000 -12.979 3.089 1.063
VDA H12A H H 0.000 -13.674 2.790 -0.551
VDA C11 C CH2 0.000 -11.701 3.682 -0.581
VDA H11 H H 0.000 -12.088 4.703 -0.563
VDA H11A H H 0.000 -11.549 3.370 -1.617
VDA C9 C CH2 0.000 -10.373 3.625 0.170
VDA H9A H H 0.000 -10.490 4.145 1.124
VDA H9 H H 0.000 -9.612 4.131 -0.428
VDA C20 C CH1 0.000 -14.475 0.010 0.156
VDA H20 H H 0.000 -14.706 0.273 -0.886
VDA C21 C CH3 0.000 -15.253 0.932 1.098
VDA H21B H H 0.000 -14.974 1.939 0.919
VDA H21A H H 0.000 -16.292 0.819 0.927
VDA H21 H H 0.000 -15.032 0.680 2.103
VDA S22 S S2 0.000 -14.952 -1.712 0.465
VDA C23 C CH2 0.000 -16.699 -1.745 -0.021
VDA H23 H H 0.000 -16.789 -1.466 -1.073
VDA H23A H H 0.000 -17.261 -1.037 0.591
VDA C25 C CT 0.000 -17.259 -3.154 0.183
VDA O3 O OH1 0.000 -17.249 -3.474 1.576
VDA HO3 H H 0.000 -17.795 -2.836 2.056
VDA C27 C CH2 0.000 -16.395 -4.162 -0.577
VDA H27 H H 0.000 -15.371 -4.119 -0.201
VDA H27A H H 0.000 -16.401 -3.916 -1.641
VDA C28 C CH3 0.000 -16.956 -5.571 -0.375
VDA H28B H H 0.000 -17.916 -5.641 -0.819
VDA H28A H H 0.000 -16.309 -6.281 -0.825
VDA H28 H H 0.000 -17.034 -5.779 0.662
VDA C26 C CH2 0.000 -18.695 -3.214 -0.342
VDA H26 H H 0.000 -19.111 -4.205 -0.149
VDA H26A H H 0.000 -18.697 -3.023 -1.417
VDA C29 C CH3 0.000 -19.542 -2.156 0.367
VDA H29B H H 0.000 -19.193 -1.188 0.111
VDA H29A H H 0.000 -20.556 -2.252 0.070
VDA H29 H H 0.000 -19.472 -2.287 1.417
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
VDA O5 n/a C31 START
VDA HO5 O5 . .
VDA C31 O5 C30 .
VDA H31 C31 . .
VDA H31A C31 . .
VDA C30 C31 O4 .
VDA H30 C30 . .
VDA H30A C30 . .
VDA O4 C30 C2 .
VDA C2 O4 C3 .
VDA H2 C2 . .
VDA C3 C2 C4 .
VDA H3 C3 . .
VDA O2 C3 HO2 .
VDA HO2 O2 . .
VDA C4 C3 C5 .
VDA H4 C4 . .
VDA H4A C4 . .
VDA C5 C4 C6 .
VDA C10 C5 C1 .
VDA H10 C10 . .
VDA H10A C10 . .
VDA C1 C10 O1 .
VDA H1 C1 . .
VDA O1 C1 HO1 .
VDA HO1 O1 . .
VDA C6 C5 C7 .
VDA H6 C6 . .
VDA C7 C6 C8 .
VDA H7 C7 . .
VDA C8 C7 C14 .
VDA C14 C8 C15 .
VDA H14 C14 . .
VDA C15 C14 C16 .
VDA H15 C15 . .
VDA H15A C15 . .
VDA C16 C15 C17 .
VDA H16 C16 . .
VDA C17 C16 C20 .
VDA C13 C17 C12 .
VDA C18 C13 H18 .
VDA H18B C18 . .
VDA H18A C18 . .
VDA H18 C18 . .
VDA C12 C13 C11 .
VDA H12 C12 . .
VDA H12A C12 . .
VDA C11 C12 C9 .
VDA H11 C11 . .
VDA H11A C11 . .
VDA C9 C11 H9 .
VDA H9A C9 . .
VDA H9 C9 . .
VDA C20 C17 S22 .
VDA H20 C20 . .
VDA C21 C20 H21 .
VDA H21B C21 . .
VDA H21A C21 . .
VDA H21 C21 . .
VDA S22 C20 C23 .
VDA C23 S22 C25 .
VDA H23 C23 . .
VDA H23A C23 . .
VDA C25 C23 C26 .
VDA O3 C25 HO3 .
VDA HO3 O3 . .
VDA C27 C25 C28 .
VDA H27 C27 . .
VDA H27A C27 . .
VDA C28 C27 H28 .
VDA H28B C28 . .
VDA H28A C28 . .
VDA H28 C28 . .
VDA C26 C25 C29 .
VDA H26 C26 . .
VDA H26A C26 . .
VDA C29 C26 H29 .
VDA H29B C29 . .
VDA H29A C29 . .
VDA H29 C29 . END
VDA C1 C2 . ADD
VDA C8 C9 . ADD
VDA C13 C14 . 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
VDA O2 C3 single 1.432 0.020
VDA C1 C2 single 1.524 0.020
VDA C1 C10 single 1.524 0.020
VDA O1 C1 single 1.432 0.020
VDA C3 C2 single 1.524 0.020
VDA C2 O4 single 1.426 0.020
VDA C4 C3 single 1.524 0.020
VDA C5 C4 single 1.510 0.020
VDA C6 C5 double 1.340 0.020
VDA C10 C5 single 1.510 0.020
VDA C7 C6 single 1.460 0.020
VDA C8 C7 double 1.340 0.020
VDA C8 C9 single 1.510 0.020
VDA C14 C8 single 1.500 0.020
VDA C9 C11 single 1.524 0.020
VDA C11 C12 single 1.524 0.020
VDA C12 C13 single 1.524 0.020
VDA C13 C14 single 1.524 0.020
VDA C13 C17 single 1.507 0.020
VDA C18 C13 single 1.524 0.020
VDA C15 C14 single 1.524 0.020
VDA C16 C15 single 1.510 0.020
VDA C17 C16 double 1.340 0.020
VDA C20 C17 single 1.500 0.020
VDA C21 C20 single 1.524 0.020
VDA S22 C20 single 1.765 0.020
VDA C23 S22 single 1.762 0.020
VDA C25 C23 single 1.524 0.020
VDA O3 C25 single 1.432 0.020
VDA C26 C25 single 1.524 0.020
VDA C27 C25 single 1.524 0.020
VDA C29 C26 single 1.513 0.020
VDA C28 C27 single 1.513 0.020
VDA O4 C30 single 1.426 0.020
VDA C30 C31 single 1.524 0.020
VDA C31 O5 single 1.432 0.020
VDA HO2 O2 single 0.967 0.020
VDA H1 C1 single 1.099 0.020
VDA H2 C2 single 1.099 0.020
VDA H3 C3 single 1.099 0.020
VDA H4 C4 single 1.092 0.020
VDA H4A C4 single 1.092 0.020
VDA H6 C6 single 1.077 0.020
VDA H7 C7 single 1.077 0.020
VDA H9 C9 single 1.092 0.020
VDA H9A C9 single 1.092 0.020
VDA H10 C10 single 1.092 0.020
VDA H10A C10 single 1.092 0.020
VDA H11 C11 single 1.092 0.020
VDA H11A C11 single 1.092 0.020
VDA H12 C12 single 1.092 0.020
VDA H12A C12 single 1.092 0.020
VDA H14 C14 single 1.099 0.020
VDA H15 C15 single 1.092 0.020
VDA H15A C15 single 1.092 0.020
VDA H16 C16 single 1.077 0.020
VDA H18 C18 single 1.059 0.020
VDA H18A C18 single 1.059 0.020
VDA H18B C18 single 1.059 0.020
VDA H20 C20 single 1.099 0.020
VDA H21 C21 single 1.059 0.020
VDA H21A C21 single 1.059 0.020
VDA H21B C21 single 1.059 0.020
VDA H23 C23 single 1.092 0.020
VDA H23A C23 single 1.092 0.020
VDA HO3 O3 single 0.967 0.020
VDA H26 C26 single 1.092 0.020
VDA H26A C26 single 1.092 0.020
VDA H27 C27 single 1.092 0.020
VDA H27A C27 single 1.092 0.020
VDA HO1 O1 single 0.967 0.020
VDA H30 C30 single 1.092 0.020
VDA H30A C30 single 1.092 0.020
VDA H31 C31 single 1.092 0.020
VDA H31A C31 single 1.092 0.020
VDA HO5 O5 single 0.967 0.020
VDA H29 C29 single 1.059 0.020
VDA H29A C29 single 1.059 0.020
VDA H29B C29 single 1.059 0.020
VDA H28 C28 single 1.059 0.020
VDA H28A C28 single 1.059 0.020
VDA H28B C28 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
VDA HO5 O5 C31 109.470 3.000
VDA O5 C31 H31 109.470 3.000
VDA O5 C31 H31A 109.470 3.000
VDA O5 C31 C30 109.470 3.000
VDA H31 C31 H31A 107.900 3.000
VDA H31 C31 C30 109.470 3.000
VDA H31A C31 C30 109.470 3.000
VDA C31 C30 H30 109.470 3.000
VDA C31 C30 H30A 109.470 3.000
VDA C31 C30 O4 109.470 3.000
VDA H30 C30 H30A 107.900 3.000
VDA H30 C30 O4 109.470 3.000
VDA H30A C30 O4 109.470 3.000
VDA C30 O4 C2 111.800 3.000
VDA O4 C2 H2 109.470 3.000
VDA O4 C2 C3 109.470 3.000
VDA O4 C2 C1 109.470 3.000
VDA H2 C2 C3 108.340 3.000
VDA H2 C2 C1 108.340 3.000
VDA C3 C2 C1 111.000 3.000
VDA C2 C3 H3 108.340 3.000
VDA C2 C3 O2 109.470 3.000
VDA C2 C3 C4 111.000 3.000
VDA H3 C3 O2 109.470 3.000
VDA H3 C3 C4 108.340 3.000
VDA O2 C3 C4 109.470 3.000
VDA C3 O2 HO2 109.470 3.000
VDA C3 C4 H4 109.470 3.000
VDA C3 C4 H4A 109.470 3.000
VDA C3 C4 C5 109.470 3.000
VDA H4 C4 H4A 107.900 3.000
VDA H4 C4 C5 109.470 3.000
VDA H4A C4 C5 109.470 3.000
VDA C4 C5 C10 120.000 3.000
VDA C4 C5 C6 120.000 3.000
VDA C10 C5 C6 120.000 3.000
VDA C5 C10 H10 109.470 3.000
VDA C5 C10 H10A 109.470 3.000
VDA C5 C10 C1 109.470 3.000
VDA H10 C10 H10A 107.900 3.000
VDA H10 C10 C1 109.470 3.000
VDA H10A C10 C1 109.470 3.000
VDA C10 C1 H1 108.340 3.000
VDA C10 C1 O1 109.470 3.000
VDA C10 C1 C2 111.000 3.000
VDA H1 C1 O1 109.470 3.000
VDA H1 C1 C2 108.340 3.000
VDA O1 C1 C2 109.470 3.000
VDA C1 O1 HO1 109.470 3.000
VDA C5 C6 H6 120.000 3.000
VDA C5 C6 C7 120.000 3.000
VDA H6 C6 C7 120.000 3.000
VDA C6 C7 H7 120.000 3.000
VDA C6 C7 C8 120.000 3.000
VDA H7 C7 C8 120.000 3.000
VDA C7 C8 C14 120.000 3.000
VDA C7 C8 C9 120.000 3.000
VDA C14 C8 C9 120.000 3.000
VDA C8 C14 H14 108.810 3.000
VDA C8 C14 C15 109.470 3.000
VDA C8 C14 C13 109.470 3.000
VDA H14 C14 C15 108.340 3.000
VDA H14 C14 C13 108.340 3.000
VDA C15 C14 C13 111.000 3.000
VDA C14 C15 H15 109.470 3.000
VDA C14 C15 H15A 109.470 3.000
VDA C14 C15 C16 109.470 3.000
VDA H15 C15 H15A 107.900 3.000
VDA H15 C15 C16 109.470 3.000
VDA H15A C15 C16 109.470 3.000
VDA C15 C16 H16 120.000 3.000
VDA C15 C16 C17 120.500 3.000
VDA H16 C16 C17 120.000 3.000
VDA C16 C17 C13 120.000 3.000
VDA C16 C17 C20 120.000 3.000
VDA C13 C17 C20 120.000 3.000
VDA C17 C13 C18 109.470 3.000
VDA C17 C13 C12 109.470 3.000
VDA C17 C13 C14 109.470 3.000
VDA C18 C13 C12 111.000 3.000
VDA C18 C13 C14 111.000 3.000
VDA C12 C13 C14 111.000 3.000
VDA C13 C18 H18B 109.470 3.000
VDA C13 C18 H18A 109.470 3.000
VDA C13 C18 H18 109.470 3.000
VDA H18B C18 H18A 109.470 3.000
VDA H18B C18 H18 109.470 3.000
VDA H18A C18 H18 109.470 3.000
VDA C13 C12 H12 109.470 3.000
VDA C13 C12 H12A 109.470 3.000
VDA C13 C12 C11 111.000 3.000
VDA H12 C12 H12A 107.900 3.000
VDA H12 C12 C11 109.470 3.000
VDA H12A C12 C11 109.470 3.000
VDA C12 C11 H11 109.470 3.000
VDA C12 C11 H11A 109.470 3.000
VDA C12 C11 C9 111.000 3.000
VDA H11 C11 H11A 107.900 3.000
VDA H11 C11 C9 109.470 3.000
VDA H11A C11 C9 109.470 3.000
VDA C11 C9 H9A 109.470 3.000
VDA C11 C9 H9 109.470 3.000
VDA C11 C9 C8 109.470 3.000
VDA H9A C9 H9 107.900 3.000
VDA H9A C9 C8 109.470 3.000
VDA H9 C9 C8 109.470 3.000
VDA C17 C20 H20 108.810 3.000
VDA C17 C20 C21 109.470 3.000
VDA C17 C20 S22 109.500 3.000
VDA H20 C20 C21 108.340 3.000
VDA H20 C20 S22 109.500 3.000
VDA C21 C20 S22 109.500 3.000
VDA C20 C21 H21B 109.470 3.000
VDA C20 C21 H21A 109.470 3.000
VDA C20 C21 H21 109.470 3.000
VDA H21B C21 H21A 109.470 3.000
VDA H21B C21 H21 109.470 3.000
VDA H21A C21 H21 109.470 3.000
VDA C20 S22 C23 103.020 3.000
VDA S22 C23 H23 109.500 3.000
VDA S22 C23 H23A 109.500 3.000
VDA S22 C23 C25 109.500 3.000
VDA H23 C23 H23A 107.900 3.000
VDA H23 C23 C25 109.470 3.000
VDA H23A C23 C25 109.470 3.000
VDA C23 C25 O3 109.470 3.000
VDA C23 C25 C27 111.000 3.000
VDA C23 C25 C26 111.000 3.000
VDA O3 C25 C27 109.470 3.000
VDA O3 C25 C26 109.470 3.000
VDA C27 C25 C26 111.000 3.000
VDA C25 O3 HO3 109.470 3.000
VDA C25 C27 H27 109.470 3.000
VDA C25 C27 H27A 109.470 3.000
VDA C25 C27 C28 111.000 3.000
VDA H27 C27 H27A 107.900 3.000
VDA H27 C27 C28 109.470 3.000
VDA H27A C27 C28 109.470 3.000
VDA C27 C28 H28B 109.470 3.000
VDA C27 C28 H28A 109.470 3.000
VDA C27 C28 H28 109.470 3.000
VDA H28B C28 H28A 109.470 3.000
VDA H28B C28 H28 109.470 3.000
VDA H28A C28 H28 109.470 3.000
VDA C25 C26 H26 109.470 3.000
VDA C25 C26 H26A 109.470 3.000
VDA C25 C26 C29 111.000 3.000
VDA H26 C26 H26A 107.900 3.000
VDA H26 C26 C29 109.470 3.000
VDA H26A C26 C29 109.470 3.000
VDA C26 C29 H29B 109.470 3.000
VDA C26 C29 H29A 109.470 3.000
VDA C26 C29 H29 109.470 3.000
VDA H29B C29 H29A 109.470 3.000
VDA H29B C29 H29 109.470 3.000
VDA H29A C29 H29 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
VDA var_1 HO5 O5 C31 C30 -179.989 20.000 1
VDA var_2 O5 C31 C30 O4 65.001 20.000 3
VDA var_3 C31 C30 O4 C2 179.982 20.000 1
VDA var_4 C30 O4 C2 C3 -89.623 20.000 1
VDA var_5 O4 C2 C3 C4 180.000 20.000 3
VDA var_6 C2 C3 O2 HO2 -179.951 20.000 1
VDA var_7 C2 C3 C4 C5 60.000 20.000 3
VDA var_8 C3 C4 C5 C6 120.000 20.000 3
VDA var_9 C4 C5 C10 C1 60.000 20.000 3
VDA var_10 C5 C10 C1 O1 180.000 20.000 3
VDA var_11 C10 C1 C2 O4 180.000 20.000 3
VDA var_12 C10 C1 O1 HO1 -60.026 20.000 1
VDA CONST_1 C4 C5 C6 C7 174.013 0.000 0
VDA var_13 C5 C6 C7 C8 -174.894 20.000 1
VDA CONST_2 C6 C7 C8 C14 179.694 0.000 0
VDA var_14 C7 C8 C9 C11 120.000 20.000 3
VDA var_15 C7 C8 C14 C15 0.000 20.000 3
VDA var_16 C8 C14 C15 C16 -150.000 20.000 3
VDA var_17 C14 C15 C16 C17 30.000 20.000 1
VDA var_18 C15 C16 C17 C20 180.000 20.000 1
VDA var_19 C16 C17 C13 C12 -150.000 20.000 1
VDA var_20 C17 C13 C14 C8 150.000 20.000 1
VDA var_21 C17 C13 C18 H18 -166.057 20.000 1
VDA var_22 C17 C13 C12 C11 180.000 20.000 1
VDA var_23 C13 C12 C11 C9 -60.000 20.000 3
VDA var_24 C12 C11 C9 C8 60.000 20.000 3
VDA var_25 C16 C17 C20 S22 -9.255 20.000 3
VDA var_26 C17 C20 C21 H21 -60.047 20.000 3
VDA var_27 C17 C20 S22 C23 -174.982 20.000 1
VDA var_28 C20 S22 C23 C25 179.989 20.000 1
VDA var_29 S22 C23 C25 C26 -175.030 20.000 1
VDA var_30 C23 C25 O3 HO3 59.974 20.000 1
VDA var_31 C23 C25 C27 C28 -179.915 20.000 1
VDA var_32 C25 C27 C28 H28 -54.820 20.000 3
VDA var_33 C23 C25 C26 C29 -57.053 20.000 1
VDA var_34 C25 C26 C29 H29 -54.921 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
VDA chir_01 C1 C2 C10 O1 negativ
VDA chir_02 C2 C1 C3 O4 negativ
VDA chir_03 C3 O2 C2 C4 negativ
VDA chir_04 C13 C12 C14 C17 negativ
VDA chir_05 C14 C8 C13 C15 negativ
VDA chir_06 C20 C17 C21 S22 positiv
VDA chir_07 C25 C23 O3 C26 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
VDA plan-1 C5 0.020
VDA plan-1 C4 0.020
VDA plan-1 C6 0.020
VDA plan-1 C10 0.020
VDA plan-1 C7 0.020
VDA plan-1 H6 0.020
VDA plan-1 H7 0.020
VDA plan-2 C7 0.020
VDA plan-2 C6 0.020
VDA plan-2 C8 0.020
VDA plan-2 H7 0.020
VDA plan-2 C9 0.020
VDA plan-2 C14 0.020
VDA plan-2 H6 0.020
VDA plan-3 C16 0.020
VDA plan-3 C15 0.020
VDA plan-3 C17 0.020
VDA plan-3 H16 0.020
VDA plan-4 C17 0.020
VDA plan-4 C13 0.020
VDA plan-4 C16 0.020
VDA plan-4 C20 0.020
VDA plan-4 H16 0.020
# ------------------------------------------------------
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