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
|
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
VDZ VDZ '5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXY' non-polymer 74 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VDZ
#
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
VDZ O3 O OH1 0.000 0.000 0.000 0.000
VDZ HO3 H H 0.000 0.277 -0.370 0.849
VDZ C25 C CT 0.000 -0.771 -0.970 -0.713
VDZ C26 C CH3 0.000 0.077 -2.220 -0.953
VDZ H263 H H 0.000 0.934 -1.963 -1.521
VDZ H262 H H 0.000 0.381 -2.626 -0.023
VDZ H261 H H 0.000 -0.494 -2.939 -1.482
VDZ C27 C CH3 0.000 -1.209 -0.384 -2.057
VDZ H273 H H 0.000 -0.353 -0.126 -2.627
VDZ H272 H H 0.000 -1.780 -1.102 -2.587
VDZ H271 H H 0.000 -1.797 0.481 -1.892
VDZ C24 C CH2 0.000 -2.007 -1.342 0.109
VDZ H241 H H 0.000 -1.696 -1.678 1.100
VDZ H242 H H 0.000 -2.548 -2.147 -0.394
VDZ C23 C CH2 0.000 -2.917 -0.119 0.244
VDZ H231 H H 0.000 -3.225 0.216 -0.749
VDZ H232 H H 0.000 -2.374 0.684 0.746
VDZ C22 C CH2 0.000 -4.153 -0.493 1.064
VDZ H221 H H 0.000 -3.843 -0.829 2.056
VDZ H222 H H 0.000 -4.694 -1.297 0.561
VDZ C20 C CH1 0.000 -5.063 0.730 1.199
VDZ H20 H H 0.000 -5.303 1.120 0.200
VDZ C21 C CH3 0.000 -4.348 1.812 2.012
VDZ H213 H H 0.000 -3.453 2.091 1.519
VDZ H212 H H 0.000 -4.978 2.659 2.106
VDZ H211 H H 0.000 -4.117 1.437 2.975
VDZ C17 C CH1 0.000 -6.356 0.327 1.912
VDZ H17 H H 0.000 -6.133 -0.055 2.919
VDZ C13 C CT 0.000 -7.101 -0.723 1.103
VDZ C18 C CH3 0.000 -6.897 -0.447 -0.388
VDZ H183 H H 0.000 -7.092 0.575 -0.589
VDZ H182 H H 0.000 -5.897 -0.674 -0.657
VDZ H181 H H 0.000 -7.559 -1.050 -0.954
VDZ C12 C CH2 0.000 -6.839 -2.181 1.379
VDZ H121 H H 0.000 -7.161 -2.435 2.392
VDZ H122 H H 0.000 -5.774 -2.398 1.272
VDZ C11 C CH2 0.000 -7.639 -3.011 0.363
VDZ H111 H H 0.000 -7.457 -4.069 0.566
VDZ H112 H H 0.000 -7.278 -2.767 -0.639
VDZ C9 C CH2 0.000 -9.137 -2.725 0.450
VDZ H92 H H 0.000 -9.527 -3.164 1.371
VDZ H91 H H 0.000 -9.634 -3.182 -0.408
VDZ C16 C CH2 0.000 -7.324 1.536 1.996
VDZ H161 H H 0.000 -6.914 2.402 1.472
VDZ H162 H H 0.000 -7.527 1.804 3.035
VDZ C15 C CH2 0.000 -8.643 1.087 1.307
VDZ H151 H H 0.000 -8.681 1.361 0.251
VDZ H152 H H 0.000 -9.533 1.468 1.812
VDZ C14 C CH1 0.000 -8.592 -0.436 1.439
VDZ H14 H H 0.000 -8.826 -0.746 2.468
VDZ C8 C C 0.000 -9.399 -1.225 0.450
VDZ C7 C C1 0.000 -10.279 -0.657 -0.366
VDZ H7 H H 0.000 -10.594 -1.168 -1.260
VDZ C6 C C1 0.000 -10.825 0.672 -0.048
VDZ H6 H H 0.000 -10.591 1.139 0.893
VDZ C5 C C 0.000 -11.607 1.295 -0.923
VDZ C10 C CH2 0.000 -12.055 2.718 -0.677
VDZ H101 H H 0.000 -11.638 3.374 -1.444
VDZ H102 H H 0.000 -11.714 3.047 0.307
VDZ C1 C CH1 0.000 -13.582 2.772 -0.733
VDZ H1 H H 0.000 -14.001 2.266 0.148
VDZ O1 O OH1 0.000 -14.019 4.133 -0.756
VDZ HO1 H H 0.000 -14.984 4.160 -0.803
VDZ C4 C CH2 0.000 -12.070 0.593 -2.178
VDZ H41 H H 0.000 -11.739 -0.448 -2.164
VDZ H42 H H 0.000 -11.657 1.093 -3.057
VDZ C3 C CH1 0.000 -13.602 0.644 -2.232
VDZ H3 H H 0.000 -13.948 0.314 -3.221
VDZ O2 O OH1 0.000 -14.146 -0.210 -1.224
VDZ HO2 H H 0.000 -15.111 -0.176 -1.260
VDZ C2 C C 0.000 -14.045 2.069 -1.989
VDZ C28 C C2 0.000 -14.817 2.683 -2.851
VDZ H282 H H 0.000 -15.125 3.696 -2.666
VDZ H281 H H 0.000 -15.139 2.171 -3.740
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
VDZ O3 n/a C25 START
VDZ HO3 O3 . .
VDZ C25 O3 C24 .
VDZ C26 C25 H261 .
VDZ H263 C26 . .
VDZ H262 C26 . .
VDZ H261 C26 . .
VDZ C27 C25 H271 .
VDZ H273 C27 . .
VDZ H272 C27 . .
VDZ H271 C27 . .
VDZ C24 C25 C23 .
VDZ H241 C24 . .
VDZ H242 C24 . .
VDZ C23 C24 C22 .
VDZ H231 C23 . .
VDZ H232 C23 . .
VDZ C22 C23 C20 .
VDZ H221 C22 . .
VDZ H222 C22 . .
VDZ C20 C22 C17 .
VDZ H20 C20 . .
VDZ C21 C20 H211 .
VDZ H213 C21 . .
VDZ H212 C21 . .
VDZ H211 C21 . .
VDZ C17 C20 C16 .
VDZ H17 C17 . .
VDZ C13 C17 C12 .
VDZ C18 C13 H181 .
VDZ H183 C18 . .
VDZ H182 C18 . .
VDZ H181 C18 . .
VDZ C12 C13 C11 .
VDZ H121 C12 . .
VDZ H122 C12 . .
VDZ C11 C12 C9 .
VDZ H111 C11 . .
VDZ H112 C11 . .
VDZ C9 C11 H91 .
VDZ H92 C9 . .
VDZ H91 C9 . .
VDZ C16 C17 C15 .
VDZ H161 C16 . .
VDZ H162 C16 . .
VDZ C15 C16 C14 .
VDZ H151 C15 . .
VDZ H152 C15 . .
VDZ C14 C15 C8 .
VDZ H14 C14 . .
VDZ C8 C14 C7 .
VDZ C7 C8 C6 .
VDZ H7 C7 . .
VDZ C6 C7 C5 .
VDZ H6 C6 . .
VDZ C5 C6 C4 .
VDZ C10 C5 C1 .
VDZ H101 C10 . .
VDZ H102 C10 . .
VDZ C1 C10 O1 .
VDZ H1 C1 . .
VDZ O1 C1 HO1 .
VDZ HO1 O1 . .
VDZ C4 C5 C3 .
VDZ H41 C4 . .
VDZ H42 C4 . .
VDZ C3 C4 C2 .
VDZ H3 C3 . .
VDZ O2 C3 HO2 .
VDZ HO2 O2 . .
VDZ C2 C3 C28 .
VDZ C28 C2 H281 .
VDZ H282 C28 . .
VDZ H281 C28 . END
VDZ C1 C2 . ADD
VDZ C8 C9 . ADD
VDZ C14 C13 . 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
VDZ O1 C1 single 1.432 0.020
VDZ HO1 O1 single 0.967 0.020
VDZ C1 C2 single 1.500 0.020
VDZ C1 C10 single 1.524 0.020
VDZ H1 C1 single 1.099 0.020
VDZ C28 C2 double 1.320 0.020
VDZ C2 C3 single 1.500 0.020
VDZ H281 C28 single 1.077 0.020
VDZ H282 C28 single 1.077 0.020
VDZ O2 C3 single 1.432 0.020
VDZ C3 C4 single 1.524 0.020
VDZ H3 C3 single 1.099 0.020
VDZ HO2 O2 single 0.967 0.020
VDZ C4 C5 single 1.510 0.020
VDZ H41 C4 single 1.092 0.020
VDZ H42 C4 single 1.092 0.020
VDZ C10 C5 single 1.510 0.020
VDZ H101 C10 single 1.092 0.020
VDZ H102 C10 single 1.092 0.020
VDZ C5 C6 double 1.340 0.020
VDZ C6 C7 single 1.460 0.020
VDZ H6 C6 single 1.077 0.020
VDZ C7 C8 double 1.340 0.020
VDZ H7 C7 single 1.077 0.020
VDZ C8 C9 single 1.510 0.020
VDZ C8 C14 single 1.500 0.020
VDZ C9 C11 single 1.524 0.020
VDZ H91 C9 single 1.092 0.020
VDZ H92 C9 single 1.092 0.020
VDZ C11 C12 single 1.524 0.020
VDZ H111 C11 single 1.092 0.020
VDZ H112 C11 single 1.092 0.020
VDZ C14 C13 single 1.524 0.020
VDZ C14 C15 single 1.524 0.020
VDZ H14 C14 single 1.099 0.020
VDZ C12 C13 single 1.524 0.020
VDZ C18 C13 single 1.524 0.020
VDZ C13 C17 single 1.524 0.020
VDZ H121 C12 single 1.092 0.020
VDZ H122 C12 single 1.092 0.020
VDZ H181 C18 single 1.059 0.020
VDZ H182 C18 single 1.059 0.020
VDZ H183 C18 single 1.059 0.020
VDZ C15 C16 single 1.524 0.020
VDZ H151 C15 single 1.092 0.020
VDZ H152 C15 single 1.092 0.020
VDZ C16 C17 single 1.524 0.020
VDZ H161 C16 single 1.092 0.020
VDZ H162 C16 single 1.092 0.020
VDZ C17 C20 single 1.524 0.020
VDZ H17 C17 single 1.099 0.020
VDZ C21 C20 single 1.524 0.020
VDZ C20 C22 single 1.524 0.020
VDZ H20 C20 single 1.099 0.020
VDZ H211 C21 single 1.059 0.020
VDZ H212 C21 single 1.059 0.020
VDZ H213 C21 single 1.059 0.020
VDZ C22 C23 single 1.524 0.020
VDZ H221 C22 single 1.092 0.020
VDZ H222 C22 single 1.092 0.020
VDZ C23 C24 single 1.524 0.020
VDZ H231 C23 single 1.092 0.020
VDZ H232 C23 single 1.092 0.020
VDZ C24 C25 single 1.524 0.020
VDZ H241 C24 single 1.092 0.020
VDZ H242 C24 single 1.092 0.020
VDZ C26 C25 single 1.524 0.020
VDZ C27 C25 single 1.524 0.020
VDZ C25 O3 single 1.432 0.020
VDZ H261 C26 single 1.059 0.020
VDZ H262 C26 single 1.059 0.020
VDZ H263 C26 single 1.059 0.020
VDZ H271 C27 single 1.059 0.020
VDZ H272 C27 single 1.059 0.020
VDZ H273 C27 single 1.059 0.020
VDZ HO3 O3 single 0.967 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
VDZ HO3 O3 C25 109.470 3.000
VDZ O3 C25 C26 109.470 3.000
VDZ O3 C25 C27 109.470 3.000
VDZ O3 C25 C24 109.470 3.000
VDZ C26 C25 C27 111.000 3.000
VDZ C26 C25 C24 111.000 3.000
VDZ C27 C25 C24 111.000 3.000
VDZ C25 C26 H263 109.470 3.000
VDZ C25 C26 H262 109.470 3.000
VDZ C25 C26 H261 109.470 3.000
VDZ H263 C26 H262 109.470 3.000
VDZ H263 C26 H261 109.470 3.000
VDZ H262 C26 H261 109.470 3.000
VDZ C25 C27 H273 109.470 3.000
VDZ C25 C27 H272 109.470 3.000
VDZ C25 C27 H271 109.470 3.000
VDZ H273 C27 H272 109.470 3.000
VDZ H273 C27 H271 109.470 3.000
VDZ H272 C27 H271 109.470 3.000
VDZ C25 C24 H241 109.470 3.000
VDZ C25 C24 H242 109.470 3.000
VDZ C25 C24 C23 111.000 3.000
VDZ H241 C24 H242 107.900 3.000
VDZ H241 C24 C23 109.470 3.000
VDZ H242 C24 C23 109.470 3.000
VDZ C24 C23 H231 109.470 3.000
VDZ C24 C23 H232 109.470 3.000
VDZ C24 C23 C22 111.000 3.000
VDZ H231 C23 H232 107.900 3.000
VDZ H231 C23 C22 109.470 3.000
VDZ H232 C23 C22 109.470 3.000
VDZ C23 C22 H221 109.470 3.000
VDZ C23 C22 H222 109.470 3.000
VDZ C23 C22 C20 111.000 3.000
VDZ H221 C22 H222 107.900 3.000
VDZ H221 C22 C20 109.470 3.000
VDZ H222 C22 C20 109.470 3.000
VDZ C22 C20 H20 108.340 3.000
VDZ C22 C20 C21 111.000 3.000
VDZ C22 C20 C17 111.000 3.000
VDZ H20 C20 C21 108.340 3.000
VDZ H20 C20 C17 108.340 3.000
VDZ C21 C20 C17 111.000 3.000
VDZ C20 C21 H213 109.470 3.000
VDZ C20 C21 H212 109.470 3.000
VDZ C20 C21 H211 109.470 3.000
VDZ H213 C21 H212 109.470 3.000
VDZ H213 C21 H211 109.470 3.000
VDZ H212 C21 H211 109.470 3.000
VDZ C20 C17 H17 108.340 3.000
VDZ C20 C17 C13 111.000 3.000
VDZ C20 C17 C16 111.000 3.000
VDZ H17 C17 C13 108.340 3.000
VDZ H17 C17 C16 108.340 3.000
VDZ C13 C17 C16 111.000 3.000
VDZ C17 C13 C18 111.000 3.000
VDZ C17 C13 C12 111.000 3.000
VDZ C17 C13 C14 111.000 3.000
VDZ C18 C13 C12 111.000 3.000
VDZ C18 C13 C14 111.000 3.000
VDZ C12 C13 C14 111.000 3.000
VDZ C13 C18 H183 109.470 3.000
VDZ C13 C18 H182 109.470 3.000
VDZ C13 C18 H181 109.470 3.000
VDZ H183 C18 H182 109.470 3.000
VDZ H183 C18 H181 109.470 3.000
VDZ H182 C18 H181 109.470 3.000
VDZ C13 C12 H121 109.470 3.000
VDZ C13 C12 H122 109.470 3.000
VDZ C13 C12 C11 111.000 3.000
VDZ H121 C12 H122 107.900 3.000
VDZ H121 C12 C11 109.470 3.000
VDZ H122 C12 C11 109.470 3.000
VDZ C12 C11 H111 109.470 3.000
VDZ C12 C11 H112 109.470 3.000
VDZ C12 C11 C9 111.000 3.000
VDZ H111 C11 H112 107.900 3.000
VDZ H111 C11 C9 109.470 3.000
VDZ H112 C11 C9 109.470 3.000
VDZ C11 C9 H92 109.470 3.000
VDZ C11 C9 H91 109.470 3.000
VDZ C11 C9 C8 109.470 3.000
VDZ H92 C9 H91 107.900 3.000
VDZ H92 C9 C8 109.470 3.000
VDZ H91 C9 C8 109.470 3.000
VDZ C17 C16 H161 109.470 3.000
VDZ C17 C16 H162 109.470 3.000
VDZ C17 C16 C15 111.000 3.000
VDZ H161 C16 H162 107.900 3.000
VDZ H161 C16 C15 109.470 3.000
VDZ H162 C16 C15 109.470 3.000
VDZ C16 C15 H151 109.470 3.000
VDZ C16 C15 H152 109.470 3.000
VDZ C16 C15 C14 111.000 3.000
VDZ H151 C15 H152 107.900 3.000
VDZ H151 C15 C14 109.470 3.000
VDZ H152 C15 C14 109.470 3.000
VDZ C15 C14 H14 108.340 3.000
VDZ C15 C14 C8 109.470 3.000
VDZ C15 C14 C13 111.000 3.000
VDZ H14 C14 C8 108.810 3.000
VDZ H14 C14 C13 108.340 3.000
VDZ C8 C14 C13 109.470 3.000
VDZ C14 C8 C7 120.000 3.000
VDZ C14 C8 C9 120.000 3.000
VDZ C7 C8 C9 120.000 3.000
VDZ C8 C7 H7 120.000 3.000
VDZ C8 C7 C6 120.000 3.000
VDZ H7 C7 C6 120.000 3.000
VDZ C7 C6 H6 120.000 3.000
VDZ C7 C6 C5 120.000 3.000
VDZ H6 C6 C5 120.000 3.000
VDZ C6 C5 C10 120.000 3.000
VDZ C6 C5 C4 120.000 3.000
VDZ C10 C5 C4 120.000 3.000
VDZ C5 C10 H101 109.470 3.000
VDZ C5 C10 H102 109.470 3.000
VDZ C5 C10 C1 109.470 3.000
VDZ H101 C10 H102 107.900 3.000
VDZ H101 C10 C1 109.470 3.000
VDZ H102 C10 C1 109.470 3.000
VDZ C10 C1 H1 108.340 3.000
VDZ C10 C1 O1 109.470 3.000
VDZ C10 C1 C2 109.470 3.000
VDZ H1 C1 O1 109.470 3.000
VDZ H1 C1 C2 108.810 3.000
VDZ O1 C1 C2 109.470 3.000
VDZ C1 O1 HO1 109.470 3.000
VDZ C5 C4 H41 109.470 3.000
VDZ C5 C4 H42 109.470 3.000
VDZ C5 C4 C3 109.470 3.000
VDZ H41 C4 H42 107.900 3.000
VDZ H41 C4 C3 109.470 3.000
VDZ H42 C4 C3 109.470 3.000
VDZ C4 C3 H3 108.340 3.000
VDZ C4 C3 O2 109.470 3.000
VDZ C4 C3 C2 109.470 3.000
VDZ H3 C3 O2 109.470 3.000
VDZ H3 C3 C2 108.810 3.000
VDZ O2 C3 C2 109.470 3.000
VDZ C3 O2 HO2 109.470 3.000
VDZ C3 C2 C28 120.000 3.000
VDZ C3 C2 C1 120.000 3.000
VDZ C28 C2 C1 120.000 3.000
VDZ C2 C28 H282 120.000 3.000
VDZ C2 C28 H281 120.000 3.000
VDZ H282 C28 H281 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
VDZ var_1 HO3 O3 C25 C24 60.044 20.000 1
VDZ var_2 O3 C25 C26 H261 -179.983 20.000 1
VDZ var_3 O3 C25 C27 H271 -60.000 20.000 1
VDZ var_4 O3 C25 C24 C23 64.963 20.000 1
VDZ var_5 C25 C24 C23 C22 179.955 20.000 3
VDZ var_6 C24 C23 C22 C20 180.000 20.000 3
VDZ var_7 C23 C22 C20 C17 175.038 20.000 3
VDZ var_8 C22 C20 C21 H211 -60.006 20.000 3
VDZ var_9 C22 C20 C17 C16 -177.150 20.000 3
VDZ var_10 C20 C17 C13 C12 90.000 20.000 1
VDZ var_11 C17 C13 C18 H181 -168.954 20.000 1
VDZ var_12 C17 C13 C12 C11 180.000 20.000 1
VDZ var_13 C13 C12 C11 C9 -60.000 20.000 3
VDZ var_14 C12 C11 C9 C8 60.000 20.000 3
VDZ var_15 C20 C17 C16 C15 120.000 20.000 3
VDZ var_16 C17 C16 C15 C14 30.000 20.000 3
VDZ var_17 C16 C15 C14 C8 -150.000 20.000 3
VDZ var_18 C15 C14 C13 C17 60.000 20.000 1
VDZ var_19 C15 C14 C8 C7 0.000 20.000 3
VDZ var_20 C14 C8 C9 C11 -60.000 20.000 3
VDZ CONST_1 C14 C8 C7 C6 -20.251 0.000 0
VDZ var_21 C8 C7 C6 C5 173.662 20.000 1
VDZ CONST_2 C7 C6 C5 C4 6.847 0.000 0
VDZ var_22 C6 C5 C10 C1 -120.000 20.000 3
VDZ var_23 C5 C10 C1 O1 180.000 20.000 3
VDZ var_24 C10 C1 C2 C3 60.000 20.000 3
VDZ var_25 C10 C1 O1 HO1 179.313 20.000 1
VDZ var_26 C6 C5 C4 C3 120.000 20.000 3
VDZ var_27 C5 C4 C3 C2 60.000 20.000 3
VDZ var_28 C4 C3 O2 HO2 -179.985 20.000 1
VDZ var_29 C4 C3 C2 C28 120.000 20.000 3
VDZ CONST_3 C3 C2 C28 H281 -0.021 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
VDZ chir_01 C1 O1 C2 C10 negativ
VDZ chir_02 C3 C2 O2 C4 positiv
VDZ chir_03 C14 C8 C13 C15 negativ
VDZ chir_04 C13 C14 C12 C18 negativ
VDZ chir_05 C17 C13 C16 C20 positiv
VDZ chir_06 C20 C17 C21 C22 negativ
VDZ chir_07 C25 C24 C26 C27 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
VDZ plan-1 C2 0.020
VDZ plan-1 C1 0.020
VDZ plan-1 C28 0.020
VDZ plan-1 C3 0.020
VDZ plan-1 H281 0.020
VDZ plan-1 H282 0.020
VDZ plan-2 C5 0.020
VDZ plan-2 C4 0.020
VDZ plan-2 C10 0.020
VDZ plan-2 C6 0.020
VDZ plan-2 C7 0.020
VDZ plan-2 H6 0.020
VDZ plan-2 H7 0.020
VDZ plan-3 C7 0.020
VDZ plan-3 C6 0.020
VDZ plan-3 C8 0.020
VDZ plan-3 H7 0.020
VDZ plan-3 C9 0.020
VDZ plan-3 C14 0.020
VDZ plan-3 H6 0.020
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