File: VDA.cif

package info (click to toggle)
refmac-dictionary 5.41-3
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid, trixie
  • size: 217,852 kB
file content (545 lines) | stat: -rw-r--r-- 26,171 bytes parent folder | download | duplicates (3)
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
# ------------------------------------------------------