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
|
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
VD3 VD3 '(1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-M' non-polymer 72 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VD3
#
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
VD3 O O OH1 0.000 0.000 0.000 0.000
VD3 HO H H 0.000 -0.419 -0.500 0.713
VD3 C3 C CH1 0.000 -0.776 1.166 -0.281
VD3 H3 H H 0.000 -0.836 1.790 0.622
VD3 C2 C CH2 0.000 -0.108 1.961 -1.405
VD3 H22 H H 0.000 -0.145 1.379 -2.328
VD3 H21 H H 0.000 0.933 2.155 -1.139
VD3 C4 C CH2 0.000 -2.187 0.750 -0.706
VD3 H41 H H 0.000 -2.683 0.223 0.112
VD3 H42 H H 0.000 -2.135 0.097 -1.580
VD3 C5 C C 0.000 -2.970 2.001 -1.053
VD3 C6 C C 0.000 -2.298 2.988 -1.922
VD3 C19 C C2 0.000 -2.935 3.589 -2.926
VD3 H192 H H 0.000 -3.970 3.359 -3.129
VD3 H191 H H 0.000 -2.420 4.311 -3.542
VD3 C1 C CH2 0.000 -0.843 3.290 -1.607
VD3 H12 H H 0.000 -0.774 3.888 -0.695
VD3 H11 H H 0.000 -0.386 3.837 -2.434
VD3 C7 C C1 0.000 -4.223 2.199 -0.593
VD3 H7 H H 0.000 -4.757 3.097 -0.855
VD3 C8 C C1 0.000 -4.858 1.194 0.263
VD3 H8 H H 0.000 -4.324 0.296 0.525
VD3 C9 C C 0.000 -6.095 1.390 0.717
VD3 C14 C CH1 0.000 -6.797 0.397 1.595
VD3 H14 H H 0.000 -7.023 0.837 2.576
VD3 C15 C CH2 0.000 -6.128 -0.970 1.755
VD3 H151 H H 0.000 -5.375 -0.981 2.545
VD3 H152 H H 0.000 -5.685 -1.334 0.826
VD3 C16 C CH2 0.000 -7.318 -1.887 2.158
VD3 H161 H H 0.000 -7.385 -1.986 3.243
VD3 H162 H H 0.000 -7.216 -2.878 1.709
VD3 C17 C CH1 0.000 -8.600 -1.203 1.618
VD3 H17 H H 0.000 -9.245 -0.890 2.451
VD3 C13 C CT 0.000 -8.106 0.013 0.848
VD3 C18 C CH3 0.000 -7.727 -0.413 -0.572
VD3 H183 H H 0.000 -7.105 -1.270 -0.531
VD3 H182 H H 0.000 -8.604 -0.641 -1.120
VD3 H181 H H 0.000 -7.207 0.376 -1.052
VD3 C12 C CH2 0.000 -8.976 1.240 0.784
VD3 H121 H H 0.000 -9.100 1.665 1.782
VD3 H122 H H 0.000 -9.956 0.985 0.374
VD3 C11 C CH2 0.000 -8.288 2.268 -0.131
VD3 H111 H H 0.000 -8.913 3.162 -0.173
VD3 H112 H H 0.000 -8.205 1.836 -1.131
VD3 C10 C CH2 0.000 -6.899 2.640 0.381
VD3 H102 H H 0.000 -7.007 3.256 1.276
VD3 H101 H H 0.000 -6.380 3.211 -0.392
VD3 C20 C CH1 0.000 -9.357 -2.151 0.686
VD3 H20 H H 0.000 -8.696 -2.465 -0.134
VD3 C21 C CH3 0.000 -10.578 -1.433 0.110
VD3 H213 H H 0.000 -10.263 -0.580 -0.435
VD3 H212 H H 0.000 -11.103 -2.089 -0.536
VD3 H211 H H 0.000 -11.217 -1.130 0.899
VD3 C22 C CH2 0.000 -9.813 -3.381 1.472
VD3 H221 H H 0.000 -10.539 -3.080 2.231
VD3 H222 H H 0.000 -8.951 -3.843 1.958
VD3 C23 C CH2 0.000 -10.460 -4.386 0.517
VD3 H231 H H 0.000 -9.734 -4.686 -0.242
VD3 H232 H H 0.000 -11.321 -3.923 0.031
VD3 C24 C CH2 0.000 -10.916 -5.617 1.303
VD3 H241 H H 0.000 -11.641 -5.315 2.061
VD3 H242 H H 0.000 -10.053 -6.078 1.788
VD3 C25 C CH1 0.000 -11.563 -6.622 0.347
VD3 H25 H H 0.000 -10.864 -6.857 -0.467
VD3 C27 C CH3 0.000 -12.842 -6.019 -0.238
VD3 H273 H H 0.000 -13.291 -6.713 -0.899
VD3 H272 H H 0.000 -13.518 -5.792 0.546
VD3 H271 H H 0.000 -12.605 -5.131 -0.766
VD3 C26 C CH3 0.000 -11.906 -7.903 1.110
VD3 H263 H H 0.000 -11.021 -8.321 1.515
VD3 H262 H H 0.000 -12.580 -7.677 1.896
VD3 H261 H H 0.000 -12.355 -8.599 0.450
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
VD3 O n/a C3 START
VD3 HO O . .
VD3 C3 O C4 .
VD3 H3 C3 . .
VD3 C2 C3 H21 .
VD3 H22 C2 . .
VD3 H21 C2 . .
VD3 C4 C3 C5 .
VD3 H41 C4 . .
VD3 H42 C4 . .
VD3 C5 C4 C7 .
VD3 C6 C5 C1 .
VD3 C19 C6 H191 .
VD3 H192 C19 . .
VD3 H191 C19 . .
VD3 C1 C6 H11 .
VD3 H12 C1 . .
VD3 H11 C1 . .
VD3 C7 C5 C8 .
VD3 H7 C7 . .
VD3 C8 C7 C9 .
VD3 H8 C8 . .
VD3 C9 C8 C14 .
VD3 C14 C9 C15 .
VD3 H14 C14 . .
VD3 C15 C14 C16 .
VD3 H151 C15 . .
VD3 H152 C15 . .
VD3 C16 C15 C17 .
VD3 H161 C16 . .
VD3 H162 C16 . .
VD3 C17 C16 C20 .
VD3 H17 C17 . .
VD3 C13 C17 C12 .
VD3 C18 C13 H181 .
VD3 H183 C18 . .
VD3 H182 C18 . .
VD3 H181 C18 . .
VD3 C12 C13 C11 .
VD3 H121 C12 . .
VD3 H122 C12 . .
VD3 C11 C12 C10 .
VD3 H111 C11 . .
VD3 H112 C11 . .
VD3 C10 C11 H101 .
VD3 H102 C10 . .
VD3 H101 C10 . .
VD3 C20 C17 C22 .
VD3 H20 C20 . .
VD3 C21 C20 H211 .
VD3 H213 C21 . .
VD3 H212 C21 . .
VD3 H211 C21 . .
VD3 C22 C20 C23 .
VD3 H221 C22 . .
VD3 H222 C22 . .
VD3 C23 C22 C24 .
VD3 H231 C23 . .
VD3 H232 C23 . .
VD3 C24 C23 C25 .
VD3 H241 C24 . .
VD3 H242 C24 . .
VD3 C25 C24 C26 .
VD3 H25 C25 . .
VD3 C27 C25 H271 .
VD3 H273 C27 . .
VD3 H272 C27 . .
VD3 H271 C27 . .
VD3 C26 C25 H261 .
VD3 H263 C26 . .
VD3 H262 C26 . .
VD3 H261 C26 . END
VD3 C1 C2 . ADD
VD3 C9 C10 . ADD
VD3 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
VD3 C3 O single 1.432 0.020
VD3 HO O single 0.967 0.020
VD3 C1 C2 single 1.524 0.020
VD3 C1 C6 single 1.510 0.020
VD3 H11 C1 single 1.092 0.020
VD3 H12 C1 single 1.092 0.020
VD3 C2 C3 single 1.524 0.020
VD3 H21 C2 single 1.092 0.020
VD3 H22 C2 single 1.092 0.020
VD3 C4 C3 single 1.524 0.020
VD3 H3 C3 single 1.099 0.020
VD3 C5 C4 single 1.510 0.020
VD3 H41 C4 single 1.092 0.020
VD3 H42 C4 single 1.092 0.020
VD3 C7 C5 double 1.340 0.020
VD3 C6 C5 single 1.460 0.020
VD3 C8 C7 single 1.460 0.020
VD3 H7 C7 single 1.077 0.020
VD3 C9 C8 double 1.340 0.020
VD3 H8 C8 single 1.077 0.020
VD3 C9 C10 single 1.510 0.020
VD3 C14 C9 single 1.500 0.020
VD3 C10 C11 single 1.524 0.020
VD3 H101 C10 single 1.092 0.020
VD3 H102 C10 single 1.092 0.020
VD3 C19 C6 double 1.320 0.020
VD3 C11 C12 single 1.524 0.020
VD3 H111 C11 single 1.092 0.020
VD3 H112 C11 single 1.092 0.020
VD3 C12 C13 single 1.524 0.020
VD3 H121 C12 single 1.092 0.020
VD3 H122 C12 single 1.092 0.020
VD3 C13 C14 single 1.524 0.020
VD3 C13 C17 single 1.524 0.020
VD3 C18 C13 single 1.524 0.020
VD3 C15 C14 single 1.524 0.020
VD3 H14 C14 single 1.099 0.020
VD3 C16 C15 single 1.524 0.020
VD3 H151 C15 single 1.092 0.020
VD3 H152 C15 single 1.092 0.020
VD3 C17 C16 single 1.524 0.020
VD3 H161 C16 single 1.092 0.020
VD3 H162 C16 single 1.092 0.020
VD3 C20 C17 single 1.524 0.020
VD3 H17 C17 single 1.099 0.020
VD3 H181 C18 single 1.059 0.020
VD3 H182 C18 single 1.059 0.020
VD3 H183 C18 single 1.059 0.020
VD3 H191 C19 single 1.077 0.020
VD3 H192 C19 single 1.077 0.020
VD3 C21 C20 single 1.524 0.020
VD3 C22 C20 single 1.524 0.020
VD3 H20 C20 single 1.099 0.020
VD3 H211 C21 single 1.059 0.020
VD3 H212 C21 single 1.059 0.020
VD3 H213 C21 single 1.059 0.020
VD3 C23 C22 single 1.524 0.020
VD3 H221 C22 single 1.092 0.020
VD3 H222 C22 single 1.092 0.020
VD3 C24 C23 single 1.524 0.020
VD3 H231 C23 single 1.092 0.020
VD3 H232 C23 single 1.092 0.020
VD3 C25 C24 single 1.524 0.020
VD3 H241 C24 single 1.092 0.020
VD3 H242 C24 single 1.092 0.020
VD3 C26 C25 single 1.524 0.020
VD3 C27 C25 single 1.524 0.020
VD3 H25 C25 single 1.099 0.020
VD3 H261 C26 single 1.059 0.020
VD3 H262 C26 single 1.059 0.020
VD3 H263 C26 single 1.059 0.020
VD3 H271 C27 single 1.059 0.020
VD3 H272 C27 single 1.059 0.020
VD3 H273 C27 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
VD3 HO O C3 109.470 3.000
VD3 O C3 H3 109.470 3.000
VD3 O C3 C2 109.470 3.000
VD3 O C3 C4 109.470 3.000
VD3 H3 C3 C2 108.340 3.000
VD3 H3 C3 C4 108.340 3.000
VD3 C2 C3 C4 109.470 3.000
VD3 C3 C2 H22 109.470 3.000
VD3 C3 C2 H21 109.470 3.000
VD3 C3 C2 C1 111.000 3.000
VD3 H22 C2 H21 107.900 3.000
VD3 H22 C2 C1 109.470 3.000
VD3 H21 C2 C1 109.470 3.000
VD3 C3 C4 H41 109.470 3.000
VD3 C3 C4 H42 109.470 3.000
VD3 C3 C4 C5 109.470 3.000
VD3 H41 C4 H42 107.900 3.000
VD3 H41 C4 C5 109.470 3.000
VD3 H42 C4 C5 109.470 3.000
VD3 C4 C5 C6 120.000 3.000
VD3 C4 C5 C7 120.000 3.000
VD3 C6 C5 C7 120.000 3.000
VD3 C5 C6 C19 120.000 3.000
VD3 C5 C6 C1 120.000 3.000
VD3 C19 C6 C1 120.000 3.000
VD3 C6 C19 H192 120.000 3.000
VD3 C6 C19 H191 120.000 3.000
VD3 H192 C19 H191 120.000 3.000
VD3 C6 C1 H12 109.470 3.000
VD3 C6 C1 H11 109.470 3.000
VD3 C6 C1 C2 109.470 3.000
VD3 H12 C1 H11 107.900 3.000
VD3 H12 C1 C2 109.470 3.000
VD3 H11 C1 C2 109.470 3.000
VD3 C5 C7 H7 120.000 3.000
VD3 C5 C7 C8 120.000 3.000
VD3 H7 C7 C8 120.000 3.000
VD3 C7 C8 H8 120.000 3.000
VD3 C7 C8 C9 120.000 3.000
VD3 H8 C8 C9 120.000 3.000
VD3 C8 C9 C14 120.000 3.000
VD3 C8 C9 C10 120.000 3.000
VD3 C14 C9 C10 120.000 3.000
VD3 C9 C14 H14 108.810 3.000
VD3 C9 C14 C15 109.470 3.000
VD3 C9 C14 C13 109.470 3.000
VD3 H14 C14 C15 108.340 3.000
VD3 H14 C14 C13 108.340 3.000
VD3 C15 C14 C13 111.000 3.000
VD3 C14 C15 H151 109.470 3.000
VD3 C14 C15 H152 109.470 3.000
VD3 C14 C15 C16 111.000 3.000
VD3 H151 C15 H152 107.900 3.000
VD3 H151 C15 C16 109.470 3.000
VD3 H152 C15 C16 109.470 3.000
VD3 C15 C16 H161 109.470 3.000
VD3 C15 C16 H162 109.470 3.000
VD3 C15 C16 C17 111.000 3.000
VD3 H161 C16 H162 107.900 3.000
VD3 H161 C16 C17 109.470 3.000
VD3 H162 C16 C17 109.470 3.000
VD3 C16 C17 H17 108.340 3.000
VD3 C16 C17 C13 111.000 3.000
VD3 C16 C17 C20 111.000 3.000
VD3 H17 C17 C13 108.340 3.000
VD3 H17 C17 C20 108.340 3.000
VD3 C13 C17 C20 111.000 3.000
VD3 C17 C13 C18 111.000 3.000
VD3 C17 C13 C12 111.000 3.000
VD3 C17 C13 C14 111.000 3.000
VD3 C18 C13 C12 111.000 3.000
VD3 C18 C13 C14 111.000 3.000
VD3 C12 C13 C14 111.000 3.000
VD3 C13 C18 H183 109.470 3.000
VD3 C13 C18 H182 109.470 3.000
VD3 C13 C18 H181 109.470 3.000
VD3 H183 C18 H182 109.470 3.000
VD3 H183 C18 H181 109.470 3.000
VD3 H182 C18 H181 109.470 3.000
VD3 C13 C12 H121 109.470 3.000
VD3 C13 C12 H122 109.470 3.000
VD3 C13 C12 C11 111.000 3.000
VD3 H121 C12 H122 107.900 3.000
VD3 H121 C12 C11 109.470 3.000
VD3 H122 C12 C11 109.470 3.000
VD3 C12 C11 H111 109.470 3.000
VD3 C12 C11 H112 109.470 3.000
VD3 C12 C11 C10 111.000 3.000
VD3 H111 C11 H112 107.900 3.000
VD3 H111 C11 C10 109.470 3.000
VD3 H112 C11 C10 109.470 3.000
VD3 C11 C10 H102 109.470 3.000
VD3 C11 C10 H101 109.470 3.000
VD3 C11 C10 C9 109.470 3.000
VD3 H102 C10 H101 107.900 3.000
VD3 H102 C10 C9 109.470 3.000
VD3 H101 C10 C9 109.470 3.000
VD3 C17 C20 H20 108.340 3.000
VD3 C17 C20 C21 111.000 3.000
VD3 C17 C20 C22 111.000 3.000
VD3 H20 C20 C21 108.340 3.000
VD3 H20 C20 C22 108.340 3.000
VD3 C21 C20 C22 111.000 3.000
VD3 C20 C21 H213 109.470 3.000
VD3 C20 C21 H212 109.470 3.000
VD3 C20 C21 H211 109.470 3.000
VD3 H213 C21 H212 109.470 3.000
VD3 H213 C21 H211 109.470 3.000
VD3 H212 C21 H211 109.470 3.000
VD3 C20 C22 H221 109.470 3.000
VD3 C20 C22 H222 109.470 3.000
VD3 C20 C22 C23 111.000 3.000
VD3 H221 C22 H222 107.900 3.000
VD3 H221 C22 C23 109.470 3.000
VD3 H222 C22 C23 109.470 3.000
VD3 C22 C23 H231 109.470 3.000
VD3 C22 C23 H232 109.470 3.000
VD3 C22 C23 C24 111.000 3.000
VD3 H231 C23 H232 107.900 3.000
VD3 H231 C23 C24 109.470 3.000
VD3 H232 C23 C24 109.470 3.000
VD3 C23 C24 H241 109.470 3.000
VD3 C23 C24 H242 109.470 3.000
VD3 C23 C24 C25 111.000 3.000
VD3 H241 C24 H242 107.900 3.000
VD3 H241 C24 C25 109.470 3.000
VD3 H242 C24 C25 109.470 3.000
VD3 C24 C25 H25 108.340 3.000
VD3 C24 C25 C27 111.000 3.000
VD3 C24 C25 C26 111.000 3.000
VD3 H25 C25 C27 108.340 3.000
VD3 H25 C25 C26 108.340 3.000
VD3 C27 C25 C26 111.000 3.000
VD3 C25 C27 H273 109.470 3.000
VD3 C25 C27 H272 109.470 3.000
VD3 C25 C27 H271 109.470 3.000
VD3 H273 C27 H272 109.470 3.000
VD3 H273 C27 H271 109.470 3.000
VD3 H272 C27 H271 109.470 3.000
VD3 C25 C26 H263 109.470 3.000
VD3 C25 C26 H262 109.470 3.000
VD3 C25 C26 H261 109.470 3.000
VD3 H263 C26 H262 109.470 3.000
VD3 H263 C26 H261 109.470 3.000
VD3 H262 C26 H261 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
VD3 var_1 HO O C3 C4 -59.950 20.000 1
VD3 var_2 O C3 C2 C1 180.000 20.000 3
VD3 var_3 O C3 C4 C5 180.000 20.000 3
VD3 var_4 C3 C4 C5 C7 -120.000 20.000 3
VD3 var_5 C4 C5 C6 C1 -30.000 20.000 1
VD3 CONST_1 C5 C6 C19 H191 179.628 0.000 0
VD3 var_6 C5 C6 C1 C2 60.000 20.000 3
VD3 var_7 C6 C1 C2 C3 -60.000 20.000 3
VD3 CONST_2 C4 C5 C7 C8 0.023 0.000 0
VD3 var_8 C5 C7 C8 C9 179.988 20.000 1
VD3 CONST_3 C7 C8 C9 C14 179.940 0.000 0
VD3 var_9 C8 C9 C10 C11 120.000 20.000 3
VD3 var_10 C8 C9 C14 C15 0.000 20.000 3
VD3 var_11 C9 C14 C15 C16 -150.000 20.000 3
VD3 var_12 C14 C15 C16 C17 30.000 20.000 3
VD3 var_13 C15 C16 C17 C20 120.000 20.000 3
VD3 var_14 C16 C17 C13 C12 -150.000 20.000 1
VD3 var_15 C17 C13 C14 C9 180.000 20.000 1
VD3 var_16 C17 C13 C18 H181 -168.917 20.000 1
VD3 var_17 C17 C13 C12 C11 180.000 20.000 1
VD3 var_18 C13 C12 C11 C10 -60.000 20.000 3
VD3 var_19 C12 C11 C10 C9 60.000 20.000 3
VD3 var_20 C16 C17 C20 C22 62.882 20.000 3
VD3 var_21 C17 C20 C21 H211 -60.002 20.000 3
VD3 var_22 C17 C20 C22 C23 -174.990 20.000 3
VD3 var_23 C20 C22 C23 C24 180.000 20.000 3
VD3 var_24 C22 C23 C24 C25 179.982 20.000 3
VD3 var_25 C23 C24 C25 C26 174.985 20.000 3
VD3 var_26 C24 C25 C27 H271 59.983 20.000 3
VD3 var_27 C24 C25 C26 H261 179.964 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
VD3 chir_01 C3 O C2 C4 negativ
VD3 chir_02 C13 C12 C14 C17 negativ
VD3 chir_03 C14 C9 C13 C15 negativ
VD3 chir_04 C17 C13 C16 C20 positiv
VD3 chir_05 C20 C17 C21 C22 positiv
VD3 chir_06 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
VD3 plan-1 C5 0.020
VD3 plan-1 C4 0.020
VD3 plan-1 C7 0.020
VD3 plan-1 C6 0.020
VD3 plan-1 C8 0.020
VD3 plan-1 H7 0.020
VD3 plan-1 H8 0.020
VD3 plan-2 C8 0.020
VD3 plan-2 C7 0.020
VD3 plan-2 C9 0.020
VD3 plan-2 H8 0.020
VD3 plan-2 C10 0.020
VD3 plan-2 C14 0.020
VD3 plan-2 H7 0.020
VD3 plan-3 C6 0.020
VD3 plan-3 C1 0.020
VD3 plan-3 C5 0.020
VD3 plan-3 C19 0.020
VD3 plan-3 H191 0.020
VD3 plan-3 H192 0.020
# ------------------------------------------------------
|
