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
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
|
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
CBO CBO 'CARBENOXOLONE ' non-polymer 89 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CBO
#
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
CBO O35 O OC -0.500 0.000 0.000 0.000
CBO C33 C C 0.000 -1.229 0.057 0.229
CBO O34 O OC -0.500 -1.774 -0.817 0.937
CBO C21 C CT 0.000 -2.050 1.178 -0.349
CBO C34 C CH3 0.000 -1.514 2.510 0.200
CBO H343 H H 0.000 -2.082 3.312 -0.197
CBO H342 H H 0.000 -1.590 2.516 1.257
CBO H341 H H 0.000 -0.499 2.627 -0.080
CBO C22 C CH2 0.000 -1.935 1.196 -1.871
CBO H221 H H 0.000 -0.878 1.238 -2.141
CBO H222 H H 0.000 -2.442 2.086 -2.249
CBO C23 C CH2 0.000 -2.567 -0.047 -2.481
CBO H231 H H 0.000 -2.011 -0.924 -2.142
CBO H232 H H 0.000 -2.500 0.026 -3.569
CBO C17 C CT 0.000 -4.032 -0.180 -2.067
CBO C28 C CH3 0.000 -4.567 -1.499 -2.639
CBO H283 H H 0.000 -4.003 -2.308 -2.252
CBO H282 H H 0.000 -5.584 -1.618 -2.366
CBO H281 H H 0.000 -4.485 -1.487 -3.695
CBO C16 C CH2 0.000 -4.846 0.989 -2.608
CBO H161 H H 0.000 -4.682 1.061 -3.685
CBO H162 H H 0.000 -4.503 1.907 -2.126
CBO C15 C CH2 0.000 -6.334 0.793 -2.331
CBO H151 H H 0.000 -6.666 -0.072 -2.908
CBO H152 H H 0.000 -6.856 1.686 -2.681
CBO C14 C CT 0.000 -6.640 0.569 -0.858
CBO C27 C CH3 0.000 -6.655 1.946 -0.181
CBO H273 H H 0.000 -7.400 2.553 -0.627
CBO H272 H H 0.000 -6.867 1.832 0.851
CBO H271 H H 0.000 -5.709 2.409 -0.296
CBO C8 C CT 0.000 -8.040 -0.045 -0.696
CBO C26 C CH3 0.000 -7.993 -1.395 -1.431
CBO H263 H H 0.000 -7.363 -2.065 -0.905
CBO H262 H H 0.000 -8.969 -1.803 -1.488
CBO H261 H H 0.000 -7.614 -1.253 -2.411
CBO C7 C CH2 0.000 -9.089 0.824 -1.368
CBO H71 H H 0.000 -8.919 0.809 -2.447
CBO H72 H H 0.000 -8.986 1.847 -0.999
CBO C6 C CH2 0.000 -10.503 0.308 -1.064
CBO H62 H H 0.000 -10.620 -0.713 -1.433
CBO H61 H H 0.000 -11.249 0.951 -1.535
CBO C20 C CH2 0.000 -3.512 1.034 0.067
CBO H201 H H 0.000 -4.053 1.923 -0.263
CBO H202 H H 0.000 -3.556 0.966 1.156
CBO C18 C CH1 0.000 -4.150 -0.209 -0.547
CBO H18 H H 0.000 -3.639 -1.103 -0.163
CBO C13 C C 0.000 -5.615 -0.269 -0.160
CBO C12 C C1 0.000 -5.929 -1.117 0.827
CBO H12 H H 0.000 -5.151 -1.709 1.278
CBO C11 C C 0.000 -7.309 -1.260 1.311
CBO O11 O O 0.000 -7.582 -2.127 2.118
CBO C9 C CH1 0.000 -8.327 -0.278 0.779
CBO H9 H H 0.000 -8.147 0.676 1.293
CBO C10 C CT 0.000 -9.761 -0.688 1.101
CBO C1 C CH2 0.000 -9.946 -0.606 2.626
CBO H12A H H 0.000 -9.689 0.398 2.969
CBO H11 H H 0.000 -9.291 -1.333 3.110
CBO C19 C CH3 0.000 -10.059 -2.118 0.666
CBO H193 H H 0.000 -10.122 -2.160 -0.390
CBO H192 H H 0.000 -9.282 -2.757 0.999
CBO H191 H H 0.000 -10.978 -2.431 1.088
CBO C5 C CH1 0.000 -10.695 0.328 0.452
CBO H5 H H 0.000 -10.340 1.313 0.784
CBO C4 C CT 0.000 -12.146 0.254 0.863
CBO C24 C CH3 0.000 -12.905 -0.873 0.165
CBO H243 H H 0.000 -12.755 -0.806 -0.881
CBO H242 H H 0.000 -12.549 -1.808 0.513
CBO H241 H H 0.000 -13.940 -0.789 0.379
CBO C25 C CH3 0.000 -12.831 1.582 0.450
CBO H253 H H 0.000 -12.337 2.399 0.913
CBO H252 H H 0.000 -12.784 1.698 -0.603
CBO H251 H H 0.000 -13.847 1.571 0.754
CBO C3 C CH1 0.000 -12.319 0.140 2.378
CBO H3 H H 0.000 -12.061 1.111 2.822
CBO C2 C CH2 0.000 -11.399 -0.912 2.982
CBO H22 H H 0.000 -11.672 -1.894 2.590
CBO H21 H H 0.000 -11.517 -0.909 4.068
CBO O3 O O2 -0.500 -13.740 -0.177 2.751
CBO C29 C C 0.000 -14.265 0.203 3.820
CBO O29 O O -0.500 -13.601 0.879 4.637
CBO C30 C CH2 0.000 -15.698 -0.152 4.126
CBO H301 H H 0.000 -15.806 -1.239 4.149
CBO H302 H H 0.000 -16.347 0.261 3.352
CBO C31 C CH2 0.000 -16.089 0.430 5.486
CBO H311 H H 0.000 -15.980 1.516 5.461
CBO H312 H H 0.000 -15.436 0.017 6.259
CBO C32 C C 0.000 -17.521 0.073 5.791
CBO O32 O OC -0.500 -18.185 -0.603 4.974
CBO O33 O OC -0.500 -18.044 0.453 6.862
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
CBO O35 n/a C33 START
CBO C33 O35 C21 .
CBO O34 C33 . .
CBO C21 C33 C20 .
CBO C34 C21 H341 .
CBO H343 C34 . .
CBO H342 C34 . .
CBO H341 C34 . .
CBO C22 C21 C23 .
CBO H221 C22 . .
CBO H222 C22 . .
CBO C23 C22 C17 .
CBO H231 C23 . .
CBO H232 C23 . .
CBO C17 C23 C16 .
CBO C28 C17 H281 .
CBO H283 C28 . .
CBO H282 C28 . .
CBO H281 C28 . .
CBO C16 C17 C15 .
CBO H161 C16 . .
CBO H162 C16 . .
CBO C15 C16 C14 .
CBO H151 C15 . .
CBO H152 C15 . .
CBO C14 C15 C8 .
CBO C27 C14 H271 .
CBO H273 C27 . .
CBO H272 C27 . .
CBO H271 C27 . .
CBO C8 C14 C7 .
CBO C26 C8 H261 .
CBO H263 C26 . .
CBO H262 C26 . .
CBO H261 C26 . .
CBO C7 C8 C6 .
CBO H71 C7 . .
CBO H72 C7 . .
CBO C6 C7 H61 .
CBO H62 C6 . .
CBO H61 C6 . .
CBO C20 C21 C18 .
CBO H201 C20 . .
CBO H202 C20 . .
CBO C18 C20 C13 .
CBO H18 C18 . .
CBO C13 C18 C12 .
CBO C12 C13 C11 .
CBO H12 C12 . .
CBO C11 C12 C9 .
CBO O11 C11 . .
CBO C9 C11 C10 .
CBO H9 C9 . .
CBO C10 C9 C5 .
CBO C1 C10 H11 .
CBO H12A C1 . .
CBO H11 C1 . .
CBO C19 C10 H191 .
CBO H193 C19 . .
CBO H192 C19 . .
CBO H191 C19 . .
CBO C5 C10 C4 .
CBO H5 C5 . .
CBO C4 C5 C3 .
CBO C24 C4 H241 .
CBO H243 C24 . .
CBO H242 C24 . .
CBO H241 C24 . .
CBO C25 C4 H251 .
CBO H253 C25 . .
CBO H252 C25 . .
CBO H251 C25 . .
CBO C3 C4 O3 .
CBO H3 C3 . .
CBO C2 C3 H21 .
CBO H22 C2 . .
CBO H21 C2 . .
CBO O3 C3 C29 .
CBO C29 O3 C30 .
CBO O29 C29 . .
CBO C30 C29 C31 .
CBO H301 C30 . .
CBO H302 C30 . .
CBO C31 C30 C32 .
CBO H311 C31 . .
CBO H312 C31 . .
CBO C32 C31 O33 .
CBO O32 C32 . .
CBO O33 C32 . END
CBO C1 C2 . ADD
CBO C5 C6 . ADD
CBO C8 C9 . ADD
CBO C13 C14 . ADD
CBO C17 C18 . 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
CBO C1 C2 single 1.524 0.020
CBO C1 C10 single 1.524 0.020
CBO H11 C1 single 1.092 0.020
CBO H12A C1 single 1.092 0.020
CBO C2 C3 single 1.524 0.020
CBO H21 C2 single 1.092 0.020
CBO H22 C2 single 1.092 0.020
CBO C3 C4 single 1.524 0.020
CBO O3 C3 single 1.426 0.020
CBO H3 C3 single 1.099 0.020
CBO C4 C5 single 1.524 0.020
CBO C24 C4 single 1.524 0.020
CBO C25 C4 single 1.524 0.020
CBO C5 C6 single 1.524 0.020
CBO C5 C10 single 1.524 0.020
CBO H5 C5 single 1.099 0.020
CBO C6 C7 single 1.524 0.020
CBO H61 C6 single 1.092 0.020
CBO H62 C6 single 1.092 0.020
CBO C7 C8 single 1.524 0.020
CBO H71 C7 single 1.092 0.020
CBO H72 C7 single 1.092 0.020
CBO C8 C9 single 1.524 0.020
CBO C8 C14 single 1.524 0.020
CBO C26 C8 single 1.524 0.020
CBO C10 C9 single 1.524 0.020
CBO C9 C11 single 1.500 0.020
CBO H9 C9 single 1.099 0.020
CBO C19 C10 single 1.524 0.020
CBO C11 C12 single 1.475 0.020
CBO O11 C11 double 1.220 0.020
CBO C12 C13 double 1.340 0.020
CBO H12 C12 single 1.077 0.020
CBO C13 C14 single 1.507 0.020
CBO C13 C18 single 1.500 0.020
CBO C14 C15 single 1.524 0.020
CBO C27 C14 single 1.524 0.020
CBO C15 C16 single 1.524 0.020
CBO H151 C15 single 1.092 0.020
CBO H152 C15 single 1.092 0.020
CBO C16 C17 single 1.524 0.020
CBO H161 C16 single 1.092 0.020
CBO H162 C16 single 1.092 0.020
CBO C17 C18 single 1.524 0.020
CBO C17 C23 single 1.524 0.020
CBO C28 C17 single 1.524 0.020
CBO C18 C20 single 1.524 0.020
CBO H18 C18 single 1.099 0.020
CBO H191 C19 single 1.059 0.020
CBO H192 C19 single 1.059 0.020
CBO H193 C19 single 1.059 0.020
CBO C20 C21 single 1.524 0.020
CBO H201 C20 single 1.092 0.020
CBO H202 C20 single 1.092 0.020
CBO C22 C21 single 1.524 0.020
CBO C21 C33 single 1.507 0.020
CBO C34 C21 single 1.524 0.020
CBO C23 C22 single 1.524 0.020
CBO H221 C22 single 1.092 0.020
CBO H222 C22 single 1.092 0.020
CBO H231 C23 single 1.092 0.020
CBO H232 C23 single 1.092 0.020
CBO H241 C24 single 1.059 0.020
CBO H242 C24 single 1.059 0.020
CBO H243 C24 single 1.059 0.020
CBO H251 C25 single 1.059 0.020
CBO H252 C25 single 1.059 0.020
CBO H253 C25 single 1.059 0.020
CBO H261 C26 single 1.059 0.020
CBO H262 C26 single 1.059 0.020
CBO H263 C26 single 1.059 0.020
CBO H271 C27 single 1.059 0.020
CBO H272 C27 single 1.059 0.020
CBO H273 C27 single 1.059 0.020
CBO H281 C28 single 1.059 0.020
CBO H282 C28 single 1.059 0.020
CBO H283 C28 single 1.059 0.020
CBO C30 C29 single 1.510 0.020
CBO C29 O3 deloc 1.454 0.020
CBO O29 C29 deloc 1.220 0.020
CBO C31 C30 single 1.524 0.020
CBO H301 C30 single 1.092 0.020
CBO H302 C30 single 1.092 0.020
CBO C32 C31 single 1.510 0.020
CBO H311 C31 single 1.092 0.020
CBO H312 C31 single 1.092 0.020
CBO O32 C32 deloc 1.250 0.020
CBO O33 C32 deloc 1.250 0.020
CBO O34 C33 deloc 1.250 0.020
CBO C33 O35 deloc 1.250 0.020
CBO H341 C34 single 1.059 0.020
CBO H342 C34 single 1.059 0.020
CBO H343 C34 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
CBO O35 C33 O34 123.000 3.000
CBO O35 C33 C21 118.500 3.000
CBO O34 C33 C21 118.500 3.000
CBO C33 C21 C34 109.470 3.000
CBO C33 C21 C22 109.470 3.000
CBO C33 C21 C20 109.470 3.000
CBO C34 C21 C22 111.000 3.000
CBO C34 C21 C20 111.000 3.000
CBO C22 C21 C20 111.000 3.000
CBO C21 C34 H343 109.470 3.000
CBO C21 C34 H342 109.470 3.000
CBO C21 C34 H341 109.470 3.000
CBO H343 C34 H342 109.470 3.000
CBO H343 C34 H341 109.470 3.000
CBO H342 C34 H341 109.470 3.000
CBO C21 C22 H221 109.470 3.000
CBO C21 C22 H222 109.470 3.000
CBO C21 C22 C23 111.000 3.000
CBO H221 C22 H222 107.900 3.000
CBO H221 C22 C23 109.470 3.000
CBO H222 C22 C23 109.470 3.000
CBO C22 C23 H231 109.470 3.000
CBO C22 C23 H232 109.470 3.000
CBO C22 C23 C17 111.000 3.000
CBO H231 C23 H232 107.900 3.000
CBO H231 C23 C17 109.470 3.000
CBO H232 C23 C17 109.470 3.000
CBO C23 C17 C28 111.000 3.000
CBO C23 C17 C16 111.000 3.000
CBO C23 C17 C18 111.000 3.000
CBO C28 C17 C16 111.000 3.000
CBO C28 C17 C18 111.000 3.000
CBO C16 C17 C18 111.000 3.000
CBO C17 C28 H283 109.470 3.000
CBO C17 C28 H282 109.470 3.000
CBO C17 C28 H281 109.470 3.000
CBO H283 C28 H282 109.470 3.000
CBO H283 C28 H281 109.470 3.000
CBO H282 C28 H281 109.470 3.000
CBO C17 C16 H161 109.470 3.000
CBO C17 C16 H162 109.470 3.000
CBO C17 C16 C15 111.000 3.000
CBO H161 C16 H162 107.900 3.000
CBO H161 C16 C15 109.470 3.000
CBO H162 C16 C15 109.470 3.000
CBO C16 C15 H151 109.470 3.000
CBO C16 C15 H152 109.470 3.000
CBO C16 C15 C14 111.000 3.000
CBO H151 C15 H152 107.900 3.000
CBO H151 C15 C14 109.470 3.000
CBO H152 C15 C14 109.470 3.000
CBO C15 C14 C27 111.000 3.000
CBO C15 C14 C8 111.000 3.000
CBO C15 C14 C13 109.470 3.000
CBO C27 C14 C8 111.000 3.000
CBO C27 C14 C13 109.470 3.000
CBO C8 C14 C13 111.000 3.000
CBO C14 C27 H273 109.470 3.000
CBO C14 C27 H272 109.470 3.000
CBO C14 C27 H271 109.470 3.000
CBO H273 C27 H272 109.470 3.000
CBO H273 C27 H271 109.470 3.000
CBO H272 C27 H271 109.470 3.000
CBO C14 C8 C26 111.000 3.000
CBO C14 C8 C7 111.000 3.000
CBO C14 C8 C9 111.000 3.000
CBO C26 C8 C7 111.000 3.000
CBO C26 C8 C9 111.000 3.000
CBO C7 C8 C9 111.000 3.000
CBO C8 C26 H263 109.470 3.000
CBO C8 C26 H262 109.470 3.000
CBO C8 C26 H261 109.470 3.000
CBO H263 C26 H262 109.470 3.000
CBO H263 C26 H261 109.470 3.000
CBO H262 C26 H261 109.470 3.000
CBO C8 C7 H71 109.470 3.000
CBO C8 C7 H72 109.470 3.000
CBO C8 C7 C6 111.000 3.000
CBO H71 C7 H72 107.900 3.000
CBO H71 C7 C6 109.470 3.000
CBO H72 C7 C6 109.470 3.000
CBO C7 C6 H62 109.470 3.000
CBO C7 C6 H61 109.470 3.000
CBO C7 C6 C5 111.000 3.000
CBO H62 C6 H61 107.900 3.000
CBO H62 C6 C5 109.470 3.000
CBO H61 C6 C5 109.470 3.000
CBO C21 C20 H201 109.470 3.000
CBO C21 C20 H202 109.470 3.000
CBO C21 C20 C18 111.000 3.000
CBO H201 C20 H202 107.900 3.000
CBO H201 C20 C18 109.470 3.000
CBO H202 C20 C18 109.470 3.000
CBO C20 C18 H18 108.340 3.000
CBO C20 C18 C13 109.470 3.000
CBO C20 C18 C17 111.000 3.000
CBO H18 C18 C13 108.810 3.000
CBO H18 C18 C17 108.340 3.000
CBO C13 C18 C17 109.470 3.000
CBO C18 C13 C12 120.000 3.000
CBO C18 C13 C14 120.000 3.000
CBO C12 C13 C14 120.000 3.000
CBO C13 C12 H12 120.000 3.000
CBO C13 C12 C11 120.000 3.000
CBO H12 C12 C11 120.000 3.000
CBO C12 C11 O11 120.500 3.000
CBO C12 C11 C9 120.000 3.000
CBO O11 C11 C9 120.500 3.000
CBO C11 C9 H9 108.810 3.000
CBO C11 C9 C10 109.470 3.000
CBO C11 C9 C8 109.470 3.000
CBO H9 C9 C10 108.340 3.000
CBO H9 C9 C8 108.340 3.000
CBO C10 C9 C8 109.500 3.000
CBO C9 C10 C1 111.000 3.000
CBO C9 C10 C19 111.000 3.000
CBO C9 C10 C5 111.000 3.000
CBO C1 C10 C19 111.000 3.000
CBO C1 C10 C5 111.000 3.000
CBO C19 C10 C5 111.000 3.000
CBO C10 C1 H12A 109.470 3.000
CBO C10 C1 H11 109.470 3.000
CBO C10 C1 C2 111.000 3.000
CBO H12A C1 H11 107.900 3.000
CBO H12A C1 C2 109.470 3.000
CBO H11 C1 C2 109.470 3.000
CBO C10 C19 H193 109.470 3.000
CBO C10 C19 H192 109.470 3.000
CBO C10 C19 H191 109.470 3.000
CBO H193 C19 H192 109.470 3.000
CBO H193 C19 H191 109.470 3.000
CBO H192 C19 H191 109.470 3.000
CBO C10 C5 H5 108.340 3.000
CBO C10 C5 C4 109.500 3.000
CBO C10 C5 C6 111.000 3.000
CBO H5 C5 C4 108.340 3.000
CBO H5 C5 C6 108.340 3.000
CBO C4 C5 C6 111.000 3.000
CBO C5 C4 C24 111.000 3.000
CBO C5 C4 C25 111.000 3.000
CBO C5 C4 C3 111.000 3.000
CBO C24 C4 C25 111.000 3.000
CBO C24 C4 C3 111.000 3.000
CBO C25 C4 C3 111.000 3.000
CBO C4 C24 H243 109.470 3.000
CBO C4 C24 H242 109.470 3.000
CBO C4 C24 H241 109.470 3.000
CBO H243 C24 H242 109.470 3.000
CBO H243 C24 H241 109.470 3.000
CBO H242 C24 H241 109.470 3.000
CBO C4 C25 H253 109.470 3.000
CBO C4 C25 H252 109.470 3.000
CBO C4 C25 H251 109.470 3.000
CBO H253 C25 H252 109.470 3.000
CBO H253 C25 H251 109.470 3.000
CBO H252 C25 H251 109.470 3.000
CBO C4 C3 H3 108.340 3.000
CBO C4 C3 C2 111.000 3.000
CBO C4 C3 O3 109.470 3.000
CBO H3 C3 C2 108.340 3.000
CBO H3 C3 O3 109.470 3.000
CBO C2 C3 O3 109.470 3.000
CBO C3 C2 H22 109.470 3.000
CBO C3 C2 H21 109.470 3.000
CBO C3 C2 C1 111.000 3.000
CBO H22 C2 H21 107.900 3.000
CBO H22 C2 C1 109.470 3.000
CBO H21 C2 C1 109.470 3.000
CBO C3 O3 C29 111.800 3.000
CBO O3 C29 O29 119.000 3.000
CBO O3 C29 C30 120.000 3.000
CBO O29 C29 C30 120.500 3.000
CBO C29 C30 H301 109.470 3.000
CBO C29 C30 H302 109.470 3.000
CBO C29 C30 C31 109.470 3.000
CBO H301 C30 H302 107.900 3.000
CBO H301 C30 C31 109.470 3.000
CBO H302 C30 C31 109.470 3.000
CBO C30 C31 H311 109.470 3.000
CBO C30 C31 H312 109.470 3.000
CBO C30 C31 C32 109.470 3.000
CBO H311 C31 H312 107.900 3.000
CBO H311 C31 C32 109.470 3.000
CBO H312 C31 C32 109.470 3.000
CBO C31 C32 O32 118.500 3.000
CBO C31 C32 O33 118.500 3.000
CBO O32 C32 O33 123.000 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
CBO var_1 O35 C33 C21 C20 179.997 20.000 1
CBO var_2 C33 C21 C34 H341 59.995 20.000 1
CBO var_3 C33 C21 C22 C23 60.000 20.000 1
CBO var_4 C21 C22 C23 C17 60.000 20.000 3
CBO var_5 C22 C23 C17 C16 60.000 20.000 1
CBO var_6 C23 C17 C18 C20 60.000 20.000 1
CBO var_7 C23 C17 C28 H281 -60.007 20.000 1
CBO var_8 C23 C17 C16 C15 180.000 20.000 1
CBO var_9 C17 C16 C15 C14 60.000 20.000 3
CBO var_10 C16 C15 C14 C8 -150.000 20.000 1
CBO var_11 C15 C14 C27 H271 -60.037 20.000 1
CBO var_12 C15 C14 C8 C7 -60.000 20.000 1
CBO var_13 C14 C8 C9 C11 -60.000 20.000 1
CBO var_14 C14 C8 C26 H261 -51.209 20.000 1
CBO var_15 C14 C8 C7 C6 180.000 20.000 1
CBO var_16 C8 C7 C6 C5 60.000 20.000 3
CBO var_17 C33 C21 C20 C18 -60.000 20.000 1
CBO var_18 C21 C20 C18 C13 180.000 20.000 3
CBO var_19 C20 C18 C13 C12 -90.000 20.000 3
CBO var_20 C18 C13 C14 C15 30.000 20.000 1
CBO var_21 C18 C13 C12 C11 180.000 20.000 1
CBO var_22 C13 C12 C11 C9 0.000 20.000 1
CBO var_23 C12 C11 C9 C10 180.000 20.000 3
CBO var_24 C11 C9 C10 C5 180.000 20.000 1
CBO var_25 C9 C10 C1 C2 180.000 20.000 1
CBO var_26 C10 C1 C2 C3 -60.000 20.000 3
CBO var_27 C9 C10 C19 H191 167.936 20.000 1
CBO var_28 C9 C10 C5 C4 180.000 20.000 1
CBO var_29 C10 C5 C6 C7 -60.000 20.000 3
CBO var_30 C10 C5 C4 C3 60.000 20.000 1
CBO var_31 C5 C4 C24 H241 -171.671 20.000 1
CBO var_32 C5 C4 C25 H251 -178.262 20.000 1
CBO var_33 C5 C4 C3 O3 180.000 20.000 1
CBO var_34 C4 C3 C2 C1 60.000 20.000 3
CBO var_35 C4 C3 O3 C29 -149.458 20.000 1
CBO var_36 C3 O3 C29 C30 179.952 20.000 1
CBO var_37 O3 C29 C30 C31 179.977 20.000 3
CBO var_38 C29 C30 C31 C32 -179.932 20.000 3
CBO var_39 C30 C31 C32 O33 -179.978 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
CBO chir_01 C3 C2 C4 O3 negativ
CBO chir_02 C4 C3 C5 C24 negativ
CBO chir_03 C5 C4 C6 C10 positiv
CBO chir_04 C8 C7 C9 C14 positiv
CBO chir_05 C9 C8 C10 C11 negativ
CBO chir_06 C10 C1 C5 C9 negativ
CBO chir_07 C14 C8 C13 C15 negativ
CBO chir_08 C17 C16 C18 C23 positiv
CBO chir_09 C18 C13 C17 C20 negativ
CBO chir_10 C21 C20 C22 C33 positiv
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
CBO plan-1 C11 0.020
CBO plan-1 C9 0.020
CBO plan-1 C12 0.020
CBO plan-1 O11 0.020
CBO plan-1 H12 0.020
CBO plan-2 C12 0.020
CBO plan-2 C11 0.020
CBO plan-2 C13 0.020
CBO plan-2 H12 0.020
CBO plan-3 C13 0.020
CBO plan-3 C12 0.020
CBO plan-3 C14 0.020
CBO plan-3 C18 0.020
CBO plan-3 H12 0.020
CBO plan-4 C29 0.020
CBO plan-4 C30 0.020
CBO plan-4 O3 0.020
CBO plan-4 O29 0.020
CBO plan-5 C32 0.020
CBO plan-5 C31 0.020
CBO plan-5 O32 0.020
CBO plan-5 O33 0.020
CBO plan-6 C33 0.020
CBO plan-6 C21 0.020
CBO plan-6 O34 0.020
CBO plan-6 O35 0.020
# ------------------------------------------------------
|
