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
|
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
ICJ ICJ '(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1' non-polymer 86 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ICJ
#
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
ICJ O3 O OH1 0.000 0.000 0.000 0.000
ICJ HO3 H H 0.000 0.877 -0.317 0.253
ICJ C24 C CH1 0.000 -0.236 -0.304 -1.376
ICJ H24 H H 0.000 -1.233 0.056 -1.664
ICJ C25 C CH1 0.000 0.824 0.384 -2.239
ICJ H25 H H 0.000 0.642 0.150 -3.298
ICJ C27 C CH3 0.000 2.212 -0.118 -1.837
ICJ H27B H H 0.000 2.947 0.357 -2.434
ICJ H27A H H 0.000 2.388 0.107 -0.817
ICJ H27 H H 0.000 2.266 -1.166 -1.981
ICJ C26 C CH3 0.000 0.748 1.897 -2.031
ICJ H26B H H 0.000 1.482 2.374 -2.627
ICJ H26A H H 0.000 -0.213 2.246 -2.309
ICJ H26 H H 0.000 0.923 2.123 -1.010
ICJ C23 C CH2 0.000 -0.160 -1.818 -1.584
ICJ H23 H H 0.000 0.808 -2.184 -1.236
ICJ H23A H H 0.000 -0.274 -2.044 -2.646
ICJ C22 C CH1 0.000 -1.279 -2.499 -0.792
ICJ H22 H H 0.000 -1.210 -2.205 0.265
ICJ C28 C CH2 0.000 -1.136 -4.017 -0.910
ICJ H28 H H 0.000 -1.116 -4.299 -1.965
ICJ H28A H H 0.000 -1.983 -4.501 -0.421
ICJ C29 C CH2 0.000 0.165 -4.461 -0.237
ICJ H29 H H 0.000 0.144 -4.176 0.817
ICJ H29A H H 0.000 1.011 -3.975 -0.727
ICJ C30 C CH2 0.000 0.307 -5.980 -0.355
ICJ H30 H H 0.000 0.327 -6.262 -1.410
ICJ H30A H H 0.000 -0.540 -6.463 0.135
ICJ C31 C CH3 0.000 1.609 -6.424 0.317
ICJ H31B H H 0.000 2.433 -5.956 -0.157
ICJ H31A H H 0.000 1.592 -6.151 1.342
ICJ H31 H H 0.000 1.711 -7.476 0.237
ICJ C20 C CH1 0.000 -2.636 -2.069 -1.353
ICJ H20 H H 0.000 -2.701 -0.972 -1.352
ICJ C21 C CH3 0.000 -2.783 -2.587 -2.784
ICJ H21B H H 0.000 -3.683 -2.218 -3.204
ICJ H21A H H 0.000 -1.962 -2.257 -3.367
ICJ H21 H H 0.000 -2.807 -3.646 -2.777
ICJ C17 C CH1 0.000 -3.753 -2.647 -0.483
ICJ H17 H H 0.000 -3.741 -3.745 -0.521
ICJ C13 C CT 0.000 -5.103 -2.112 -0.934
ICJ C18 C CH3 0.000 -4.921 -0.682 -1.446
ICJ H18B H H 0.000 -4.285 -0.149 -0.788
ICJ H18A H H 0.000 -4.489 -0.705 -2.413
ICJ H18 H H 0.000 -5.864 -0.200 -1.493
ICJ C12 C CH2 0.000 -5.889 -2.910 -1.948
ICJ H12 H H 0.000 -6.184 -3.874 -1.528
ICJ H12A H H 0.000 -5.292 -3.074 -2.848
ICJ C11 C CH2 0.000 -7.145 -2.098 -2.306
ICJ H11 H H 0.000 -7.723 -2.667 -3.037
ICJ H11A H H 0.000 -6.826 -1.153 -2.751
ICJ C09 C CH2 0.000 -8.008 -1.819 -1.077
ICJ H09A H H 0.000 -8.491 -2.748 -0.768
ICJ H09 H H 0.000 -8.771 -1.085 -1.343
ICJ C16 C CH2 0.000 -3.593 -2.155 0.969
ICJ H16 H H 0.000 -2.765 -1.448 1.053
ICJ H16A H H 0.000 -3.424 -2.993 1.649
ICJ C15 C CH2 0.000 -4.924 -1.442 1.342
ICJ H15 H H 0.000 -4.887 -0.364 1.172
ICJ H15A H H 0.000 -5.232 -1.637 2.371
ICJ C14 C CH1 0.000 -5.928 -2.078 0.379
ICJ H14 H H 0.000 -6.191 -3.095 0.702
ICJ C08 C C 0.000 -7.160 -1.281 0.066
ICJ C07 C C1 0.000 -7.485 -0.177 0.738
ICJ H07 H H 0.000 -6.855 0.169 1.541
ICJ C06 C C1 0.000 -8.697 0.565 0.386
ICJ H06 H H 0.000 -9.326 0.218 -0.417
ICJ C05 C C 0.000 -9.027 1.683 1.066
ICJ C04 C CH2 0.000 -10.272 2.479 0.731
ICJ H04 H H 0.000 -11.030 2.328 1.503
ICJ H04A H H 0.000 -10.670 2.161 -0.235
ICJ C03 C CH1 0.000 -9.894 3.962 0.667
ICJ H03 H H 0.000 -9.163 4.118 -0.139
ICJ C02 C CH2 0.000 -9.283 4.399 1.998
ICJ H02A H H 0.000 -9.968 4.145 2.810
ICJ H02 H H 0.000 -9.122 5.479 1.984
ICJ O2 O OH1 0.000 -11.064 4.739 0.403
ICJ HO2 H H 0.000 -11.451 4.463 -0.438
ICJ C10 C C 0.000 -8.190 2.190 2.173
ICJ C19 C C2 0.000 -7.675 1.372 3.091
ICJ H19A H H 0.000 -7.863 0.310 3.040
ICJ H19 H H 0.000 -7.067 1.767 3.891
ICJ C01 C CH1 0.000 -7.945 3.685 2.215
ICJ H01 H H 0.000 -7.529 3.965 3.193
ICJ O1 O OH1 0.000 -7.030 4.052 1.180
ICJ HO1 H H 0.000 -6.188 3.599 1.320
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
ICJ O3 n/a C24 START
ICJ HO3 O3 . .
ICJ C24 O3 C23 .
ICJ H24 C24 . .
ICJ C25 C24 C26 .
ICJ H25 C25 . .
ICJ C27 C25 H27 .
ICJ H27B C27 . .
ICJ H27A C27 . .
ICJ H27 C27 . .
ICJ C26 C25 H26 .
ICJ H26B C26 . .
ICJ H26A C26 . .
ICJ H26 C26 . .
ICJ C23 C24 C22 .
ICJ H23 C23 . .
ICJ H23A C23 . .
ICJ C22 C23 C20 .
ICJ H22 C22 . .
ICJ C28 C22 C29 .
ICJ H28 C28 . .
ICJ H28A C28 . .
ICJ C29 C28 C30 .
ICJ H29 C29 . .
ICJ H29A C29 . .
ICJ C30 C29 C31 .
ICJ H30 C30 . .
ICJ H30A C30 . .
ICJ C31 C30 H31 .
ICJ H31B C31 . .
ICJ H31A C31 . .
ICJ H31 C31 . .
ICJ C20 C22 C17 .
ICJ H20 C20 . .
ICJ C21 C20 H21 .
ICJ H21B C21 . .
ICJ H21A C21 . .
ICJ H21 C21 . .
ICJ C17 C20 C16 .
ICJ H17 C17 . .
ICJ C13 C17 C12 .
ICJ C18 C13 H18 .
ICJ H18B C18 . .
ICJ H18A C18 . .
ICJ H18 C18 . .
ICJ C12 C13 C11 .
ICJ H12 C12 . .
ICJ H12A C12 . .
ICJ C11 C12 C09 .
ICJ H11 C11 . .
ICJ H11A C11 . .
ICJ C09 C11 H09 .
ICJ H09A C09 . .
ICJ H09 C09 . .
ICJ C16 C17 C15 .
ICJ H16 C16 . .
ICJ H16A C16 . .
ICJ C15 C16 C14 .
ICJ H15 C15 . .
ICJ H15A C15 . .
ICJ C14 C15 C08 .
ICJ H14 C14 . .
ICJ C08 C14 C07 .
ICJ C07 C08 C06 .
ICJ H07 C07 . .
ICJ C06 C07 C05 .
ICJ H06 C06 . .
ICJ C05 C06 C10 .
ICJ C04 C05 C03 .
ICJ H04 C04 . .
ICJ H04A C04 . .
ICJ C03 C04 O2 .
ICJ H03 C03 . .
ICJ C02 C03 H02 .
ICJ H02A C02 . .
ICJ H02 C02 . .
ICJ O2 C03 HO2 .
ICJ HO2 O2 . .
ICJ C10 C05 C01 .
ICJ C19 C10 H19 .
ICJ H19A C19 . .
ICJ H19 C19 . .
ICJ C01 C10 O1 .
ICJ H01 C01 . .
ICJ O1 C01 HO1 .
ICJ HO1 O1 . END
ICJ C01 C02 . ADD
ICJ C08 C09 . ADD
ICJ 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
ICJ O1 C01 single 1.432 0.020
ICJ O2 C03 single 1.432 0.020
ICJ C24 O3 single 1.432 0.020
ICJ C01 C02 single 1.524 0.020
ICJ C01 C10 single 1.500 0.020
ICJ C02 C03 single 1.524 0.020
ICJ C03 C04 single 1.524 0.020
ICJ C04 C05 single 1.510 0.020
ICJ C05 C06 double 1.340 0.020
ICJ C10 C05 single 1.460 0.020
ICJ C06 C07 single 1.460 0.020
ICJ C07 C08 double 1.340 0.020
ICJ C08 C09 single 1.510 0.020
ICJ C08 C14 single 1.500 0.020
ICJ C09 C11 single 1.524 0.020
ICJ C19 C10 double 1.320 0.020
ICJ C11 C12 single 1.524 0.020
ICJ C12 C13 single 1.524 0.020
ICJ C13 C14 single 1.524 0.020
ICJ C13 C17 single 1.524 0.020
ICJ C18 C13 single 1.524 0.020
ICJ C14 C15 single 1.524 0.020
ICJ C15 C16 single 1.524 0.020
ICJ C16 C17 single 1.524 0.020
ICJ C17 C20 single 1.524 0.020
ICJ C21 C20 single 1.524 0.020
ICJ C20 C22 single 1.524 0.020
ICJ C22 C23 single 1.524 0.020
ICJ C28 C22 single 1.524 0.020
ICJ C23 C24 single 1.524 0.020
ICJ C25 C24 single 1.524 0.020
ICJ C26 C25 single 1.524 0.020
ICJ C27 C25 single 1.524 0.020
ICJ C29 C28 single 1.524 0.020
ICJ C30 C29 single 1.524 0.020
ICJ C31 C30 single 1.513 0.020
ICJ HO1 O1 single 0.967 0.020
ICJ HO2 O2 single 0.967 0.020
ICJ HO3 O3 single 0.967 0.020
ICJ H01 C01 single 1.099 0.020
ICJ H02 C02 single 1.092 0.020
ICJ H02A C02 single 1.092 0.020
ICJ H03 C03 single 1.099 0.020
ICJ H04 C04 single 1.092 0.020
ICJ H04A C04 single 1.092 0.020
ICJ H06 C06 single 1.077 0.020
ICJ H07 C07 single 1.077 0.020
ICJ H09 C09 single 1.092 0.020
ICJ H09A C09 single 1.092 0.020
ICJ H11 C11 single 1.092 0.020
ICJ H11A C11 single 1.092 0.020
ICJ H12 C12 single 1.092 0.020
ICJ H12A C12 single 1.092 0.020
ICJ H14 C14 single 1.099 0.020
ICJ H15 C15 single 1.092 0.020
ICJ H15A C15 single 1.092 0.020
ICJ H16 C16 single 1.092 0.020
ICJ H16A C16 single 1.092 0.020
ICJ H17 C17 single 1.099 0.020
ICJ H18 C18 single 1.059 0.020
ICJ H18A C18 single 1.059 0.020
ICJ H18B C18 single 1.059 0.020
ICJ H19 C19 single 1.077 0.020
ICJ H19A C19 single 1.077 0.020
ICJ H20 C20 single 1.099 0.020
ICJ H21 C21 single 1.059 0.020
ICJ H21A C21 single 1.059 0.020
ICJ H21B C21 single 1.059 0.020
ICJ H22 C22 single 1.099 0.020
ICJ H23 C23 single 1.092 0.020
ICJ H23A C23 single 1.092 0.020
ICJ H24 C24 single 1.099 0.020
ICJ H25 C25 single 1.099 0.020
ICJ H26 C26 single 1.059 0.020
ICJ H26A C26 single 1.059 0.020
ICJ H26B C26 single 1.059 0.020
ICJ H27 C27 single 1.059 0.020
ICJ H27A C27 single 1.059 0.020
ICJ H27B C27 single 1.059 0.020
ICJ H28 C28 single 1.092 0.020
ICJ H28A C28 single 1.092 0.020
ICJ H29 C29 single 1.092 0.020
ICJ H29A C29 single 1.092 0.020
ICJ H30 C30 single 1.092 0.020
ICJ H30A C30 single 1.092 0.020
ICJ H31 C31 single 1.059 0.020
ICJ H31A C31 single 1.059 0.020
ICJ H31B C31 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
ICJ HO3 O3 C24 109.470 3.000
ICJ O3 C24 H24 109.470 3.000
ICJ O3 C24 C25 109.470 3.000
ICJ O3 C24 C23 109.470 3.000
ICJ H24 C24 C25 108.340 3.000
ICJ H24 C24 C23 108.340 3.000
ICJ C25 C24 C23 111.000 3.000
ICJ C24 C25 H25 108.340 3.000
ICJ C24 C25 C27 111.000 3.000
ICJ C24 C25 C26 111.000 3.000
ICJ H25 C25 C27 108.340 3.000
ICJ H25 C25 C26 108.340 3.000
ICJ C27 C25 C26 111.000 3.000
ICJ C25 C27 H27B 109.470 3.000
ICJ C25 C27 H27A 109.470 3.000
ICJ C25 C27 H27 109.470 3.000
ICJ H27B C27 H27A 109.470 3.000
ICJ H27B C27 H27 109.470 3.000
ICJ H27A C27 H27 109.470 3.000
ICJ C25 C26 H26B 109.470 3.000
ICJ C25 C26 H26A 109.470 3.000
ICJ C25 C26 H26 109.470 3.000
ICJ H26B C26 H26A 109.470 3.000
ICJ H26B C26 H26 109.470 3.000
ICJ H26A C26 H26 109.470 3.000
ICJ C24 C23 H23 109.470 3.000
ICJ C24 C23 H23A 109.470 3.000
ICJ C24 C23 C22 111.000 3.000
ICJ H23 C23 H23A 107.900 3.000
ICJ H23 C23 C22 109.470 3.000
ICJ H23A C23 C22 109.470 3.000
ICJ C23 C22 H22 108.340 3.000
ICJ C23 C22 C28 109.470 3.000
ICJ C23 C22 C20 111.000 3.000
ICJ H22 C22 C28 108.340 3.000
ICJ H22 C22 C20 108.340 3.000
ICJ C28 C22 C20 111.000 3.000
ICJ C22 C28 H28 109.470 3.000
ICJ C22 C28 H28A 109.470 3.000
ICJ C22 C28 C29 111.000 3.000
ICJ H28 C28 H28A 107.900 3.000
ICJ H28 C28 C29 109.470 3.000
ICJ H28A C28 C29 109.470 3.000
ICJ C28 C29 H29 109.470 3.000
ICJ C28 C29 H29A 109.470 3.000
ICJ C28 C29 C30 111.000 3.000
ICJ H29 C29 H29A 107.900 3.000
ICJ H29 C29 C30 109.470 3.000
ICJ H29A C29 C30 109.470 3.000
ICJ C29 C30 H30 109.470 3.000
ICJ C29 C30 H30A 109.470 3.000
ICJ C29 C30 C31 111.000 3.000
ICJ H30 C30 H30A 107.900 3.000
ICJ H30 C30 C31 109.470 3.000
ICJ H30A C30 C31 109.470 3.000
ICJ C30 C31 H31B 109.470 3.000
ICJ C30 C31 H31A 109.470 3.000
ICJ C30 C31 H31 109.470 3.000
ICJ H31B C31 H31A 109.470 3.000
ICJ H31B C31 H31 109.470 3.000
ICJ H31A C31 H31 109.470 3.000
ICJ C22 C20 H20 108.340 3.000
ICJ C22 C20 C21 111.000 3.000
ICJ C22 C20 C17 111.000 3.000
ICJ H20 C20 C21 108.340 3.000
ICJ H20 C20 C17 108.340 3.000
ICJ C21 C20 C17 111.000 3.000
ICJ C20 C21 H21B 109.470 3.000
ICJ C20 C21 H21A 109.470 3.000
ICJ C20 C21 H21 109.470 3.000
ICJ H21B C21 H21A 109.470 3.000
ICJ H21B C21 H21 109.470 3.000
ICJ H21A C21 H21 109.470 3.000
ICJ C20 C17 H17 108.340 3.000
ICJ C20 C17 C13 111.000 3.000
ICJ C20 C17 C16 111.000 3.000
ICJ H17 C17 C13 108.340 3.000
ICJ H17 C17 C16 108.340 3.000
ICJ C13 C17 C16 111.000 3.000
ICJ C17 C13 C18 111.000 3.000
ICJ C17 C13 C12 111.000 3.000
ICJ C17 C13 C14 111.000 3.000
ICJ C18 C13 C12 111.000 3.000
ICJ C18 C13 C14 111.000 3.000
ICJ C12 C13 C14 111.000 3.000
ICJ C13 C18 H18B 109.470 3.000
ICJ C13 C18 H18A 109.470 3.000
ICJ C13 C18 H18 109.470 3.000
ICJ H18B C18 H18A 109.470 3.000
ICJ H18B C18 H18 109.470 3.000
ICJ H18A C18 H18 109.470 3.000
ICJ C13 C12 H12 109.470 3.000
ICJ C13 C12 H12A 109.470 3.000
ICJ C13 C12 C11 111.000 3.000
ICJ H12 C12 H12A 107.900 3.000
ICJ H12 C12 C11 109.470 3.000
ICJ H12A C12 C11 109.470 3.000
ICJ C12 C11 H11 109.470 3.000
ICJ C12 C11 H11A 109.470 3.000
ICJ C12 C11 C09 111.000 3.000
ICJ H11 C11 H11A 107.900 3.000
ICJ H11 C11 C09 109.470 3.000
ICJ H11A C11 C09 109.470 3.000
ICJ C11 C09 H09A 109.470 3.000
ICJ C11 C09 H09 109.470 3.000
ICJ C11 C09 C08 109.470 3.000
ICJ H09A C09 H09 107.900 3.000
ICJ H09A C09 C08 109.470 3.000
ICJ H09 C09 C08 109.470 3.000
ICJ C17 C16 H16 109.470 3.000
ICJ C17 C16 H16A 109.470 3.000
ICJ C17 C16 C15 111.000 3.000
ICJ H16 C16 H16A 107.900 3.000
ICJ H16 C16 C15 109.470 3.000
ICJ H16A C16 C15 109.470 3.000
ICJ C16 C15 H15 109.470 3.000
ICJ C16 C15 H15A 109.470 3.000
ICJ C16 C15 C14 111.000 3.000
ICJ H15 C15 H15A 107.900 3.000
ICJ H15 C15 C14 109.470 3.000
ICJ H15A C15 C14 109.470 3.000
ICJ C15 C14 H14 108.340 3.000
ICJ C15 C14 C08 109.470 3.000
ICJ C15 C14 C13 111.000 3.000
ICJ H14 C14 C08 108.810 3.000
ICJ H14 C14 C13 108.340 3.000
ICJ C08 C14 C13 109.470 3.000
ICJ C14 C08 C07 120.000 3.000
ICJ C14 C08 C09 120.000 3.000
ICJ C07 C08 C09 120.000 3.000
ICJ C08 C07 H07 120.000 3.000
ICJ C08 C07 C06 120.000 3.000
ICJ H07 C07 C06 120.000 3.000
ICJ C07 C06 H06 120.000 3.000
ICJ C07 C06 C05 120.000 3.000
ICJ H06 C06 C05 120.000 3.000
ICJ C06 C05 C04 120.000 3.000
ICJ C06 C05 C10 120.000 3.000
ICJ C04 C05 C10 120.000 3.000
ICJ C05 C04 H04 109.470 3.000
ICJ C05 C04 H04A 109.470 3.000
ICJ C05 C04 C03 109.470 3.000
ICJ H04 C04 H04A 107.900 3.000
ICJ H04 C04 C03 109.470 3.000
ICJ H04A C04 C03 109.470 3.000
ICJ C04 C03 H03 108.340 3.000
ICJ C04 C03 C02 109.470 3.000
ICJ C04 C03 O2 109.470 3.000
ICJ H03 C03 C02 108.340 3.000
ICJ H03 C03 O2 109.470 3.000
ICJ C02 C03 O2 109.470 3.000
ICJ C03 C02 H02A 109.470 3.000
ICJ C03 C02 H02 109.470 3.000
ICJ C03 C02 C01 111.000 3.000
ICJ H02A C02 H02 107.900 3.000
ICJ H02A C02 C01 109.470 3.000
ICJ H02 C02 C01 109.470 3.000
ICJ C03 O2 HO2 109.470 3.000
ICJ C05 C10 C19 120.000 3.000
ICJ C05 C10 C01 120.000 3.000
ICJ C19 C10 C01 120.000 3.000
ICJ C10 C19 H19A 120.000 3.000
ICJ C10 C19 H19 120.000 3.000
ICJ H19A C19 H19 120.000 3.000
ICJ C10 C01 H01 108.810 3.000
ICJ C10 C01 O1 109.470 3.000
ICJ C10 C01 C02 109.470 3.000
ICJ H01 C01 O1 109.470 3.000
ICJ H01 C01 C02 108.340 3.000
ICJ O1 C01 C02 109.470 3.000
ICJ C01 O1 HO1 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
ICJ var_1 HO3 O3 C24 C23 59.990 20.000 1
ICJ var_2 O3 C24 C25 C26 -59.959 20.000 3
ICJ var_3 C24 C25 C27 H27 60.020 20.000 3
ICJ var_4 C24 C25 C26 H26 59.953 20.000 3
ICJ var_5 O3 C24 C23 C22 63.680 20.000 3
ICJ var_6 C24 C23 C22 C20 64.426 20.000 3
ICJ var_7 C23 C22 C28 C29 64.963 20.000 3
ICJ var_8 C22 C28 C29 C30 179.986 20.000 3
ICJ var_9 C28 C29 C30 C31 179.979 20.000 3
ICJ var_10 C29 C30 C31 H31 -179.996 20.000 3
ICJ var_11 C23 C22 C20 C17 -174.854 20.000 3
ICJ var_12 C22 C20 C21 H21 65.021 20.000 3
ICJ var_13 C22 C20 C17 C16 58.709 20.000 3
ICJ var_14 C20 C17 C13 C12 90.000 20.000 1
ICJ var_15 C17 C13 C14 C15 60.000 20.000 1
ICJ var_16 C17 C13 C18 H18 -163.421 20.000 1
ICJ var_17 C17 C13 C12 C11 180.000 20.000 1
ICJ var_18 C13 C12 C11 C09 -60.000 20.000 3
ICJ var_19 C12 C11 C09 C08 60.000 20.000 3
ICJ var_20 C20 C17 C16 C15 120.000 20.000 3
ICJ var_21 C17 C16 C15 C14 30.000 20.000 3
ICJ var_22 C16 C15 C14 C08 -150.000 20.000 3
ICJ var_23 C15 C14 C08 C07 0.000 20.000 3
ICJ var_24 C14 C08 C09 C11 -60.000 20.000 3
ICJ CONST_1 C14 C08 C07 C06 179.718 0.000 0
ICJ var_25 C08 C07 C06 C05 -179.997 20.000 1
ICJ CONST_2 C07 C06 C05 C10 -0.055 0.000 0
ICJ var_26 C06 C05 C04 C03 -120.000 20.000 3
ICJ var_27 C05 C04 C03 O2 180.000 20.000 3
ICJ var_28 C04 C03 C02 C01 60.000 20.000 3
ICJ var_29 C04 C03 O2 HO2 -59.637 20.000 1
ICJ var_30 C06 C05 C10 C01 150.000 20.000 1
ICJ CONST_3 C05 C10 C19 H19 179.981 0.000 0
ICJ var_31 C05 C10 C01 O1 -60.000 20.000 3
ICJ var_32 C10 C01 C02 C03 -60.000 20.000 3
ICJ var_33 C10 C01 O1 HO1 -61.080 20.000 1
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
ICJ chir_01 C01 O1 C02 C10 negativ
ICJ chir_02 C03 O2 C02 C04 negativ
ICJ chir_03 C13 C12 C14 C17 negativ
ICJ chir_04 C14 C08 C13 C15 negativ
ICJ chir_05 C17 C13 C16 C20 positiv
ICJ chir_06 C20 C17 C21 C22 positiv
ICJ chir_07 C22 C20 C23 C28 positiv
ICJ chir_08 C24 O3 C23 C25 positiv
ICJ chir_09 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
ICJ plan-1 C05 0.020
ICJ plan-1 C04 0.020
ICJ plan-1 C06 0.020
ICJ plan-1 C10 0.020
ICJ plan-1 C07 0.020
ICJ plan-1 H06 0.020
ICJ plan-1 H07 0.020
ICJ plan-2 C07 0.020
ICJ plan-2 C06 0.020
ICJ plan-2 C08 0.020
ICJ plan-2 H07 0.020
ICJ plan-2 C09 0.020
ICJ plan-2 C14 0.020
ICJ plan-2 H06 0.020
ICJ plan-3 C10 0.020
ICJ plan-3 C01 0.020
ICJ plan-3 C05 0.020
ICJ plan-3 C19 0.020
ICJ plan-3 H19 0.020
ICJ plan-3 H19A 0.020
# ------------------------------------------------------
|
