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
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
|
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
PID PID 'PERIDININ ' non-polymer 96 46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PID
#
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
PID O7 O O -0.500 0.000 0.000 0.000
PID C30 C C 0.000 1.007 -0.535 0.514
PID C31 C CH3 0.000 1.441 -0.098 1.904
PID H313 H H 0.000 1.140 -0.823 2.617
PID H312 H H 0.000 2.496 0.005 1.934
PID H311 H H 0.000 0.992 0.833 2.142
PID O6 O O2 -0.500 1.443 -1.620 0.069
PID C27 C CH1 0.000 0.928 -1.997 -1.245
PID H27 H H 0.000 0.104 -1.335 -1.547
PID C26 C CH2 0.000 2.096 -1.910 -2.244
PID H261 H H 0.000 2.939 -2.366 -1.721
PID H262 H H 0.000 2.278 -0.839 -2.361
PID C25 C CT 0.000 1.936 -2.558 -3.626
PID CM7 C CH3 0.000 0.959 -1.728 -4.475
PID HM73 H H 0.000 0.828 -2.189 -5.421
PID HM72 H H 0.000 0.022 -1.667 -3.982
PID HM71 H H 0.000 1.347 -0.751 -4.613
PID CM6 C CH3 0.000 3.307 -2.632 -4.326
PID HM63 H H 0.000 3.983 -3.189 -3.728
PID HM62 H H 0.000 3.201 -3.106 -5.269
PID HM61 H H 0.000 3.689 -1.653 -4.467
PID C28 C CH2 0.000 0.453 -3.460 -1.156
PID H281 H H 0.000 -0.458 -3.413 -0.556
PID H282 H H 0.000 1.236 -3.965 -0.587
PID C29 C CT 0.000 0.177 -4.233 -2.441
PID CM8 C CH3 0.000 -0.032 -5.729 -2.192
PID HM83 H H 0.000 -0.241 -6.216 -3.110
PID HM82 H H 0.000 0.846 -6.144 -1.767
PID HM81 H H 0.000 -0.845 -5.868 -1.527
PID O5 O OH1 0.000 -1.005 -3.699 -3.025
PID HO5 H H 0.000 -1.749 -3.836 -2.424
PID C24 C C 0.000 1.368 -4.006 -3.418
PID C23 C CSP 0.000 1.927 -5.045 -4.057
PID C22 C C1 0.000 2.493 -6.092 -4.743
PID H22 H H 0.000 3.496 -5.987 -5.122
PID C21 C C 0.000 1.810 -7.286 -4.964
PID CM5 C CH3 0.000 0.287 -7.353 -4.817
PID HM53 H H 0.000 -0.156 -7.577 -5.756
PID HM52 H H 0.000 0.024 -8.110 -4.121
PID HM51 H H 0.000 -0.084 -6.420 -4.472
PID C20 C C1 0.000 2.550 -8.377 -5.401
PID H20 H H 0.000 3.623 -8.337 -5.315
PID C19 C C1 0.000 1.968 -9.530 -5.950
PID H19 H H 0.000 0.912 -9.577 -6.157
PID C18 C C1 0.000 2.807 -10.616 -6.218
PID H18 H H 0.000 3.863 -10.533 -6.022
PID C17 C C1 0.000 2.289 -11.818 -6.742
PID H17 H H 0.000 1.225 -11.907 -6.882
PID C16 C C1 0.000 3.122 -12.919 -7.092
PID H16 H H 0.000 4.187 -12.886 -6.935
PID C15 C C1 0.000 2.491 -14.071 -7.661
PID H15 H H 0.000 1.416 -14.076 -7.721
PID C14 C C 0.000 3.181 -15.199 -8.147
PID CM4 C CH3 0.000 4.684 -15.395 -7.857
PID HM43 H H 0.000 4.829 -16.265 -7.264
PID HM42 H H 0.000 5.219 -15.506 -8.768
PID HM41 H H 0.000 5.066 -14.554 -7.333
PID C13 C C1 0.000 2.411 -16.177 -8.842
PID H13 H H 0.000 1.346 -16.024 -8.894
PID C12 C CR5 0.000 2.926 -17.316 -9.461
PID O4 O O2 -0.500 4.276 -17.793 -9.536
PID C10 C CR5 0.000 4.313 -18.823 -10.245
PID O3 O O -0.500 5.282 -19.615 -10.218
PID C11 C CR15 0.000 2.111 -18.238 -10.172
PID H11 H H 0.000 1.036 -18.197 -10.298
PID C9 C CR5 0.000 2.965 -19.189 -10.665
PID C8 C C1 0.000 2.525 -20.329 -11.389
PID H8 H H 0.000 1.477 -20.433 -11.617
PID C7 C C1 0.000 3.424 -21.333 -11.817
PID H7 H H 0.000 4.479 -21.200 -11.646
PID C6 C CT 0.000 2.968 -22.521 -12.473
PID O1 O O2 0.000 1.710 -22.356 -13.291
PID C1 C CT 0.000 2.996 -22.545 -14.015
PID CM1 C CH3 0.000 3.592 -21.313 -14.724
PID HM13 H H 0.000 4.627 -21.467 -14.898
PID HM12 H H 0.000 3.100 -21.162 -15.651
PID HM11 H H 0.000 3.463 -20.454 -14.115
PID C5 C CT 0.000 3.076 -23.885 -11.668
PID CM2 C CH3 0.000 4.296 -23.876 -10.776
PID HM23 H H 0.000 4.323 -24.770 -10.211
PID HM22 H H 0.000 5.166 -23.807 -11.374
PID HM21 H H 0.000 4.246 -23.045 -10.123
PID CM3 C CH3 0.000 1.835 -24.067 -10.798
PID HM33 H H 0.000 0.975 -24.121 -11.416
PID HM32 H H 0.000 1.923 -24.963 -10.239
PID HM31 H H 0.000 1.743 -23.246 -10.136
PID C4 C CH2 0.000 3.166 -25.096 -12.608
PID H41 H H 0.000 2.753 -25.920 -12.022
PID H42 H H 0.000 4.238 -25.250 -12.744
PID C3 C CH1 0.000 2.476 -25.044 -13.979
PID H3 H H 0.000 1.391 -24.908 -13.867
PID O2 O OH1 0.000 2.769 -26.250 -14.705
PID HO2 H H 0.000 2.389 -27.008 -14.239
PID C2 C CH2 0.000 3.092 -23.882 -14.750
PID H22A H H 0.000 2.571 -23.811 -15.707
PID H21 H H 0.000 4.142 -24.127 -14.927
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
PID O7 n/a C30 START
PID C30 O7 O6 .
PID C31 C30 H311 .
PID H313 C31 . .
PID H312 C31 . .
PID H311 C31 . .
PID O6 C30 C27 .
PID C27 O6 C28 .
PID H27 C27 . .
PID C26 C27 C25 .
PID H261 C26 . .
PID H262 C26 . .
PID C25 C26 CM6 .
PID CM7 C25 HM71 .
PID HM73 CM7 . .
PID HM72 CM7 . .
PID HM71 CM7 . .
PID CM6 C25 HM61 .
PID HM63 CM6 . .
PID HM62 CM6 . .
PID HM61 CM6 . .
PID C28 C27 C29 .
PID H281 C28 . .
PID H282 C28 . .
PID C29 C28 C24 .
PID CM8 C29 HM81 .
PID HM83 CM8 . .
PID HM82 CM8 . .
PID HM81 CM8 . .
PID O5 C29 HO5 .
PID HO5 O5 . .
PID C24 C29 C23 .
PID C23 C24 C22 .
PID C22 C23 C21 .
PID H22 C22 . .
PID C21 C22 C20 .
PID CM5 C21 HM51 .
PID HM53 CM5 . .
PID HM52 CM5 . .
PID HM51 CM5 . .
PID C20 C21 C19 .
PID H20 C20 . .
PID C19 C20 C18 .
PID H19 C19 . .
PID C18 C19 C17 .
PID H18 C18 . .
PID C17 C18 C16 .
PID H17 C17 . .
PID C16 C17 C15 .
PID H16 C16 . .
PID C15 C16 C14 .
PID H15 C15 . .
PID C14 C15 C13 .
PID CM4 C14 HM41 .
PID HM43 CM4 . .
PID HM42 CM4 . .
PID HM41 CM4 . .
PID C13 C14 C12 .
PID H13 C13 . .
PID C12 C13 C11 .
PID O4 C12 C10 .
PID C10 O4 O3 .
PID O3 C10 . .
PID C11 C12 C9 .
PID H11 C11 . .
PID C9 C11 C8 .
PID C8 C9 C7 .
PID H8 C8 . .
PID C7 C8 C6 .
PID H7 C7 . .
PID C6 C7 C5 .
PID O1 C6 C1 .
PID C1 O1 CM1 .
PID CM1 C1 HM11 .
PID HM13 CM1 . .
PID HM12 CM1 . .
PID HM11 CM1 . .
PID C5 C6 C4 .
PID CM2 C5 HM21 .
PID HM23 CM2 . .
PID HM22 CM2 . .
PID HM21 CM2 . .
PID CM3 C5 HM31 .
PID HM33 CM3 . .
PID HM32 CM3 . .
PID HM31 CM3 . .
PID C4 C5 C3 .
PID H41 C4 . .
PID H42 C4 . .
PID C3 C4 C2 .
PID H3 C3 . .
PID O2 C3 HO2 .
PID HO2 O2 . .
PID C2 C3 H21 .
PID H22A C2 . .
PID H21 C2 . END
PID C1 C2 . ADD
PID C1 C6 . ADD
PID C9 C10 . ADD
PID C24 C25 . 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
PID C1 C2 single 1.524 0.020
PID C1 C6 single 1.524 0.020
PID CM1 C1 single 1.524 0.020
PID C1 O1 single 1.426 0.020
PID C2 C3 single 1.524 0.020
PID H21 C2 single 1.092 0.020
PID H22A C2 single 1.092 0.020
PID C3 C4 single 1.524 0.020
PID O2 C3 single 1.432 0.020
PID H3 C3 single 1.099 0.020
PID C4 C5 single 1.524 0.020
PID H41 C4 single 1.092 0.020
PID H42 C4 single 1.092 0.020
PID C5 C6 single 1.524 0.020
PID CM2 C5 single 1.524 0.020
PID CM3 C5 single 1.524 0.020
PID C6 C7 single 1.510 0.020
PID O1 C6 single 1.426 0.020
PID C7 C8 double 1.330 0.020
PID H7 C7 single 1.077 0.020
PID C8 C9 single 1.483 0.020
PID H8 C8 single 1.077 0.020
PID C9 C10 single 1.490 0.020
PID C9 C11 double 1.387 0.020
PID O3 C10 deloc 1.285 0.020
PID C10 O4 deloc 1.370 0.020
PID C11 C12 single 1.387 0.020
PID H11 C11 single 1.083 0.020
PID C12 C13 double 1.483 0.020
PID O4 C12 single 1.370 0.020
PID C13 C14 single 1.475 0.020
PID H13 C13 single 1.077 0.020
PID C14 C15 double 1.340 0.020
PID CM4 C14 single 1.500 0.020
PID C15 C16 single 1.460 0.020
PID H15 C15 single 1.077 0.020
PID C16 C17 double 1.330 0.020
PID H16 C16 single 1.077 0.020
PID C17 C18 single 1.460 0.020
PID H17 C17 single 1.077 0.020
PID C18 C19 double 1.330 0.020
PID H18 C18 single 1.077 0.020
PID C19 C20 single 1.460 0.020
PID H19 C19 single 1.077 0.020
PID C20 C21 double 1.340 0.020
PID H20 C20 single 1.077 0.020
PID C21 C22 single 1.475 0.020
PID CM5 C21 single 1.500 0.020
PID C22 C23 double 1.255 0.020
PID H22 C22 single 1.077 0.020
PID C23 C24 double 1.255 0.020
PID C24 C25 single 1.507 0.020
PID C24 C29 single 1.507 0.020
PID C25 C26 single 1.524 0.020
PID CM6 C25 single 1.524 0.020
PID CM7 C25 single 1.524 0.020
PID C26 C27 single 1.524 0.020
PID H261 C26 single 1.092 0.020
PID H262 C26 single 1.092 0.020
PID C28 C27 single 1.524 0.020
PID C27 O6 single 1.426 0.020
PID H27 C27 single 1.099 0.020
PID C29 C28 single 1.524 0.020
PID H281 C28 single 1.092 0.020
PID H282 C28 single 1.092 0.020
PID CM8 C29 single 1.524 0.020
PID O5 C29 single 1.432 0.020
PID C31 C30 single 1.500 0.020
PID O6 C30 deloc 1.454 0.020
PID C30 O7 deloc 1.220 0.020
PID H311 C31 single 1.059 0.020
PID H312 C31 single 1.059 0.020
PID H313 C31 single 1.059 0.020
PID HM11 CM1 single 1.059 0.020
PID HM12 CM1 single 1.059 0.020
PID HM13 CM1 single 1.059 0.020
PID HM21 CM2 single 1.059 0.020
PID HM22 CM2 single 1.059 0.020
PID HM23 CM2 single 1.059 0.020
PID HM31 CM3 single 1.059 0.020
PID HM32 CM3 single 1.059 0.020
PID HM33 CM3 single 1.059 0.020
PID HM41 CM4 single 1.059 0.020
PID HM42 CM4 single 1.059 0.020
PID HM43 CM4 single 1.059 0.020
PID HM51 CM5 single 1.059 0.020
PID HM52 CM5 single 1.059 0.020
PID HM53 CM5 single 1.059 0.020
PID HM61 CM6 single 1.059 0.020
PID HM62 CM6 single 1.059 0.020
PID HM63 CM6 single 1.059 0.020
PID HM71 CM7 single 1.059 0.020
PID HM72 CM7 single 1.059 0.020
PID HM73 CM7 single 1.059 0.020
PID HM81 CM8 single 1.059 0.020
PID HM82 CM8 single 1.059 0.020
PID HM83 CM8 single 1.059 0.020
PID HO2 O2 single 0.967 0.020
PID HO5 O5 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
PID O7 C30 C31 123.000 3.000
PID O7 C30 O6 119.000 3.000
PID C31 C30 O6 120.000 3.000
PID C30 C31 H313 109.470 3.000
PID C30 C31 H312 109.470 3.000
PID C30 C31 H311 109.470 3.000
PID H313 C31 H312 109.470 3.000
PID H313 C31 H311 109.470 3.000
PID H312 C31 H311 109.470 3.000
PID C30 O6 C27 111.800 3.000
PID O6 C27 H27 109.470 3.000
PID O6 C27 C26 109.470 3.000
PID O6 C27 C28 109.470 3.000
PID H27 C27 C26 108.340 3.000
PID H27 C27 C28 108.340 3.000
PID C26 C27 C28 109.470 3.000
PID C27 C26 H261 109.470 3.000
PID C27 C26 H262 109.470 3.000
PID C27 C26 C25 111.000 3.000
PID H261 C26 H262 107.900 3.000
PID H261 C26 C25 109.470 3.000
PID H262 C26 C25 109.470 3.000
PID C26 C25 CM7 111.000 3.000
PID C26 C25 CM6 111.000 3.000
PID C26 C25 C24 109.470 3.000
PID CM7 C25 CM6 111.000 3.000
PID CM7 C25 C24 109.470 3.000
PID CM6 C25 C24 109.470 3.000
PID C25 CM7 HM73 109.470 3.000
PID C25 CM7 HM72 109.470 3.000
PID C25 CM7 HM71 109.470 3.000
PID HM73 CM7 HM72 109.470 3.000
PID HM73 CM7 HM71 109.470 3.000
PID HM72 CM7 HM71 109.470 3.000
PID C25 CM6 HM63 109.470 3.000
PID C25 CM6 HM62 109.470 3.000
PID C25 CM6 HM61 109.470 3.000
PID HM63 CM6 HM62 109.470 3.000
PID HM63 CM6 HM61 109.470 3.000
PID HM62 CM6 HM61 109.470 3.000
PID C27 C28 H281 109.470 3.000
PID C27 C28 H282 109.470 3.000
PID C27 C28 C29 111.000 3.000
PID H281 C28 H282 107.900 3.000
PID H281 C28 C29 109.470 3.000
PID H282 C28 C29 109.470 3.000
PID C28 C29 CM8 111.000 3.000
PID C28 C29 O5 109.470 3.000
PID C28 C29 C24 109.470 3.000
PID CM8 C29 O5 109.470 3.000
PID CM8 C29 C24 109.470 3.000
PID O5 C29 C24 109.470 3.000
PID C29 CM8 HM83 109.470 3.000
PID C29 CM8 HM82 109.470 3.000
PID C29 CM8 HM81 109.470 3.000
PID HM83 CM8 HM82 109.470 3.000
PID HM83 CM8 HM81 109.470 3.000
PID HM82 CM8 HM81 109.470 3.000
PID C29 O5 HO5 109.470 3.000
PID C29 C24 C23 120.000 3.000
PID C29 C24 C25 120.000 3.000
PID C23 C24 C25 120.000 3.000
PID C24 C23 C22 180.000 3.000
PID C23 C22 H22 120.000 3.000
PID C23 C22 C21 120.000 3.000
PID H22 C22 C21 120.000 3.000
PID C22 C21 CM5 120.000 3.000
PID C22 C21 C20 120.000 3.000
PID CM5 C21 C20 120.000 3.000
PID C21 CM5 HM53 109.470 3.000
PID C21 CM5 HM52 109.470 3.000
PID C21 CM5 HM51 109.470 3.000
PID HM53 CM5 HM52 109.470 3.000
PID HM53 CM5 HM51 109.470 3.000
PID HM52 CM5 HM51 109.470 3.000
PID C21 C20 H20 120.000 3.000
PID C21 C20 C19 120.000 3.000
PID H20 C20 C19 120.000 3.000
PID C20 C19 H19 120.000 3.000
PID C20 C19 C18 120.000 3.000
PID H19 C19 C18 120.000 3.000
PID C19 C18 H18 120.000 3.000
PID C19 C18 C17 120.000 3.000
PID H18 C18 C17 120.000 3.000
PID C18 C17 H17 120.000 3.000
PID C18 C17 C16 120.000 3.000
PID H17 C17 C16 120.000 3.000
PID C17 C16 H16 120.000 3.000
PID C17 C16 C15 120.000 3.000
PID H16 C16 C15 120.000 3.000
PID C16 C15 H15 120.000 3.000
PID C16 C15 C14 120.000 3.000
PID H15 C15 C14 120.000 3.000
PID C15 C14 CM4 120.000 3.000
PID C15 C14 C13 120.000 3.000
PID CM4 C14 C13 120.000 3.000
PID C14 CM4 HM43 109.470 3.000
PID C14 CM4 HM42 109.470 3.000
PID C14 CM4 HM41 109.470 3.000
PID HM43 CM4 HM42 109.470 3.000
PID HM43 CM4 HM41 109.470 3.000
PID HM42 CM4 HM41 109.470 3.000
PID C14 C13 H13 120.000 3.000
PID C14 C13 C12 120.000 3.000
PID H13 C13 C12 120.000 3.000
PID C13 C12 O4 108.000 3.000
PID C13 C12 C11 108.000 3.000
PID O4 C12 C11 108.000 3.000
PID C12 O4 C10 108.000 3.000
PID O4 C10 O3 108.000 3.000
PID O4 C10 C9 108.000 3.000
PID O3 C10 C9 108.000 3.000
PID C12 C11 H11 126.000 3.000
PID C12 C11 C9 108.000 3.000
PID H11 C11 C9 126.000 3.000
PID C11 C9 C8 108.000 3.000
PID C11 C9 C10 108.000 3.000
PID C8 C9 C10 117.000 3.000
PID C9 C8 H8 120.000 3.000
PID C9 C8 C7 120.000 3.000
PID H8 C8 C7 120.000 3.000
PID C8 C7 H7 120.000 3.000
PID C8 C7 C6 120.000 3.000
PID H7 C7 C6 120.000 3.000
PID C7 C6 O1 109.470 3.000
PID C7 C6 C5 111.000 3.000
PID C7 C6 C1 111.000 3.000
PID O1 C6 C5 109.470 3.000
PID O1 C6 C1 57.699 3.000
PID C5 C6 C1 111.000 3.000
PID C6 O1 C1 64.601 3.000
PID O1 C1 CM1 109.470 3.000
PID O1 C1 C2 109.470 3.000
PID O1 C1 C6 57.699 3.000
PID C2 C1 C6 111.000 3.000
PID CM1 C1 C2 111.000 3.000
PID CM1 C1 C6 111.000 3.000
PID C1 CM1 HM13 109.470 3.000
PID C1 CM1 HM12 109.470 3.000
PID C1 CM1 HM11 109.470 3.000
PID HM13 CM1 HM12 109.470 3.000
PID HM13 CM1 HM11 109.470 3.000
PID HM12 CM1 HM11 109.470 3.000
PID C6 C5 CM2 111.000 3.000
PID C6 C5 CM3 111.000 3.000
PID C6 C5 C4 111.000 3.000
PID CM2 C5 CM3 111.000 3.000
PID CM2 C5 C4 111.000 3.000
PID CM3 C5 C4 111.000 3.000
PID C5 CM2 HM23 109.470 3.000
PID C5 CM2 HM22 109.470 3.000
PID C5 CM2 HM21 109.470 3.000
PID HM23 CM2 HM22 109.470 3.000
PID HM23 CM2 HM21 109.470 3.000
PID HM22 CM2 HM21 109.470 3.000
PID C5 CM3 HM33 109.470 3.000
PID C5 CM3 HM32 109.470 3.000
PID C5 CM3 HM31 109.470 3.000
PID HM33 CM3 HM32 109.470 3.000
PID HM33 CM3 HM31 109.470 3.000
PID HM32 CM3 HM31 109.470 3.000
PID C5 C4 H41 109.470 3.000
PID C5 C4 H42 109.470 3.000
PID C5 C4 C3 111.000 3.000
PID H41 C4 H42 107.900 3.000
PID H41 C4 C3 109.470 3.000
PID H42 C4 C3 109.470 3.000
PID C4 C3 H3 108.340 3.000
PID C4 C3 O2 109.470 3.000
PID C4 C3 C2 109.470 3.000
PID H3 C3 O2 109.470 3.000
PID H3 C3 C2 108.340 3.000
PID O2 C3 C2 109.470 3.000
PID C3 O2 HO2 109.470 3.000
PID C3 C2 H22A 109.470 3.000
PID C3 C2 H21 109.470 3.000
PID C3 C2 C1 111.000 3.000
PID H22A C2 H21 107.900 3.000
PID H22A C2 C1 109.470 3.000
PID H21 C2 C1 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
PID var_1 O7 C30 C31 H311 -17.523 20.000 1
PID var_2 O7 C30 O6 C27 15.018 20.000 1
PID var_3 C30 O6 C27 C28 -131.047 20.000 1
PID var_4 O6 C27 C26 C25 180.000 20.000 3
PID var_5 C27 C26 C25 CM6 180.000 20.000 1
PID var_6 C26 C25 CM7 HM71 61.532 20.000 1
PID var_7 C26 C25 CM6 HM61 -61.651 20.000 1
PID var_8 O6 C27 C28 C29 180.000 20.000 3
PID var_9 C27 C28 C29 C24 60.000 20.000 1
PID var_10 C28 C29 CM8 HM81 58.681 20.000 1
PID var_11 C28 C29 O5 HO5 -62.549 20.000 1
PID var_12 C28 C29 C24 C23 120.000 20.000 1
PID var_13 C29 C24 C25 C26 60.000 20.000 1
PID var_14 C29 C24 C23 C22 124.788 20.000 1
PID var_15 C24 C23 C22 C21 -102.508 20.000 1
PID var_16 C23 C22 C21 C20 -166.264 20.000 1
PID var_17 C22 C21 CM5 HM51 -4.202 20.000 1
PID CONST_1 C22 C21 C20 C19 -164.919 0.000 0
PID var_18 C21 C20 C19 C18 -173.213 20.000 1
PID CONST_2 C20 C19 C18 C17 178.615 0.000 0
PID var_19 C19 C18 C17 C16 176.650 20.000 1
PID CONST_3 C18 C17 C16 C15 -177.778 0.000 0
PID var_20 C17 C16 C15 C14 175.236 20.000 1
PID CONST_4 C16 C15 C14 C13 -171.828 0.000 0
PID var_21 C15 C14 CM4 HM41 -3.954 20.000 1
PID var_22 C15 C14 C13 C12 176.050 20.000 1
PID CONST_5 C14 C13 C12 C11 -178.213 0.000 0
PID CONST_6 C13 C12 O4 C10 180.000 0.000 0
PID CONST_7 C12 O4 C10 O3 -150.000 0.000 0
PID CONST_8 C13 C12 C11 C9 180.000 0.000 0
PID CONST_9 C12 C11 C9 C8 180.000 0.000 0
PID CONST_10 C11 C9 C10 O4 0.000 0.000 0
PID var_23 C11 C9 C8 C7 -176.238 20.000 1
PID CONST_11 C9 C8 C7 C6 176.051 0.000 0
PID var_24 C8 C7 C6 C5 -109.993 20.000 1
PID var_25 C7 C6 O1 C1 108.367 20.000 1
PID var_26 C6 O1 C1 CM1 -106.970 20.000 1
PID var_27 O1 C1 C2 C3 -30.000 20.000 1
PID var_28 O1 C1 C6 C7 -90.000 20.000 1
PID var_29 O1 C1 CM1 HM11 40.111 20.000 1
PID var_30 C7 C6 C5 C4 -150.000 20.000 1
PID var_31 C6 C5 CM2 HM21 57.052 20.000 1
PID var_32 C6 C5 CM3 HM31 -58.233 20.000 1
PID var_33 C6 C5 C4 C3 -30.000 20.000 1
PID var_34 C5 C4 C3 C2 60.000 20.000 3
PID var_35 C4 C3 O2 HO2 63.910 20.000 1
PID var_36 C4 C3 C2 C1 -60.000 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
PID chir_01 C1 C2 C6 CM1 negativ
PID chir_02 C3 C2 C4 O2 positiv
PID chir_03 C5 C4 C6 CM2 positiv
PID chir_04 C6 C1 C5 C7 negativ
PID chir_05 C25 C24 C26 CM6 negativ
PID chir_06 C27 C26 C28 O6 negativ
PID chir_07 C29 C24 C28 CM8 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
PID plan-1 C7 0.020
PID plan-1 C6 0.020
PID plan-1 C8 0.020
PID plan-1 H7 0.020
PID plan-1 C9 0.020
PID plan-1 H8 0.020
PID plan-2 C9 0.020
PID plan-2 C8 0.020
PID plan-2 C10 0.020
PID plan-2 C11 0.020
PID plan-2 C12 0.020
PID plan-2 O4 0.020
PID plan-2 O3 0.020
PID plan-2 H11 0.020
PID plan-2 C13 0.020
PID plan-2 C14 0.020
PID plan-2 H13 0.020
PID plan-2 H8 0.020
PID plan-3 C14 0.020
PID plan-3 C13 0.020
PID plan-3 C15 0.020
PID plan-3 CM4 0.020
PID plan-3 C16 0.020
PID plan-3 H15 0.020
PID plan-3 H13 0.020
PID plan-3 H16 0.020
PID plan-4 C16 0.020
PID plan-4 C15 0.020
PID plan-4 C17 0.020
PID plan-4 H16 0.020
PID plan-4 C18 0.020
PID plan-4 H17 0.020
PID plan-4 H15 0.020
PID plan-4 H18 0.020
PID plan-5 C18 0.020
PID plan-5 C17 0.020
PID plan-5 C19 0.020
PID plan-5 H18 0.020
PID plan-5 C20 0.020
PID plan-5 H19 0.020
PID plan-5 H17 0.020
PID plan-5 H20 0.020
PID plan-6 C20 0.020
PID plan-6 C19 0.020
PID plan-6 C21 0.020
PID plan-6 H20 0.020
PID plan-6 C22 0.020
PID plan-6 CM5 0.020
PID plan-6 H19 0.020
PID plan-6 H22 0.020
PID plan-7 C22 0.020
PID plan-7 C21 0.020
PID plan-7 C23 0.020
PID plan-7 H22 0.020
PID plan-8 C24 0.020
PID plan-8 C23 0.020
PID plan-8 C25 0.020
PID plan-8 C29 0.020
PID plan-9 C30 0.020
PID plan-9 C31 0.020
PID plan-9 O6 0.020
PID plan-9 O7 0.020
# ------------------------------------------------------
|
