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
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
|
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
CPO CPO 'COPROGEN ' non-polymer 108 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPO
#
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
CPO O13 O O 0.000 ******** ******** ********
CPO C34 C C 0.000 ******** ******** ********
CPO C35 C CH3 0.000 ******** ******** ********
CPO H353 H H 0.000 -999.635 ******** ********
CPO H352 H H 0.000 ******** ******** ********
CPO H351 H H 0.000 -999.002 ******** ********
CPO N6 N NH1 0.000 ******** ******** ********
CPO HN61 H H 0.000 NaN NaN NaN
CPO C24 C CH1 0.000 ******** ******** ********
CPO H241 H H 0.000 NaN NaN NaN
CPO C23 C C 0.000 ******** ******** ********
CPO O10 O O -0.500 ******** ******** ********
CPO O6 O O2 -0.500 ******** ******** ********
CPO C21 C CH2 0.000 ******** ******** ********
CPO H211 H H 0.000 ******** ******** ********
CPO H212 H H 0.000 ******** ******** ********
CPO C20 C CH2 0.000 ******** ******** ********
CPO H201 H H 0.000 ******** ******** ********
CPO H202 H H 0.000 ******** ******** ********
CPO C19 C C 0.000 ******** ******** ********
CPO "CJ'" C CH3 0.000 ******** ******** ********
CPO H193 H H 0.000 -999.635 ******** ********
CPO H192 H H 0.000 ******** ******** ********
CPO H191 H H 0.000 -999.002 ******** ********
CPO C18 C C1 0.000 ******** ******** ********
CPO H181 H H 0.000 NaN NaN NaN
CPO C25 C CH2 0.000 ******** ******** ********
CPO H251 H H 0.000 ******** ******** ********
CPO H252 H H 0.000 ******** ******** ********
CPO C26 C CH2 0.000 ******** ******** ********
CPO H261 H H 0.000 ******** ******** ********
CPO H262 H H 0.000 ******** ******** ********
CPO C27 C CH2 0.000 ******** ******** ********
CPO H271 H H 0.000 ******** ******** ********
CPO H272 H H 0.000 ******** ******** ********
CPO N5 N N 0.000 ******** ******** ********
CPO O11 O O2 0.000 ******** ******** ********
CPO C28 C C 0.000 ******** ******** ********
CPO C29 C C1 0.000 ******** ******** ********
CPO H292 H H 0.000 NaN NaN NaN
CPO C30 C C 0.000 ******** ******** ********
CPO C33 C CH3 0.000 ******** ******** ********
CPO H333 H H 0.000 -999.635 ******** ********
CPO H332 H H 0.000 ******** ******** ********
CPO H331 H H 0.000 -999.002 ******** ********
CPO C31 C CH2 0.000 ******** ******** ********
CPO H311 H H 0.000 ******** ******** ********
CPO H312 H H 0.000 ******** ******** ********
CPO C32 C CH2 0.000 ******** ******** ********
CPO H321 H H 0.000 ******** ******** ********
CPO H322 H H 0.000 ******** ******** ********
CPO O9 O OH1 0.000 ******** ******** ********
CPO H09 H H 0.000 -999.088 ******** ********
CPO O12 O O2 0.000 ******** ******** ********
CPO FE FE FE 0.000 ******** ******** ********
CPO O8 O O2 0.000 ******** ******** ********
CPO C17 C C 0.000 ******** ******** ********
CPO O2 O O2 0.000 ******** ******** ********
CPO N1 N N 0.000 ******** ******** ********
CPO C5 C CH2 0.000 ******** ******** ********
CPO H51 H H 0.000 ******** ******** ********
CPO H52 H H 0.000 ******** ******** ********
CPO C4 C CH2 0.000 ******** ******** ********
CPO H41 H H 0.000 ******** ******** ********
CPO H42 H H 0.000 ******** ******** ********
CPO C3 C CH2 0.000 ******** ******** ********
CPO H32 H H 0.000 ******** ******** ********
CPO H31 H H 0.000 ******** ******** ********
CPO O3 O O2 0.000 ******** ******** ********
CPO C6 C C 0.000 ******** ******** ********
CPO C16 C C1 0.000 ******** ******** ********
CPO H161 H H 0.000 NaN NaN NaN
CPO C13 C C 0.000 ******** ******** ********
CPO C14 C CH2 0.000 ******** ******** ********
CPO H141 H H 0.000 ******** ******** ********
CPO H142 H H 0.000 ******** ******** ********
CPO C15 C CH2 0.000 ******** ******** ********
CPO H151 H H 0.000 ******** ******** ********
CPO H152 H H 0.000 ******** ******** ********
CPO O5 O OH1 0.000 ******** ******** ********
CPO H05 H H 0.000 -999.088 ******** ********
CPO C12 C CH3 0.000 ******** ******** ********
CPO H123 H H 0.000 -999.635 ******** ********
CPO H122 H H 0.000 ******** ******** ********
CPO H121 H H 0.000 -999.002 ******** ********
CPO O7 O O2 0.000 ******** ******** ********
CPO N4 N N 0.000 ******** ******** ********
CPO C11 C CH2 0.000 ******** ******** ********
CPO H111 H H 0.000 ******** ******** ********
CPO H112 H H 0.000 ******** ******** ********
CPO C10 C CH2 0.000 ******** ******** ********
CPO H101 H H 0.000 ******** ******** ********
CPO H102 H H 0.000 ******** ******** ********
CPO C9 C CH2 0.000 ******** ******** ********
CPO H91 H H 0.000 ******** ******** ********
CPO H92 H H 0.000 ******** ******** ********
CPO C8 C CH1 0.000 ******** ******** ********
CPO H81 H H 0.000 NaN NaN NaN
CPO N3 N NH1 0.000 ******** ******** ********
CPO HN31 H H 0.000 NaN NaN NaN
CPO C1 C C 0.000 ******** ******** ********
CPO O1 O O 0.000 ******** ******** ********
CPO C7 C C 0.000 ******** ******** ********
CPO O4 O O 0.000 ******** ******** ********
CPO N2 N NH1 0.000 ******** ******** ********
CPO HN21 H H 0.000 NaN NaN NaN
CPO C2 C CH1 0.000 ******** ******** ********
CPO H21 H H 0.000 NaN NaN NaN
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
CPO O13 n/a C34 START
CPO C34 O13 N6 .
CPO C35 C34 H351 .
CPO H353 C35 . .
CPO H352 C35 . .
CPO H351 C35 . .
CPO N6 C34 C24 .
CPO HN61 N6 . .
CPO C24 N6 C25 .
CPO H241 C24 . .
CPO C23 C24 O6 .
CPO O10 C23 . .
CPO O6 C23 C21 .
CPO C21 O6 C20 .
CPO H211 C21 . .
CPO H212 C21 . .
CPO C20 C21 C19 .
CPO H201 C20 . .
CPO H202 C20 . .
CPO C19 C20 C18 .
CPO "CJ'" C19 H191 .
CPO H193 "CJ'" . .
CPO H192 "CJ'" . .
CPO H191 "CJ'" . .
CPO C18 C19 H181 .
CPO H181 C18 . .
CPO C25 C24 C26 .
CPO H251 C25 . .
CPO H252 C25 . .
CPO C26 C25 C27 .
CPO H261 C26 . .
CPO H262 C26 . .
CPO C27 C26 N5 .
CPO H271 C27 . .
CPO H272 C27 . .
CPO N5 C27 C28 .
CPO O11 N5 . .
CPO C28 N5 O12 .
CPO C29 C28 C30 .
CPO H292 C29 . .
CPO C30 C29 C31 .
CPO C33 C30 H331 .
CPO H333 C33 . .
CPO H332 C33 . .
CPO H331 C33 . .
CPO C31 C30 C32 .
CPO H311 C31 . .
CPO H312 C31 . .
CPO C32 C31 O9 .
CPO H321 C32 . .
CPO H322 C32 . .
CPO O9 C32 H09 .
CPO H09 O9 . .
CPO O12 C28 FE .
CPO FE O12 O7 .
CPO O8 FE C17 .
CPO C17 O8 . .
CPO O2 FE N1 .
CPO N1 O2 C5 .
CPO C5 N1 C4 .
CPO H51 C5 . .
CPO H52 C5 . .
CPO C4 C5 C3 .
CPO H41 C4 . .
CPO H42 C4 . .
CPO C3 C4 H31 .
CPO H32 C3 . .
CPO H31 C3 . .
CPO O3 FE C6 .
CPO C6 O3 C16 .
CPO C16 C6 C13 .
CPO H161 C16 . .
CPO C13 C16 C12 .
CPO C14 C13 C15 .
CPO H141 C14 . .
CPO H142 C14 . .
CPO C15 C14 O5 .
CPO H151 C15 . .
CPO H152 C15 . .
CPO O5 C15 H05 .
CPO H05 O5 . .
CPO C12 C13 H121 .
CPO H123 C12 . .
CPO H122 C12 . .
CPO H121 C12 . .
CPO O7 FE N4 .
CPO N4 O7 C11 .
CPO C11 N4 C10 .
CPO H111 C11 . .
CPO H112 C11 . .
CPO C10 C11 C9 .
CPO H101 C10 . .
CPO H102 C10 . .
CPO C9 C10 C8 .
CPO H91 C9 . .
CPO H92 C9 . .
CPO C8 C9 C7 .
CPO H81 C8 . .
CPO N3 C8 C1 .
CPO HN31 N3 . .
CPO C1 N3 O1 .
CPO O1 C1 . .
CPO C7 C8 N2 .
CPO O4 C7 . .
CPO N2 C7 C2 .
CPO HN21 N2 . .
CPO C2 N2 H21 .
CPO H21 C2 . END
CPO C1 C2 . ADD
CPO C2 C3 . ADD
CPO N1 C6 . ADD
CPO FE O11 . ADD
CPO N4 C17 . ADD
CPO 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
CPO C1 C2 single 1.500 0.020
CPO O1 C1 double 1.220 0.020
CPO C1 N3 single 1.330 0.020
CPO C2 C3 single 1.524 0.020
CPO C2 N2 single 1.450 0.020
CPO H21 C2 single 1.099 0.020
CPO C3 C4 single 1.524 0.020
CPO H31 C3 single 1.092 0.020
CPO H32 C3 single 1.092 0.020
CPO C4 C5 single 1.524 0.020
CPO H41 C4 single 1.092 0.020
CPO H42 C4 single 1.092 0.020
CPO C5 N1 single 1.455 0.020
CPO H51 C5 single 1.092 0.020
CPO H52 C5 single 1.092 0.020
CPO N1 C6 single 1.330 0.020
CPO N1 O2 single 1.255 0.020
CPO C6 O3 double 1.454 0.020
CPO C16 C6 single 1.475 0.020
CPO N2 C7 single 1.330 0.020
CPO HN21 N2 single 1.010 0.020
CPO O2 FE single 1.870 0.020
CPO O3 FE single 1.870 0.020
CPO C7 C8 single 1.500 0.020
CPO O4 C7 double 1.220 0.020
CPO C8 C9 single 1.524 0.020
CPO N3 C8 single 1.450 0.020
CPO H81 C8 single 1.099 0.020
CPO C9 C10 single 1.524 0.020
CPO H91 C9 single 1.092 0.020
CPO H92 C9 single 1.092 0.020
CPO C10 C11 single 1.524 0.020
CPO H101 C10 single 1.092 0.020
CPO H102 C10 single 1.092 0.020
CPO C11 N4 single 1.455 0.020
CPO H111 C11 single 1.092 0.020
CPO H112 C11 single 1.092 0.020
CPO HN31 N3 single 1.010 0.020
CPO C12 C13 single 1.500 0.020
CPO H121 C12 single 1.059 0.020
CPO H122 C12 single 1.059 0.020
CPO H123 C12 single 1.059 0.020
CPO C14 C13 single 1.510 0.020
CPO C13 C16 double 1.340 0.020
CPO C15 C14 single 1.524 0.020
CPO H141 C14 single 1.092 0.020
CPO H142 C14 single 1.092 0.020
CPO O5 C15 single 1.432 0.020
CPO H151 C15 single 1.092 0.020
CPO H152 C15 single 1.092 0.020
CPO H05 O5 single 0.967 0.020
CPO H161 C16 single 1.077 0.020
CPO O7 FE single 1.870 0.020
CPO O8 FE single 1.870 0.020
CPO FE O11 single 1.870 0.020
CPO FE O12 single 1.870 0.020
CPO N4 C17 single 1.330 0.020
CPO N4 O7 single 1.255 0.020
CPO C17 C18 single 1.475 0.020
CPO C17 O8 double 1.454 0.020
CPO C18 C19 double 1.340 0.020
CPO H181 C18 single 1.077 0.020
CPO C19 C20 single 1.510 0.020
CPO "CJ'" C19 single 1.500 0.020
CPO C20 C21 single 1.524 0.020
CPO H201 C20 single 1.092 0.020
CPO H202 C20 single 1.092 0.020
CPO C21 O6 single 1.426 0.020
CPO H211 C21 single 1.092 0.020
CPO H212 C21 single 1.092 0.020
CPO O6 C23 deloc 1.454 0.020
CPO C23 C24 single 1.500 0.020
CPO O10 C23 deloc 1.220 0.020
CPO C25 C24 single 1.524 0.020
CPO C24 N6 single 1.450 0.020
CPO H241 C24 single 1.099 0.020
CPO C26 C25 single 1.524 0.020
CPO H251 C25 single 1.092 0.020
CPO H252 C25 single 1.092 0.020
CPO C27 C26 single 1.524 0.020
CPO H261 C26 single 1.092 0.020
CPO H262 C26 single 1.092 0.020
CPO N5 C27 single 1.455 0.020
CPO H271 C27 single 1.092 0.020
CPO H272 C27 single 1.092 0.020
CPO C28 N5 single 1.330 0.020
CPO O11 N5 single 1.255 0.020
CPO C29 C28 single 1.475 0.020
CPO O12 C28 double 1.454 0.020
CPO C30 C29 double 1.340 0.020
CPO H292 C29 single 1.077 0.020
CPO C31 C30 single 1.510 0.020
CPO C33 C30 single 1.500 0.020
CPO C32 C31 single 1.524 0.020
CPO H311 C31 single 1.092 0.020
CPO H312 C31 single 1.092 0.020
CPO O9 C32 single 1.432 0.020
CPO H321 C32 single 1.092 0.020
CPO H322 C32 single 1.092 0.020
CPO H09 O9 single 0.967 0.020
CPO H331 C33 single 1.059 0.020
CPO H332 C33 single 1.059 0.020
CPO H333 C33 single 1.059 0.020
CPO N6 C34 single 1.330 0.020
CPO HN61 N6 single 1.010 0.020
CPO C34 O13 double 1.220 0.020
CPO C35 C34 single 1.500 0.020
CPO H351 C35 single 1.059 0.020
CPO H352 C35 single 1.059 0.020
CPO H353 C35 single 1.059 0.020
CPO H191 "CJ'" single 1.059 0.020
CPO H192 "CJ'" single 1.059 0.020
CPO H193 "CJ'" 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
CPO O13 C34 C35 123.000 3.000
CPO O13 C34 N6 123.000 3.000
CPO C35 C34 N6 116.500 3.000
CPO C34 C35 H353 109.470 3.000
CPO C34 C35 H352 109.470 3.000
CPO C34 C35 H351 109.470 3.000
CPO H353 C35 H352 109.470 3.000
CPO H353 C35 H351 109.470 3.000
CPO H352 C35 H351 109.470 3.000
CPO C34 N6 HN61 120.000 3.000
CPO C34 N6 C24 121.500 3.000
CPO HN61 N6 C24 118.500 3.000
CPO N6 C24 H241 108.550 3.000
CPO N6 C24 C23 111.600 3.000
CPO N6 C24 C25 110.000 3.000
CPO H241 C24 C23 108.810 3.000
CPO H241 C24 C25 108.340 3.000
CPO C23 C24 C25 109.470 3.000
CPO C24 C23 O10 120.500 3.000
CPO C24 C23 O6 120.000 3.000
CPO O10 C23 O6 119.000 3.000
CPO C23 O6 C21 120.000 3.000
CPO O6 C21 H211 109.470 3.000
CPO O6 C21 H212 109.470 3.000
CPO O6 C21 C20 109.470 3.000
CPO H211 C21 H212 107.900 3.000
CPO H211 C21 C20 109.470 3.000
CPO H212 C21 C20 109.470 3.000
CPO C21 C20 H201 109.470 3.000
CPO C21 C20 H202 109.470 3.000
CPO C21 C20 C19 109.470 3.000
CPO H201 C20 H202 107.900 3.000
CPO H201 C20 C19 109.470 3.000
CPO H202 C20 C19 109.470 3.000
CPO C20 C19 "CJ'" 120.000 3.000
CPO C20 C19 C18 120.000 3.000
CPO "CJ'" C19 C18 120.000 3.000
CPO C19 "CJ'" H193 109.470 3.000
CPO C19 "CJ'" H192 109.470 3.000
CPO C19 "CJ'" H191 109.470 3.000
CPO H193 "CJ'" H192 109.470 3.000
CPO H193 "CJ'" H191 109.470 3.000
CPO H192 "CJ'" H191 109.470 3.000
CPO C19 C18 H181 120.000 3.000
CPO C19 C18 C17 120.000 3.000
CPO H181 C18 C17 120.000 3.000
CPO C24 C25 H251 109.470 3.000
CPO C24 C25 H252 109.470 3.000
CPO C24 C25 C26 111.000 3.000
CPO H251 C25 H252 107.900 3.000
CPO H251 C25 C26 109.470 3.000
CPO H252 C25 C26 109.470 3.000
CPO C25 C26 H261 109.470 3.000
CPO C25 C26 H262 109.470 3.000
CPO C25 C26 C27 111.000 3.000
CPO H261 C26 H262 107.900 3.000
CPO H261 C26 C27 109.470 3.000
CPO H262 C26 C27 109.470 3.000
CPO C26 C27 H271 109.470 3.000
CPO C26 C27 H272 109.470 3.000
CPO C26 C27 N5 105.000 3.000
CPO H271 C27 H272 107.900 3.000
CPO H271 C27 N5 109.470 3.000
CPO H272 C27 N5 109.470 3.000
CPO C27 N5 O11 120.000 3.000
CPO C27 N5 C28 127.000 3.000
CPO O11 N5 C28 120.000 3.000
CPO N5 O11 FE 120.000 3.000
CPO N5 C28 C29 116.500 3.000
CPO N5 C28 O12 120.000 3.000
CPO C29 C28 O12 120.000 3.000
CPO C28 C29 H292 120.000 3.000
CPO C28 C29 C30 120.000 3.000
CPO H292 C29 C30 120.000 3.000
CPO C29 C30 C33 120.000 3.000
CPO C29 C30 C31 120.000 3.000
CPO C33 C30 C31 120.000 3.000
CPO C30 C33 H333 109.470 3.000
CPO C30 C33 H332 109.470 3.000
CPO C30 C33 H331 109.470 3.000
CPO H333 C33 H332 109.470 3.000
CPO H333 C33 H331 109.470 3.000
CPO H332 C33 H331 109.470 3.000
CPO C30 C31 H311 109.470 3.000
CPO C30 C31 H312 109.470 3.000
CPO C30 C31 C32 109.470 3.000
CPO H311 C31 H312 107.900 3.000
CPO H311 C31 C32 109.470 3.000
CPO H312 C31 C32 109.470 3.000
CPO C31 C32 H321 109.470 3.000
CPO C31 C32 H322 109.470 3.000
CPO C31 C32 O9 109.470 3.000
CPO H321 C32 H322 107.900 3.000
CPO H321 C32 O9 109.470 3.000
CPO H322 C32 O9 109.470 3.000
CPO C32 O9 H09 109.470 3.000
CPO C28 O12 FE 120.000 3.000
CPO O12 FE O8 90.000 3.000
CPO O12 FE O2 90.000 3.000
CPO O12 FE O3 90.000 3.000
CPO O12 FE O7 90.000 3.000
CPO O12 FE O11 90.000 3.000
CPO O8 FE O2 90.000 3.000
CPO O8 FE O3 90.000 3.000
CPO O2 FE O3 90.000 3.000
CPO O8 FE O7 90.000 3.000
CPO O2 FE O7 90.000 3.000
CPO O3 FE O7 90.000 3.000
CPO O8 FE O11 90.000 3.000
CPO O2 FE O11 90.000 3.000
CPO O3 FE O11 90.000 3.000
CPO O7 FE O11 90.000 3.000
CPO FE O8 C17 120.000 3.000
CPO O8 C17 N4 120.000 3.000
CPO O8 C17 C18 120.000 3.000
CPO N4 C17 C18 116.500 3.000
CPO FE O2 N1 120.000 3.000
CPO O2 N1 C5 120.000 3.000
CPO O2 N1 C6 120.000 3.000
CPO C5 N1 C6 127.000 3.000
CPO N1 C5 H51 109.470 3.000
CPO N1 C5 H52 109.470 3.000
CPO N1 C5 C4 105.000 3.000
CPO H51 C5 H52 107.900 3.000
CPO H51 C5 C4 109.470 3.000
CPO H52 C5 C4 109.470 3.000
CPO C5 C4 H41 109.470 3.000
CPO C5 C4 H42 109.470 3.000
CPO C5 C4 C3 111.000 3.000
CPO H41 C4 H42 107.900 3.000
CPO H41 C4 C3 109.470 3.000
CPO H42 C4 C3 109.470 3.000
CPO C4 C3 H32 109.470 3.000
CPO C4 C3 H31 109.470 3.000
CPO C4 C3 C2 111.000 3.000
CPO H32 C3 H31 107.900 3.000
CPO H32 C3 C2 109.470 3.000
CPO H31 C3 C2 109.470 3.000
CPO FE O3 C6 120.000 3.000
CPO O3 C6 C16 120.000 3.000
CPO O3 C6 N1 120.000 3.000
CPO C16 C6 N1 116.500 3.000
CPO C6 C16 H161 120.000 3.000
CPO C6 C16 C13 120.000 3.000
CPO H161 C16 C13 120.000 3.000
CPO C16 C13 C14 120.000 3.000
CPO C16 C13 C12 120.000 3.000
CPO C14 C13 C12 120.000 3.000
CPO C13 C14 H141 109.470 3.000
CPO C13 C14 H142 109.470 3.000
CPO C13 C14 C15 109.470 3.000
CPO H141 C14 H142 107.900 3.000
CPO H141 C14 C15 109.470 3.000
CPO H142 C14 C15 109.470 3.000
CPO C14 C15 H151 109.470 3.000
CPO C14 C15 H152 109.470 3.000
CPO C14 C15 O5 109.470 3.000
CPO H151 C15 H152 107.900 3.000
CPO H151 C15 O5 109.470 3.000
CPO H152 C15 O5 109.470 3.000
CPO C15 O5 H05 109.470 3.000
CPO C13 C12 H123 109.470 3.000
CPO C13 C12 H122 109.470 3.000
CPO C13 C12 H121 109.470 3.000
CPO H123 C12 H122 109.470 3.000
CPO H123 C12 H121 109.470 3.000
CPO H122 C12 H121 109.470 3.000
CPO FE O7 N4 120.000 3.000
CPO O7 N4 C11 120.000 3.000
CPO O7 N4 C17 120.000 3.000
CPO C11 N4 C17 127.000 3.000
CPO N4 C11 H111 109.470 3.000
CPO N4 C11 H112 109.470 3.000
CPO N4 C11 C10 105.000 3.000
CPO H111 C11 H112 107.900 3.000
CPO H111 C11 C10 109.470 3.000
CPO H112 C11 C10 109.470 3.000
CPO C11 C10 H101 109.470 3.000
CPO C11 C10 H102 109.470 3.000
CPO C11 C10 C9 111.000 3.000
CPO H101 C10 H102 107.900 3.000
CPO H101 C10 C9 109.470 3.000
CPO H102 C10 C9 109.470 3.000
CPO C10 C9 H91 109.470 3.000
CPO C10 C9 H92 109.470 3.000
CPO C10 C9 C8 111.000 3.000
CPO H91 C9 H92 107.900 3.000
CPO H91 C9 C8 109.470 3.000
CPO H92 C9 C8 109.470 3.000
CPO C9 C8 H81 108.340 3.000
CPO C9 C8 N3 110.000 3.000
CPO C9 C8 C7 109.470 3.000
CPO H81 C8 N3 108.550 3.000
CPO H81 C8 C7 108.810 3.000
CPO N3 C8 C7 111.600 3.000
CPO C8 N3 HN31 118.500 3.000
CPO C8 N3 C1 121.500 3.000
CPO HN31 N3 C1 120.000 3.000
CPO N3 C1 O1 123.000 3.000
CPO N3 C1 C2 116.500 3.000
CPO O1 C1 C2 120.500 3.000
CPO C8 C7 O4 120.500 3.000
CPO C8 C7 N2 116.500 3.000
CPO O4 C7 N2 123.000 3.000
CPO C7 N2 HN21 120.000 3.000
CPO C7 N2 C2 121.500 3.000
CPO HN21 N2 C2 118.500 3.000
CPO N2 C2 H21 108.550 3.000
CPO N2 C2 C1 111.600 3.000
CPO N2 C2 C3 110.000 3.000
CPO C1 C2 C3 109.470 3.000
CPO H21 C2 C1 108.810 3.000
CPO H21 C2 C3 108.340 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
CPO var_1 O13 C34 C35 H351 0.000 20.000 1
CPO CONST_1 O13 C34 N6 C24 0.000 0.000 0
CPO var_2 C34 N6 C24 C25 0.000 20.000 3
CPO var_3 N6 C24 C23 O6 0.000 20.000 3
CPO var_4 C24 C23 O6 C21 0.000 20.000 1
CPO var_5 C23 O6 C21 C20 0.000 20.000 1
CPO var_6 O6 C21 C20 C19 0.000 20.000 3
CPO var_7 C21 C20 C19 C18 0.000 20.000 3
CPO var_8 C20 C19 "CJ'" H191 0.000 20.000 1
CPO CONST_2 C20 C19 C18 C17 0.000 0.000 0
CPO var_9 N6 C24 C25 C26 0.000 20.000 3
CPO var_10 C24 C25 C26 C27 0.000 20.000 3
CPO var_11 C25 C26 C27 N5 0.000 20.000 3
CPO var_12 C26 C27 N5 C28 0.000 20.000 1
CPO var_13 C27 N5 O11 FE 0.000 20.000 1
CPO CONST_3 C27 N5 C28 O12 0.000 0.000 0
CPO var_14 N5 C28 C29 C30 0.000 20.000 1
CPO CONST_4 C28 C29 C30 C31 0.000 0.000 0
CPO var_15 C29 C30 C33 H331 0.000 20.000 1
CPO var_16 C29 C30 C31 C32 0.000 20.000 3
CPO var_17 C30 C31 C32 O9 0.000 20.000 3
CPO var_18 C31 C32 O9 H09 0.000 20.000 1
CPO var_19 N5 C28 O12 FE 0.000 20.000 1
CPO var_20 C28 O12 FE O7 0.000 20.000 1
CPO var_21 O12 FE O11 N5 0.000 20.000 1
CPO var_22 O12 FE O8 C17 0.000 20.000 1
CPO var_23 FE O8 C17 N4 0.000 20.000 1
CPO var_24 O8 C17 C18 C19 0.000 20.000 1
CPO var_25 O12 FE O2 N1 0.000 20.000 1
CPO var_26 FE O2 N1 C5 0.000 20.000 1
CPO CONST_5 O2 N1 C6 O3 0.000 0.000 0
CPO var_27 O2 N1 C5 C4 0.000 20.000 1
CPO var_28 N1 C5 C4 C3 0.000 20.000 3
CPO var_29 C5 C4 C3 C2 0.000 20.000 3
CPO var_30 O12 FE O3 C6 0.000 20.000 1
CPO var_31 FE O3 C6 C16 0.000 20.000 1
CPO var_32 O3 C6 C16 C13 0.000 20.000 1
CPO CONST_6 C6 C16 C13 C12 0.000 0.000 0
CPO var_33 C16 C13 C14 C15 0.000 20.000 3
CPO var_34 C13 C14 C15 O5 0.000 20.000 3
CPO var_35 C14 C15 O5 H05 0.000 20.000 1
CPO var_36 C16 C13 C12 H121 0.000 20.000 1
CPO var_37 O12 FE O7 N4 0.000 20.000 1
CPO var_38 FE O7 N4 C11 0.000 20.000 1
CPO CONST_7 O7 N4 C17 O8 0.000 0.000 0
CPO var_39 O7 N4 C11 C10 0.000 20.000 1
CPO var_40 N4 C11 C10 C9 0.000 20.000 3
CPO var_41 C11 C10 C9 C8 0.000 20.000 3
CPO var_42 C10 C9 C8 C7 0.000 20.000 3
CPO var_43 C9 C8 N3 C1 0.000 20.000 3
CPO CONST_8 C8 N3 C1 O1 0.000 0.000 0
CPO var_44 N3 C1 C2 N2 0.000 20.000 3
CPO var_45 C9 C8 C7 N2 0.000 20.000 3
CPO CONST_9 C8 C7 N2 C2 0.000 0.000 0
CPO var_46 C7 N2 C2 C1 0.000 20.000 3
CPO var_47 N2 C2 C3 C4 0.000 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
CPO chir_01 C2 C1 C3 N2 positiv
CPO chir_02 C8 C7 C9 N3 positiv
CPO chir_03 C24 C23 C25 N6 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
CPO plan-1 C1 0.020
CPO plan-1 C2 0.020
CPO plan-1 O1 0.020
CPO plan-1 N3 0.020
CPO plan-1 HN31 0.020
CPO plan-2 N1 0.020
CPO plan-2 C5 0.020
CPO plan-2 C6 0.020
CPO plan-2 O2 0.020
CPO plan-3 C6 0.020
CPO plan-3 N1 0.020
CPO plan-3 O3 0.020
CPO plan-3 C16 0.020
CPO plan-3 H161 0.020
CPO plan-4 N2 0.020
CPO plan-4 C2 0.020
CPO plan-4 C7 0.020
CPO plan-4 HN21 0.020
CPO plan-5 C7 0.020
CPO plan-5 N2 0.020
CPO plan-5 C8 0.020
CPO plan-5 O4 0.020
CPO plan-5 HN21 0.020
CPO plan-6 N3 0.020
CPO plan-6 C1 0.020
CPO plan-6 C8 0.020
CPO plan-6 HN31 0.020
CPO plan-7 C13 0.020
CPO plan-7 C12 0.020
CPO plan-7 C14 0.020
CPO plan-7 C16 0.020
CPO plan-7 C6 0.020
CPO plan-7 H161 0.020
CPO plan-8 N4 0.020
CPO plan-8 C11 0.020
CPO plan-8 C17 0.020
CPO plan-8 O7 0.020
CPO plan-9 C17 0.020
CPO plan-9 N4 0.020
CPO plan-9 C18 0.020
CPO plan-9 O8 0.020
CPO plan-9 H181 0.020
CPO plan-10 C18 0.020
CPO plan-10 C17 0.020
CPO plan-10 C19 0.020
CPO plan-10 H181 0.020
CPO plan-10 C20 0.020
CPO plan-10 "CJ'" 0.020
CPO plan-11 C23 0.020
CPO plan-11 O6 0.020
CPO plan-11 C24 0.020
CPO plan-11 O10 0.020
CPO plan-12 N5 0.020
CPO plan-12 C27 0.020
CPO plan-12 C28 0.020
CPO plan-12 O11 0.020
CPO plan-13 C28 0.020
CPO plan-13 N5 0.020
CPO plan-13 C29 0.020
CPO plan-13 O12 0.020
CPO plan-13 H292 0.020
CPO plan-14 C29 0.020
CPO plan-14 C28 0.020
CPO plan-14 C30 0.020
CPO plan-14 H292 0.020
CPO plan-14 C31 0.020
CPO plan-14 C33 0.020
CPO plan-15 N6 0.020
CPO plan-15 C24 0.020
CPO plan-15 C34 0.020
CPO plan-15 HN61 0.020
CPO plan-16 C34 0.020
CPO plan-16 N6 0.020
CPO plan-16 O13 0.020
CPO plan-16 C35 0.020
CPO plan-16 HN61 0.020
# ------------------------------------------------------
|
