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
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
|
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
MAU MAU 'N-METHYL KIRROMYCIN ' non-polymer 120 58 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MAU
#
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
MAU O27 O O 0.000 0.000 0.000 0.000
MAU C27 C C 0.000 -0.995 -0.130 0.736
MAU C28 C CH1 0.000 -1.016 0.453 2.150
MAU HC82 H H 0.000 -1.992 0.235 2.605
MAU C29 C CT 0.000 -0.837 2.046 2.056
MAU O34 O O2 0.000 -1.829 2.565 1.215
MAU C33 C CH1 0.000 -1.841 3.746 0.949
MAU HC33 H H 0.000 -0.882 3.975 0.465
MAU C35 C C1 0.000 -2.906 3.926 -0.090
MAU HC53 H H 0.000 -2.891 4.828 -0.678
MAU C36 C C1 0.000 -3.894 3.017 -0.337
MAU HC63 H H 0.000 -3.943 2.110 0.242
MAU C37 C C1 0.000 -4.859 3.260 -1.353
MAU HC73 H H 0.000 -4.849 4.214 -1.853
MAU C38 C C1 0.000 -5.798 2.341 -1.725
MAU HC83 H H 0.000 -6.496 2.606 -2.501
MAU C39 C CH3 0.000 -5.905 0.962 -1.093
MAU H393 H H 0.000 -5.000 0.431 -1.244
MAU H392 H H 0.000 -6.086 1.060 -0.054
MAU H391 H H 0.000 -6.704 0.427 -1.540
MAU C32 C CT 0.000 -1.943 4.643 2.173
MAU C47 C CH3 0.000 -3.324 4.525 2.843
MAU H473 H H 0.000 -3.503 3.516 3.117
MAU H472 H H 0.000 -3.352 5.133 3.711
MAU H471 H H 0.000 -4.076 4.843 2.168
MAU C48 C CH3 0.000 -1.731 6.105 1.825
MAU H483 H H 0.000 -1.742 6.682 2.712
MAU H482 H H 0.000 -0.798 6.219 1.339
MAU H481 H H 0.000 -2.507 6.429 1.182
MAU C31 C CH1 0.000 -0.793 4.188 3.117
MAU HC13 H H 0.000 0.143 4.376 2.572
MAU O31 O OH1 0.000 -0.739 4.983 4.277
MAU HO13 H H 0.000 -0.725 5.914 4.022
MAU C30 C CH1 0.000 -0.819 2.707 3.412
MAU H30 H H 0.000 0.067 2.404 3.987
MAU O30 O OH1 0.000 -1.790 2.469 3.991
MAU HO3 H H 0.000 -1.710 2.912 4.825
MAU O29 O OH1 0.000 0.431 2.331 1.391
MAU HO92 H H 0.000 0.560 3.289 1.325
MAU C45 C CH2 0.000 0.126 -0.157 3.076
MAU H451 H H 0.000 -0.065 0.137 4.110
MAU H452 H H 0.000 1.090 0.243 2.756
MAU C46 C CH3 0.000 0.145 -1.629 2.978
MAU H463 H H 0.000 -0.790 -2.007 3.289
MAU H462 H H 0.000 0.329 -1.904 1.975
MAU H461 H H 0.000 0.911 -2.005 3.601
MAU N26 N NH1 0.000 -2.113 -0.885 0.290
MAU HN62 H H 0.000 -2.889 -1.034 0.919
MAU C25 C CH2 0.000 -2.168 -1.447 -1.049
MAU H251 H H 0.000 -1.188 -1.333 -1.517
MAU H252 H H 0.000 -2.913 -0.899 -1.629
MAU C24 C C1 0.000 -2.540 -2.912 -1.002
MAU HC42 H H 0.000 -2.940 -3.378 -1.887
MAU C23 C C1 0.000 -2.386 -3.651 0.115
MAU HC32 H H 0.000 -2.012 -3.202 1.020
MAU C22 C C1 0.000 -2.737 -5.076 0.081
MAU HC22 H H 0.000 -3.115 -5.489 -0.840
MAU C21 C C 0.000 -2.606 -5.906 1.161
MAU C44 C CH3 0.000 -2.081 -5.401 2.509
MAU H443 H H 0.000 -2.808 -5.566 3.265
MAU H442 H H 0.000 -1.190 -5.919 2.766
MAU H441 H H 0.000 -1.873 -4.362 2.448
MAU C20 C CH1 0.000 -2.984 -7.381 0.979
MAU HC02 H H 0.000 -3.351 -7.531 -0.046
MAU O20 O O2 0.000 -1.777 -8.173 1.170
MAU C43 C CH3 0.000 -1.194 -8.534 -0.101
MAU H433 H H 0.000 -1.889 -9.104 -0.664
MAU H432 H H 0.000 -0.943 -7.657 -0.641
MAU H431 H H 0.000 -0.318 -9.109 0.058
MAU C19 C CH1 0.000 -4.094 -7.882 2.002
MAU HC91 H H 0.000 -3.686 -7.880 3.023
MAU C42 C CH3 0.000 -5.367 -6.948 1.932
MAU H423 H H 0.000 -5.102 -5.948 2.180
MAU H422 H H 0.000 -5.777 -6.961 0.951
MAU H421 H H 0.000 -6.107 -7.286 2.617
MAU C17 C CH1 0.000 -4.469 -9.368 1.575
MAU HC71 H H 0.000 -3.524 -9.905 1.417
MAU C16 C CH1 0.000 -5.281 -10.176 2.654
MAU HC61 H H 0.000 -4.756 -11.116 2.878
MAU O16 O OH1 0.000 -5.478 -9.437 3.873
MAU HO61 H H 0.000 -4.621 -9.263 4.287
MAU C15 C CH1 0.000 -6.598 -10.488 1.944
MAU HC51 H H 0.000 -6.966 -11.500 2.165
MAU O15 O OH1 0.000 -7.556 -9.465 2.287
MAU HO51 H H 0.000 -7.834 -9.576 3.207
MAU O18 O O2 0.000 -5.045 -9.352 0.519
MAU C14 C CH1 0.000 -6.132 -10.333 0.466
MAU HC41 H H 0.000 -5.758 -11.293 0.083
MAU C13 C C1 0.000 -7.190 -9.772 -0.468
MAU HC31 H H 0.000 -7.472 -8.736 -0.386
MAU C12 C C1 0.000 -7.778 -10.543 -1.393
MAU HC21 H H 0.000 -7.514 -11.583 -1.483
MAU C11 C C1 0.000 -8.777 -9.957 -2.273
MAU HC11 H H 0.000 -9.066 -8.929 -2.133
MAU C10 C C1 0.000 -9.346 -10.672 -3.256
MAU HC01 H H 0.000 -9.077 -11.701 -3.426
MAU C9 C C1 0.000 -10.349 -9.998 -4.090
MAU HC9 H H 0.000 -10.830 -9.128 -3.677
MAU C8 C C 0.000 -10.726 -10.386 -5.356
MAU C41 C CH3 0.000 -10.089 -11.587 -6.047
MAU H413 H H 0.000 -10.836 -12.302 -6.283
MAU H412 H H 0.000 -9.612 -11.274 -6.941
MAU H411 H H 0.000 -9.371 -12.031 -5.405
MAU C7 C C 0.000 -11.787 -9.592 -6.091
MAU O7 O O 0.000 -12.175 -9.959 -7.206
MAU C3 C CR6 0.000 -12.402 -8.356 -5.500
MAU C4 C CR6 0.000 -13.282 -8.429 -4.364
MAU O4 O OH1 0.000 -13.571 -9.625 -3.800
MAU HO4 H H 0.000 -14.172 -9.490 -3.055
MAU C5 C CR16 0.000 -13.840 -7.246 -3.823
MAU HC5 H H 0.000 -14.503 -7.287 -2.967
MAU C6 C CR16 0.000 -13.511 -6.001 -4.427
MAU HC6 H H 0.000 -13.929 -5.087 -4.023
MAU N1 N NR6 0.000 -12.681 -5.937 -5.504
MAU C40 C CH3 0.000 -12.388 -4.613 -6.072
MAU H403 H H 0.000 -11.346 -4.429 -6.024
MAU H402 H H 0.000 -12.704 -4.584 -7.083
MAU H401 H H 0.000 -12.902 -3.869 -5.521
MAU C2 C CR6 0.000 -12.121 -7.060 -6.057
MAU O2 O O 0.000 -11.344 -6.965 -7.066
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
MAU O27 n/a C27 START
MAU C27 O27 N26 .
MAU C28 C27 C45 .
MAU HC82 C28 . .
MAU C29 C28 O29 .
MAU O34 C29 C33 .
MAU C33 O34 C32 .
MAU HC33 C33 . .
MAU C35 C33 C36 .
MAU HC53 C35 . .
MAU C36 C35 C37 .
MAU HC63 C36 . .
MAU C37 C36 C38 .
MAU HC73 C37 . .
MAU C38 C37 C39 .
MAU HC83 C38 . .
MAU C39 C38 H391 .
MAU H393 C39 . .
MAU H392 C39 . .
MAU H391 C39 . .
MAU C32 C33 C31 .
MAU C47 C32 H471 .
MAU H473 C47 . .
MAU H472 C47 . .
MAU H471 C47 . .
MAU C48 C32 H481 .
MAU H483 C48 . .
MAU H482 C48 . .
MAU H481 C48 . .
MAU C31 C32 C30 .
MAU HC13 C31 . .
MAU O31 C31 HO13 .
MAU HO13 O31 . .
MAU C30 C31 O30 .
MAU H30 C30 . .
MAU O30 C30 HO3 .
MAU HO3 O30 . .
MAU O29 C29 HO92 .
MAU HO92 O29 . .
MAU C45 C28 C46 .
MAU H451 C45 . .
MAU H452 C45 . .
MAU C46 C45 H461 .
MAU H463 C46 . .
MAU H462 C46 . .
MAU H461 C46 . .
MAU N26 C27 C25 .
MAU HN62 N26 . .
MAU C25 N26 C24 .
MAU H251 C25 . .
MAU H252 C25 . .
MAU C24 C25 C23 .
MAU HC42 C24 . .
MAU C23 C24 C22 .
MAU HC32 C23 . .
MAU C22 C23 C21 .
MAU HC22 C22 . .
MAU C21 C22 C20 .
MAU C44 C21 H441 .
MAU H443 C44 . .
MAU H442 C44 . .
MAU H441 C44 . .
MAU C20 C21 C19 .
MAU HC02 C20 . .
MAU O20 C20 C43 .
MAU C43 O20 H431 .
MAU H433 C43 . .
MAU H432 C43 . .
MAU H431 C43 . .
MAU C19 C20 C17 .
MAU HC91 C19 . .
MAU C42 C19 H421 .
MAU H423 C42 . .
MAU H422 C42 . .
MAU H421 C42 . .
MAU C17 C19 O18 .
MAU HC71 C17 . .
MAU C16 C17 C15 .
MAU HC61 C16 . .
MAU O16 C16 HO61 .
MAU HO61 O16 . .
MAU C15 C16 O15 .
MAU HC51 C15 . .
MAU O15 C15 HO51 .
MAU HO51 O15 . .
MAU O18 C17 C14 .
MAU C14 O18 C13 .
MAU HC41 C14 . .
MAU C13 C14 C12 .
MAU HC31 C13 . .
MAU C12 C13 C11 .
MAU HC21 C12 . .
MAU C11 C12 C10 .
MAU HC11 C11 . .
MAU C10 C11 C9 .
MAU HC01 C10 . .
MAU C9 C10 C8 .
MAU HC9 C9 . .
MAU C8 C9 C7 .
MAU C41 C8 H411 .
MAU H413 C41 . .
MAU H412 C41 . .
MAU H411 C41 . .
MAU C7 C8 C3 .
MAU O7 C7 . .
MAU C3 C7 C4 .
MAU C4 C3 C5 .
MAU O4 C4 HO4 .
MAU HO4 O4 . .
MAU C5 C4 C6 .
MAU HC5 C5 . .
MAU C6 C5 N1 .
MAU HC6 C6 . .
MAU N1 C6 C2 .
MAU C40 N1 H401 .
MAU H403 C40 . .
MAU H402 C40 . .
MAU H401 C40 . .
MAU C2 N1 O2 .
MAU O2 C2 . END
MAU C2 C3 . ADD
MAU C14 C15 . ADD
MAU C29 C30 . 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
MAU C2 C3 single 1.487 0.020
MAU C2 N1 single 1.410 0.020
MAU O2 C2 double 1.250 0.020
MAU C4 C3 double 1.487 0.020
MAU C3 C7 single 1.500 0.020
MAU C5 C4 single 1.390 0.020
MAU O4 C4 single 1.362 0.020
MAU C6 C5 double 1.390 0.020
MAU HC5 C5 single 1.083 0.020
MAU N1 C6 single 1.337 0.020
MAU HC6 C6 single 1.083 0.020
MAU C7 C8 single 1.460 0.020
MAU O7 C7 double 1.220 0.020
MAU C8 C9 double 1.340 0.020
MAU C41 C8 single 1.500 0.020
MAU C20 C21 single 1.500 0.020
MAU C19 C20 single 1.524 0.020
MAU O20 C20 single 1.426 0.020
MAU HC02 C20 single 1.099 0.020
MAU C21 C22 double 1.340 0.020
MAU C44 C21 single 1.500 0.020
MAU C24 C25 single 1.510 0.020
MAU C23 C24 double 1.330 0.020
MAU HC42 C24 single 1.077 0.020
MAU C25 N26 single 1.450 0.020
MAU H251 C25 single 1.092 0.020
MAU H252 C25 single 1.092 0.020
MAU HO4 O4 single 0.967 0.020
MAU C9 C10 single 1.460 0.020
MAU HC9 C9 single 1.077 0.020
MAU C10 C11 double 1.330 0.020
MAU HC01 C10 single 1.077 0.020
MAU C11 C12 single 1.460 0.020
MAU HC11 C11 single 1.077 0.020
MAU C12 C13 double 1.330 0.020
MAU HC21 C12 single 1.077 0.020
MAU C13 C14 single 1.510 0.020
MAU HC31 C13 single 1.077 0.020
MAU C14 C15 single 1.524 0.020
MAU C14 O18 single 1.426 0.020
MAU HC41 C14 single 1.099 0.020
MAU C15 C16 single 1.524 0.020
MAU O15 C15 single 1.432 0.020
MAU HC51 C15 single 1.099 0.020
MAU C16 C17 single 1.524 0.020
MAU O16 C16 single 1.432 0.020
MAU HC61 C16 single 1.099 0.020
MAU C17 C19 single 1.524 0.020
MAU O18 C17 single 1.426 0.020
MAU HC71 C17 single 1.099 0.020
MAU C42 C19 single 1.524 0.020
MAU HC91 C19 single 1.099 0.020
MAU C22 C23 single 1.460 0.020
MAU HC22 C22 single 1.077 0.020
MAU HC32 C23 single 1.077 0.020
MAU HO51 O15 single 0.967 0.020
MAU C40 N1 single 1.465 0.020
MAU H401 C40 single 1.059 0.020
MAU H402 C40 single 1.059 0.020
MAU H403 C40 single 1.059 0.020
MAU H411 C41 single 1.059 0.020
MAU H412 C41 single 1.059 0.020
MAU H413 C41 single 1.059 0.020
MAU HO61 O16 single 0.967 0.020
MAU H421 C42 single 1.059 0.020
MAU H422 C42 single 1.059 0.020
MAU H423 C42 single 1.059 0.020
MAU C43 O20 single 1.426 0.020
MAU H431 C43 single 1.059 0.020
MAU H432 C43 single 1.059 0.020
MAU H433 C43 single 1.059 0.020
MAU H441 C44 single 1.059 0.020
MAU H442 C44 single 1.059 0.020
MAU H443 C44 single 1.059 0.020
MAU N26 C27 single 1.330 0.020
MAU HN62 N26 single 1.010 0.020
MAU C27 O27 double 1.220 0.020
MAU C28 C27 single 1.500 0.020
MAU C46 C45 single 1.513 0.020
MAU C45 C28 single 1.524 0.020
MAU H451 C45 single 1.092 0.020
MAU H452 C45 single 1.092 0.020
MAU H461 C46 single 1.059 0.020
MAU H462 C46 single 1.059 0.020
MAU H463 C46 single 1.059 0.020
MAU C29 C28 single 1.524 0.020
MAU HC82 C28 single 1.099 0.020
MAU O29 C29 single 1.432 0.020
MAU C29 C30 single 1.524 0.020
MAU O34 C29 single 1.426 0.020
MAU HO92 O29 single 0.967 0.020
MAU O30 C30 single 1.432 0.020
MAU C30 C31 single 1.524 0.020
MAU H30 C30 single 1.099 0.020
MAU HO3 O30 single 0.967 0.020
MAU O31 C31 single 1.432 0.020
MAU C31 C32 single 1.524 0.020
MAU HC13 C31 single 1.099 0.020
MAU HO13 O31 single 0.967 0.020
MAU C47 C32 single 1.524 0.020
MAU C48 C32 single 1.524 0.020
MAU C32 C33 single 1.524 0.020
MAU H471 C47 single 1.059 0.020
MAU H472 C47 single 1.059 0.020
MAU H473 C47 single 1.059 0.020
MAU H481 C48 single 1.059 0.020
MAU H482 C48 single 1.059 0.020
MAU H483 C48 single 1.059 0.020
MAU C33 O34 single 1.426 0.020
MAU C35 C33 single 1.510 0.020
MAU HC33 C33 single 1.099 0.020
MAU C36 C35 double 1.330 0.020
MAU HC53 C35 single 1.077 0.020
MAU C37 C36 single 1.460 0.020
MAU HC63 C36 single 1.077 0.020
MAU C38 C37 double 1.330 0.020
MAU HC73 C37 single 1.077 0.020
MAU C39 C38 single 1.510 0.020
MAU HC83 C38 single 1.077 0.020
MAU H391 C39 single 1.059 0.020
MAU H392 C39 single 1.059 0.020
MAU H393 C39 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
MAU O27 C27 C28 120.500 3.000
MAU O27 C27 N26 123.000 3.000
MAU C28 C27 N26 116.500 3.000
MAU C27 C28 HC82 108.810 3.000
MAU C27 C28 C29 109.470 3.000
MAU C27 C28 C45 109.470 3.000
MAU HC82 C28 C29 108.340 3.000
MAU HC82 C28 C45 108.340 3.000
MAU C29 C28 C45 111.000 3.000
MAU C28 C29 O34 109.470 3.000
MAU C28 C29 O29 109.470 3.000
MAU C28 C29 C30 111.000 3.000
MAU O34 C29 O29 109.470 3.000
MAU O34 C29 C30 109.470 3.000
MAU O29 C29 C30 109.470 3.000
MAU C29 O34 C33 111.800 3.000
MAU O34 C33 HC33 109.470 3.000
MAU O34 C33 C35 109.500 3.000
MAU O34 C33 C32 109.470 3.000
MAU HC33 C33 C35 108.810 3.000
MAU HC33 C33 C32 108.340 3.000
MAU C35 C33 C32 109.470 3.000
MAU C33 C35 HC53 120.000 3.000
MAU C33 C35 C36 120.000 3.000
MAU HC53 C35 C36 120.000 3.000
MAU C35 C36 HC63 120.000 3.000
MAU C35 C36 C37 120.000 3.000
MAU HC63 C36 C37 120.000 3.000
MAU C36 C37 HC73 120.000 3.000
MAU C36 C37 C38 120.000 3.000
MAU HC73 C37 C38 120.000 3.000
MAU C37 C38 HC83 120.000 3.000
MAU C37 C38 C39 120.000 3.000
MAU HC83 C38 C39 120.000 3.000
MAU C38 C39 H393 109.470 3.000
MAU C38 C39 H392 109.470 3.000
MAU C38 C39 H391 109.470 3.000
MAU H393 C39 H392 109.470 3.000
MAU H393 C39 H391 109.470 3.000
MAU H392 C39 H391 109.470 3.000
MAU C33 C32 C47 111.000 3.000
MAU C33 C32 C48 111.000 3.000
MAU C33 C32 C31 111.000 3.000
MAU C47 C32 C48 111.000 3.000
MAU C47 C32 C31 111.000 3.000
MAU C48 C32 C31 111.000 3.000
MAU C32 C47 H473 109.470 3.000
MAU C32 C47 H472 109.470 3.000
MAU C32 C47 H471 109.470 3.000
MAU H473 C47 H472 109.470 3.000
MAU H473 C47 H471 109.470 3.000
MAU H472 C47 H471 109.470 3.000
MAU C32 C48 H483 109.470 3.000
MAU C32 C48 H482 109.470 3.000
MAU C32 C48 H481 109.470 3.000
MAU H483 C48 H482 109.470 3.000
MAU H483 C48 H481 109.470 3.000
MAU H482 C48 H481 109.470 3.000
MAU C32 C31 HC13 108.340 3.000
MAU C32 C31 O31 109.470 3.000
MAU C32 C31 C30 111.000 3.000
MAU HC13 C31 O31 109.470 3.000
MAU HC13 C31 C30 108.340 3.000
MAU O31 C31 C30 109.470 3.000
MAU C31 O31 HO13 109.470 3.000
MAU C31 C30 H30 108.340 3.000
MAU C31 C30 O30 109.470 3.000
MAU C31 C30 C29 111.000 3.000
MAU H30 C30 O30 109.470 3.000
MAU H30 C30 C29 108.340 3.000
MAU O30 C30 C29 109.470 3.000
MAU C30 O30 HO3 109.470 3.000
MAU C29 O29 HO92 109.470 3.000
MAU C28 C45 H451 109.470 3.000
MAU C28 C45 H452 109.470 3.000
MAU C28 C45 C46 111.000 3.000
MAU H451 C45 H452 107.900 3.000
MAU H451 C45 C46 109.470 3.000
MAU H452 C45 C46 109.470 3.000
MAU C45 C46 H463 109.470 3.000
MAU C45 C46 H462 109.470 3.000
MAU C45 C46 H461 109.470 3.000
MAU H463 C46 H462 109.470 3.000
MAU H463 C46 H461 109.470 3.000
MAU H462 C46 H461 109.470 3.000
MAU C27 N26 HN62 120.000 3.000
MAU C27 N26 C25 121.500 3.000
MAU HN62 N26 C25 118.500 3.000
MAU N26 C25 H251 109.470 3.000
MAU N26 C25 H252 109.470 3.000
MAU N26 C25 C24 111.600 3.000
MAU H251 C25 H252 107.900 3.000
MAU H251 C25 C24 109.470 3.000
MAU H252 C25 C24 109.470 3.000
MAU C25 C24 HC42 120.000 3.000
MAU C25 C24 C23 120.000 3.000
MAU HC42 C24 C23 120.000 3.000
MAU C24 C23 HC32 120.000 3.000
MAU C24 C23 C22 120.000 3.000
MAU HC32 C23 C22 120.000 3.000
MAU C23 C22 HC22 120.000 3.000
MAU C23 C22 C21 120.000 3.000
MAU HC22 C22 C21 120.000 3.000
MAU C22 C21 C44 120.000 3.000
MAU C22 C21 C20 120.000 3.000
MAU C44 C21 C20 120.000 3.000
MAU C21 C44 H443 109.470 3.000
MAU C21 C44 H442 109.470 3.000
MAU C21 C44 H441 109.470 3.000
MAU H443 C44 H442 109.470 3.000
MAU H443 C44 H441 109.470 3.000
MAU H442 C44 H441 109.470 3.000
MAU C21 C20 HC02 108.810 3.000
MAU C21 C20 O20 109.470 3.000
MAU C21 C20 C19 109.470 3.000
MAU HC02 C20 O20 109.470 3.000
MAU HC02 C20 C19 108.340 3.000
MAU O20 C20 C19 109.470 3.000
MAU C20 O20 C43 111.800 3.000
MAU O20 C43 H433 109.470 3.000
MAU O20 C43 H432 109.470 3.000
MAU O20 C43 H431 109.470 3.000
MAU H433 C43 H432 109.470 3.000
MAU H433 C43 H431 109.470 3.000
MAU H432 C43 H431 109.470 3.000
MAU C20 C19 HC91 108.340 3.000
MAU C20 C19 C42 111.000 3.000
MAU C20 C19 C17 111.000 3.000
MAU HC91 C19 C42 108.340 3.000
MAU HC91 C19 C17 108.340 3.000
MAU C42 C19 C17 111.000 3.000
MAU C19 C42 H423 109.470 3.000
MAU C19 C42 H422 109.470 3.000
MAU C19 C42 H421 109.470 3.000
MAU H423 C42 H422 109.470 3.000
MAU H423 C42 H421 109.470 3.000
MAU H422 C42 H421 109.470 3.000
MAU C19 C17 HC71 108.340 3.000
MAU C19 C17 C16 111.000 3.000
MAU C19 C17 O18 109.470 3.000
MAU HC71 C17 C16 108.340 3.000
MAU HC71 C17 O18 109.470 3.000
MAU C16 C17 O18 109.470 3.000
MAU C17 C16 HC61 108.340 3.000
MAU C17 C16 O16 109.470 3.000
MAU C17 C16 C15 111.000 3.000
MAU HC61 C16 O16 109.470 3.000
MAU HC61 C16 C15 108.340 3.000
MAU O16 C16 C15 109.470 3.000
MAU C16 O16 HO61 109.470 3.000
MAU C16 C15 HC51 108.340 3.000
MAU C16 C15 O15 109.470 3.000
MAU C16 C15 C14 111.000 3.000
MAU HC51 C15 O15 109.470 3.000
MAU HC51 C15 C14 108.340 3.000
MAU O15 C15 C14 109.470 3.000
MAU C15 O15 HO51 109.470 3.000
MAU C17 O18 C14 111.800 3.000
MAU O18 C14 HC41 109.470 3.000
MAU O18 C14 C13 109.500 3.000
MAU O18 C14 C15 109.470 3.000
MAU HC41 C14 C13 108.810 3.000
MAU HC41 C14 C15 108.340 3.000
MAU C13 C14 C15 109.470 3.000
MAU C14 C13 HC31 120.000 3.000
MAU C14 C13 C12 120.000 3.000
MAU HC31 C13 C12 120.000 3.000
MAU C13 C12 HC21 120.000 3.000
MAU C13 C12 C11 120.000 3.000
MAU HC21 C12 C11 120.000 3.000
MAU C12 C11 HC11 120.000 3.000
MAU C12 C11 C10 120.000 3.000
MAU HC11 C11 C10 120.000 3.000
MAU C11 C10 HC01 120.000 3.000
MAU C11 C10 C9 120.000 3.000
MAU HC01 C10 C9 120.000 3.000
MAU C10 C9 HC9 120.000 3.000
MAU C10 C9 C8 120.000 3.000
MAU HC9 C9 C8 120.000 3.000
MAU C9 C8 C41 120.000 3.000
MAU C9 C8 C7 120.000 3.000
MAU C41 C8 C7 120.000 3.000
MAU C8 C41 H413 109.470 3.000
MAU C8 C41 H412 109.470 3.000
MAU C8 C41 H411 109.470 3.000
MAU H413 C41 H412 109.470 3.000
MAU H413 C41 H411 109.470 3.000
MAU H412 C41 H411 109.470 3.000
MAU C8 C7 O7 120.500 3.000
MAU C8 C7 C3 120.000 3.000
MAU O7 C7 C3 120.500 3.000
MAU C7 C3 C4 120.000 3.000
MAU C7 C3 C2 120.000 3.000
MAU C4 C3 C2 120.000 3.000
MAU C3 C4 O4 120.000 3.000
MAU C3 C4 C5 120.000 3.000
MAU O4 C4 C5 120.000 3.000
MAU C4 O4 HO4 109.470 3.000
MAU C4 C5 HC5 120.000 3.000
MAU C4 C5 C6 120.000 3.000
MAU HC5 C5 C6 120.000 3.000
MAU C5 C6 HC6 120.000 3.000
MAU C5 C6 N1 120.000 3.000
MAU HC6 C6 N1 120.000 3.000
MAU C6 N1 C40 120.000 3.000
MAU C6 N1 C2 120.000 3.000
MAU C40 N1 C2 120.000 3.000
MAU N1 C40 H403 109.470 3.000
MAU N1 C40 H402 109.470 3.000
MAU N1 C40 H401 109.470 3.000
MAU H403 C40 H402 109.470 3.000
MAU H403 C40 H401 109.470 3.000
MAU H402 C40 H401 109.470 3.000
MAU N1 C2 O2 120.000 3.000
MAU N1 C2 C3 120.000 3.000
MAU O2 C2 C3 120.000 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
MAU var_1 O27 C27 C28 C45 -60.712 20.000 3
MAU var_2 C27 C28 C29 O29 -59.139 20.000 1
MAU var_3 C28 C29 C30 C31 180.000 20.000 1
MAU var_4 C28 C29 O34 C33 180.000 20.000 1
MAU var_5 C29 O34 C33 C32 -60.000 20.000 1
MAU var_6 O34 C33 C35 C36 18.033 20.000 1
MAU CONST_1 C33 C35 C36 C37 -179.332 0.000 0
MAU var_7 C35 C36 C37 C38 174.146 20.000 1
MAU CONST_2 C36 C37 C38 C39 -0.219 0.000 0
MAU var_8 C37 C38 C39 H391 179.988 20.000 1
MAU var_9 O34 C33 C32 C31 60.000 20.000 1
MAU var_10 C33 C32 C47 H471 -62.042 20.000 1
MAU var_11 C33 C32 C48 H481 63.984 20.000 1
MAU var_12 C33 C32 C31 C30 -60.000 20.000 1
MAU var_13 C32 C31 O31 HO13 -51.307 20.000 1
MAU var_14 C32 C31 C30 O30 -60.000 20.000 3
MAU var_15 C31 C30 O30 HO3 -65.882 20.000 1
MAU var_16 C28 C29 O29 HO92 -179.976 20.000 1
MAU var_17 C27 C28 C45 C46 -48.146 20.000 3
MAU var_18 C28 C45 C46 H461 179.971 20.000 3
MAU CONST_3 O27 C27 N26 C25 0.000 0.000 0
MAU var_19 C27 N26 C25 C24 130.033 20.000 3
MAU var_20 N26 C25 C24 C23 -20.408 20.000 1
MAU CONST_4 C25 C24 C23 C22 -178.492 0.000 0
MAU var_21 C24 C23 C22 C21 179.563 20.000 1
MAU CONST_5 C23 C22 C21 C20 -178.854 0.000 0
MAU var_22 C22 C21 C44 H441 0.985 20.000 1
MAU var_23 C22 C21 C20 C19 -123.407 20.000 3
MAU var_24 C21 C20 O20 C43 -98.883 20.000 1
MAU var_25 C20 O20 C43 H431 179.981 20.000 1
MAU var_26 C21 C20 C19 C17 174.208 20.000 3
MAU var_27 C20 C19 C42 H421 179.971 20.000 3
MAU var_28 C20 C19 C17 O18 -68.422 20.000 3
MAU var_29 C19 C17 C16 C15 120.000 20.000 3
MAU var_30 C17 C16 O16 HO61 -63.675 20.000 1
MAU var_31 C17 C16 C15 O15 -90.000 20.000 3
MAU var_32 C16 C15 O15 HO51 -71.909 20.000 1
MAU var_33 C19 C17 O18 C14 -150.000 20.000 1
MAU var_34 C17 O18 C14 C13 150.000 20.000 1
MAU var_35 O18 C14 C15 C16 -30.000 20.000 3
MAU var_36 O18 C14 C13 C12 135.636 20.000 1
MAU CONST_6 C14 C13 C12 C11 -179.426 0.000 0
MAU var_37 C13 C12 C11 C10 176.739 20.000 1
MAU CONST_7 C12 C11 C10 C9 179.724 0.000 0
MAU var_38 C11 C10 C9 C8 158.410 20.000 1
MAU CONST_8 C10 C9 C8 C7 179.540 0.000 0
MAU var_39 C9 C8 C41 H411 0.733 20.000 1
MAU var_40 C9 C8 C7 C3 2.578 20.000 1
MAU var_41 C8 C7 C3 C4 -69.426 20.000 1
MAU CONST_9 C7 C3 C4 C5 180.000 0.000 0
MAU var_42 C3 C4 O4 HO4 -179.981 20.000 1
MAU CONST_10 C3 C4 C5 C6 0.000 0.000 0
MAU CONST_11 C4 C5 C6 N1 0.000 0.000 0
MAU CONST_12 C5 C6 N1 C2 0.000 0.000 0
MAU var_43 C6 N1 C40 H401 -0.034 20.000 1
MAU CONST_13 C6 N1 C2 O2 180.000 0.000 0
MAU CONST_14 N1 C2 C3 C7 180.000 0.000 0
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
MAU chir_01 C20 C21 C19 O20 positiv
MAU chir_02 C14 C13 C15 O18 positiv
MAU chir_03 C15 C14 C16 O15 negativ
MAU chir_04 C16 C15 C17 O16 negativ
MAU chir_05 C17 C16 C19 O18 positiv
MAU chir_06 C19 C20 C17 C42 positiv
MAU chir_07 C28 C27 C45 C29 negativ
MAU chir_08 C29 C28 O29 C30 positiv
MAU chir_09 C30 C29 O30 C31 positiv
MAU chir_10 C31 C30 O31 C32 positiv
MAU chir_11 C32 C31 C47 C48 negativ
MAU chir_12 C33 C32 O34 C35 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
MAU plan-1 C2 0.020
MAU plan-1 C3 0.020
MAU plan-1 N1 0.020
MAU plan-1 O2 0.020
MAU plan-1 C4 0.020
MAU plan-1 C5 0.020
MAU plan-1 C6 0.020
MAU plan-1 C7 0.020
MAU plan-1 O4 0.020
MAU plan-1 HC5 0.020
MAU plan-1 HC6 0.020
MAU plan-1 C40 0.020
MAU plan-2 C7 0.020
MAU plan-2 C3 0.020
MAU plan-2 C8 0.020
MAU plan-2 O7 0.020
MAU plan-3 C8 0.020
MAU plan-3 C7 0.020
MAU plan-3 C9 0.020
MAU plan-3 C41 0.020
MAU plan-3 C10 0.020
MAU plan-3 HC9 0.020
MAU plan-3 HC01 0.020
MAU plan-4 C21 0.020
MAU plan-4 C20 0.020
MAU plan-4 C22 0.020
MAU plan-4 C44 0.020
MAU plan-4 C23 0.020
MAU plan-4 HC22 0.020
MAU plan-4 HC32 0.020
MAU plan-5 C24 0.020
MAU plan-5 C25 0.020
MAU plan-5 C23 0.020
MAU plan-5 HC42 0.020
MAU plan-5 C22 0.020
MAU plan-5 HC32 0.020
MAU plan-5 HC22 0.020
MAU plan-6 C10 0.020
MAU plan-6 C9 0.020
MAU plan-6 C11 0.020
MAU plan-6 HC01 0.020
MAU plan-6 C12 0.020
MAU plan-6 HC11 0.020
MAU plan-6 HC9 0.020
MAU plan-6 HC21 0.020
MAU plan-7 C12 0.020
MAU plan-7 C11 0.020
MAU plan-7 C13 0.020
MAU plan-7 HC21 0.020
MAU plan-7 C14 0.020
MAU plan-7 HC31 0.020
MAU plan-7 HC11 0.020
MAU plan-8 N26 0.020
MAU plan-8 C25 0.020
MAU plan-8 C27 0.020
MAU plan-8 HN62 0.020
MAU plan-9 C27 0.020
MAU plan-9 N26 0.020
MAU plan-9 O27 0.020
MAU plan-9 C28 0.020
MAU plan-9 HN62 0.020
MAU plan-10 C35 0.020
MAU plan-10 C33 0.020
MAU plan-10 C36 0.020
MAU plan-10 HC53 0.020
MAU plan-10 C37 0.020
MAU plan-10 HC63 0.020
MAU plan-10 HC73 0.020
MAU plan-11 C37 0.020
MAU plan-11 C36 0.020
MAU plan-11 C38 0.020
MAU plan-11 HC73 0.020
MAU plan-11 C39 0.020
MAU plan-11 HC83 0.020
MAU plan-11 HC63 0.020
# ------------------------------------------------------
|
