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
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
|
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
VAG VAG 'VANCOMYCIN AGLYCON ' non-polymer 132 80 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VAG
#
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
VAG O80 O OC -0.500 0.000 0.000 0.000
VAG C70 C C 0.000 -0.051 1.042 0.691
VAG O71 O OC -0.500 0.926 1.794 0.903
VAG C69 C CH1 0.000 -1.437 1.260 1.218
VAG H69 H H 0.000 -1.718 0.375 1.806
VAG C72 C CR6 0.000 -2.451 1.412 0.087
VAG C74 C CR16 0.000 -3.523 0.496 0.072
VAG H74 H H 0.000 -3.590 -0.253 0.851
VAG C77 C CR6 0.000 -4.498 0.534 -0.923
VAG O78 O OH1 0.000 -5.522 -0.363 -0.909
VAG HO8 H H 0.000 -5.347 -1.041 -0.242
VAG C76 C CR16 0.000 -4.426 1.489 -1.929
VAG H76 H H 0.000 -5.180 1.517 -2.706
VAG C75 C CR6 0.000 -3.382 2.412 -1.938
VAG O79 O OH1 0.000 -3.344 3.319 -2.962
VAG HO7 H H 0.000 -3.586 4.194 -2.628
VAG C73 C CR6 0.000 -2.385 2.399 -0.941
VAG C50 C CR6 0.000 -1.326 3.420 -1.009
VAG C48 C CR16 0.000 -1.336 4.507 -0.123
VAG H48 H H 0.000 -2.221 4.695 0.473
VAG C52 C CR6 0.000 -0.258 3.305 -1.908
VAG O53 O OH1 0.000 -0.242 2.330 -2.861
VAG HO3 H H 0.000 -1.104 2.290 -3.297
VAG C51 C CR16 0.000 0.806 4.209 -1.860
VAG H51 H H 0.000 1.612 4.132 -2.580
VAG C49 C CR16 0.000 0.835 5.210 -0.888
VAG H49 H H 0.000 1.685 5.877 -0.828
VAG C47 C CR6 0.000 -0.229 5.357 0.009
VAG N68 N NH1 0.000 -1.421 2.405 2.116
VAG HN8 H H 0.000 -1.961 3.214 1.844
VAG C56 C C 0.000 -0.725 2.478 3.312
VAG O57 O O 0.000 -0.115 1.541 3.826
VAG C55 C CH1 0.000 -0.893 3.820 4.046
VAG H55 H H 0.000 0.014 3.990 4.643
VAG C58 C CH1 0.000 -2.099 3.786 5.016
VAG H58 H H 0.000 -1.864 3.083 5.827
VAG O59 O OH1 0.000 -3.255 3.299 4.330
VAG HO9 H H 0.000 -3.268 2.333 4.367
VAG C60 C CR6 0.000 -2.387 5.143 5.639
VAG C62 C CR16 0.000 -1.354 5.858 6.270
VAG H62 H H 0.000 -0.409 5.369 6.472
VAG C64 C CR6 0.000 -1.533 7.191 6.641
VAG CL6 CL CL 0.000 -0.207 8.058 7.315
VAG C65 C CR6 0.000 -2.756 7.804 6.385
VAG C63 C CR16 0.000 -3.845 7.065 5.917
VAG H63 H H 0.000 -4.827 7.517 5.852
VAG C61 C CR16 0.000 -3.653 5.740 5.537
VAG H61 H H 0.000 -4.489 5.164 5.159
VAG O66 O O2 0.000 -2.838 9.177 6.477
VAG C39 C CR6 0.000 -3.024 9.825 5.263
VAG C37 C CR16 0.000 -2.519 9.328 4.047
VAG H37 H H 0.000 -1.897 8.441 4.051
VAG C36 C CR6 0.000 -2.806 9.958 2.833
VAG C41 C CR6 0.000 -3.756 11.013 5.286
VAG O42 O OH1 0.000 -4.175 11.542 6.470
VAG H42 H H 0.000 -5.000 11.116 6.740
VAG C40 C CR6 0.000 -4.046 11.665 4.086
VAG C38 C CR16 0.000 -3.612 11.108 2.871
VAG H38 H H 0.000 -3.906 11.577 1.941
VAG O22 O O2 0.000 -4.794 12.826 4.190
VAG C21 C CR6 0.000 -4.881 13.614 3.066
VAG C19 C CR6 0.000 -6.084 13.640 2.365
VAG CL2 CL CL 0.000 -7.469 12.772 2.912
VAG C17 C CR16 0.000 -6.157 14.341 1.162
VAG H17 H H 0.000 -7.090 14.360 0.611
VAG C20 C CR16 0.000 -3.782 14.352 2.624
VAG H20 H H 0.000 -2.876 14.388 3.216
VAG C18 C CR16 0.000 -3.859 15.044 1.415
VAG H18 H H 0.000 -3.001 15.603 1.060
VAG C16 C CR6 0.000 -5.038 15.024 0.653
VAG C14 C CH1 0.000 -5.127 15.662 -0.721
VAG H14 H H 0.000 -6.073 16.221 -0.765
VAG O15 O OH1 0.000 -4.066 16.596 -0.922
VAG HO5 H H 0.000 -4.436 17.479 -1.055
VAG N54 N NH1 0.000 -0.984 4.900 3.050
VAG HN5 H H 0.000 -1.896 5.237 2.777
VAG C45 C C 0.000 0.144 5.473 2.472
VAG O46 O O 0.000 1.298 5.201 2.811
VAG C44 C CH1 0.000 -0.109 6.296 1.199
VAG H44 H H 0.000 0.788 6.909 1.032
VAG N43 N NH1 0.000 -1.234 7.216 1.314
VAG HN43 H H 0.000 -2.171 6.861 1.190
VAG C34 C C 0.000 -1.056 8.569 1.590
VAG O35 O O 0.000 0.026 9.094 1.855
VAG C33 C CH1 0.000 -2.345 9.380 1.503
VAG H33 H H 0.000 -3.144 8.758 1.076
VAG N32 N NH1 0.000 -2.001 10.451 0.562
VAG HN3 H H 0.000 -1.172 10.998 0.746
VAG C26 C C 0.000 -2.747 10.756 -0.564
VAG O27 O O 0.000 -3.704 10.083 -0.954
VAG C25 C CH1 0.000 -2.366 12.053 -1.288
VAG H25 H H 0.000 -2.152 11.804 -2.336
VAG C28 C CH2 0.000 -1.174 12.831 -0.740
VAG H281 H H 0.000 -1.397 13.110 0.292
VAG H282 H H 0.000 -1.054 13.734 -1.342
VAG C29 C C 0.000 0.104 12.023 -0.781
VAG N31 N NH2 0.000 0.980 12.389 0.218
VAG HN12 H H 0.000 1.884 11.930 0.314
VAG HN11 H H 0.000 0.740 13.127 0.879
VAG O30 O O 0.000 0.338 11.144 -1.605
VAG N24 N NH1 0.000 -3.579 12.868 -1.261
VAG HN4 H H 0.000 -4.296 12.636 -0.588
VAG C12 C C 0.000 -3.800 13.945 -2.110
VAG O13 O O 0.000 -3.001 14.346 -2.955
VAG C11 C CH1 0.000 -5.150 14.620 -1.859
VAG H11 H H 0.000 -5.882 13.843 -1.601
VAG N10 N NH1 0.000 -5.550 15.221 -3.109
VAG HN0 H H 0.000 -4.836 15.604 -3.712
VAG C4 C C 0.000 -6.874 15.295 -3.517
VAG O5 O O 0.000 -7.833 14.870 -2.877
VAG C3 C CH1 0.000 -7.024 15.983 -4.865
VAG H3 H H 0.000 -6.176 16.665 -5.015
VAG N2 N NT2 1.000 -8.290 16.770 -4.891
VAG HN21 H H 0.000 -9.063 16.107 -4.717
VAG HN22 H H 0.000 -8.383 17.164 -5.841
VAG C1 C CH3 0.000 -8.342 17.867 -3.890
VAG H13 H H 0.000 -7.526 18.526 -4.040
VAG H12 H H 0.000 -9.250 18.404 -3.997
VAG H11A H H 0.000 -8.289 17.461 -2.912
VAG C6 C CH2 0.000 -7.035 14.945 -5.996
VAG H61A H H 0.000 -7.128 15.512 -6.925
VAG H62A H H 0.000 -7.935 14.344 -5.846
VAG C7 C CH1 0.000 -5.804 14.019 -6.077
VAG H7 H H 0.000 -5.969 13.295 -6.887
VAG C9 C CH3 0.000 -4.560 14.846 -6.416
VAG H93 H H 0.000 -4.383 15.554 -5.647
VAG H92 H H 0.000 -3.720 14.205 -6.503
VAG H91 H H 0.000 -4.710 15.354 -7.334
VAG C8 C CH3 0.000 -5.571 13.246 -4.779
VAG H83 H H 0.000 -5.491 13.926 -3.971
VAG H82 H H 0.000 -6.385 12.590 -4.607
VAG H81 H H 0.000 -4.676 12.684 -4.857
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
VAG O80 n/a C70 START
VAG C70 O80 C69 .
VAG O71 C70 . .
VAG C69 C70 N68 .
VAG H69 C69 . .
VAG C72 C69 C74 .
VAG C74 C72 C77 .
VAG H74 C74 . .
VAG C77 C74 C76 .
VAG O78 C77 HO8 .
VAG HO8 O78 . .
VAG C76 C77 C75 .
VAG H76 C76 . .
VAG C75 C76 C73 .
VAG O79 C75 HO7 .
VAG HO7 O79 . .
VAG C73 C75 C50 .
VAG C50 C73 C52 .
VAG C48 C50 H48 .
VAG H48 C48 . .
VAG C52 C50 C51 .
VAG O53 C52 HO3 .
VAG HO3 O53 . .
VAG C51 C52 C49 .
VAG H51 C51 . .
VAG C49 C51 C47 .
VAG H49 C49 . .
VAG C47 C49 . .
VAG N68 C69 C56 .
VAG HN8 N68 . .
VAG C56 N68 C55 .
VAG O57 C56 . .
VAG C55 C56 N54 .
VAG H55 C55 . .
VAG C58 C55 C60 .
VAG H58 C58 . .
VAG O59 C58 HO9 .
VAG HO9 O59 . .
VAG C60 C58 C62 .
VAG C62 C60 C64 .
VAG H62 C62 . .
VAG C64 C62 C65 .
VAG CL6 C64 . .
VAG C65 C64 O66 .
VAG C63 C65 C61 .
VAG H63 C63 . .
VAG C61 C63 H61 .
VAG H61 C61 . .
VAG O66 C65 C39 .
VAG C39 O66 C41 .
VAG C37 C39 C36 .
VAG H37 C37 . .
VAG C36 C37 . .
VAG C41 C39 C40 .
VAG O42 C41 H42 .
VAG H42 O42 . .
VAG C40 C41 O22 .
VAG C38 C40 H38 .
VAG H38 C38 . .
VAG O22 C40 C21 .
VAG C21 O22 C20 .
VAG C19 C21 C17 .
VAG CL2 C19 . .
VAG C17 C19 H17 .
VAG H17 C17 . .
VAG C20 C21 C18 .
VAG H20 C20 . .
VAG C18 C20 C16 .
VAG H18 C18 . .
VAG C16 C18 C14 .
VAG C14 C16 O15 .
VAG H14 C14 . .
VAG O15 C14 HO5 .
VAG HO5 O15 . .
VAG N54 C55 C45 .
VAG HN5 N54 . .
VAG C45 N54 C44 .
VAG O46 C45 . .
VAG C44 C45 N43 .
VAG H44 C44 . .
VAG N43 C44 C34 .
VAG HN43 N43 . .
VAG C34 N43 C33 .
VAG O35 C34 . .
VAG C33 C34 N32 .
VAG H33 C33 . .
VAG N32 C33 C26 .
VAG HN3 N32 . .
VAG C26 N32 C25 .
VAG O27 C26 . .
VAG C25 C26 N24 .
VAG H25 C25 . .
VAG C28 C25 C29 .
VAG H281 C28 . .
VAG H282 C28 . .
VAG C29 C28 O30 .
VAG N31 C29 HN11 .
VAG HN12 N31 . .
VAG HN11 N31 . .
VAG O30 C29 . .
VAG N24 C25 C12 .
VAG HN4 N24 . .
VAG C12 N24 C11 .
VAG O13 C12 . .
VAG C11 C12 N10 .
VAG H11 C11 . .
VAG N10 C11 C4 .
VAG HN0 N10 . .
VAG C4 N10 C3 .
VAG O5 C4 . .
VAG C3 C4 C6 .
VAG H3 C3 . .
VAG N2 C3 C1 .
VAG HN21 N2 . .
VAG HN22 N2 . .
VAG C1 N2 H11A .
VAG H13 C1 . .
VAG H12 C1 . .
VAG H11A C1 . .
VAG C6 C3 C7 .
VAG H61A C6 . .
VAG H62A C6 . .
VAG C7 C6 C8 .
VAG H7 C7 . .
VAG C9 C7 H91 .
VAG H93 C9 . .
VAG H92 C9 . .
VAG H91 C9 . .
VAG C8 C7 H81 .
VAG H83 C8 . .
VAG H82 C8 . .
VAG H81 C8 . END
VAG C11 C14 . ADD
VAG C16 C17 . ADD
VAG C33 C36 . ADD
VAG C36 C38 . ADD
VAG C44 C47 . ADD
VAG C47 C48 . ADD
VAG C60 C61 . ADD
VAG C72 C73 . 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
VAG C1 N2 single 1.472 0.020
VAG H11A C1 single 1.059 0.020
VAG H12 C1 single 1.059 0.020
VAG H13 C1 single 1.059 0.020
VAG N2 C3 single 1.475 0.020
VAG HN21 N2 single 1.033 0.020
VAG HN22 N2 single 1.033 0.020
VAG C6 C3 single 1.524 0.020
VAG C3 C4 single 1.500 0.020
VAG H3 C3 single 1.099 0.020
VAG C7 C6 single 1.524 0.020
VAG H61A C6 single 1.092 0.020
VAG H62A C6 single 1.092 0.020
VAG C8 C7 single 1.524 0.020
VAG C9 C7 single 1.524 0.020
VAG H7 C7 single 1.099 0.020
VAG H81 C8 single 1.059 0.020
VAG H82 C8 single 1.059 0.020
VAG H83 C8 single 1.059 0.020
VAG H91 C9 single 1.059 0.020
VAG H92 C9 single 1.059 0.020
VAG H93 C9 single 1.059 0.020
VAG O5 C4 double 1.220 0.020
VAG C4 N10 single 1.330 0.020
VAG N10 C11 single 1.450 0.020
VAG HN0 N10 single 1.010 0.020
VAG C11 C14 single 1.524 0.020
VAG C11 C12 single 1.500 0.020
VAG H11 C11 single 1.099 0.020
VAG O15 C14 single 1.432 0.020
VAG C14 C16 single 1.480 0.020
VAG H14 C14 single 1.099 0.020
VAG HO5 O15 single 0.967 0.020
VAG C16 C17 double 1.390 0.020
VAG C16 C18 single 1.390 0.020
VAG C17 C19 single 1.390 0.020
VAG H17 C17 single 1.083 0.020
VAG CL2 C19 single 1.795 0.020
VAG C19 C21 double 1.487 0.020
VAG C21 O22 single 1.370 0.020
VAG C20 C21 single 1.390 0.020
VAG O22 C40 single 1.370 0.020
VAG C18 C20 double 1.390 0.020
VAG H20 C20 single 1.083 0.020
VAG H18 C18 single 1.083 0.020
VAG O13 C12 double 1.220 0.020
VAG C12 N24 single 1.330 0.020
VAG N24 C25 single 1.450 0.020
VAG HN4 N24 single 1.010 0.020
VAG C28 C25 single 1.524 0.020
VAG C25 C26 single 1.500 0.020
VAG H25 C25 single 1.099 0.020
VAG C29 C28 single 1.510 0.020
VAG H281 C28 single 1.092 0.020
VAG H282 C28 single 1.092 0.020
VAG O30 C29 double 1.220 0.020
VAG N31 C29 single 1.332 0.020
VAG HN11 N31 single 1.010 0.020
VAG HN12 N31 single 1.010 0.020
VAG O27 C26 double 1.220 0.020
VAG C26 N32 single 1.330 0.020
VAG N32 C33 single 1.450 0.020
VAG HN3 N32 single 1.010 0.020
VAG C33 C36 single 1.480 0.020
VAG C33 C34 single 1.500 0.020
VAG H33 C33 single 1.099 0.020
VAG C36 C38 double 1.390 0.020
VAG C36 C37 single 1.390 0.020
VAG C38 C40 single 1.390 0.020
VAG H38 C38 single 1.083 0.020
VAG C40 C41 double 1.487 0.020
VAG O42 C41 single 1.362 0.020
VAG C41 C39 single 1.487 0.020
VAG H42 O42 single 0.967 0.020
VAG C37 C39 double 1.390 0.020
VAG C39 O66 single 1.370 0.020
VAG H37 C37 single 1.083 0.020
VAG O35 C34 double 1.220 0.020
VAG C34 N43 single 1.330 0.020
VAG N43 C44 single 1.450 0.020
VAG HN43 N43 single 1.010 0.020
VAG C44 C47 single 1.480 0.020
VAG C44 C45 single 1.500 0.020
VAG H44 C44 single 1.099 0.020
VAG C47 C48 double 1.390 0.020
VAG C47 C49 single 1.390 0.020
VAG C48 C50 single 1.390 0.020
VAG H48 C48 single 1.083 0.020
VAG C52 C50 double 1.487 0.020
VAG C50 C73 single 1.487 0.020
VAG O53 C52 single 1.362 0.020
VAG C51 C52 single 1.390 0.020
VAG HO3 O53 single 0.967 0.020
VAG C49 C51 double 1.390 0.020
VAG H51 C51 single 1.083 0.020
VAG H49 C49 single 1.083 0.020
VAG O46 C45 double 1.220 0.020
VAG C45 N54 single 1.330 0.020
VAG N54 C55 single 1.450 0.020
VAG HN5 N54 single 1.010 0.020
VAG C58 C55 single 1.524 0.020
VAG C55 C56 single 1.500 0.020
VAG H55 C55 single 1.099 0.020
VAG O59 C58 single 1.432 0.020
VAG C60 C58 single 1.480 0.020
VAG H58 C58 single 1.099 0.020
VAG HO9 O59 single 0.967 0.020
VAG C60 C61 double 1.390 0.020
VAG C62 C60 single 1.390 0.020
VAG C61 C63 single 1.390 0.020
VAG H61 C61 single 1.083 0.020
VAG C63 C65 double 1.390 0.020
VAG H63 C63 single 1.083 0.020
VAG O66 C65 single 1.370 0.020
VAG C65 C64 single 1.487 0.020
VAG CL6 C64 single 1.795 0.020
VAG C64 C62 double 1.390 0.020
VAG H62 C62 single 1.083 0.020
VAG O57 C56 double 1.220 0.020
VAG C56 N68 single 1.330 0.020
VAG N68 C69 single 1.450 0.020
VAG HN8 N68 single 1.010 0.020
VAG C72 C69 single 1.480 0.020
VAG C69 C70 single 1.500 0.020
VAG H69 C69 single 1.099 0.020
VAG C72 C73 double 1.487 0.020
VAG C74 C72 single 1.390 0.020
VAG C73 C75 single 1.487 0.020
VAG O79 C75 single 1.362 0.020
VAG C75 C76 double 1.390 0.020
VAG HO7 O79 single 0.967 0.020
VAG C76 C77 single 1.390 0.020
VAG H76 C76 single 1.083 0.020
VAG O78 C77 single 1.362 0.020
VAG C77 C74 double 1.390 0.020
VAG HO8 O78 single 0.967 0.020
VAG H74 C74 single 1.083 0.020
VAG O71 C70 deloc 1.250 0.020
VAG C70 O80 deloc 1.250 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
VAG O80 C70 O71 123.000 3.000
VAG O80 C70 C69 118.500 3.000
VAG O71 C70 C69 118.500 3.000
VAG C70 C69 H69 108.810 3.000
VAG C70 C69 C72 109.500 3.000
VAG C70 C69 N68 111.600 3.000
VAG H69 C69 C72 109.470 3.000
VAG H69 C69 N68 108.550 3.000
VAG C72 C69 N68 109.470 3.000
VAG C69 C72 C74 120.000 3.000
VAG C69 C72 C73 120.000 3.000
VAG C74 C72 C73 120.000 3.000
VAG C72 C74 H74 120.000 3.000
VAG C72 C74 C77 120.000 3.000
VAG H74 C74 C77 120.000 3.000
VAG C74 C77 O78 120.000 3.000
VAG C74 C77 C76 120.000 3.000
VAG O78 C77 C76 120.000 3.000
VAG C77 O78 HO8 109.470 3.000
VAG C77 C76 H76 120.000 3.000
VAG C77 C76 C75 120.000 3.000
VAG H76 C76 C75 120.000 3.000
VAG C76 C75 O79 120.000 3.000
VAG C76 C75 C73 120.000 3.000
VAG O79 C75 C73 120.000 3.000
VAG C75 O79 HO7 109.470 3.000
VAG C75 C73 C50 120.000 3.000
VAG C75 C73 C72 120.000 3.000
VAG C50 C73 C72 120.000 3.000
VAG C73 C50 C48 120.000 3.000
VAG C73 C50 C52 120.000 3.000
VAG C48 C50 C52 120.000 3.000
VAG C50 C48 H48 120.000 3.000
VAG C50 C48 C47 120.000 3.000
VAG H48 C48 C47 120.000 3.000
VAG C50 C52 O53 120.000 3.000
VAG C50 C52 C51 120.000 3.000
VAG O53 C52 C51 120.000 3.000
VAG C52 O53 HO3 109.470 3.000
VAG C52 C51 H51 120.000 3.000
VAG C52 C51 C49 120.000 3.000
VAG H51 C51 C49 120.000 3.000
VAG C51 C49 H49 120.000 3.000
VAG C51 C49 C47 120.000 3.000
VAG H49 C49 C47 120.000 3.000
VAG C49 C47 C44 120.000 3.000
VAG C49 C47 C48 120.000 3.000
VAG C44 C47 C48 120.000 3.000
VAG C69 N68 HN8 118.500 3.000
VAG C69 N68 C56 121.500 3.000
VAG HN8 N68 C56 120.000 3.000
VAG N68 C56 O57 123.000 3.000
VAG N68 C56 C55 116.500 3.000
VAG O57 C56 C55 120.500 3.000
VAG C56 C55 H55 108.810 3.000
VAG C56 C55 C58 109.470 3.000
VAG C56 C55 N54 111.600 3.000
VAG H55 C55 C58 108.340 3.000
VAG H55 C55 N54 108.550 3.000
VAG C58 C55 N54 110.000 3.000
VAG C55 C58 H58 108.340 3.000
VAG C55 C58 O59 109.470 3.000
VAG C55 C58 C60 109.470 3.000
VAG H58 C58 O59 109.470 3.000
VAG H58 C58 C60 109.470 3.000
VAG O59 C58 C60 109.470 3.000
VAG C58 O59 HO9 109.470 3.000
VAG C58 C60 C62 120.000 3.000
VAG C58 C60 C61 120.000 3.000
VAG C62 C60 C61 120.000 3.000
VAG C60 C62 H62 120.000 3.000
VAG C60 C62 C64 120.000 3.000
VAG H62 C62 C64 120.000 3.000
VAG C62 C64 CL6 120.000 3.000
VAG C62 C64 C65 120.000 3.000
VAG CL6 C64 C65 120.000 3.000
VAG C64 C65 C63 120.000 3.000
VAG C64 C65 O66 120.000 3.000
VAG C63 C65 O66 120.000 3.000
VAG C65 C63 H63 120.000 3.000
VAG C65 C63 C61 120.000 3.000
VAG H63 C63 C61 120.000 3.000
VAG C63 C61 H61 120.000 3.000
VAG C63 C61 C60 120.000 3.000
VAG H61 C61 C60 120.000 3.000
VAG C65 O66 C39 120.000 3.000
VAG O66 C39 C37 120.000 3.000
VAG O66 C39 C41 120.000 3.000
VAG C37 C39 C41 120.000 3.000
VAG C39 C37 H37 120.000 3.000
VAG C39 C37 C36 120.000 3.000
VAG H37 C37 C36 120.000 3.000
VAG C37 C36 C33 120.000 3.000
VAG C37 C36 C38 120.000 3.000
VAG C33 C36 C38 120.000 3.000
VAG C39 C41 O42 120.000 3.000
VAG C39 C41 C40 120.000 3.000
VAG O42 C41 C40 120.000 3.000
VAG C41 O42 H42 109.470 3.000
VAG C41 C40 C38 120.000 3.000
VAG C41 C40 O22 120.000 3.000
VAG C38 C40 O22 120.000 3.000
VAG C40 C38 H38 120.000 3.000
VAG C40 C38 C36 120.000 3.000
VAG H38 C38 C36 120.000 3.000
VAG C40 O22 C21 120.000 3.000
VAG O22 C21 C19 120.000 3.000
VAG O22 C21 C20 120.000 3.000
VAG C19 C21 C20 120.000 3.000
VAG C21 C19 CL2 120.000 3.000
VAG C21 C19 C17 120.000 3.000
VAG CL2 C19 C17 120.000 3.000
VAG C19 C17 H17 120.000 3.000
VAG C19 C17 C16 120.000 3.000
VAG H17 C17 C16 120.000 3.000
VAG C21 C20 H20 120.000 3.000
VAG C21 C20 C18 120.000 3.000
VAG H20 C20 C18 120.000 3.000
VAG C20 C18 H18 120.000 3.000
VAG C20 C18 C16 120.000 3.000
VAG H18 C18 C16 120.000 3.000
VAG C18 C16 C14 120.000 3.000
VAG C18 C16 C17 120.000 3.000
VAG C14 C16 C17 120.000 3.000
VAG C16 C14 H14 109.470 3.000
VAG C16 C14 O15 109.470 3.000
VAG C16 C14 C11 109.470 3.000
VAG H14 C14 O15 109.470 3.000
VAG H14 C14 C11 108.340 3.000
VAG O15 C14 C11 109.470 3.000
VAG C14 O15 HO5 109.470 3.000
VAG C55 N54 HN5 118.500 3.000
VAG C55 N54 C45 121.500 3.000
VAG HN5 N54 C45 120.000 3.000
VAG N54 C45 O46 123.000 3.000
VAG N54 C45 C44 116.500 3.000
VAG O46 C45 C44 120.500 3.000
VAG C45 C44 H44 108.810 3.000
VAG C45 C44 N43 111.600 3.000
VAG C45 C44 C47 109.500 3.000
VAG H44 C44 N43 108.550 3.000
VAG H44 C44 C47 109.470 3.000
VAG N43 C44 C47 109.470 3.000
VAG C44 N43 HN43 118.500 3.000
VAG C44 N43 C34 121.500 3.000
VAG HN43 N43 C34 120.000 3.000
VAG N43 C34 O35 123.000 3.000
VAG N43 C34 C33 116.500 3.000
VAG O35 C34 C33 120.500 3.000
VAG C34 C33 H33 108.810 3.000
VAG C34 C33 N32 111.600 3.000
VAG C34 C33 C36 109.500 3.000
VAG H33 C33 N32 108.550 3.000
VAG H33 C33 C36 109.470 3.000
VAG N32 C33 C36 109.470 3.000
VAG C33 N32 HN3 118.500 3.000
VAG C33 N32 C26 121.500 3.000
VAG HN3 N32 C26 120.000 3.000
VAG N32 C26 O27 123.000 3.000
VAG N32 C26 C25 116.500 3.000
VAG O27 C26 C25 120.500 3.000
VAG C26 C25 H25 108.810 3.000
VAG C26 C25 C28 109.470 3.000
VAG C26 C25 N24 111.600 3.000
VAG H25 C25 C28 108.340 3.000
VAG H25 C25 N24 108.550 3.000
VAG C28 C25 N24 110.000 3.000
VAG C25 C28 H281 109.470 3.000
VAG C25 C28 H282 109.470 3.000
VAG C25 C28 C29 109.470 3.000
VAG H281 C28 H282 107.900 3.000
VAG H281 C28 C29 109.470 3.000
VAG H282 C28 C29 109.470 3.000
VAG C28 C29 N31 116.500 3.000
VAG C28 C29 O30 120.500 3.000
VAG N31 C29 O30 123.000 3.000
VAG C29 N31 HN12 120.000 3.000
VAG C29 N31 HN11 120.000 3.000
VAG HN12 N31 HN11 120.000 3.000
VAG C25 N24 HN4 118.500 3.000
VAG C25 N24 C12 121.500 3.000
VAG HN4 N24 C12 120.000 3.000
VAG N24 C12 O13 123.000 3.000
VAG N24 C12 C11 116.500 3.000
VAG O13 C12 C11 120.500 3.000
VAG C12 C11 H11 108.810 3.000
VAG C12 C11 N10 111.600 3.000
VAG C12 C11 C14 109.470 3.000
VAG H11 C11 N10 108.550 3.000
VAG H11 C11 C14 108.340 3.000
VAG N10 C11 C14 110.000 3.000
VAG C11 N10 HN0 118.500 3.000
VAG C11 N10 C4 121.500 3.000
VAG HN0 N10 C4 120.000 3.000
VAG N10 C4 O5 123.000 3.000
VAG N10 C4 C3 116.500 3.000
VAG O5 C4 C3 120.500 3.000
VAG C4 C3 H3 108.810 3.000
VAG C4 C3 N2 109.500 3.000
VAG C4 C3 C6 109.470 3.000
VAG H3 C3 N2 109.500 3.000
VAG H3 C3 C6 108.340 3.000
VAG N2 C3 C6 109.500 3.000
VAG C3 N2 HN21 109.500 3.000
VAG C3 N2 HN22 109.500 3.000
VAG C3 N2 C1 109.500 3.000
VAG HN21 N2 HN22 109.500 3.000
VAG HN21 N2 C1 109.500 3.000
VAG HN22 N2 C1 109.500 3.000
VAG N2 C1 H13 109.500 3.000
VAG N2 C1 H12 109.500 3.000
VAG N2 C1 H11A 109.500 3.000
VAG H13 C1 H12 109.470 3.000
VAG H13 C1 H11A 109.470 3.000
VAG H12 C1 H11A 109.470 3.000
VAG C3 C6 H61A 109.470 3.000
VAG C3 C6 H62A 109.470 3.000
VAG C3 C6 C7 111.000 3.000
VAG H61A C6 H62A 107.900 3.000
VAG H61A C6 C7 109.470 3.000
VAG H62A C6 C7 109.470 3.000
VAG C6 C7 H7 108.340 3.000
VAG C6 C7 C9 111.000 3.000
VAG C6 C7 C8 111.000 3.000
VAG H7 C7 C9 108.340 3.000
VAG H7 C7 C8 108.340 3.000
VAG C9 C7 C8 111.000 3.000
VAG C7 C9 H93 109.470 3.000
VAG C7 C9 H92 109.470 3.000
VAG C7 C9 H91 109.470 3.000
VAG H93 C9 H92 109.470 3.000
VAG H93 C9 H91 109.470 3.000
VAG H92 C9 H91 109.470 3.000
VAG C7 C8 H83 109.470 3.000
VAG C7 C8 H82 109.470 3.000
VAG C7 C8 H81 109.470 3.000
VAG H83 C8 H82 109.470 3.000
VAG H83 C8 H81 109.470 3.000
VAG H82 C8 H81 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
VAG var_1 O80 C70 C69 N68 174.612 20.000 3
VAG var_2 C70 C69 C72 C74 121.929 20.000 1
VAG CONST_1 C69 C72 C73 C75 180.000 0.000 0
VAG CONST_2 C69 C72 C74 C77 180.000 0.000 0
VAG CONST_3 C72 C74 C77 C76 0.000 0.000 0
VAG var_3 C74 C77 O78 HO8 -9.578 20.000 1
VAG CONST_4 C74 C77 C76 C75 0.000 0.000 0
VAG CONST_5 C77 C76 C75 C73 0.000 0.000 0
VAG var_4 C76 C75 O79 HO7 107.685 20.000 1
VAG CONST_6 C76 C75 C73 C50 180.000 0.000 0
VAG CONST_7 C75 C73 C50 C52 0.000 0.000 0
VAG CONST_8 C73 C50 C48 C47 180.000 0.000 0
VAG CONST_9 C73 C50 C52 C51 180.000 0.000 0
VAG var_5 C50 C52 O53 HO3 46.133 20.000 1
VAG CONST_10 C50 C52 C51 C49 0.000 0.000 0
VAG CONST_11 C52 C51 C49 C47 0.000 0.000 0
VAG CONST_12 C51 C49 C47 C44 180.000 0.000 0
VAG CONST_13 C49 C47 C48 C50 0.000 0.000 0
VAG var_6 C70 C69 N68 C56 -63.961 20.000 3
VAG CONST_14 C69 N68 C56 C55 180.000 0.000 0
VAG var_7 N68 C56 C55 N54 -35.242 20.000 3
VAG var_8 C56 C55 C58 C60 -173.537 20.000 3
VAG var_9 C55 C58 O59 HO9 86.393 20.000 1
VAG var_10 C55 C58 C60 C62 -51.916 20.000 1
VAG CONST_15 C58 C60 C61 C63 180.000 0.000 0
VAG CONST_16 C58 C60 C62 C64 180.000 0.000 0
VAG CONST_17 C60 C62 C64 C65 0.000 0.000 0
VAG CONST_18 C62 C64 C65 O66 180.000 0.000 0
VAG CONST_19 C64 C65 C63 C61 0.000 0.000 0
VAG CONST_20 C65 C63 C61 C60 0.000 0.000 0
VAG var_11 C64 C65 O66 C39 110.925 20.000 1
VAG var_12 C65 O66 C39 C41 148.569 20.000 1
VAG CONST_21 O66 C39 C37 C36 180.000 0.000 0
VAG CONST_22 C39 C37 C36 C33 180.000 0.000 0
VAG CONST_23 C37 C36 C38 C40 0.000 0.000 0
VAG CONST_24 O66 C39 C41 C40 180.000 0.000 0
VAG var_13 C39 C41 O42 H42 -83.538 20.000 1
VAG CONST_25 C39 C41 C40 O22 180.000 0.000 0
VAG CONST_26 C41 C40 C38 C36 0.000 0.000 0
VAG var_14 C41 C40 O22 C21 168.273 20.000 1
VAG var_15 C40 O22 C21 C20 -71.949 20.000 1
VAG CONST_27 O22 C21 C19 C17 180.000 0.000 0
VAG CONST_28 C21 C19 C17 C16 0.000 0.000 0
VAG CONST_29 O22 C21 C20 C18 180.000 0.000 0
VAG CONST_30 C21 C20 C18 C16 0.000 0.000 0
VAG CONST_31 C20 C18 C16 C14 180.000 0.000 0
VAG CONST_32 C18 C16 C17 C19 0.000 0.000 0
VAG var_16 C18 C16 C14 O15 -18.198 20.000 1
VAG var_17 C16 C14 O15 HO5 -117.936 20.000 1
VAG var_18 C56 C55 N54 C45 -82.796 20.000 3
VAG CONST_33 C55 N54 C45 C44 180.000 0.000 0
VAG var_19 N54 C45 C44 N43 46.310 20.000 3
VAG var_20 C45 C44 C47 C49 -102.974 20.000 1
VAG var_21 C45 C44 N43 C34 99.159 20.000 3
VAG CONST_34 C44 N43 C34 C33 180.000 0.000 0
VAG var_22 N43 C34 C33 N32 -125.769 20.000 3
VAG var_23 C34 C33 C36 C37 -29.255 20.000 1
VAG var_24 C34 C33 N32 C26 127.449 20.000 3
VAG CONST_35 C33 N32 C26 C25 180.000 0.000 0
VAG var_25 N32 C26 C25 N24 -120.576 20.000 3
VAG var_26 C26 C25 C28 C29 60.773 20.000 3
VAG var_27 C25 C28 C29 O30 28.994 20.000 3
VAG CONST_36 C28 C29 N31 HN11 0.000 0.000 0
VAG var_28 C26 C25 N24 C12 -161.291 20.000 3
VAG CONST_37 C25 N24 C12 C11 180.000 0.000 0
VAG var_29 N24 C12 C11 N10 -152.703 20.000 3
VAG var_30 C12 C11 C14 C16 -73.082 20.000 3
VAG var_31 C12 C11 N10 C4 145.281 20.000 3
VAG CONST_38 C11 N10 C4 C3 180.000 0.000 0
VAG var_32 N10 C4 C3 C6 93.670 20.000 3
VAG var_33 C4 C3 N2 C1 62.423 20.000 1
VAG var_34 C3 N2 C1 H11A -62.416 20.000 1
VAG var_35 C4 C3 C6 C7 -57.181 20.000 3
VAG var_36 C3 C6 C7 C8 57.083 20.000 3
VAG var_37 C6 C7 C9 H91 -58.137 20.000 3
VAG var_38 C6 C7 C8 H81 -175.629 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
VAG chir_01 C3 N2 C6 C4 positiv
VAG chir_02 C7 C6 C8 C9 positiv
VAG chir_03 C11 N10 C14 C12 positiv
VAG chir_04 C14 C11 O15 C16 positiv
VAG chir_05 C25 N24 C28 C26 negativ
VAG chir_06 C33 N32 C36 C34 positiv
VAG chir_07 C44 N43 C47 C45 positiv
VAG chir_08 C55 N54 C58 C56 negativ
VAG chir_09 C58 C55 O59 C60 positiv
VAG chir_10 C69 N68 C72 C70 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
VAG plan-1 C4 0.020
VAG plan-1 C3 0.020
VAG plan-1 O5 0.020
VAG plan-1 N10 0.020
VAG plan-1 HN0 0.020
VAG plan-2 N10 0.020
VAG plan-2 C4 0.020
VAG plan-2 C11 0.020
VAG plan-2 HN0 0.020
VAG plan-3 C16 0.020
VAG plan-3 C14 0.020
VAG plan-3 C17 0.020
VAG plan-3 C18 0.020
VAG plan-3 C19 0.020
VAG plan-3 C21 0.020
VAG plan-3 C20 0.020
VAG plan-3 H17 0.020
VAG plan-3 CL2 0.020
VAG plan-3 O22 0.020
VAG plan-3 H20 0.020
VAG plan-3 H18 0.020
VAG plan-4 C12 0.020
VAG plan-4 C11 0.020
VAG plan-4 O13 0.020
VAG plan-4 N24 0.020
VAG plan-4 HN4 0.020
VAG plan-5 N24 0.020
VAG plan-5 C12 0.020
VAG plan-5 C25 0.020
VAG plan-5 HN4 0.020
VAG plan-6 C29 0.020
VAG plan-6 C28 0.020
VAG plan-6 O30 0.020
VAG plan-6 N31 0.020
VAG plan-6 HN12 0.020
VAG plan-6 HN11 0.020
VAG plan-7 N31 0.020
VAG plan-7 C29 0.020
VAG plan-7 HN11 0.020
VAG plan-7 HN12 0.020
VAG plan-8 C26 0.020
VAG plan-8 C25 0.020
VAG plan-8 O27 0.020
VAG plan-8 N32 0.020
VAG plan-8 HN3 0.020
VAG plan-9 N32 0.020
VAG plan-9 C26 0.020
VAG plan-9 C33 0.020
VAG plan-9 HN3 0.020
VAG plan-10 C36 0.020
VAG plan-10 C33 0.020
VAG plan-10 C38 0.020
VAG plan-10 C37 0.020
VAG plan-10 C40 0.020
VAG plan-10 C41 0.020
VAG plan-10 C39 0.020
VAG plan-10 H38 0.020
VAG plan-10 O22 0.020
VAG plan-10 O42 0.020
VAG plan-10 O66 0.020
VAG plan-10 H37 0.020
VAG plan-11 C34 0.020
VAG plan-11 C33 0.020
VAG plan-11 O35 0.020
VAG plan-11 N43 0.020
VAG plan-11 HN43 0.020
VAG plan-12 N43 0.020
VAG plan-12 C34 0.020
VAG plan-12 C44 0.020
VAG plan-12 HN43 0.020
VAG plan-13 C47 0.020
VAG plan-13 C44 0.020
VAG plan-13 C48 0.020
VAG plan-13 C49 0.020
VAG plan-13 C50 0.020
VAG plan-13 C52 0.020
VAG plan-13 C51 0.020
VAG plan-13 H48 0.020
VAG plan-13 C73 0.020
VAG plan-13 O53 0.020
VAG plan-13 H51 0.020
VAG plan-13 H49 0.020
VAG plan-14 C45 0.020
VAG plan-14 C44 0.020
VAG plan-14 O46 0.020
VAG plan-14 N54 0.020
VAG plan-14 HN5 0.020
VAG plan-15 N54 0.020
VAG plan-15 C45 0.020
VAG plan-15 C55 0.020
VAG plan-15 HN5 0.020
VAG plan-16 C60 0.020
VAG plan-16 C58 0.020
VAG plan-16 C61 0.020
VAG plan-16 C62 0.020
VAG plan-16 C63 0.020
VAG plan-16 C65 0.020
VAG plan-16 C64 0.020
VAG plan-16 H61 0.020
VAG plan-16 H63 0.020
VAG plan-16 O66 0.020
VAG plan-16 CL6 0.020
VAG plan-16 H62 0.020
VAG plan-17 C56 0.020
VAG plan-17 C55 0.020
VAG plan-17 O57 0.020
VAG plan-17 N68 0.020
VAG plan-17 HN8 0.020
VAG plan-18 N68 0.020
VAG plan-18 C56 0.020
VAG plan-18 C69 0.020
VAG plan-18 HN8 0.020
VAG plan-19 C72 0.020
VAG plan-19 C69 0.020
VAG plan-19 C73 0.020
VAG plan-19 C74 0.020
VAG plan-19 C75 0.020
VAG plan-19 C76 0.020
VAG plan-19 C77 0.020
VAG plan-19 C50 0.020
VAG plan-19 O79 0.020
VAG plan-19 H76 0.020
VAG plan-19 O78 0.020
VAG plan-19 H74 0.020
VAG plan-20 C70 0.020
VAG plan-20 C69 0.020
VAG plan-20 O71 0.020
VAG plan-20 O80 0.020
# ------------------------------------------------------
|
