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
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
1001
1002
1003
1004
1005
1006
1007
1008
1009
1010
1011
1012
1013
1014
1015
1016
1017
1018
1019
1020
1021
1022
1023
1024
1025
1026
1027
1028
1029
1030
1031
1032
1033
1034
1035
1036
1037
1038
1039
1040
1041
1042
1043
1044
1045
1046
1047
1048
1049
1050
1051
1052
1053
1054
1055
1056
1057
1058
1059
1060
1061
1062
1063
1064
1065
1066
1067
1068
1069
1070
1071
1072
1073
1074
1075
1076
1077
1078
1079
1080
1081
1082
1083
1084
1085
1086
1087
1088
1089
1090
1091
1092
1093
1094
1095
1096
1097
1098
1099
1100
1101
1102
1103
1104
1105
1106
1107
1108
1109
1110
1111
1112
1113
1114
1115
1116
1117
1118
1119
1120
1121
1122
1123
1124
1125
1126
1127
1128
1129
1130
1131
1132
1133
1134
1135
1136
1137
1138
1139
1140
1141
1142
1143
1144
1145
1146
1147
1148
1149
1150
1151
1152
1153
1154
1155
1156
1157
1158
1159
1160
1161
1162
1163
1164
1165
1166
1167
1168
1169
1170
1171
1172
1173
1174
1175
1176
1177
1178
1179
1180
1181
1182
1183
1184
1185
1186
1187
1188
1189
1190
1191
|
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
PVD PVD '. ' non-polymer 178 94 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PVD
#
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
PVD O96 O O 0.000 0.000 0.000 0.000
PVD C95 C C 0.000 0.550 1.053 -0.249
PVD N69 N NH1 0.000 0.368 2.145 0.557
PVD H69 H H 0.000 0.811 3.036 0.380
PVD C68 C CH2 0.000 -0.534 1.913 1.712
PVD H681 H H 0.000 0.054 1.754 2.618
PVD H682 H H 0.000 -1.158 1.036 1.526
PVD C67 C CH2 0.000 -1.423 3.145 1.889
PVD H671 H H 0.000 -0.910 4.023 1.491
PVD H672 H H 0.000 -1.628 3.296 2.951
PVD C66 C CH2 0.000 -2.740 2.938 1.139
PVD H661 H H 0.000 -3.406 2.313 1.739
PVD H662 H H 0.000 -2.541 2.443 0.186
PVD C65 C CH2 0.000 -3.401 4.293 0.884
PVD H652 H H 0.000 -2.632 5.037 0.668
PVD H651 H H 0.000 -3.961 4.596 1.771
PVD C91 C CH1 0.000 1.445 1.189 -1.453
PVD H91 H H 0.000 2.228 0.419 -1.418
PVD C92 C CH1 0.000 2.089 2.576 -1.460
PVD H92 H H 0.000 1.307 3.343 -1.371
PVD C94 C CH3 0.000 3.056 2.695 -0.281
PVD H943 H H 0.000 2.515 2.636 0.629
PVD H942 H H 0.000 3.763 1.907 -0.321
PVD H941 H H 0.000 3.562 3.624 -0.330
PVD O93 O OH1 0.000 2.804 2.764 -2.682
PVD H93 H H 0.000 3.439 2.044 -2.797
PVD N90 N NH1 0.000 0.631 1.014 -2.676
PVD H90 H H 0.000 0.288 0.109 -2.965
PVD C88 C C 0.000 0.372 2.146 -3.389
PVD O89 O O 0.000 0.802 3.218 -3.020
PVD C84 C CH1 0.000 -0.458 2.045 -4.643
PVD H84 H H 0.000 -1.088 1.145 -4.599
PVD C85 C CH1 0.000 0.461 1.972 -5.864
PVD H85 H H 0.000 1.045 1.041 -5.828
PVD C87 C CH3 0.000 -0.383 1.994 -7.140
PVD H873 H H 0.000 -1.041 1.163 -7.143
PVD H872 H H 0.000 -0.947 2.890 -7.176
PVD H871 H H 0.000 0.252 1.943 -7.986
PVD O86 O OH1 0.000 1.349 3.091 -5.860
PVD H86 H H 0.000 1.929 3.044 -6.631
PVD N83 N NH1 0.000 -1.317 3.252 -4.735
PVD H83 H H 0.000 -1.082 4.048 -5.311
PVD C81 C C 0.000 -2.455 3.196 -3.975
PVD O82 O O 0.000 -2.703 2.218 -3.302
PVD C73 C CH1 0.000 -3.391 4.377 -3.991
PVD H73 H H 0.000 -4.032 4.327 -4.882
PVD C74 C CH2 0.000 -2.579 5.674 -4.014
PVD H741 H H 0.000 -1.887 5.655 -4.858
PVD H742 H H 0.000 -2.014 5.766 -3.084
PVD C75 C CH2 0.000 -3.529 6.866 -4.156
PVD H751 H H 0.000 -4.220 6.883 -3.311
PVD H752 H H 0.000 -4.094 6.772 -5.085
PVD C76 C CH2 0.000 -2.718 8.163 -4.180
PVD H761 H H 0.000 -2.026 8.144 -5.024
PVD H762 H H 0.000 -2.152 8.255 -3.250
PVD N77 N N 0.000 -3.625 9.305 -4.316
PVD C79 C C1 0.000 -4.360 9.711 -3.261
PVD H79 H H 0.000 -4.279 9.197 -2.318
PVD O80 O O 0.000 -5.111 10.657 -3.374
PVD O78 O OH1 0.000 -3.732 9.981 -5.556
PVD H78 H H 0.000 -4.370 10.706 -5.479
PVD N72 N NH1 0.000 -4.229 4.334 -2.774
PVD H72 H H 0.000 -5.238 4.377 -2.818
PVD C70 C C 0.000 -3.563 4.233 -1.590
PVD O71 O O 0.000 -2.351 4.186 -1.567
PVD C64 C CH1 0.000 -4.354 4.180 -0.309
PVD H64 H H 0.000 -5.070 5.013 -0.285
PVD N63 N NH1 0.000 -5.080 2.910 -0.235
PVD H63 H H 0.000 -4.680 2.128 0.262
PVD C61 C C 0.000 -6.282 2.786 -0.832
PVD O62 O O 0.000 -6.763 3.725 -1.429
PVD C52 C CH1 0.000 -7.029 1.480 -0.756
PVD H52 H H 0.000 -7.227 1.231 0.296
PVD C53 C CH2 0.000 -6.186 0.372 -1.391
PVD H531 H H 0.000 -5.205 0.343 -0.912
PVD H532 H H 0.000 -6.063 0.575 -2.457
PVD C54 C CH2 0.000 -6.887 -0.975 -1.204
PVD H541 H H 0.000 -7.868 -0.943 -1.682
PVD H542 H H 0.000 -7.009 -1.175 -0.137
PVD C55 C CH2 0.000 -6.043 -2.082 -1.839
PVD H551 H H 0.000 -5.063 -2.112 -1.359
PVD H552 H H 0.000 -5.920 -1.879 -2.905
PVD N56 N N 0.000 -6.715 -3.371 -1.660
PVD C58 C C1 0.000 -7.793 -3.680 -2.408
PVD H58 H H 0.000 -8.160 -2.978 -3.138
PVD O59 O O 0.000 -8.349 -4.747 -2.260
PVD O57 O OH1 0.000 -6.233 -4.294 -0.699
PVD H57 H H 0.000 -6.783 -5.091 -0.706
PVD N50 N NH1 0.000 -8.299 1.600 -1.477
PVD H50 H H 0.000 -8.397 2.280 -2.217
PVD C48 C C 0.000 -9.335 0.802 -1.154
PVD O49 O O 0.000 -9.218 -0.015 -0.267
PVD C45 C CH1 0.000 -10.642 0.927 -1.895
PVD H45 H H 0.000 -11.040 1.943 -1.769
PVD C46 C CH2 0.000 -10.412 0.650 -3.383
PVD H461 H H 0.000 -9.768 1.426 -3.801
PVD H462 H H 0.000 -11.371 0.653 -3.905
PVD O47 O OH1 0.000 -9.787 -0.626 -3.539
PVD H47 H H 0.000 -9.642 -0.800 -4.479
PVD N44 N NH1 0.000 -11.601 -0.043 -1.361
PVD H44 H H 0.000 -11.271 -0.883 -0.908
PVD C42 C C 0.000 -12.924 0.186 -1.475
PVD O43 O O 0.000 -13.321 1.193 -2.021
PVD C34 C CH1 0.000 -13.912 -0.811 -0.926
PVD H34 H H 0.000 -13.754 -0.924 0.156
PVD C35 C CH2 0.000 -13.708 -2.163 -1.615
PVD H351 H H 0.000 -12.667 -2.473 -1.506
PVD H352 H H 0.000 -13.950 -2.070 -2.675
PVD C36 C CH2 0.000 -14.624 -3.207 -0.970
PVD H361 H H 0.000 -15.664 -2.894 -1.078
PVD H362 H H 0.000 -14.381 -3.298 0.091
PVD C37 C CH2 0.000 -14.421 -4.557 -1.659
PVD H371 H H 0.000 -13.379 -4.867 -1.550
PVD H372 H H 0.000 -14.663 -4.463 -2.719
PVD N38 N NH1 0.000 -15.297 -5.557 -1.042
PVD H38 H H 0.000 -15.906 -5.293 -0.281
PVD C39 C C 0.000 -15.289 -6.853 -1.499
PVD N41 N N 0.000 -16.069 -7.742 -0.950
PVD H41 H H 0.000 -16.074 -8.653 -1.260
PVD N40 N NH2 0.000 -14.458 -7.212 -2.533
PVD H402 H H 0.000 -13.844 -6.528 -2.970
PVD H401 H H 0.000 -14.443 -8.169 -2.881
PVD N33 N NH1 0.000 -15.275 -0.338 -1.174
PVD H33 H H 0.000 -15.458 0.296 -1.938
PVD C31 C C 0.000 -16.286 -0.747 -0.382
PVD O32 O O 0.000 -16.067 -1.508 0.535
PVD C28 C CH1 0.000 -17.689 -0.259 -0.638
PVD H28 H H 0.000 -17.716 0.837 -0.557
PVD C29 C CH2 0.000 -18.126 -0.677 -2.043
PVD H291 H H 0.000 -17.505 -0.170 -2.783
PVD H292 H H 0.000 -19.172 -0.400 -2.196
PVD O30 O OH1 0.000 -17.981 -2.091 -2.185
PVD H30 H H 0.000 -18.257 -2.356 -3.072
PVD N27 N NH1 0.000 -18.596 -0.843 0.352
PVD H27 H H 0.000 -18.360 -1.717 0.801
PVD C15 C C 0.000 -19.748 -0.215 0.663
PVD O16 O O 0.000 -20.032 0.834 0.125
PVD C14 C CH1 0.000 -20.682 -0.817 1.681
PVD H14 H H 0.000 -21.187 -0.014 2.236
PVD C13 C CH2 0.000 -21.727 -1.681 0.969
PVD H131 H H 0.000 -21.226 -2.446 0.373
PVD H132 H H 0.000 -22.338 -1.054 0.316
PVD C12 C CH2 0.000 -22.620 -2.351 2.017
PVD H121 H H 0.000 -23.335 -3.010 1.521
PVD H122 H H 0.000 -23.160 -1.587 2.580
PVD N11 N NH1 0.000 -21.782 -3.135 2.933
PVD H11 H H 0.000 -21.830 -4.132 3.084
PVD C2 C CH1 0.000 -20.863 -2.196 3.589
PVD H2 H H 0.000 -21.448 -1.368 4.014
PVD N1 N NT 0.000 -19.917 -1.653 2.617
PVD C9 C CR6 0.000 -19.028 -0.802 3.274
PVD C8 C CR16 0.000 -18.612 0.374 2.666
PVD H8 H H 0.000 -18.977 0.632 1.680
PVD C7 C CR6 0.000 -17.729 1.218 3.321
PVD O26 O OH1 0.000 -17.325 2.370 2.720
PVD H26 H H 0.000 -17.931 3.085 2.954
PVD C6 C CR6 0.000 -17.253 0.897 4.590
PVD O25 O OH1 0.000 -16.386 1.734 5.224
PVD H25 H H 0.000 -16.883 2.375 5.750
PVD C10 C CR6 0.000 -18.547 -1.123 4.550
PVD C5 C CR16 0.000 -17.660 -0.273 5.206
PVD H5 H H 0.000 -17.292 -0.526 6.193
PVD C4 C C1 0.000 -19.002 -2.382 5.180
PVD H4 H H 0.000 -18.448 -2.852 5.975
PVD C3 C C 0.000 -20.145 -2.907 4.707
PVD N17 N NH1 0.000 -20.657 -4.084 5.239
PVD H17 H H 0.000 -20.103 -4.928 5.222
PVD C18 C C 0.000 -21.892 -4.099 5.779
PVD O19 O O 0.000 -22.569 -3.092 5.772
PVD C20 C CH2 0.000 -22.432 -5.366 6.390
PVD H201 H H 0.000 -21.782 -5.681 7.209
PVD H202 H H 0.000 -22.465 -6.151 5.631
PVD C21 C CH2 0.000 -23.843 -5.113 6.925
PVD H211 H H 0.000 -24.492 -4.798 6.106
PVD H212 H H 0.000 -23.809 -4.328 7.684
PVD C22 C C 0.000 -24.383 -6.381 7.537
PVD O23 O OC -0.500 -25.530 -6.394 8.036
PVD O24 O OC -0.500 -23.685 -7.419 7.543
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
PVD O96 n/a C95 START
PVD C95 O96 C91 .
PVD N69 C95 C68 .
PVD H69 N69 . .
PVD C68 N69 C67 .
PVD H681 C68 . .
PVD H682 C68 . .
PVD C67 C68 C66 .
PVD H671 C67 . .
PVD H672 C67 . .
PVD C66 C67 C65 .
PVD H661 C66 . .
PVD H662 C66 . .
PVD C65 C66 H651 .
PVD H652 C65 . .
PVD H651 C65 . .
PVD C91 C95 N90 .
PVD H91 C91 . .
PVD C92 C91 O93 .
PVD H92 C92 . .
PVD C94 C92 H941 .
PVD H943 C94 . .
PVD H942 C94 . .
PVD H941 C94 . .
PVD O93 C92 H93 .
PVD H93 O93 . .
PVD N90 C91 C88 .
PVD H90 N90 . .
PVD C88 N90 C84 .
PVD O89 C88 . .
PVD C84 C88 N83 .
PVD H84 C84 . .
PVD C85 C84 O86 .
PVD H85 C85 . .
PVD C87 C85 H871 .
PVD H873 C87 . .
PVD H872 C87 . .
PVD H871 C87 . .
PVD O86 C85 H86 .
PVD H86 O86 . .
PVD N83 C84 C81 .
PVD H83 N83 . .
PVD C81 N83 C73 .
PVD O82 C81 . .
PVD C73 C81 N72 .
PVD H73 C73 . .
PVD C74 C73 C75 .
PVD H741 C74 . .
PVD H742 C74 . .
PVD C75 C74 C76 .
PVD H751 C75 . .
PVD H752 C75 . .
PVD C76 C75 N77 .
PVD H761 C76 . .
PVD H762 C76 . .
PVD N77 C76 O78 .
PVD C79 N77 O80 .
PVD H79 C79 . .
PVD O80 C79 . .
PVD O78 N77 H78 .
PVD H78 O78 . .
PVD N72 C73 C70 .
PVD H72 N72 . .
PVD C70 N72 C64 .
PVD O71 C70 . .
PVD C64 C70 N63 .
PVD H64 C64 . .
PVD N63 C64 C61 .
PVD H63 N63 . .
PVD C61 N63 C52 .
PVD O62 C61 . .
PVD C52 C61 N50 .
PVD H52 C52 . .
PVD C53 C52 C54 .
PVD H531 C53 . .
PVD H532 C53 . .
PVD C54 C53 C55 .
PVD H541 C54 . .
PVD H542 C54 . .
PVD C55 C54 N56 .
PVD H551 C55 . .
PVD H552 C55 . .
PVD N56 C55 O57 .
PVD C58 N56 O59 .
PVD H58 C58 . .
PVD O59 C58 . .
PVD O57 N56 H57 .
PVD H57 O57 . .
PVD N50 C52 C48 .
PVD H50 N50 . .
PVD C48 N50 C45 .
PVD O49 C48 . .
PVD C45 C48 N44 .
PVD H45 C45 . .
PVD C46 C45 O47 .
PVD H461 C46 . .
PVD H462 C46 . .
PVD O47 C46 H47 .
PVD H47 O47 . .
PVD N44 C45 C42 .
PVD H44 N44 . .
PVD C42 N44 C34 .
PVD O43 C42 . .
PVD C34 C42 N33 .
PVD H34 C34 . .
PVD C35 C34 C36 .
PVD H351 C35 . .
PVD H352 C35 . .
PVD C36 C35 C37 .
PVD H361 C36 . .
PVD H362 C36 . .
PVD C37 C36 N38 .
PVD H371 C37 . .
PVD H372 C37 . .
PVD N38 C37 C39 .
PVD H38 N38 . .
PVD C39 N38 N40 .
PVD N41 C39 H41 .
PVD H41 N41 . .
PVD N40 C39 H401 .
PVD H402 N40 . .
PVD H401 N40 . .
PVD N33 C34 C31 .
PVD H33 N33 . .
PVD C31 N33 C28 .
PVD O32 C31 . .
PVD C28 C31 N27 .
PVD H28 C28 . .
PVD C29 C28 O30 .
PVD H291 C29 . .
PVD H292 C29 . .
PVD O30 C29 H30 .
PVD H30 O30 . .
PVD N27 C28 C15 .
PVD H27 N27 . .
PVD C15 N27 C14 .
PVD O16 C15 . .
PVD C14 C15 N1 .
PVD H14 C14 . .
PVD C13 C14 C12 .
PVD H131 C13 . .
PVD H132 C13 . .
PVD C12 C13 N11 .
PVD H121 C12 . .
PVD H122 C12 . .
PVD N11 C12 C2 .
PVD H11 N11 . .
PVD C2 N11 H2 .
PVD H2 C2 . .
PVD N1 C14 C9 .
PVD C9 N1 C10 .
PVD C8 C9 C7 .
PVD H8 C8 . .
PVD C7 C8 C6 .
PVD O26 C7 H26 .
PVD H26 O26 . .
PVD C6 C7 O25 .
PVD O25 C6 H25 .
PVD H25 O25 . .
PVD C10 C9 C4 .
PVD C5 C10 H5 .
PVD H5 C5 . .
PVD C4 C10 C3 .
PVD H4 C4 . .
PVD C3 C4 N17 .
PVD N17 C3 C18 .
PVD H17 N17 . .
PVD C18 N17 C20 .
PVD O19 C18 . .
PVD C20 C18 C21 .
PVD H201 C20 . .
PVD H202 C20 . .
PVD C21 C20 C22 .
PVD H211 C21 . .
PVD H212 C21 . .
PVD C22 C21 O24 .
PVD O23 C22 . .
PVD O24 C22 . END
PVD N1 C2 . ADD
PVD C2 C3 . ADD
PVD C5 C6 . ADD
PVD C64 C65 . 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
PVD N1 C2 single 1.469 0.020
PVD C9 N1 single 1.405 0.020
PVD N1 C14 single 1.469 0.020
PVD C2 C3 single 1.500 0.020
PVD C2 N11 single 1.450 0.020
PVD H2 C2 single 1.099 0.020
PVD C3 C4 double 1.340 0.020
PVD N17 C3 single 1.330 0.020
PVD C4 C10 single 1.480 0.020
PVD H4 C4 single 1.077 0.020
PVD C5 C6 double 1.390 0.020
PVD C5 C10 single 1.390 0.020
PVD H5 C5 single 1.083 0.020
PVD C6 C7 single 1.487 0.020
PVD O25 C6 single 1.362 0.020
PVD C7 C8 double 1.390 0.020
PVD O26 C7 single 1.362 0.020
PVD C8 C9 single 1.390 0.020
PVD H8 C8 single 1.083 0.020
PVD C10 C9 double 1.487 0.020
PVD N11 C12 single 1.450 0.020
PVD H11 N11 single 1.010 0.020
PVD C12 C13 single 1.524 0.020
PVD H121 C12 single 1.092 0.020
PVD H122 C12 single 1.092 0.020
PVD C13 C14 single 1.524 0.020
PVD H131 C13 single 1.092 0.020
PVD H132 C13 single 1.092 0.020
PVD C14 C15 single 1.500 0.020
PVD H14 C14 single 1.099 0.020
PVD O16 C15 double 1.220 0.020
PVD C15 N27 single 1.330 0.020
PVD C18 N17 single 1.330 0.020
PVD H17 N17 single 1.010 0.020
PVD O19 C18 double 1.220 0.020
PVD C20 C18 single 1.510 0.020
PVD C21 C20 single 1.524 0.020
PVD H201 C20 single 1.092 0.020
PVD H202 C20 single 1.092 0.020
PVD C22 C21 single 1.510 0.020
PVD H211 C21 single 1.092 0.020
PVD H212 C21 single 1.092 0.020
PVD O23 C22 deloc 1.250 0.020
PVD O24 C22 deloc 1.250 0.020
PVD H25 O25 single 0.967 0.020
PVD H26 O26 single 0.967 0.020
PVD N27 C28 single 1.450 0.020
PVD H27 N27 single 1.010 0.020
PVD C29 C28 single 1.524 0.020
PVD C28 C31 single 1.500 0.020
PVD H28 C28 single 1.099 0.020
PVD O30 C29 single 1.432 0.020
PVD H291 C29 single 1.092 0.020
PVD H292 C29 single 1.092 0.020
PVD H30 O30 single 0.967 0.020
PVD O32 C31 double 1.220 0.020
PVD C31 N33 single 1.330 0.020
PVD N33 C34 single 1.450 0.020
PVD H33 N33 single 1.010 0.020
PVD C35 C34 single 1.524 0.020
PVD C34 C42 single 1.500 0.020
PVD H34 C34 single 1.099 0.020
PVD C36 C35 single 1.524 0.020
PVD H351 C35 single 1.092 0.020
PVD H352 C35 single 1.092 0.020
PVD C37 C36 single 1.524 0.020
PVD H361 C36 single 1.092 0.020
PVD H362 C36 single 1.092 0.020
PVD N38 C37 single 1.450 0.020
PVD H371 C37 single 1.092 0.020
PVD H372 C37 single 1.092 0.020
PVD C39 N38 single 1.330 0.020
PVD H38 N38 single 1.010 0.020
PVD N40 C39 single 1.332 0.020
PVD N41 C39 double 1.260 0.020
PVD H401 N40 single 1.010 0.020
PVD H402 N40 single 1.010 0.020
PVD H41 N41 single 0.954 0.020
PVD O43 C42 double 1.220 0.020
PVD C42 N44 single 1.330 0.020
PVD N44 C45 single 1.450 0.020
PVD H44 N44 single 1.010 0.020
PVD C46 C45 single 1.524 0.020
PVD C45 C48 single 1.500 0.020
PVD H45 C45 single 1.099 0.020
PVD O47 C46 single 1.432 0.020
PVD H461 C46 single 1.092 0.020
PVD H462 C46 single 1.092 0.020
PVD H47 O47 single 0.967 0.020
PVD O49 C48 double 1.220 0.020
PVD C48 N50 single 1.330 0.020
PVD N50 C52 single 1.450 0.020
PVD H50 N50 single 1.010 0.020
PVD C53 C52 single 1.524 0.020
PVD C52 C61 single 1.500 0.020
PVD H52 C52 single 1.099 0.020
PVD C54 C53 single 1.524 0.020
PVD H531 C53 single 1.092 0.020
PVD H532 C53 single 1.092 0.020
PVD C55 C54 single 1.524 0.020
PVD H541 C54 single 1.092 0.020
PVD H542 C54 single 1.092 0.020
PVD N56 C55 single 1.455 0.020
PVD H551 C55 single 1.092 0.020
PVD H552 C55 single 1.092 0.020
PVD O57 N56 single 1.392 0.020
PVD C58 N56 single 1.260 0.020
PVD H57 O57 single 0.967 0.020
PVD O59 C58 double 1.220 0.020
PVD H58 C58 single 1.077 0.020
PVD O62 C61 double 1.220 0.020
PVD C61 N63 single 1.330 0.020
PVD N63 C64 single 1.450 0.020
PVD H63 N63 single 1.010 0.020
PVD C64 C65 single 1.524 0.020
PVD C64 C70 single 1.500 0.020
PVD H64 C64 single 1.099 0.020
PVD C65 C66 single 1.524 0.020
PVD H651 C65 single 1.092 0.020
PVD H652 C65 single 1.092 0.020
PVD C66 C67 single 1.524 0.020
PVD H661 C66 single 1.092 0.020
PVD H662 C66 single 1.092 0.020
PVD C67 C68 single 1.524 0.020
PVD H671 C67 single 1.092 0.020
PVD H672 C67 single 1.092 0.020
PVD C68 N69 single 1.450 0.020
PVD H681 C68 single 1.092 0.020
PVD H682 C68 single 1.092 0.020
PVD N69 C95 single 1.330 0.020
PVD H69 N69 single 1.010 0.020
PVD O71 C70 double 1.220 0.020
PVD C70 N72 single 1.330 0.020
PVD N72 C73 single 1.450 0.020
PVD H72 N72 single 1.010 0.020
PVD C74 C73 single 1.524 0.020
PVD C73 C81 single 1.500 0.020
PVD H73 C73 single 1.099 0.020
PVD C75 C74 single 1.524 0.020
PVD H741 C74 single 1.092 0.020
PVD H742 C74 single 1.092 0.020
PVD C76 C75 single 1.524 0.020
PVD H751 C75 single 1.092 0.020
PVD H752 C75 single 1.092 0.020
PVD N77 C76 single 1.455 0.020
PVD H761 C76 single 1.092 0.020
PVD H762 C76 single 1.092 0.020
PVD O78 N77 single 1.392 0.020
PVD C79 N77 single 1.260 0.020
PVD H78 O78 single 0.967 0.020
PVD O80 C79 double 1.220 0.020
PVD H79 C79 single 1.077 0.020
PVD O82 C81 double 1.220 0.020
PVD C81 N83 single 1.330 0.020
PVD N83 C84 single 1.450 0.020
PVD H83 N83 single 1.010 0.020
PVD C85 C84 single 1.524 0.020
PVD C84 C88 single 1.500 0.020
PVD H84 C84 single 1.099 0.020
PVD O86 C85 single 1.432 0.020
PVD C87 C85 single 1.524 0.020
PVD H85 C85 single 1.099 0.020
PVD H86 O86 single 0.967 0.020
PVD H871 C87 single 1.059 0.020
PVD H872 C87 single 1.059 0.020
PVD H873 C87 single 1.059 0.020
PVD O89 C88 double 1.220 0.020
PVD C88 N90 single 1.330 0.020
PVD N90 C91 single 1.450 0.020
PVD H90 N90 single 1.010 0.020
PVD C92 C91 single 1.524 0.020
PVD C91 C95 single 1.500 0.020
PVD H91 C91 single 1.099 0.020
PVD O93 C92 single 1.432 0.020
PVD C94 C92 single 1.524 0.020
PVD H92 C92 single 1.099 0.020
PVD H93 O93 single 0.967 0.020
PVD H941 C94 single 1.059 0.020
PVD H942 C94 single 1.059 0.020
PVD H943 C94 single 1.059 0.020
PVD C95 O96 double 1.220 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
PVD O96 C95 N69 123.000 3.000
PVD O96 C95 C91 120.500 3.000
PVD N69 C95 C91 116.500 3.000
PVD C95 N69 H69 120.000 3.000
PVD C95 N69 C68 121.500 3.000
PVD H69 N69 C68 118.500 3.000
PVD N69 C68 H681 109.470 3.000
PVD N69 C68 H682 109.470 3.000
PVD N69 C68 C67 112.000 3.000
PVD H681 C68 H682 107.900 3.000
PVD H681 C68 C67 109.470 3.000
PVD H682 C68 C67 109.470 3.000
PVD C68 C67 H671 109.470 3.000
PVD C68 C67 H672 109.470 3.000
PVD C68 C67 C66 111.000 3.000
PVD H671 C67 H672 107.900 3.000
PVD H671 C67 C66 109.470 3.000
PVD H672 C67 C66 109.470 3.000
PVD C67 C66 H661 109.470 3.000
PVD C67 C66 H662 109.470 3.000
PVD C67 C66 C65 111.000 3.000
PVD H661 C66 H662 107.900 3.000
PVD H661 C66 C65 109.470 3.000
PVD H662 C66 C65 109.470 3.000
PVD C66 C65 H652 109.470 3.000
PVD C66 C65 H651 109.470 3.000
PVD C66 C65 C64 111.000 3.000
PVD H652 C65 H651 107.900 3.000
PVD H652 C65 C64 109.470 3.000
PVD H651 C65 C64 109.470 3.000
PVD C95 C91 H91 108.810 3.000
PVD C95 C91 C92 109.470 3.000
PVD C95 C91 N90 111.600 3.000
PVD H91 C91 C92 108.340 3.000
PVD H91 C91 N90 108.550 3.000
PVD C92 C91 N90 110.000 3.000
PVD C91 C92 H92 108.340 3.000
PVD C91 C92 C94 111.000 3.000
PVD C91 C92 O93 109.470 3.000
PVD H92 C92 C94 108.340 3.000
PVD H92 C92 O93 109.470 3.000
PVD C94 C92 O93 109.470 3.000
PVD C92 C94 H943 109.470 3.000
PVD C92 C94 H942 109.470 3.000
PVD C92 C94 H941 109.470 3.000
PVD H943 C94 H942 109.470 3.000
PVD H943 C94 H941 109.470 3.000
PVD H942 C94 H941 109.470 3.000
PVD C92 O93 H93 109.470 3.000
PVD C91 N90 H90 118.500 3.000
PVD C91 N90 C88 121.500 3.000
PVD H90 N90 C88 120.000 3.000
PVD N90 C88 O89 123.000 3.000
PVD N90 C88 C84 116.500 3.000
PVD O89 C88 C84 120.500 3.000
PVD C88 C84 H84 108.810 3.000
PVD C88 C84 C85 109.470 3.000
PVD C88 C84 N83 111.600 3.000
PVD H84 C84 C85 108.340 3.000
PVD H84 C84 N83 108.550 3.000
PVD C85 C84 N83 110.000 3.000
PVD C84 C85 H85 108.340 3.000
PVD C84 C85 C87 111.000 3.000
PVD C84 C85 O86 109.470 3.000
PVD H85 C85 C87 108.340 3.000
PVD H85 C85 O86 109.470 3.000
PVD C87 C85 O86 109.470 3.000
PVD C85 C87 H873 109.470 3.000
PVD C85 C87 H872 109.470 3.000
PVD C85 C87 H871 109.470 3.000
PVD H873 C87 H872 109.470 3.000
PVD H873 C87 H871 109.470 3.000
PVD H872 C87 H871 109.470 3.000
PVD C85 O86 H86 109.470 3.000
PVD C84 N83 H83 118.500 3.000
PVD C84 N83 C81 121.500 3.000
PVD H83 N83 C81 120.000 3.000
PVD N83 C81 O82 123.000 3.000
PVD N83 C81 C73 116.500 3.000
PVD O82 C81 C73 120.500 3.000
PVD C81 C73 H73 108.810 3.000
PVD C81 C73 C74 109.470 3.000
PVD C81 C73 N72 111.600 3.000
PVD H73 C73 C74 108.340 3.000
PVD H73 C73 N72 108.550 3.000
PVD C74 C73 N72 110.000 3.000
PVD C73 C74 H741 109.470 3.000
PVD C73 C74 H742 109.470 3.000
PVD C73 C74 C75 111.000 3.000
PVD H741 C74 H742 107.900 3.000
PVD H741 C74 C75 109.470 3.000
PVD H742 C74 C75 109.470 3.000
PVD C74 C75 H751 109.470 3.000
PVD C74 C75 H752 109.470 3.000
PVD C74 C75 C76 111.000 3.000
PVD H751 C75 H752 107.900 3.000
PVD H751 C75 C76 109.470 3.000
PVD H752 C75 C76 109.470 3.000
PVD C75 C76 H761 109.470 3.000
PVD C75 C76 H762 109.470 3.000
PVD C75 C76 N77 105.000 3.000
PVD H761 C76 H762 107.900 3.000
PVD H761 C76 N77 109.470 3.000
PVD H762 C76 N77 109.470 3.000
PVD C76 N77 C79 120.000 3.000
PVD C76 N77 O78 120.000 3.000
PVD C79 N77 O78 120.000 3.000
PVD N77 C79 H79 120.000 3.000
PVD N77 C79 O80 120.000 3.000
PVD H79 C79 O80 123.000 3.000
PVD N77 O78 H78 109.470 3.000
PVD C73 N72 H72 118.500 3.000
PVD C73 N72 C70 121.500 3.000
PVD H72 N72 C70 120.000 3.000
PVD N72 C70 O71 123.000 3.000
PVD N72 C70 C64 116.500 3.000
PVD O71 C70 C64 120.500 3.000
PVD C70 C64 H64 108.810 3.000
PVD C70 C64 N63 111.600 3.000
PVD C70 C64 C65 109.470 3.000
PVD H64 C64 N63 108.550 3.000
PVD H64 C64 C65 108.340 3.000
PVD N63 C64 C65 110.000 3.000
PVD C64 N63 H63 118.500 3.000
PVD C64 N63 C61 121.500 3.000
PVD H63 N63 C61 120.000 3.000
PVD N63 C61 O62 123.000 3.000
PVD N63 C61 C52 116.500 3.000
PVD O62 C61 C52 120.500 3.000
PVD C61 C52 H52 108.810 3.000
PVD C61 C52 C53 109.470 3.000
PVD C61 C52 N50 111.600 3.000
PVD H52 C52 C53 108.340 3.000
PVD H52 C52 N50 108.550 3.000
PVD C53 C52 N50 110.000 3.000
PVD C52 C53 H531 109.470 3.000
PVD C52 C53 H532 109.470 3.000
PVD C52 C53 C54 111.000 3.000
PVD H531 C53 H532 107.900 3.000
PVD H531 C53 C54 109.470 3.000
PVD H532 C53 C54 109.470 3.000
PVD C53 C54 H541 109.470 3.000
PVD C53 C54 H542 109.470 3.000
PVD C53 C54 C55 111.000 3.000
PVD H541 C54 H542 107.900 3.000
PVD H541 C54 C55 109.470 3.000
PVD H542 C54 C55 109.470 3.000
PVD C54 C55 H551 109.470 3.000
PVD C54 C55 H552 109.470 3.000
PVD C54 C55 N56 105.000 3.000
PVD H551 C55 H552 107.900 3.000
PVD H551 C55 N56 109.470 3.000
PVD H552 C55 N56 109.470 3.000
PVD C55 N56 C58 120.000 3.000
PVD C55 N56 O57 120.000 3.000
PVD C58 N56 O57 120.000 3.000
PVD N56 C58 H58 120.000 3.000
PVD N56 C58 O59 120.000 3.000
PVD H58 C58 O59 123.000 3.000
PVD N56 O57 H57 109.470 3.000
PVD C52 N50 H50 118.500 3.000
PVD C52 N50 C48 121.500 3.000
PVD H50 N50 C48 120.000 3.000
PVD N50 C48 O49 123.000 3.000
PVD N50 C48 C45 116.500 3.000
PVD O49 C48 C45 120.500 3.000
PVD C48 C45 H45 108.810 3.000
PVD C48 C45 C46 109.470 3.000
PVD C48 C45 N44 111.600 3.000
PVD H45 C45 C46 108.340 3.000
PVD H45 C45 N44 108.550 3.000
PVD C46 C45 N44 110.000 3.000
PVD C45 C46 H461 109.470 3.000
PVD C45 C46 H462 109.470 3.000
PVD C45 C46 O47 109.470 3.000
PVD H461 C46 H462 107.900 3.000
PVD H461 C46 O47 109.470 3.000
PVD H462 C46 O47 109.470 3.000
PVD C46 O47 H47 109.470 3.000
PVD C45 N44 H44 118.500 3.000
PVD C45 N44 C42 121.500 3.000
PVD H44 N44 C42 120.000 3.000
PVD N44 C42 O43 123.000 3.000
PVD N44 C42 C34 116.500 3.000
PVD O43 C42 C34 120.500 3.000
PVD C42 C34 H34 108.810 3.000
PVD C42 C34 C35 109.470 3.000
PVD C42 C34 N33 111.600 3.000
PVD H34 C34 C35 108.340 3.000
PVD H34 C34 N33 108.550 3.000
PVD C35 C34 N33 110.000 3.000
PVD C34 C35 H351 109.470 3.000
PVD C34 C35 H352 109.470 3.000
PVD C34 C35 C36 111.000 3.000
PVD H351 C35 H352 107.900 3.000
PVD H351 C35 C36 109.470 3.000
PVD H352 C35 C36 109.470 3.000
PVD C35 C36 H361 109.470 3.000
PVD C35 C36 H362 109.470 3.000
PVD C35 C36 C37 111.000 3.000
PVD H361 C36 H362 107.900 3.000
PVD H361 C36 C37 109.470 3.000
PVD H362 C36 C37 109.470 3.000
PVD C36 C37 H371 109.470 3.000
PVD C36 C37 H372 109.470 3.000
PVD C36 C37 N38 112.000 3.000
PVD H371 C37 H372 107.900 3.000
PVD H371 C37 N38 109.470 3.000
PVD H372 C37 N38 109.470 3.000
PVD C37 N38 H38 118.500 3.000
PVD C37 N38 C39 121.500 3.000
PVD H38 N38 C39 120.000 3.000
PVD N38 C39 N41 120.000 3.000
PVD N38 C39 N40 120.000 3.000
PVD N41 C39 N40 120.000 3.000
PVD C39 N41 H41 120.000 3.000
PVD C39 N40 H402 120.000 3.000
PVD C39 N40 H401 120.000 3.000
PVD H402 N40 H401 120.000 3.000
PVD C34 N33 H33 118.500 3.000
PVD C34 N33 C31 121.500 3.000
PVD H33 N33 C31 120.000 3.000
PVD N33 C31 O32 123.000 3.000
PVD N33 C31 C28 116.500 3.000
PVD O32 C31 C28 120.500 3.000
PVD C31 C28 H28 108.810 3.000
PVD C31 C28 C29 109.470 3.000
PVD C31 C28 N27 111.600 3.000
PVD H28 C28 C29 108.340 3.000
PVD H28 C28 N27 108.550 3.000
PVD C29 C28 N27 110.000 3.000
PVD C28 C29 H291 109.470 3.000
PVD C28 C29 H292 109.470 3.000
PVD C28 C29 O30 109.470 3.000
PVD H291 C29 H292 107.900 3.000
PVD H291 C29 O30 109.470 3.000
PVD H292 C29 O30 109.470 3.000
PVD C29 O30 H30 109.470 3.000
PVD C28 N27 H27 118.500 3.000
PVD C28 N27 C15 121.500 3.000
PVD H27 N27 C15 120.000 3.000
PVD N27 C15 O16 123.000 3.000
PVD N27 C15 C14 116.500 3.000
PVD O16 C15 C14 120.500 3.000
PVD C15 C14 H14 108.810 3.000
PVD C15 C14 C13 109.470 3.000
PVD C15 C14 N1 109.500 3.000
PVD H14 C14 C13 108.340 3.000
PVD H14 C14 N1 109.500 3.000
PVD C13 C14 N1 109.500 3.000
PVD C14 C13 H131 109.470 3.000
PVD C14 C13 H132 109.470 3.000
PVD C14 C13 C12 111.000 3.000
PVD H131 C13 H132 107.900 3.000
PVD H131 C13 C12 109.470 3.000
PVD H132 C13 C12 109.470 3.000
PVD C13 C12 H121 109.470 3.000
PVD C13 C12 H122 109.470 3.000
PVD C13 C12 N11 112.000 3.000
PVD H121 C12 H122 107.900 3.000
PVD H121 C12 N11 109.470 3.000
PVD H122 C12 N11 109.470 3.000
PVD C12 N11 H11 118.500 3.000
PVD C12 N11 C2 120.000 3.000
PVD H11 N11 C2 118.500 3.000
PVD N11 C2 H2 108.550 3.000
PVD N11 C2 N1 109.500 3.000
PVD N11 C2 C3 111.600 3.000
PVD N1 C2 C3 109.500 3.000
PVD H2 C2 N1 109.500 3.000
PVD H2 C2 C3 108.810 3.000
PVD C14 N1 C9 109.500 3.000
PVD C14 N1 C2 109.500 3.000
PVD C9 N1 C2 109.500 3.000
PVD N1 C9 C8 120.000 3.000
PVD N1 C9 C10 120.000 3.000
PVD C8 C9 C10 120.000 3.000
PVD C9 C8 H8 120.000 3.000
PVD C9 C8 C7 120.000 3.000
PVD H8 C8 C7 120.000 3.000
PVD C8 C7 O26 120.000 3.000
PVD C8 C7 C6 120.000 3.000
PVD O26 C7 C6 120.000 3.000
PVD C7 O26 H26 109.470 3.000
PVD C7 C6 O25 120.000 3.000
PVD C7 C6 C5 120.000 3.000
PVD O25 C6 C5 120.000 3.000
PVD C6 O25 H25 109.470 3.000
PVD C9 C10 C5 120.000 3.000
PVD C9 C10 C4 120.000 3.000
PVD C5 C10 C4 120.000 3.000
PVD C10 C5 H5 120.000 3.000
PVD C10 C5 C6 120.000 3.000
PVD H5 C5 C6 120.000 3.000
PVD C10 C4 H4 120.000 3.000
PVD C10 C4 C3 120.000 3.000
PVD H4 C4 C3 120.000 3.000
PVD C4 C3 N17 120.000 3.000
PVD C4 C3 C2 120.000 3.000
PVD N17 C3 C2 116.500 3.000
PVD C3 N17 H17 120.000 3.000
PVD C3 N17 C18 120.000 3.000
PVD H17 N17 C18 120.000 3.000
PVD N17 C18 O19 123.000 3.000
PVD N17 C18 C20 116.500 3.000
PVD O19 C18 C20 120.500 3.000
PVD C18 C20 H201 109.470 3.000
PVD C18 C20 H202 109.470 3.000
PVD C18 C20 C21 109.470 3.000
PVD H201 C20 H202 107.900 3.000
PVD H201 C20 C21 109.470 3.000
PVD H202 C20 C21 109.470 3.000
PVD C20 C21 H211 109.470 3.000
PVD C20 C21 H212 109.470 3.000
PVD C20 C21 C22 109.470 3.000
PVD H211 C21 H212 107.900 3.000
PVD H211 C21 C22 109.470 3.000
PVD H212 C21 C22 109.470 3.000
PVD C21 C22 O23 118.500 3.000
PVD C21 C22 O24 118.500 3.000
PVD O23 C22 O24 123.000 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
PVD CONST_1 O96 C95 N69 C68 0.000 0.000 0
PVD var_1 C95 N69 C68 C67 -139.506 20.000 3
PVD var_2 N69 C68 C67 C66 93.650 20.000 3
PVD var_3 C68 C67 C66 C65 -159.891 20.000 3
PVD var_4 C67 C66 C65 C64 156.771 20.000 3
PVD var_5 O96 C95 C91 N90 64.697 20.000 3
PVD var_6 C95 C91 C92 O93 -172.888 20.000 3
PVD var_7 C91 C92 C94 H941 175.376 20.000 3
PVD var_8 C91 C92 O93 H93 -55.083 20.000 1
PVD var_9 C95 C91 N90 C88 106.300 20.000 3
PVD CONST_2 C91 N90 C88 C84 180.000 0.000 0
PVD var_10 N90 C88 C84 N83 143.223 20.000 3
PVD var_11 C88 C84 C85 O86 -54.995 20.000 3
PVD var_12 C84 C85 C87 H871 179.988 20.000 3
PVD var_13 C84 C85 O86 H86 179.995 20.000 1
PVD var_14 C88 C84 N83 C81 -81.202 20.000 3
PVD CONST_3 C84 N83 C81 C73 180.000 0.000 0
PVD var_15 N83 C81 C73 N72 -158.874 20.000 3
PVD var_16 C81 C73 C74 C75 175.006 20.000 3
PVD var_17 C73 C74 C75 C76 -179.963 20.000 3
PVD var_18 C74 C75 C76 N77 179.981 20.000 3
PVD var_19 C75 C76 N77 O78 -105.009 20.000 1
PVD var_20 C76 N77 C79 O80 179.990 20.000 1
PVD var_21 C76 N77 O78 H78 179.996 20.000 1
PVD var_22 C81 C73 N72 C70 52.944 20.000 3
PVD CONST_4 C73 N72 C70 C64 180.000 0.000 0
PVD var_23 N72 C70 C64 N63 68.897 20.000 3
PVD var_24 C70 C64 C65 C66 -79.297 20.000 3
PVD var_25 C70 C64 N63 C61 -84.974 20.000 3
PVD CONST_5 C64 N63 C61 C52 180.000 0.000 0
PVD var_26 N63 C61 C52 N50 179.994 20.000 3
PVD var_27 C61 C52 C53 C54 174.972 20.000 3
PVD var_28 C52 C53 C54 C55 180.000 20.000 3
PVD var_29 C53 C54 C55 N56 -179.955 20.000 3
PVD var_30 C54 C55 N56 O57 -104.969 20.000 1
PVD var_31 C55 N56 C58 O59 179.984 20.000 1
PVD var_32 C55 N56 O57 H57 -179.985 20.000 1
PVD var_33 C61 C52 N50 C48 -154.974 20.000 3
PVD CONST_6 C52 N50 C48 C45 180.000 0.000 0
PVD var_34 N50 C48 C45 N44 179.963 20.000 3
PVD var_35 C48 C45 C46 O47 54.987 20.000 3
PVD var_36 C45 C46 O47 H47 179.962 20.000 1
PVD var_37 C48 C45 N44 C42 154.979 20.000 3
PVD CONST_7 C45 N44 C42 C34 180.000 0.000 0
PVD var_38 N44 C42 C34 N33 -179.970 20.000 3
PVD var_39 C42 C34 C35 C36 174.966 20.000 3
PVD var_40 C34 C35 C36 C37 179.982 20.000 3
PVD var_41 C35 C36 C37 N38 -180.000 20.000 3
PVD var_42 C36 C37 N38 C39 179.960 20.000 3
PVD CONST_8 C37 N38 C39 N40 0.000 0.000 0
PVD CONST_9 N38 C39 N41 H41 180.000 0.000 0
PVD CONST_10 N38 C39 N40 H401 180.000 0.000 0
PVD var_43 C42 C34 N33 C31 -154.979 20.000 3
PVD CONST_11 C34 N33 C31 C28 180.000 0.000 0
PVD var_44 N33 C31 C28 N27 -179.985 20.000 3
PVD var_45 C31 C28 C29 O30 55.063 20.000 3
PVD var_46 C28 C29 O30 H30 -179.973 20.000 1
PVD var_47 C31 C28 N27 C15 154.990 20.000 3
PVD CONST_12 C28 N27 C15 C14 180.000 0.000 0
PVD var_48 N27 C15 C14 N1 26.678 20.000 3
PVD var_49 C15 C14 C13 C12 180.000 20.000 3
PVD var_50 C14 C13 C12 N11 -60.000 20.000 3
PVD var_51 C13 C12 N11 C2 60.000 20.000 3
PVD var_52 C12 N11 C2 N1 -60.000 20.000 3
PVD var_53 N11 C2 C3 C4 150.000 20.000 3
PVD var_54 C15 C14 N1 C9 60.000 20.000 1
PVD var_55 C14 N1 C2 N11 60.000 20.000 1
PVD var_56 C14 N1 C9 C10 150.000 20.000 1
PVD CONST_13 N1 C9 C8 C7 180.000 0.000 0
PVD CONST_14 C9 C8 C7 C6 0.000 0.000 0
PVD var_57 C8 C7 O26 H26 90.016 20.000 1
PVD CONST_15 C8 C7 C6 O25 180.000 0.000 0
PVD var_58 C7 C6 O25 H25 90.005 20.000 1
PVD CONST_16 N1 C9 C10 C4 0.000 0.000 0
PVD CONST_17 C9 C10 C5 C6 0.000 0.000 0
PVD CONST_18 C10 C5 C6 C7 0.000 0.000 0
PVD var_59 C9 C10 C4 C3 -30.000 20.000 1
PVD var_60 C10 C4 C3 N17 180.000 20.000 1
PVD CONST_19 C4 C3 N17 C18 180.000 0.000 0
PVD CONST_20 C3 N17 C18 C20 180.000 0.000 0
PVD var_61 N17 C18 C20 C21 -179.964 20.000 3
PVD var_62 C18 C20 C21 C22 180.000 20.000 3
PVD var_63 C20 C21 C22 O24 -0.010 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
PVD chir_01 N1 C2 C9 C14 positiv
PVD chir_02 C2 N1 C3 N11 positiv
PVD chir_03 C14 N1 C13 C15 positiv
PVD chir_04 C28 N27 C29 C31 positiv
PVD chir_05 C34 N33 C35 C42 negativ
PVD chir_06 C45 N44 C46 C48 positiv
PVD chir_07 C52 N50 C53 C61 negativ
PVD chir_08 C64 N63 C65 C70 negativ
PVD chir_09 C73 N72 C74 C81 negativ
PVD chir_10 C84 N83 C85 C88 negativ
PVD chir_11 C85 C84 O86 C87 positiv
PVD chir_12 C91 N90 C92 C95 negativ
PVD chir_13 C92 C91 O93 C94 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
PVD plan-1 C3 0.020
PVD plan-1 C2 0.020
PVD plan-1 C4 0.020
PVD plan-1 N17 0.020
PVD plan-1 H4 0.020
PVD plan-1 H17 0.020
PVD plan-2 C4 0.020
PVD plan-2 C3 0.020
PVD plan-2 C10 0.020
PVD plan-2 H4 0.020
PVD plan-3 C5 0.020
PVD plan-3 C6 0.020
PVD plan-3 C10 0.020
PVD plan-3 H5 0.020
PVD plan-3 C7 0.020
PVD plan-3 C8 0.020
PVD plan-3 C9 0.020
PVD plan-3 O25 0.020
PVD plan-3 O26 0.020
PVD plan-3 H8 0.020
PVD plan-3 N1 0.020
PVD plan-3 C4 0.020
PVD plan-3 H4 0.020
PVD plan-4 N11 0.020
PVD plan-4 C2 0.020
PVD plan-4 C12 0.020
PVD plan-4 H11 0.020
PVD plan-5 C15 0.020
PVD plan-5 C14 0.020
PVD plan-5 O16 0.020
PVD plan-5 N27 0.020
PVD plan-5 H27 0.020
PVD plan-6 N17 0.020
PVD plan-6 C3 0.020
PVD plan-6 C18 0.020
PVD plan-6 H17 0.020
PVD plan-7 C18 0.020
PVD plan-7 N17 0.020
PVD plan-7 O19 0.020
PVD plan-7 C20 0.020
PVD plan-7 H17 0.020
PVD plan-8 C22 0.020
PVD plan-8 C21 0.020
PVD plan-8 O23 0.020
PVD plan-8 O24 0.020
PVD plan-9 N27 0.020
PVD plan-9 C15 0.020
PVD plan-9 C28 0.020
PVD plan-9 H27 0.020
PVD plan-10 C31 0.020
PVD plan-10 C28 0.020
PVD plan-10 O32 0.020
PVD plan-10 N33 0.020
PVD plan-10 H33 0.020
PVD plan-11 N33 0.020
PVD plan-11 C31 0.020
PVD plan-11 C34 0.020
PVD plan-11 H33 0.020
PVD plan-12 N38 0.020
PVD plan-12 C37 0.020
PVD plan-12 C39 0.020
PVD plan-12 H38 0.020
PVD plan-13 C39 0.020
PVD plan-13 N38 0.020
PVD plan-13 N40 0.020
PVD plan-13 N41 0.020
PVD plan-13 H41 0.020
PVD plan-13 H38 0.020
PVD plan-13 H402 0.020
PVD plan-13 H401 0.020
PVD plan-14 N40 0.020
PVD plan-14 C39 0.020
PVD plan-14 H401 0.020
PVD plan-14 H402 0.020
PVD plan-15 C42 0.020
PVD plan-15 C34 0.020
PVD plan-15 O43 0.020
PVD plan-15 N44 0.020
PVD plan-15 H44 0.020
PVD plan-16 N44 0.020
PVD plan-16 C42 0.020
PVD plan-16 C45 0.020
PVD plan-16 H44 0.020
PVD plan-17 C48 0.020
PVD plan-17 C45 0.020
PVD plan-17 O49 0.020
PVD plan-17 N50 0.020
PVD plan-17 H50 0.020
PVD plan-18 N50 0.020
PVD plan-18 C48 0.020
PVD plan-18 C52 0.020
PVD plan-18 H50 0.020
PVD plan-19 N56 0.020
PVD plan-19 C55 0.020
PVD plan-19 O57 0.020
PVD plan-19 C58 0.020
PVD plan-19 H58 0.020
PVD plan-20 C58 0.020
PVD plan-20 N56 0.020
PVD plan-20 O59 0.020
PVD plan-20 H58 0.020
PVD plan-21 C61 0.020
PVD plan-21 C52 0.020
PVD plan-21 O62 0.020
PVD plan-21 N63 0.020
PVD plan-21 H63 0.020
PVD plan-22 N63 0.020
PVD plan-22 C61 0.020
PVD plan-22 C64 0.020
PVD plan-22 H63 0.020
PVD plan-23 N69 0.020
PVD plan-23 C68 0.020
PVD plan-23 C95 0.020
PVD plan-23 H69 0.020
PVD plan-24 C70 0.020
PVD plan-24 C64 0.020
PVD plan-24 O71 0.020
PVD plan-24 N72 0.020
PVD plan-24 H72 0.020
PVD plan-25 N72 0.020
PVD plan-25 C70 0.020
PVD plan-25 C73 0.020
PVD plan-25 H72 0.020
PVD plan-26 N77 0.020
PVD plan-26 C76 0.020
PVD plan-26 O78 0.020
PVD plan-26 C79 0.020
PVD plan-26 H79 0.020
PVD plan-27 C79 0.020
PVD plan-27 N77 0.020
PVD plan-27 O80 0.020
PVD plan-27 H79 0.020
PVD plan-28 C81 0.020
PVD plan-28 C73 0.020
PVD plan-28 O82 0.020
PVD plan-28 N83 0.020
PVD plan-28 H83 0.020
PVD plan-29 N83 0.020
PVD plan-29 C81 0.020
PVD plan-29 C84 0.020
PVD plan-29 H83 0.020
PVD plan-30 C88 0.020
PVD plan-30 C84 0.020
PVD plan-30 O89 0.020
PVD plan-30 N90 0.020
PVD plan-30 H90 0.020
PVD plan-31 N90 0.020
PVD plan-31 C88 0.020
PVD plan-31 C91 0.020
PVD plan-31 H90 0.020
PVD plan-32 C95 0.020
PVD plan-32 N69 0.020
PVD plan-32 C91 0.020
PVD plan-32 O96 0.020
PVD plan-32 H69 0.020
# ------------------------------------------------------
|
