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
|
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
DGD DGD 'DIGALACTOSYL DIACYL GLYCEROL (DGDG) ' non-polymer 162 66 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DGD
#
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
DGD O1B O O -0.500 0.000 0.000 0.000
DGD C1B C C 0.000 -0.908 0.118 0.852
DGD C2B C CH2 0.000 -0.661 -0.297 2.278
DGD HB21 H H 0.000 -1.369 -1.081 2.555
DGD HB22 H H 0.000 -0.798 0.564 2.936
DGD C3B C CH2 0.000 0.768 -0.825 2.417
DGD HB31 H H 0.000 1.474 -0.040 2.138
DGD HB32 H H 0.000 0.903 -1.685 1.758
DGD C4B C CH2 0.000 1.019 -1.247 3.865
DGD HB41 H H 0.000 0.311 -2.031 4.143
DGD HB42 H H 0.000 0.882 -0.385 4.523
DGD C5B C CH2 0.000 2.448 -1.775 4.003
DGD HB51 H H 0.000 3.154 -0.990 3.724
DGD HB52 H H 0.000 2.583 -2.635 3.343
DGD C6B C CH2 0.000 2.699 -2.197 5.452
DGD HB61 H H 0.000 1.991 -2.981 5.729
DGD HB62 H H 0.000 2.562 -1.336 6.110
DGD C7B C CH2 0.000 4.128 -2.725 5.590
DGD HB71 H H 0.000 4.834 -1.940 5.310
DGD HB72 H H 0.000 4.262 -3.586 4.931
DGD C8B C CH2 0.000 4.379 -3.147 7.039
DGD HB81 H H 0.000 3.672 -3.931 7.317
DGD HB82 H H 0.000 4.243 -2.286 7.697
DGD C9B C CH2 0.000 5.808 -3.675 7.177
DGD HB91 H H 0.000 6.515 -2.890 6.898
DGD HB92 H H 0.000 5.943 -4.535 6.517
DGD CAB C CH2 0.000 6.058 -4.097 8.626
DGD HBT1 H H 0.000 5.351 -4.881 8.903
DGD HBT2 H H 0.000 5.922 -3.236 9.284
DGD CBB C CH2 0.000 7.488 -4.625 8.764
DGD HBE1 H H 0.000 8.193 -3.840 8.483
DGD HBE2 H H 0.000 7.622 -5.486 8.105
DGD CCB C CH2 0.000 7.739 -5.046 10.212
DGD HBW1 H H 0.000 7.032 -5.830 10.491
DGD HBW2 H H 0.000 7.603 -4.185 10.869
DGD CDB C CH2 0.000 9.169 -5.574 10.350
DGD HBH1 H H 0.000 9.875 -4.789 10.071
DGD HBH2 H H 0.000 9.304 -6.434 9.690
DGD CEB C CH2 0.000 9.418 -5.996 11.799
DGD HBF1 H H 0.000 8.711 -6.781 12.076
DGD HBF2 H H 0.000 9.282 -5.136 12.457
DGD CFB C CH2 0.000 10.848 -6.525 11.937
DGD HBN1 H H 0.000 11.554 -5.740 11.657
DGD HBN2 H H 0.000 10.982 -7.385 11.277
DGD CGB C CH2 0.000 11.099 -6.946 13.386
DGD HBS1 H H 0.000 10.391 -7.730 13.664
DGD HBS2 H H 0.000 10.963 -6.085 14.043
DGD CHB C CH2 0.000 12.528 -7.474 13.524
DGD HBV1 H H 0.000 13.234 -6.689 13.245
DGD HBV2 H H 0.000 12.663 -8.334 12.864
DGD CIB C CH3 0.000 12.778 -7.896 14.973
DGD HBG3 H H 0.000 12.648 -7.063 15.615
DGD HBG2 H H 0.000 12.093 -8.659 15.246
DGD HBG1 H H 0.000 13.768 -8.263 15.072
DGD O2G O O2 -0.500 -2.021 0.582 0.519
DGD C2G C CH1 0.000 -2.341 1.017 -0.880
DGD HG2 H H 0.000 -1.414 1.361 -1.360
DGD C3G C CH2 0.000 -2.887 -0.175 -1.671
DGD HG31 H H 0.000 -2.160 -0.989 -1.649
DGD HG32 H H 0.000 -3.064 0.126 -2.706
DGD O3G O O2 0.000 -4.113 -0.613 -1.084
DGD C1D C CH1 0.000 -4.569 -1.722 -1.863
DGD HD1 H H 0.000 -3.815 -2.521 -1.838
DGD O6D O O2 0.000 -4.770 -1.302 -3.211
DGD C5D C CH1 0.000 -5.049 -2.465 -3.988
DGD HD5 H H 0.000 -4.262 -3.213 -3.820
DGD C6D C CH2 0.000 -5.085 -2.089 -5.471
DGD HD61 H H 0.000 -5.866 -1.344 -5.638
DGD HD62 H H 0.000 -5.300 -2.979 -6.066
DGD O5D O O2 0.000 -3.820 -1.549 -5.856
DGD C1E C CH1 0.000 -3.916 -1.220 -7.244
DGD HE1 H H 0.000 -4.146 -2.128 -7.819
DGD O6E O O2 0.000 -4.957 -0.263 -7.432
DGD C5E C CH1 0.000 -4.715 0.819 -6.536
DGD HE5 H H 0.000 -4.587 0.428 -5.517
DGD C6E C CH2 0.000 -5.906 1.779 -6.565
DGD HE61 H H 0.000 -6.035 2.167 -7.578
DGD HE62 H H 0.000 -5.721 2.608 -5.880
DGD O5E O OH1 0.000 -7.088 1.085 -6.166
DGD HO5E H H 0.000 -7.840 1.693 -6.185
DGD C4E C CH1 0.000 -3.449 1.567 -6.957
DGD HE4 H H 0.000 -3.277 2.412 -6.276
DGD O4E O OH1 0.000 -3.601 2.053 -8.292
DGD HO4E H H 0.000 -2.800 2.525 -8.556
DGD C3E C CH1 0.000 -2.256 0.606 -6.892
DGD HE3 H H 0.000 -2.072 0.315 -5.848
DGD O3E O OH1 0.000 -1.095 1.247 -7.423
DGD HO3E H H 0.000 -0.344 0.639 -7.381
DGD C2E C CH1 0.000 -2.585 -0.638 -7.723
DGD HE2 H H 0.000 -2.664 -0.362 -8.783
DGD O2E O OH1 0.000 -1.551 -1.610 -7.558
DGD HO2E H H 0.000 -1.760 -2.394 -8.082
DGD C4D C CH1 0.000 -6.403 -3.050 -3.579
DGD HD4 H H 0.000 -6.623 -3.934 -4.194
DGD O4D O OH1 0.000 -7.425 -2.068 -3.771
DGD HO4D H H 0.000 -8.279 -2.439 -3.512
DGD C3D C CH1 0.000 -6.347 -3.453 -2.102
DGD HD3 H H 0.000 -5.637 -4.281 -1.972
DGD O3D O OH1 0.000 -7.646 -3.862 -1.667
DGD HO3D H H 0.000 -7.608 -4.116 -0.735
DGD C2D C CH1 0.000 -5.884 -2.243 -1.281
DGD HD2 H H 0.000 -6.646 -1.453 -1.327
DGD O2D O OH1 0.000 -5.684 -2.637 0.078
DGD HO2D H H 0.000 -5.391 -1.873 0.594
DGD C1G C CH2 0.000 -3.357 2.158 -0.910
DGD HG11 H H 0.000 -3.504 2.450 -1.952
DGD HG12 H H 0.000 -2.936 2.998 -0.354
DGD O1G O O2 -0.500 -4.675 1.768 -0.309
DGD C1A C C 0.000 -5.647 2.551 -0.232
DGD O1A O O -0.500 -5.546 3.720 -0.668
DGD C2A C CH2 0.000 -6.941 2.088 0.387
DGD HA21 H H 0.000 -6.761 1.785 1.421
DGD HA22 H H 0.000 -7.329 1.237 -0.177
DGD C3A C CH2 0.000 -7.958 3.229 0.357
DGD HA31 H H 0.000 -8.136 3.531 -0.677
DGD HA32 H H 0.000 -7.567 4.079 0.921
DGD C4A C CH2 0.000 -9.272 2.758 0.986
DGD HA41 H H 0.000 -9.092 2.456 2.020
DGD HA42 H H 0.000 -9.661 1.908 0.422
DGD C5A C CH2 0.000 -10.289 3.901 0.956
DGD HA51 H H 0.000 -10.466 4.203 -0.079
DGD HA52 H H 0.000 -9.898 4.751 1.520
DGD C6A C CH2 0.000 -11.602 3.430 1.583
DGD HA61 H H 0.000 -11.423 3.128 2.617
DGD HA62 H H 0.000 -11.990 2.580 1.019
DGD C7A C CH2 0.000 -12.620 4.572 1.553
DGD HA71 H H 0.000 -12.798 4.873 0.519
DGD HA72 H H 0.000 -12.230 5.422 2.116
DGD C8A C CH2 0.000 -13.933 4.101 2.182
DGD HA81 H H 0.000 -13.753 3.799 3.216
DGD HA82 H H 0.000 -14.321 3.250 1.618
DGD C9A C CH2 0.000 -14.951 5.243 2.152
DGD HA91 H H 0.000 -15.129 5.544 1.117
DGD HA92 H H 0.000 -14.561 6.093 2.715
DGD CAA C CH2 0.000 -16.265 4.773 2.780
DGD HAT1 H H 0.000 -16.084 4.472 3.814
DGD HAT2 H H 0.000 -16.653 3.922 2.217
DGD CBA C CH2 0.000 -17.283 5.914 2.751
DGD HAE1 H H 0.000 -17.460 6.215 1.716
DGD HAE2 H H 0.000 -16.891 6.764 3.313
DGD CCA C CH2 0.000 -18.595 5.445 3.379
DGD HAW1 H H 0.000 -18.415 5.144 4.413
DGD HAW2 H H 0.000 -18.984 4.594 2.816
DGD CDA C CH2 0.000 -19.613 6.586 3.349
DGD HAH1 H H 0.000 -19.790 6.887 2.315
DGD HAH2 H H 0.000 -19.223 7.436 3.913
DGD CEA C CH2 0.000 -20.926 6.116 3.977
DGD HAF1 H H 0.000 -20.746 5.813 5.011
DGD HAF2 H H 0.000 -21.314 5.265 3.412
DGD CFA C CH2 0.000 -21.945 7.257 3.948
DGD HAN1 H H 0.000 -22.123 7.558 2.913
DGD HAN2 H H 0.000 -21.554 8.107 4.511
DGD CGA C CH2 0.000 -23.257 6.787 4.576
DGD HAS1 H H 0.000 -23.077 6.485 5.610
DGD HAS2 H H 0.000 -23.645 5.936 4.012
DGD CHA C CH2 0.000 -24.276 7.929 4.545
DGD HAV1 H H 0.000 -24.453 8.230 3.511
DGD HAV2 H H 0.000 -23.885 8.779 5.109
DGD CIA C CH3 0.000 -25.589 7.458 5.174
DGD HAG3 H H 0.000 -25.971 6.633 4.628
DGD HAG2 H H 0.000 -25.419 7.164 6.179
DGD HAG1 H H 0.000 -26.297 8.247 5.156
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
DGD O1B n/a C1B START
DGD C1B O1B O2G .
DGD C2B C1B C3B .
DGD HB21 C2B . .
DGD HB22 C2B . .
DGD C3B C2B C4B .
DGD HB31 C3B . .
DGD HB32 C3B . .
DGD C4B C3B C5B .
DGD HB41 C4B . .
DGD HB42 C4B . .
DGD C5B C4B C6B .
DGD HB51 C5B . .
DGD HB52 C5B . .
DGD C6B C5B C7B .
DGD HB61 C6B . .
DGD HB62 C6B . .
DGD C7B C6B C8B .
DGD HB71 C7B . .
DGD HB72 C7B . .
DGD C8B C7B C9B .
DGD HB81 C8B . .
DGD HB82 C8B . .
DGD C9B C8B CAB .
DGD HB91 C9B . .
DGD HB92 C9B . .
DGD CAB C9B CBB .
DGD HBT1 CAB . .
DGD HBT2 CAB . .
DGD CBB CAB CCB .
DGD HBE1 CBB . .
DGD HBE2 CBB . .
DGD CCB CBB CDB .
DGD HBW1 CCB . .
DGD HBW2 CCB . .
DGD CDB CCB CEB .
DGD HBH1 CDB . .
DGD HBH2 CDB . .
DGD CEB CDB CFB .
DGD HBF1 CEB . .
DGD HBF2 CEB . .
DGD CFB CEB CGB .
DGD HBN1 CFB . .
DGD HBN2 CFB . .
DGD CGB CFB CHB .
DGD HBS1 CGB . .
DGD HBS2 CGB . .
DGD CHB CGB CIB .
DGD HBV1 CHB . .
DGD HBV2 CHB . .
DGD CIB CHB HBG1 .
DGD HBG3 CIB . .
DGD HBG2 CIB . .
DGD HBG1 CIB . .
DGD O2G C1B C2G .
DGD C2G O2G C1G .
DGD HG2 C2G . .
DGD C3G C2G O3G .
DGD HG31 C3G . .
DGD HG32 C3G . .
DGD O3G C3G C1D .
DGD C1D O3G O6D .
DGD HD1 C1D . .
DGD O6D C1D C5D .
DGD C5D O6D C4D .
DGD HD5 C5D . .
DGD C6D C5D O5D .
DGD HD61 C6D . .
DGD HD62 C6D . .
DGD O5D C6D C1E .
DGD C1E O5D O6E .
DGD HE1 C1E . .
DGD O6E C1E C5E .
DGD C5E O6E C4E .
DGD HE5 C5E . .
DGD C6E C5E O5E .
DGD HE61 C6E . .
DGD HE62 C6E . .
DGD O5E C6E HO5E .
DGD HO5E O5E . .
DGD C4E C5E C3E .
DGD HE4 C4E . .
DGD O4E C4E HO4E .
DGD HO4E O4E . .
DGD C3E C4E C2E .
DGD HE3 C3E . .
DGD O3E C3E HO3E .
DGD HO3E O3E . .
DGD C2E C3E O2E .
DGD HE2 C2E . .
DGD O2E C2E HO2E .
DGD HO2E O2E . .
DGD C4D C5D C3D .
DGD HD4 C4D . .
DGD O4D C4D HO4D .
DGD HO4D O4D . .
DGD C3D C4D C2D .
DGD HD3 C3D . .
DGD O3D C3D HO3D .
DGD HO3D O3D . .
DGD C2D C3D O2D .
DGD HD2 C2D . .
DGD O2D C2D HO2D .
DGD HO2D O2D . .
DGD C1G C2G O1G .
DGD HG11 C1G . .
DGD HG12 C1G . .
DGD O1G C1G C1A .
DGD C1A O1G C2A .
DGD O1A C1A . .
DGD C2A C1A C3A .
DGD HA21 C2A . .
DGD HA22 C2A . .
DGD C3A C2A C4A .
DGD HA31 C3A . .
DGD HA32 C3A . .
DGD C4A C3A C5A .
DGD HA41 C4A . .
DGD HA42 C4A . .
DGD C5A C4A C6A .
DGD HA51 C5A . .
DGD HA52 C5A . .
DGD C6A C5A C7A .
DGD HA61 C6A . .
DGD HA62 C6A . .
DGD C7A C6A C8A .
DGD HA71 C7A . .
DGD HA72 C7A . .
DGD C8A C7A C9A .
DGD HA81 C8A . .
DGD HA82 C8A . .
DGD C9A C8A CAA .
DGD HA91 C9A . .
DGD HA92 C9A . .
DGD CAA C9A CBA .
DGD HAT1 CAA . .
DGD HAT2 CAA . .
DGD CBA CAA CCA .
DGD HAE1 CBA . .
DGD HAE2 CBA . .
DGD CCA CBA CDA .
DGD HAW1 CCA . .
DGD HAW2 CCA . .
DGD CDA CCA CEA .
DGD HAH1 CDA . .
DGD HAH2 CDA . .
DGD CEA CDA CFA .
DGD HAF1 CEA . .
DGD HAF2 CEA . .
DGD CFA CEA CGA .
DGD HAN1 CFA . .
DGD HAN2 CFA . .
DGD CGA CFA CHA .
DGD HAS1 CGA . .
DGD HAS2 CGA . .
DGD CHA CGA CIA .
DGD HAV1 CHA . .
DGD HAV2 CHA . .
DGD CIA CHA HAG1 .
DGD HAG3 CIA . .
DGD HAG2 CIA . .
DGD HAG1 CIA . END
DGD C1D C2D . ADD
DGD C1E C2E . 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
DGD C2A C1A single 1.510 0.020
DGD O1A C1A deloc 1.220 0.020
DGD C1A O1G deloc 1.454 0.020
DGD C3A C2A single 1.524 0.020
DGD HA21 C2A single 1.092 0.020
DGD HA22 C2A single 1.092 0.020
DGD C4A C3A single 1.524 0.020
DGD HA31 C3A single 1.092 0.020
DGD HA32 C3A single 1.092 0.020
DGD C5A C4A single 1.524 0.020
DGD HA41 C4A single 1.092 0.020
DGD HA42 C4A single 1.092 0.020
DGD C6A C5A single 1.524 0.020
DGD HA51 C5A single 1.092 0.020
DGD HA52 C5A single 1.092 0.020
DGD C7A C6A single 1.524 0.020
DGD HA61 C6A single 1.092 0.020
DGD HA62 C6A single 1.092 0.020
DGD C8A C7A single 1.524 0.020
DGD HA71 C7A single 1.092 0.020
DGD HA72 C7A single 1.092 0.020
DGD C9A C8A single 1.524 0.020
DGD HA81 C8A single 1.092 0.020
DGD HA82 C8A single 1.092 0.020
DGD CAA C9A single 1.524 0.020
DGD HA91 C9A single 1.092 0.020
DGD HA92 C9A single 1.092 0.020
DGD CBA CAA single 1.524 0.020
DGD HAT1 CAA single 1.092 0.020
DGD HAT2 CAA single 1.092 0.020
DGD CCA CBA single 1.524 0.020
DGD HAE1 CBA single 1.092 0.020
DGD HAE2 CBA single 1.092 0.020
DGD CDA CCA single 1.524 0.020
DGD HAW1 CCA single 1.092 0.020
DGD HAW2 CCA single 1.092 0.020
DGD CEA CDA single 1.524 0.020
DGD HAH1 CDA single 1.092 0.020
DGD HAH2 CDA single 1.092 0.020
DGD CFA CEA single 1.524 0.020
DGD HAF1 CEA single 1.092 0.020
DGD HAF2 CEA single 1.092 0.020
DGD CGA CFA single 1.524 0.020
DGD HAN1 CFA single 1.092 0.020
DGD HAN2 CFA single 1.092 0.020
DGD CHA CGA single 1.524 0.020
DGD HAS1 CGA single 1.092 0.020
DGD HAS2 CGA single 1.092 0.020
DGD CIA CHA single 1.513 0.020
DGD HAV1 CHA single 1.092 0.020
DGD HAV2 CHA single 1.092 0.020
DGD HAG1 CIA single 1.059 0.020
DGD HAG2 CIA single 1.059 0.020
DGD HAG3 CIA single 1.059 0.020
DGD C2B C1B single 1.510 0.020
DGD C1B O1B deloc 1.220 0.020
DGD O2G C1B deloc 1.454 0.020
DGD C3B C2B single 1.524 0.020
DGD HB21 C2B single 1.092 0.020
DGD HB22 C2B single 1.092 0.020
DGD C4B C3B single 1.524 0.020
DGD HB31 C3B single 1.092 0.020
DGD HB32 C3B single 1.092 0.020
DGD C5B C4B single 1.524 0.020
DGD HB41 C4B single 1.092 0.020
DGD HB42 C4B single 1.092 0.020
DGD C6B C5B single 1.524 0.020
DGD HB51 C5B single 1.092 0.020
DGD HB52 C5B single 1.092 0.020
DGD C7B C6B single 1.524 0.020
DGD HB61 C6B single 1.092 0.020
DGD HB62 C6B single 1.092 0.020
DGD C8B C7B single 1.524 0.020
DGD HB71 C7B single 1.092 0.020
DGD HB72 C7B single 1.092 0.020
DGD C9B C8B single 1.524 0.020
DGD HB81 C8B single 1.092 0.020
DGD HB82 C8B single 1.092 0.020
DGD CAB C9B single 1.524 0.020
DGD HB91 C9B single 1.092 0.020
DGD HB92 C9B single 1.092 0.020
DGD CBB CAB single 1.524 0.020
DGD HBT1 CAB single 1.092 0.020
DGD HBT2 CAB single 1.092 0.020
DGD CCB CBB single 1.524 0.020
DGD HBE1 CBB single 1.092 0.020
DGD HBE2 CBB single 1.092 0.020
DGD CDB CCB single 1.524 0.020
DGD HBW1 CCB single 1.092 0.020
DGD HBW2 CCB single 1.092 0.020
DGD CEB CDB single 1.524 0.020
DGD HBH1 CDB single 1.092 0.020
DGD HBH2 CDB single 1.092 0.020
DGD CFB CEB single 1.524 0.020
DGD HBF1 CEB single 1.092 0.020
DGD HBF2 CEB single 1.092 0.020
DGD CGB CFB single 1.524 0.020
DGD HBN1 CFB single 1.092 0.020
DGD HBN2 CFB single 1.092 0.020
DGD CHB CGB single 1.524 0.020
DGD HBS1 CGB single 1.092 0.020
DGD HBS2 CGB single 1.092 0.020
DGD CIB CHB single 1.513 0.020
DGD HBV1 CHB single 1.092 0.020
DGD HBV2 CHB single 1.092 0.020
DGD HBG1 CIB single 1.059 0.020
DGD HBG2 CIB single 1.059 0.020
DGD HBG3 CIB single 1.059 0.020
DGD O1G C1G single 1.426 0.020
DGD C1G C2G single 1.524 0.020
DGD HG11 C1G single 1.092 0.020
DGD HG12 C1G single 1.092 0.020
DGD C2G O2G single 1.426 0.020
DGD C3G C2G single 1.524 0.020
DGD HG2 C2G single 1.099 0.020
DGD O3G C3G single 1.426 0.020
DGD HG31 C3G single 1.092 0.020
DGD HG32 C3G single 1.092 0.020
DGD C1D O3G single 1.426 0.020
DGD C1D C2D single 1.524 0.020
DGD O6D C1D single 1.426 0.020
DGD HD1 C1D single 1.099 0.020
DGD O2D C2D single 1.432 0.020
DGD C2D C3D single 1.524 0.020
DGD HD2 C2D single 1.099 0.020
DGD HO2D O2D single 0.967 0.020
DGD O3D C3D single 1.432 0.020
DGD C3D C4D single 1.524 0.020
DGD HD3 C3D single 1.099 0.020
DGD HO3D O3D single 0.967 0.020
DGD O4D C4D single 1.432 0.020
DGD C4D C5D single 1.524 0.020
DGD HD4 C4D single 1.099 0.020
DGD HO4D O4D single 0.967 0.020
DGD C6D C5D single 1.524 0.020
DGD C5D O6D single 1.426 0.020
DGD HD5 C5D single 1.099 0.020
DGD O5D C6D single 1.426 0.020
DGD C1E O5D single 1.426 0.020
DGD HD61 C6D single 1.092 0.020
DGD HD62 C6D single 1.092 0.020
DGD C1E C2E single 1.524 0.020
DGD O6E C1E single 1.426 0.020
DGD HE1 C1E single 1.099 0.020
DGD O2E C2E single 1.432 0.020
DGD C2E C3E single 1.524 0.020
DGD HE2 C2E single 1.099 0.020
DGD HO2E O2E single 0.967 0.020
DGD O3E C3E single 1.432 0.020
DGD C3E C4E single 1.524 0.020
DGD HE3 C3E single 1.099 0.020
DGD HO3E O3E single 0.967 0.020
DGD O4E C4E single 1.432 0.020
DGD C4E C5E single 1.524 0.020
DGD HE4 C4E single 1.099 0.020
DGD HO4E O4E single 0.967 0.020
DGD C5E O6E single 1.426 0.020
DGD C6E C5E single 1.524 0.020
DGD HE5 C5E single 1.099 0.020
DGD O5E C6E single 1.432 0.020
DGD HE61 C6E single 1.092 0.020
DGD HE62 C6E single 1.092 0.020
DGD HO5E O5E single 0.967 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
DGD O1B C1B C2B 120.500 3.000
DGD O1B C1B O2G 119.000 3.000
DGD C2B C1B O2G 120.000 3.000
DGD C1B C2B HB21 109.470 3.000
DGD C1B C2B HB22 109.470 3.000
DGD C1B C2B C3B 109.470 3.000
DGD HB21 C2B HB22 107.900 3.000
DGD HB21 C2B C3B 109.470 3.000
DGD HB22 C2B C3B 109.470 3.000
DGD C2B C3B HB31 109.470 3.000
DGD C2B C3B HB32 109.470 3.000
DGD C2B C3B C4B 111.000 3.000
DGD HB31 C3B HB32 107.900 3.000
DGD HB31 C3B C4B 109.470 3.000
DGD HB32 C3B C4B 109.470 3.000
DGD C3B C4B HB41 109.470 3.000
DGD C3B C4B HB42 109.470 3.000
DGD C3B C4B C5B 111.000 3.000
DGD HB41 C4B HB42 107.900 3.000
DGD HB41 C4B C5B 109.470 3.000
DGD HB42 C4B C5B 109.470 3.000
DGD C4B C5B HB51 109.470 3.000
DGD C4B C5B HB52 109.470 3.000
DGD C4B C5B C6B 111.000 3.000
DGD HB51 C5B HB52 107.900 3.000
DGD HB51 C5B C6B 109.470 3.000
DGD HB52 C5B C6B 109.470 3.000
DGD C5B C6B HB61 109.470 3.000
DGD C5B C6B HB62 109.470 3.000
DGD C5B C6B C7B 111.000 3.000
DGD HB61 C6B HB62 107.900 3.000
DGD HB61 C6B C7B 109.470 3.000
DGD HB62 C6B C7B 109.470 3.000
DGD C6B C7B HB71 109.470 3.000
DGD C6B C7B HB72 109.470 3.000
DGD C6B C7B C8B 111.000 3.000
DGD HB71 C7B HB72 107.900 3.000
DGD HB71 C7B C8B 109.470 3.000
DGD HB72 C7B C8B 109.470 3.000
DGD C7B C8B HB81 109.470 3.000
DGD C7B C8B HB82 109.470 3.000
DGD C7B C8B C9B 111.000 3.000
DGD HB81 C8B HB82 107.900 3.000
DGD HB81 C8B C9B 109.470 3.000
DGD HB82 C8B C9B 109.470 3.000
DGD C8B C9B HB91 109.470 3.000
DGD C8B C9B HB92 109.470 3.000
DGD C8B C9B CAB 111.000 3.000
DGD HB91 C9B HB92 107.900 3.000
DGD HB91 C9B CAB 109.470 3.000
DGD HB92 C9B CAB 109.470 3.000
DGD C9B CAB HBT1 109.470 3.000
DGD C9B CAB HBT2 109.470 3.000
DGD C9B CAB CBB 111.000 3.000
DGD HBT1 CAB HBT2 107.900 3.000
DGD HBT1 CAB CBB 109.470 3.000
DGD HBT2 CAB CBB 109.470 3.000
DGD CAB CBB HBE1 109.470 3.000
DGD CAB CBB HBE2 109.470 3.000
DGD CAB CBB CCB 111.000 3.000
DGD HBE1 CBB HBE2 107.900 3.000
DGD HBE1 CBB CCB 109.470 3.000
DGD HBE2 CBB CCB 109.470 3.000
DGD CBB CCB HBW1 109.470 3.000
DGD CBB CCB HBW2 109.470 3.000
DGD CBB CCB CDB 111.000 3.000
DGD HBW1 CCB HBW2 107.900 3.000
DGD HBW1 CCB CDB 109.470 3.000
DGD HBW2 CCB CDB 109.470 3.000
DGD CCB CDB HBH1 109.470 3.000
DGD CCB CDB HBH2 109.470 3.000
DGD CCB CDB CEB 111.000 3.000
DGD HBH1 CDB HBH2 107.900 3.000
DGD HBH1 CDB CEB 109.470 3.000
DGD HBH2 CDB CEB 109.470 3.000
DGD CDB CEB HBF1 109.470 3.000
DGD CDB CEB HBF2 109.470 3.000
DGD CDB CEB CFB 111.000 3.000
DGD HBF1 CEB HBF2 107.900 3.000
DGD HBF1 CEB CFB 109.470 3.000
DGD HBF2 CEB CFB 109.470 3.000
DGD CEB CFB HBN1 109.470 3.000
DGD CEB CFB HBN2 109.470 3.000
DGD CEB CFB CGB 111.000 3.000
DGD HBN1 CFB HBN2 107.900 3.000
DGD HBN1 CFB CGB 109.470 3.000
DGD HBN2 CFB CGB 109.470 3.000
DGD CFB CGB HBS1 109.470 3.000
DGD CFB CGB HBS2 109.470 3.000
DGD CFB CGB CHB 111.000 3.000
DGD HBS1 CGB HBS2 107.900 3.000
DGD HBS1 CGB CHB 109.470 3.000
DGD HBS2 CGB CHB 109.470 3.000
DGD CGB CHB HBV1 109.470 3.000
DGD CGB CHB HBV2 109.470 3.000
DGD CGB CHB CIB 111.000 3.000
DGD HBV1 CHB HBV2 107.900 3.000
DGD HBV1 CHB CIB 109.470 3.000
DGD HBV2 CHB CIB 109.470 3.000
DGD CHB CIB HBG3 109.470 3.000
DGD CHB CIB HBG2 109.470 3.000
DGD CHB CIB HBG1 109.470 3.000
DGD HBG3 CIB HBG2 109.470 3.000
DGD HBG3 CIB HBG1 109.470 3.000
DGD HBG2 CIB HBG1 109.470 3.000
DGD C1B O2G C2G 111.800 3.000
DGD O2G C2G HG2 109.470 3.000
DGD O2G C2G C3G 109.470 3.000
DGD O2G C2G C1G 109.470 3.000
DGD HG2 C2G C3G 108.340 3.000
DGD HG2 C2G C1G 108.340 3.000
DGD C3G C2G C1G 109.470 3.000
DGD C2G C3G HG31 109.470 3.000
DGD C2G C3G HG32 109.470 3.000
DGD C2G C3G O3G 109.470 3.000
DGD HG31 C3G HG32 107.900 3.000
DGD HG31 C3G O3G 109.470 3.000
DGD HG32 C3G O3G 109.470 3.000
DGD C3G O3G C1D 111.800 3.000
DGD O3G C1D HD1 109.470 3.000
DGD O3G C1D O6D 109.470 3.000
DGD O3G C1D C2D 109.470 3.000
DGD HD1 C1D O6D 109.470 3.000
DGD HD1 C1D C2D 108.340 3.000
DGD O6D C1D C2D 109.470 3.000
DGD C1D O6D C5D 111.800 3.000
DGD O6D C5D HD5 109.470 3.000
DGD O6D C5D C6D 109.470 3.000
DGD O6D C5D C4D 109.470 3.000
DGD HD5 C5D C6D 108.340 3.000
DGD HD5 C5D C4D 108.340 3.000
DGD C6D C5D C4D 111.000 3.000
DGD C5D C6D HD61 109.470 3.000
DGD C5D C6D HD62 109.470 3.000
DGD C5D C6D O5D 109.470 3.000
DGD HD61 C6D HD62 107.900 3.000
DGD HD61 C6D O5D 109.470 3.000
DGD HD62 C6D O5D 109.470 3.000
DGD C6D O5D C1E 111.800 3.000
DGD O5D C1E HE1 109.470 3.000
DGD O5D C1E O6E 109.470 3.000
DGD O5D C1E C2E 109.470 3.000
DGD HE1 C1E O6E 109.470 3.000
DGD HE1 C1E C2E 108.340 3.000
DGD O6E C1E C2E 109.470 3.000
DGD C1E O6E C5E 111.800 3.000
DGD O6E C5E HE5 109.470 3.000
DGD O6E C5E C6E 109.470 3.000
DGD O6E C5E C4E 109.470 3.000
DGD HE5 C5E C6E 108.340 3.000
DGD HE5 C5E C4E 108.340 3.000
DGD C6E C5E C4E 111.000 3.000
DGD C5E C6E HE61 109.470 3.000
DGD C5E C6E HE62 109.470 3.000
DGD C5E C6E O5E 109.470 3.000
DGD HE61 C6E HE62 107.900 3.000
DGD HE61 C6E O5E 109.470 3.000
DGD HE62 C6E O5E 109.470 3.000
DGD C6E O5E HO5E 109.470 3.000
DGD C5E C4E HE4 108.340 3.000
DGD C5E C4E O4E 109.470 3.000
DGD C5E C4E C3E 111.000 3.000
DGD HE4 C4E O4E 109.470 3.000
DGD HE4 C4E C3E 108.340 3.000
DGD O4E C4E C3E 109.470 3.000
DGD C4E O4E HO4E 109.470 3.000
DGD C4E C3E HE3 108.340 3.000
DGD C4E C3E O3E 109.470 3.000
DGD C4E C3E C2E 111.000 3.000
DGD HE3 C3E O3E 109.470 3.000
DGD HE3 C3E C2E 108.340 3.000
DGD O3E C3E C2E 109.470 3.000
DGD C3E O3E HO3E 109.470 3.000
DGD C3E C2E HE2 108.340 3.000
DGD C3E C2E O2E 109.470 3.000
DGD C3E C2E C1E 111.000 3.000
DGD HE2 C2E O2E 109.470 3.000
DGD HE2 C2E C1E 108.340 3.000
DGD O2E C2E C1E 109.470 3.000
DGD C2E O2E HO2E 109.470 3.000
DGD C5D C4D HD4 108.340 3.000
DGD C5D C4D O4D 109.470 3.000
DGD C5D C4D C3D 111.000 3.000
DGD HD4 C4D O4D 109.470 3.000
DGD HD4 C4D C3D 108.340 3.000
DGD O4D C4D C3D 109.470 3.000
DGD C4D O4D HO4D 109.470 3.000
DGD C4D C3D HD3 108.340 3.000
DGD C4D C3D O3D 109.470 3.000
DGD C4D C3D C2D 111.000 3.000
DGD HD3 C3D O3D 109.470 3.000
DGD HD3 C3D C2D 108.340 3.000
DGD O3D C3D C2D 109.470 3.000
DGD C3D O3D HO3D 109.470 3.000
DGD C3D C2D HD2 108.340 3.000
DGD C3D C2D O2D 109.470 3.000
DGD C3D C2D C1D 111.000 3.000
DGD HD2 C2D O2D 109.470 3.000
DGD HD2 C2D C1D 108.340 3.000
DGD O2D C2D C1D 109.470 3.000
DGD C2D O2D HO2D 109.470 3.000
DGD C2G C1G HG11 109.470 3.000
DGD C2G C1G HG12 109.470 3.000
DGD C2G C1G O1G 109.470 3.000
DGD HG11 C1G HG12 107.900 3.000
DGD HG11 C1G O1G 109.470 3.000
DGD HG12 C1G O1G 109.470 3.000
DGD C1G O1G C1A 120.000 3.000
DGD O1G C1A O1A 119.000 3.000
DGD O1G C1A C2A 120.000 3.000
DGD O1A C1A C2A 120.500 3.000
DGD C1A C2A HA21 109.470 3.000
DGD C1A C2A HA22 109.470 3.000
DGD C1A C2A C3A 109.470 3.000
DGD HA21 C2A HA22 107.900 3.000
DGD HA21 C2A C3A 109.470 3.000
DGD HA22 C2A C3A 109.470 3.000
DGD C2A C3A HA31 109.470 3.000
DGD C2A C3A HA32 109.470 3.000
DGD C2A C3A C4A 111.000 3.000
DGD HA31 C3A HA32 107.900 3.000
DGD HA31 C3A C4A 109.470 3.000
DGD HA32 C3A C4A 109.470 3.000
DGD C3A C4A HA41 109.470 3.000
DGD C3A C4A HA42 109.470 3.000
DGD C3A C4A C5A 111.000 3.000
DGD HA41 C4A HA42 107.900 3.000
DGD HA41 C4A C5A 109.470 3.000
DGD HA42 C4A C5A 109.470 3.000
DGD C4A C5A HA51 109.470 3.000
DGD C4A C5A HA52 109.470 3.000
DGD C4A C5A C6A 111.000 3.000
DGD HA51 C5A HA52 107.900 3.000
DGD HA51 C5A C6A 109.470 3.000
DGD HA52 C5A C6A 109.470 3.000
DGD C5A C6A HA61 109.470 3.000
DGD C5A C6A HA62 109.470 3.000
DGD C5A C6A C7A 111.000 3.000
DGD HA61 C6A HA62 107.900 3.000
DGD HA61 C6A C7A 109.470 3.000
DGD HA62 C6A C7A 109.470 3.000
DGD C6A C7A HA71 109.470 3.000
DGD C6A C7A HA72 109.470 3.000
DGD C6A C7A C8A 111.000 3.000
DGD HA71 C7A HA72 107.900 3.000
DGD HA71 C7A C8A 109.470 3.000
DGD HA72 C7A C8A 109.470 3.000
DGD C7A C8A HA81 109.470 3.000
DGD C7A C8A HA82 109.470 3.000
DGD C7A C8A C9A 111.000 3.000
DGD HA81 C8A HA82 107.900 3.000
DGD HA81 C8A C9A 109.470 3.000
DGD HA82 C8A C9A 109.470 3.000
DGD C8A C9A HA91 109.470 3.000
DGD C8A C9A HA92 109.470 3.000
DGD C8A C9A CAA 111.000 3.000
DGD HA91 C9A HA92 107.900 3.000
DGD HA91 C9A CAA 109.470 3.000
DGD HA92 C9A CAA 109.470 3.000
DGD C9A CAA HAT1 109.470 3.000
DGD C9A CAA HAT2 109.470 3.000
DGD C9A CAA CBA 111.000 3.000
DGD HAT1 CAA HAT2 107.900 3.000
DGD HAT1 CAA CBA 109.470 3.000
DGD HAT2 CAA CBA 109.470 3.000
DGD CAA CBA HAE1 109.470 3.000
DGD CAA CBA HAE2 109.470 3.000
DGD CAA CBA CCA 111.000 3.000
DGD HAE1 CBA HAE2 107.900 3.000
DGD HAE1 CBA CCA 109.470 3.000
DGD HAE2 CBA CCA 109.470 3.000
DGD CBA CCA HAW1 109.470 3.000
DGD CBA CCA HAW2 109.470 3.000
DGD CBA CCA CDA 111.000 3.000
DGD HAW1 CCA HAW2 107.900 3.000
DGD HAW1 CCA CDA 109.470 3.000
DGD HAW2 CCA CDA 109.470 3.000
DGD CCA CDA HAH1 109.470 3.000
DGD CCA CDA HAH2 109.470 3.000
DGD CCA CDA CEA 111.000 3.000
DGD HAH1 CDA HAH2 107.900 3.000
DGD HAH1 CDA CEA 109.470 3.000
DGD HAH2 CDA CEA 109.470 3.000
DGD CDA CEA HAF1 109.470 3.000
DGD CDA CEA HAF2 109.470 3.000
DGD CDA CEA CFA 111.000 3.000
DGD HAF1 CEA HAF2 107.900 3.000
DGD HAF1 CEA CFA 109.470 3.000
DGD HAF2 CEA CFA 109.470 3.000
DGD CEA CFA HAN1 109.470 3.000
DGD CEA CFA HAN2 109.470 3.000
DGD CEA CFA CGA 111.000 3.000
DGD HAN1 CFA HAN2 107.900 3.000
DGD HAN1 CFA CGA 109.470 3.000
DGD HAN2 CFA CGA 109.470 3.000
DGD CFA CGA HAS1 109.470 3.000
DGD CFA CGA HAS2 109.470 3.000
DGD CFA CGA CHA 111.000 3.000
DGD HAS1 CGA HAS2 107.900 3.000
DGD HAS1 CGA CHA 109.470 3.000
DGD HAS2 CGA CHA 109.470 3.000
DGD CGA CHA HAV1 109.470 3.000
DGD CGA CHA HAV2 109.470 3.000
DGD CGA CHA CIA 111.000 3.000
DGD HAV1 CHA HAV2 107.900 3.000
DGD HAV1 CHA CIA 109.470 3.000
DGD HAV2 CHA CIA 109.470 3.000
DGD CHA CIA HAG3 109.470 3.000
DGD CHA CIA HAG2 109.470 3.000
DGD CHA CIA HAG1 109.470 3.000
DGD HAG3 CIA HAG2 109.470 3.000
DGD HAG3 CIA HAG1 109.470 3.000
DGD HAG2 CIA HAG1 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
DGD var_1 O1B C1B C2B C3B 0.022 20.000 3
DGD var_2 C1B C2B C3B C4B 179.976 20.000 3
DGD var_3 C2B C3B C4B C5B 179.991 20.000 3
DGD var_4 C3B C4B C5B C6B -179.970 20.000 3
DGD var_5 C4B C5B C6B C7B 180.000 20.000 3
DGD var_6 C5B C6B C7B C8B 179.961 20.000 3
DGD var_7 C6B C7B C8B C9B 180.000 20.000 3
DGD var_8 C7B C8B C9B CAB -179.961 20.000 3
DGD var_9 C8B C9B CAB CBB 180.000 20.000 3
DGD var_10 C9B CAB CBB CCB 179.931 20.000 3
DGD var_11 CAB CBB CCB CDB 180.000 20.000 3
DGD var_12 CBB CCB CDB CEB -179.931 20.000 3
DGD var_13 CCB CDB CEB CFB 180.000 20.000 3
DGD var_14 CDB CEB CFB CGB 179.961 20.000 3
DGD var_15 CEB CFB CGB CHB 180.000 20.000 3
DGD var_16 CFB CGB CHB CIB -179.961 20.000 3
DGD var_17 CGB CHB CIB HBG1 179.992 20.000 3
DGD var_18 O1B C1B O2G C2G -0.055 20.000 1
DGD var_19 C1B O2G C2G C1G -149.370 20.000 1
DGD var_20 O2G C2G C3G O3G 63.251 20.000 3
DGD var_21 C2G C3G O3G C1D -179.948 20.000 1
DGD var_22 C3G O3G C1D O6D -59.931 20.000 1
DGD var_23 O3G C1D C2D C3D 180.000 20.000 3
DGD var_24 O3G C1D O6D C5D 180.000 20.000 1
DGD var_25 C1D O6D C5D C4D 60.000 20.000 1
DGD var_26 O6D C5D C6D O5D 59.991 20.000 3
DGD var_27 C5D C6D O5D C1E 179.961 20.000 1
DGD var_28 C6D O5D C1E O6E 59.874 20.000 1
DGD var_29 O5D C1E C2E C3E -60.000 20.000 3
DGD var_30 O5D C1E O6E C5E 60.000 20.000 1
DGD var_31 C1E O6E C5E C4E 60.000 20.000 1
DGD var_32 O6E C5E C6E O5E 59.966 20.000 3
DGD var_33 C5E C6E O5E HO5E 179.988 20.000 1
DGD var_34 O6E C5E C4E C3E -60.000 20.000 3
DGD var_35 C5E C4E O4E HO4E -179.976 20.000 1
DGD var_36 C5E C4E C3E C2E 60.000 20.000 3
DGD var_37 C4E C3E O3E HO3E -179.957 20.000 1
DGD var_38 C4E C3E C2E O2E 180.000 20.000 3
DGD var_39 C3E C2E O2E HO2E 179.972 20.000 1
DGD var_40 O6D C5D C4D C3D -60.000 20.000 3
DGD var_41 C5D C4D O4D HO4D -179.978 20.000 1
DGD var_42 C5D C4D C3D C2D 60.000 20.000 3
DGD var_43 C4D C3D O3D HO3D 179.990 20.000 1
DGD var_44 C4D C3D C2D O2D 180.000 20.000 3
DGD var_45 C3D C2D O2D HO2D 180.000 20.000 1
DGD var_46 O2G C2G C1G O1G -61.659 20.000 3
DGD var_47 C2G C1G O1G C1A -179.983 20.000 1
DGD var_48 C1G O1G C1A C2A -179.976 20.000 1
DGD var_49 O1G C1A C2A C3A 179.996 20.000 3
DGD var_50 C1A C2A C3A C4A -179.989 20.000 3
DGD var_51 C2A C3A C4A C5A 179.984 20.000 3
DGD var_52 C3A C4A C5A C6A 179.968 20.000 3
DGD var_53 C4A C5A C6A C7A -179.967 20.000 3
DGD var_54 C5A C6A C7A C8A -179.951 20.000 3
DGD var_55 C6A C7A C8A C9A 180.000 20.000 3
DGD var_56 C7A C8A C9A CAA 179.999 20.000 3
DGD var_57 C8A C9A CAA CBA 179.999 20.000 3
DGD var_58 C9A CAA CBA CCA -179.984 20.000 3
DGD var_59 CAA CBA CCA CDA 180.000 20.000 3
DGD var_60 CBA CCA CDA CEA 179.952 20.000 3
DGD var_61 CCA CDA CEA CFA 179.984 20.000 3
DGD var_62 CDA CEA CFA CGA -179.983 20.000 3
DGD var_63 CEA CFA CGA CHA -179.984 20.000 3
DGD var_64 CFA CGA CHA CIA 180.000 20.000 3
DGD var_65 CGA CHA CIA HAG1 179.943 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
DGD chir_01 C2G C1G O2G C3G negativ
DGD chir_02 C1D O3G C2D O6D negativ
DGD chir_03 C2D C1D O2D C3D positiv
DGD chir_04 C3D C2D O3D C4D negativ
DGD chir_05 C4D C3D O4D C5D negativ
DGD chir_06 C5D C4D C6D O6D negativ
DGD chir_07 C1E O5D C2E O6E positiv
DGD chir_08 C2E C1E O2E C3E positiv
DGD chir_09 C3E C2E O3E C4E negativ
DGD chir_10 C4E C3E O4E C5E negativ
DGD chir_11 C5E C4E O6E C6E 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
DGD plan-1 C1A 0.020
DGD plan-1 C2A 0.020
DGD plan-1 O1A 0.020
DGD plan-1 O1G 0.020
DGD plan-2 C1B 0.020
DGD plan-2 C2B 0.020
DGD plan-2 O1B 0.020
DGD plan-2 O2G 0.020
# ------------------------------------------------------
|
