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
|
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
2DP 2DP '3-[[3-METHYLPHOSPHONO-GLYCEROLYL]PHO' non-polymer 156 60 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2DP
#
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
2DP O10 O OP -0.500 0.000 0.000 0.000
2DP P2 P P 0.000 -0.399 0.102 -1.425
2DP O9 O OP -0.500 -0.008 1.431 -1.953
2DP O11 O O2 0.000 0.340 -1.051 -2.271
2DP CM C CH3 0.000 1.744 -0.839 -2.121
2DP HM3 H H 0.000 1.999 0.120 -2.492
2DP HM2 H H 0.000 2.004 -0.902 -1.096
2DP HM1 H H 0.000 2.274 -1.578 -2.665
2DP O8 O O2 0.000 -1.994 -0.077 -1.549
2DP C6 C CH2 0.000 -2.589 0.970 -0.780
2DP H61 H H 0.000 -2.274 1.937 -1.178
2DP H62 H H 0.000 -2.268 0.884 0.260
2DP C5 C CH1 0.000 -4.113 0.857 -0.857
2DP H5 H H 0.000 -4.428 -0.117 -0.456
2DP O7 O OH1 0.000 -4.531 0.970 -2.219
2DP HO7 H H 0.000 -4.252 1.826 -2.571
2DP C4 C CH2 0.000 -4.750 1.977 -0.034
2DP H41 H H 0.000 -4.435 2.944 -0.431
2DP H42 H H 0.000 -4.429 1.891 1.007
2DP O6 O O2 0.000 -6.173 1.871 -0.106
2DP P1 P P 0.000 -6.774 3.075 0.778
2DP O4 O OP -0.500 -6.306 2.940 2.179
2DP O5 O OP -0.500 -6.314 4.372 0.226
2DP O3 O O2 0.000 -8.382 3.016 0.740
2DP C3 C CH2 0.000 -8.854 4.104 1.539
2DP H31 H H 0.000 -8.489 5.045 1.123
2DP H32 H H 0.000 -8.484 3.991 2.560
2DP C2 C CH1 0.000 -10.384 4.106 1.546
2DP H2 H H 0.000 -10.747 4.942 2.160
2DP O2 O O2 0.000 -10.858 2.873 2.091
2DP C41 C CH2 0.000 -10.989 3.068 3.501
2DP H411 H H 0.000 -11.698 3.877 3.691
2DP H412 H H 0.000 -10.017 3.331 3.923
2DP C42 C CH2 0.000 -11.498 1.779 4.149
2DP H421 H H 0.000 -10.789 0.971 3.957
2DP H422 H H 0.000 -12.469 1.518 3.725
2DP C43 C CH1 0.000 -11.637 1.989 5.658
2DP H43 H H 0.000 -10.659 2.252 6.084
2DP C45 C CH2 0.000 -12.145 0.699 6.307
2DP H451 H H 0.000 -11.436 -0.109 6.114
2DP H452 H H 0.000 -13.117 0.437 5.883
2DP C46 C CH2 0.000 -12.285 0.908 7.816
2DP H461 H H 0.000 -12.994 1.717 8.007
2DP H462 H H 0.000 -11.313 1.170 8.238
2DP C47 C CH2 0.000 -12.794 -0.381 8.464
2DP H471 H H 0.000 -12.084 -1.189 8.272
2DP H472 H H 0.000 -13.765 -0.643 8.040
2DP C48 C CH1 0.000 -12.934 -0.172 9.973
2DP H48 H H 0.000 -13.648 0.641 10.166
2DP C50 C CH2 0.000 -13.442 -1.461 10.622
2DP H501 H H 0.000 -12.732 -2.268 10.430
2DP H502 H H 0.000 -14.413 -1.723 10.198
2DP C51 C CH2 0.000 -13.582 -1.251 12.131
2DP H511 H H 0.000 -14.291 -0.443 12.321
2DP H512 H H 0.000 -12.610 -0.988 12.554
2DP C52 C CH2 0.000 -14.090 -2.540 12.780
2DP H521 H H 0.000 -13.380 -3.347 12.587
2DP H522 H H 0.000 -15.061 -2.802 12.355
2DP C53 C CH1 0.000 -14.230 -2.332 14.289
2DP H53 H H 0.000 -13.252 -2.069 14.715
2DP C55 C CH2 0.000 -14.739 -3.621 14.937
2DP H551 H H 0.000 -14.030 -4.429 14.745
2DP H552 H H 0.000 -15.710 -3.883 14.513
2DP C56 C CH2 0.000 -14.878 -3.412 16.446
2DP H561 H H 0.000 -15.587 -2.603 16.637
2DP H562 H H 0.000 -13.906 -3.149 16.869
2DP C57 C CH2 0.000 -15.387 -4.701 17.095
2DP H571 H H 0.000 -14.678 -5.509 16.902
2DP H572 H H 0.000 -16.358 -4.962 16.671
2DP C58 C CH1 0.000 -15.526 -4.492 18.604
2DP H58 H H 0.000 -16.240 -3.679 18.797
2DP C60 C CH3 0.000 -14.164 -4.125 19.197
2DP H603 H H 0.000 -13.811 -3.233 18.748
2DP H602 H H 0.000 -14.261 -3.979 20.242
2DP H601 H H 0.000 -13.475 -4.908 19.013
2DP C59 C CH3 0.000 -16.034 -5.781 19.252
2DP H593 H H 0.000 -16.978 -6.036 18.842
2DP H592 H H 0.000 -15.347 -6.566 19.068
2DP H591 H H 0.000 -16.132 -5.638 20.298
2DP C54 C CH3 0.000 -15.224 -1.201 14.557
2DP H543 H H 0.000 -15.322 -1.056 15.602
2DP H542 H H 0.000 -14.873 -0.308 14.108
2DP H541 H H 0.000 -16.168 -1.454 14.147
2DP C49 C CH3 0.000 -11.571 0.195 10.566
2DP H493 H H 0.000 -11.218 1.088 10.118
2DP H492 H H 0.000 -11.667 0.340 11.612
2DP H491 H H 0.000 -10.882 -0.588 10.381
2DP C44 C CH3 0.000 -12.631 3.120 5.926
2DP H443 H H 0.000 -12.729 3.265 6.971
2DP H442 H H 0.000 -12.281 4.013 5.478
2DP H441 H H 0.000 -13.575 2.867 5.516
2DP C1 C CH2 0.000 -10.900 4.262 0.114
2DP H11 H H 0.000 -10.537 5.204 -0.302
2DP H12 H H 0.000 -11.992 4.264 0.120
2DP O1 O O2 0.000 -10.428 3.175 -0.683
2DP C11 C CH2 0.000 -10.941 3.378 -2.002
2DP H111 H H 0.000 -10.578 4.331 -2.390
2DP H112 H H 0.000 -12.033 3.391 -1.969
2DP C12 C CH2 0.000 -10.471 2.242 -2.911
2DP H121 H H 0.000 -10.834 1.289 -2.521
2DP H122 H H 0.000 -9.379 2.229 -2.943
2DP C13 C CH1 0.000 -11.021 2.458 -4.323
2DP H13 H H 0.000 -12.119 2.471 -4.290
2DP C14 C CH3 0.000 -10.511 3.794 -4.870
2DP H143 H H 0.000 -10.890 3.946 -5.847
2DP H142 H H 0.000 -10.836 4.582 -4.240
2DP H141 H H 0.000 -9.452 3.784 -4.901
2DP C15 C CH2 0.000 -10.550 1.323 -5.234
2DP H151 H H 0.000 -10.913 0.370 -4.843
2DP H152 H H 0.000 -9.459 1.310 -5.264
2DP C16 C CH2 0.000 -11.099 1.540 -6.645
2DP H161 H H 0.000 -10.736 2.493 -7.033
2DP H162 H H 0.000 -12.190 1.553 -6.612
2DP C17 C CH2 0.000 -10.628 0.404 -7.556
2DP H171 H H 0.000 -10.991 -0.549 -7.165
2DP H172 H H 0.000 -9.537 0.391 -7.587
2DP C18 C CH1 0.000 -11.178 0.620 -8.967
2DP H18 H H 0.000 -12.277 0.633 -8.935
2DP C19 C CH3 0.000 -10.668 1.955 -9.513
2DP H193 H H 0.000 -11.047 2.106 -10.491
2DP H192 H H 0.000 -10.994 2.743 -8.884
2DP H191 H H 0.000 -9.609 1.944 -9.544
2DP C20 C CH2 0.000 -10.708 -0.514 -9.877
2DP H201 H H 0.000 -11.071 -1.467 -9.486
2DP H202 H H 0.000 -9.617 -0.527 -9.908
2DP C21 C CH2 0.000 -11.258 -0.298 -11.289
2DP H211 H H 0.000 -10.895 0.656 -11.677
2DP H212 H H 0.000 -12.349 -0.285 -11.255
2DP C22 C CH2 0.000 -10.787 -1.434 -12.200
2DP H221 H H 0.000 -11.150 -2.387 -11.809
2DP H222 H H 0.000 -9.696 -1.446 -12.230
2DP C23 C CH1 0.000 -11.336 -1.217 -13.611
2DP H23 H H 0.000 -10.970 -0.257 -14.003
2DP C24 C CH3 0.000 -12.865 -1.199 -13.566
2DP H243 H H 0.000 -13.192 -0.413 -12.934
2DP H242 H H 0.000 -13.247 -1.048 -14.542
2DP H241 H H 0.000 -13.220 -2.124 -13.188
2DP C25 C CH2 0.000 -10.866 -2.352 -14.522
2DP H251 H H 0.000 -11.228 -3.306 -14.131
2DP H252 H H 0.000 -9.774 -2.365 -14.553
2DP C26 C CH2 0.000 -11.415 -2.136 -15.933
2DP H261 H H 0.000 -11.053 -1.182 -16.322
2DP H262 H H 0.000 -12.507 -2.122 -15.900
2DP C27 C CH2 0.000 -10.945 -3.272 -16.843
2DP H271 H H 0.000 -11.308 -4.225 -16.452
2DP H272 H H 0.000 -9.853 -3.284 -16.874
2DP C28 C CH1 0.000 -11.495 -3.055 -18.255
2DP H28 H H 0.000 -11.129 -2.096 -18.647
2DP C30 C CH3 0.000 -13.024 -3.037 -18.210
2DP H303 H H 0.000 -13.351 -2.251 -17.580
2DP H302 H H 0.000 -13.405 -2.887 -19.187
2DP H301 H H 0.000 -13.378 -3.961 -17.832
2DP C29 C CH3 0.000 -11.024 -4.191 -19.166
2DP H293 H H 0.000 -9.965 -4.204 -19.198
2DP H292 H H 0.000 -11.376 -5.116 -18.789
2DP H291 H H 0.000 -11.404 -4.042 -20.143
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
2DP O10 n/a P2 START
2DP P2 O10 O8 .
2DP O9 P2 . .
2DP O11 P2 CM .
2DP CM O11 HM1 .
2DP HM3 CM . .
2DP HM2 CM . .
2DP HM1 CM . .
2DP O8 P2 C6 .
2DP C6 O8 C5 .
2DP H61 C6 . .
2DP H62 C6 . .
2DP C5 C6 C4 .
2DP H5 C5 . .
2DP O7 C5 HO7 .
2DP HO7 O7 . .
2DP C4 C5 O6 .
2DP H41 C4 . .
2DP H42 C4 . .
2DP O6 C4 P1 .
2DP P1 O6 O3 .
2DP O4 P1 . .
2DP O5 P1 . .
2DP O3 P1 C3 .
2DP C3 O3 C2 .
2DP H31 C3 . .
2DP H32 C3 . .
2DP C2 C3 C1 .
2DP H2 C2 . .
2DP O2 C2 C41 .
2DP C41 O2 C42 .
2DP H411 C41 . .
2DP H412 C41 . .
2DP C42 C41 C43 .
2DP H421 C42 . .
2DP H422 C42 . .
2DP C43 C42 C44 .
2DP H43 C43 . .
2DP C45 C43 C46 .
2DP H451 C45 . .
2DP H452 C45 . .
2DP C46 C45 C47 .
2DP H461 C46 . .
2DP H462 C46 . .
2DP C47 C46 C48 .
2DP H471 C47 . .
2DP H472 C47 . .
2DP C48 C47 C49 .
2DP H48 C48 . .
2DP C50 C48 C51 .
2DP H501 C50 . .
2DP H502 C50 . .
2DP C51 C50 C52 .
2DP H511 C51 . .
2DP H512 C51 . .
2DP C52 C51 C53 .
2DP H521 C52 . .
2DP H522 C52 . .
2DP C53 C52 C54 .
2DP H53 C53 . .
2DP C55 C53 C56 .
2DP H551 C55 . .
2DP H552 C55 . .
2DP C56 C55 C57 .
2DP H561 C56 . .
2DP H562 C56 . .
2DP C57 C56 C58 .
2DP H571 C57 . .
2DP H572 C57 . .
2DP C58 C57 C59 .
2DP H58 C58 . .
2DP C60 C58 H601 .
2DP H603 C60 . .
2DP H602 C60 . .
2DP H601 C60 . .
2DP C59 C58 H591 .
2DP H593 C59 . .
2DP H592 C59 . .
2DP H591 C59 . .
2DP C54 C53 H541 .
2DP H543 C54 . .
2DP H542 C54 . .
2DP H541 C54 . .
2DP C49 C48 H491 .
2DP H493 C49 . .
2DP H492 C49 . .
2DP H491 C49 . .
2DP C44 C43 H441 .
2DP H443 C44 . .
2DP H442 C44 . .
2DP H441 C44 . .
2DP C1 C2 O1 .
2DP H11 C1 . .
2DP H12 C1 . .
2DP O1 C1 C11 .
2DP C11 O1 C12 .
2DP H111 C11 . .
2DP H112 C11 . .
2DP C12 C11 C13 .
2DP H121 C12 . .
2DP H122 C12 . .
2DP C13 C12 C15 .
2DP H13 C13 . .
2DP C14 C13 H141 .
2DP H143 C14 . .
2DP H142 C14 . .
2DP H141 C14 . .
2DP C15 C13 C16 .
2DP H151 C15 . .
2DP H152 C15 . .
2DP C16 C15 C17 .
2DP H161 C16 . .
2DP H162 C16 . .
2DP C17 C16 C18 .
2DP H171 C17 . .
2DP H172 C17 . .
2DP C18 C17 C20 .
2DP H18 C18 . .
2DP C19 C18 H191 .
2DP H193 C19 . .
2DP H192 C19 . .
2DP H191 C19 . .
2DP C20 C18 C21 .
2DP H201 C20 . .
2DP H202 C20 . .
2DP C21 C20 C22 .
2DP H211 C21 . .
2DP H212 C21 . .
2DP C22 C21 C23 .
2DP H221 C22 . .
2DP H222 C22 . .
2DP C23 C22 C25 .
2DP H23 C23 . .
2DP C24 C23 H241 .
2DP H243 C24 . .
2DP H242 C24 . .
2DP H241 C24 . .
2DP C25 C23 C26 .
2DP H251 C25 . .
2DP H252 C25 . .
2DP C26 C25 C27 .
2DP H261 C26 . .
2DP H262 C26 . .
2DP C27 C26 C28 .
2DP H271 C27 . .
2DP H272 C27 . .
2DP C28 C27 C29 .
2DP H28 C28 . .
2DP C30 C28 H301 .
2DP H303 C30 . .
2DP H302 C30 . .
2DP H301 C30 . .
2DP C29 C28 H291 .
2DP H293 C29 . .
2DP H292 C29 . .
2DP H291 C29 . END
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
2DP C1 C2 single 1.524 0.020
2DP O1 C1 single 1.426 0.020
2DP H11 C1 single 1.092 0.020
2DP H12 C1 single 1.092 0.020
2DP C2 C3 single 1.524 0.020
2DP O2 C2 single 1.426 0.020
2DP H2 C2 single 1.099 0.020
2DP C3 O3 single 1.426 0.020
2DP H31 C3 single 1.092 0.020
2DP H32 C3 single 1.092 0.020
2DP C4 C5 single 1.524 0.020
2DP O6 C4 single 1.426 0.020
2DP H41 C4 single 1.092 0.020
2DP H42 C4 single 1.092 0.020
2DP C5 C6 single 1.524 0.020
2DP O7 C5 single 1.432 0.020
2DP H5 C5 single 1.099 0.020
2DP C6 O8 single 1.426 0.020
2DP H61 C6 single 1.092 0.020
2DP H62 C6 single 1.092 0.020
2DP C12 C11 single 1.524 0.020
2DP C11 O1 single 1.426 0.020
2DP H111 C11 single 1.092 0.020
2DP H112 C11 single 1.092 0.020
2DP C13 C12 single 1.524 0.020
2DP H121 C12 single 1.092 0.020
2DP H122 C12 single 1.092 0.020
2DP C14 C13 single 1.524 0.020
2DP C15 C13 single 1.524 0.020
2DP H13 C13 single 1.099 0.020
2DP H141 C14 single 1.059 0.020
2DP H142 C14 single 1.059 0.020
2DP H143 C14 single 1.059 0.020
2DP C16 C15 single 1.524 0.020
2DP H151 C15 single 1.092 0.020
2DP H152 C15 single 1.092 0.020
2DP C17 C16 single 1.524 0.020
2DP H161 C16 single 1.092 0.020
2DP H162 C16 single 1.092 0.020
2DP C18 C17 single 1.524 0.020
2DP H171 C17 single 1.092 0.020
2DP H172 C17 single 1.092 0.020
2DP C19 C18 single 1.524 0.020
2DP C20 C18 single 1.524 0.020
2DP H18 C18 single 1.099 0.020
2DP H191 C19 single 1.059 0.020
2DP H192 C19 single 1.059 0.020
2DP H193 C19 single 1.059 0.020
2DP C21 C20 single 1.524 0.020
2DP H201 C20 single 1.092 0.020
2DP H202 C20 single 1.092 0.020
2DP C22 C21 single 1.524 0.020
2DP H211 C21 single 1.092 0.020
2DP H212 C21 single 1.092 0.020
2DP C23 C22 single 1.524 0.020
2DP H221 C22 single 1.092 0.020
2DP H222 C22 single 1.092 0.020
2DP C24 C23 single 1.524 0.020
2DP C25 C23 single 1.524 0.020
2DP H23 C23 single 1.099 0.020
2DP H241 C24 single 1.059 0.020
2DP H242 C24 single 1.059 0.020
2DP H243 C24 single 1.059 0.020
2DP C26 C25 single 1.524 0.020
2DP H251 C25 single 1.092 0.020
2DP H252 C25 single 1.092 0.020
2DP C27 C26 single 1.524 0.020
2DP H261 C26 single 1.092 0.020
2DP H262 C26 single 1.092 0.020
2DP C28 C27 single 1.524 0.020
2DP H271 C27 single 1.092 0.020
2DP H272 C27 single 1.092 0.020
2DP C29 C28 single 1.524 0.020
2DP C30 C28 single 1.524 0.020
2DP H28 C28 single 1.099 0.020
2DP H291 C29 single 1.059 0.020
2DP H292 C29 single 1.059 0.020
2DP H293 C29 single 1.059 0.020
2DP H301 C30 single 1.059 0.020
2DP H302 C30 single 1.059 0.020
2DP H303 C30 single 1.059 0.020
2DP C42 C41 single 1.524 0.020
2DP C41 O2 single 1.426 0.020
2DP H411 C41 single 1.092 0.020
2DP H412 C41 single 1.092 0.020
2DP C43 C42 single 1.524 0.020
2DP H421 C42 single 1.092 0.020
2DP H422 C42 single 1.092 0.020
2DP C44 C43 single 1.524 0.020
2DP C45 C43 single 1.524 0.020
2DP H43 C43 single 1.099 0.020
2DP H441 C44 single 1.059 0.020
2DP H442 C44 single 1.059 0.020
2DP H443 C44 single 1.059 0.020
2DP C46 C45 single 1.524 0.020
2DP H451 C45 single 1.092 0.020
2DP H452 C45 single 1.092 0.020
2DP C47 C46 single 1.524 0.020
2DP H461 C46 single 1.092 0.020
2DP H462 C46 single 1.092 0.020
2DP C48 C47 single 1.524 0.020
2DP H471 C47 single 1.092 0.020
2DP H472 C47 single 1.092 0.020
2DP C49 C48 single 1.524 0.020
2DP C50 C48 single 1.524 0.020
2DP H48 C48 single 1.099 0.020
2DP H491 C49 single 1.059 0.020
2DP H492 C49 single 1.059 0.020
2DP H493 C49 single 1.059 0.020
2DP C51 C50 single 1.524 0.020
2DP H501 C50 single 1.092 0.020
2DP H502 C50 single 1.092 0.020
2DP C52 C51 single 1.524 0.020
2DP H511 C51 single 1.092 0.020
2DP H512 C51 single 1.092 0.020
2DP C53 C52 single 1.524 0.020
2DP H521 C52 single 1.092 0.020
2DP H522 C52 single 1.092 0.020
2DP C54 C53 single 1.524 0.020
2DP C55 C53 single 1.524 0.020
2DP H53 C53 single 1.099 0.020
2DP H541 C54 single 1.059 0.020
2DP H542 C54 single 1.059 0.020
2DP H543 C54 single 1.059 0.020
2DP C56 C55 single 1.524 0.020
2DP H551 C55 single 1.092 0.020
2DP H552 C55 single 1.092 0.020
2DP C57 C56 single 1.524 0.020
2DP H561 C56 single 1.092 0.020
2DP H562 C56 single 1.092 0.020
2DP C58 C57 single 1.524 0.020
2DP H571 C57 single 1.092 0.020
2DP H572 C57 single 1.092 0.020
2DP C59 C58 single 1.524 0.020
2DP C60 C58 single 1.524 0.020
2DP H58 C58 single 1.099 0.020
2DP H591 C59 single 1.059 0.020
2DP H592 C59 single 1.059 0.020
2DP H593 C59 single 1.059 0.020
2DP H601 C60 single 1.059 0.020
2DP H602 C60 single 1.059 0.020
2DP H603 C60 single 1.059 0.020
2DP O3 P1 single 1.610 0.020
2DP O4 P1 deloc 1.510 0.020
2DP O5 P1 deloc 1.510 0.020
2DP P1 O6 single 1.610 0.020
2DP HO7 O7 single 0.967 0.020
2DP O8 P2 single 1.610 0.020
2DP O9 P2 deloc 1.510 0.020
2DP P2 O10 deloc 1.510 0.020
2DP O11 P2 single 1.610 0.020
2DP CM O11 single 1.426 0.020
2DP HM1 CM single 1.059 0.020
2DP HM2 CM single 1.059 0.020
2DP HM3 CM single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
2DP O10 P2 O9 119.900 3.000
2DP O10 P2 O11 108.200 3.000
2DP O10 P2 O8 108.200 3.000
2DP O9 P2 O11 108.200 3.000
2DP O9 P2 O8 108.200 3.000
2DP O11 P2 O8 102.600 3.000
2DP P2 O11 CM 120.000 3.000
2DP O11 CM HM3 109.470 3.000
2DP O11 CM HM2 109.470 3.000
2DP O11 CM HM1 109.470 3.000
2DP HM3 CM HM2 109.470 3.000
2DP HM3 CM HM1 109.470 3.000
2DP HM2 CM HM1 109.470 3.000
2DP P2 O8 C6 120.500 3.000
2DP O8 C6 H61 109.470 3.000
2DP O8 C6 H62 109.470 3.000
2DP O8 C6 C5 109.470 3.000
2DP H61 C6 H62 107.900 3.000
2DP H61 C6 C5 109.470 3.000
2DP H62 C6 C5 109.470 3.000
2DP C6 C5 H5 108.340 3.000
2DP C6 C5 O7 109.470 3.000
2DP C6 C5 C4 109.470 3.000
2DP H5 C5 O7 109.470 3.000
2DP H5 C5 C4 108.340 3.000
2DP O7 C5 C4 109.470 3.000
2DP C5 O7 HO7 109.470 3.000
2DP C5 C4 H41 109.470 3.000
2DP C5 C4 H42 109.470 3.000
2DP C5 C4 O6 109.470 3.000
2DP H41 C4 H42 107.900 3.000
2DP H41 C4 O6 109.470 3.000
2DP H42 C4 O6 109.470 3.000
2DP C4 O6 P1 120.500 3.000
2DP O6 P1 O4 108.200 3.000
2DP O6 P1 O5 108.200 3.000
2DP O6 P1 O3 102.600 3.000
2DP O4 P1 O5 119.900 3.000
2DP O4 P1 O3 108.200 3.000
2DP O5 P1 O3 108.200 3.000
2DP P1 O3 C3 120.500 3.000
2DP O3 C3 H31 109.470 3.000
2DP O3 C3 H32 109.470 3.000
2DP O3 C3 C2 109.470 3.000
2DP H31 C3 H32 107.900 3.000
2DP H31 C3 C2 109.470 3.000
2DP H32 C3 C2 109.470 3.000
2DP C3 C2 H2 108.340 3.000
2DP C3 C2 O2 109.470 3.000
2DP C3 C2 C1 109.470 3.000
2DP H2 C2 O2 109.470 3.000
2DP H2 C2 C1 108.340 3.000
2DP O2 C2 C1 109.470 3.000
2DP C2 O2 C41 111.800 3.000
2DP O2 C41 H411 109.470 3.000
2DP O2 C41 H412 109.470 3.000
2DP O2 C41 C42 109.470 3.000
2DP H411 C41 H412 107.900 3.000
2DP H411 C41 C42 109.470 3.000
2DP H412 C41 C42 109.470 3.000
2DP C41 C42 H421 109.470 3.000
2DP C41 C42 H422 109.470 3.000
2DP C41 C42 C43 111.000 3.000
2DP H421 C42 H422 107.900 3.000
2DP H421 C42 C43 109.470 3.000
2DP H422 C42 C43 109.470 3.000
2DP C42 C43 H43 108.340 3.000
2DP C42 C43 C45 109.470 3.000
2DP C42 C43 C44 111.000 3.000
2DP H43 C43 C45 108.340 3.000
2DP H43 C43 C44 108.340 3.000
2DP C45 C43 C44 111.000 3.000
2DP C43 C45 H451 109.470 3.000
2DP C43 C45 H452 109.470 3.000
2DP C43 C45 C46 111.000 3.000
2DP H451 C45 H452 107.900 3.000
2DP H451 C45 C46 109.470 3.000
2DP H452 C45 C46 109.470 3.000
2DP C45 C46 H461 109.470 3.000
2DP C45 C46 H462 109.470 3.000
2DP C45 C46 C47 111.000 3.000
2DP H461 C46 H462 107.900 3.000
2DP H461 C46 C47 109.470 3.000
2DP H462 C46 C47 109.470 3.000
2DP C46 C47 H471 109.470 3.000
2DP C46 C47 H472 109.470 3.000
2DP C46 C47 C48 111.000 3.000
2DP H471 C47 H472 107.900 3.000
2DP H471 C47 C48 109.470 3.000
2DP H472 C47 C48 109.470 3.000
2DP C47 C48 H48 108.340 3.000
2DP C47 C48 C50 109.470 3.000
2DP C47 C48 C49 111.000 3.000
2DP H48 C48 C50 108.340 3.000
2DP H48 C48 C49 108.340 3.000
2DP C50 C48 C49 111.000 3.000
2DP C48 C50 H501 109.470 3.000
2DP C48 C50 H502 109.470 3.000
2DP C48 C50 C51 111.000 3.000
2DP H501 C50 H502 107.900 3.000
2DP H501 C50 C51 109.470 3.000
2DP H502 C50 C51 109.470 3.000
2DP C50 C51 H511 109.470 3.000
2DP C50 C51 H512 109.470 3.000
2DP C50 C51 C52 111.000 3.000
2DP H511 C51 H512 107.900 3.000
2DP H511 C51 C52 109.470 3.000
2DP H512 C51 C52 109.470 3.000
2DP C51 C52 H521 109.470 3.000
2DP C51 C52 H522 109.470 3.000
2DP C51 C52 C53 111.000 3.000
2DP H521 C52 H522 107.900 3.000
2DP H521 C52 C53 109.470 3.000
2DP H522 C52 C53 109.470 3.000
2DP C52 C53 H53 108.340 3.000
2DP C52 C53 C55 109.470 3.000
2DP C52 C53 C54 111.000 3.000
2DP H53 C53 C55 108.340 3.000
2DP H53 C53 C54 108.340 3.000
2DP C55 C53 C54 111.000 3.000
2DP C53 C55 H551 109.470 3.000
2DP C53 C55 H552 109.470 3.000
2DP C53 C55 C56 111.000 3.000
2DP H551 C55 H552 107.900 3.000
2DP H551 C55 C56 109.470 3.000
2DP H552 C55 C56 109.470 3.000
2DP C55 C56 H561 109.470 3.000
2DP C55 C56 H562 109.470 3.000
2DP C55 C56 C57 111.000 3.000
2DP H561 C56 H562 107.900 3.000
2DP H561 C56 C57 109.470 3.000
2DP H562 C56 C57 109.470 3.000
2DP C56 C57 H571 109.470 3.000
2DP C56 C57 H572 109.470 3.000
2DP C56 C57 C58 111.000 3.000
2DP H571 C57 H572 107.900 3.000
2DP H571 C57 C58 109.470 3.000
2DP H572 C57 C58 109.470 3.000
2DP C57 C58 H58 108.340 3.000
2DP C57 C58 C60 111.000 3.000
2DP C57 C58 C59 111.000 3.000
2DP H58 C58 C60 108.340 3.000
2DP H58 C58 C59 108.340 3.000
2DP C60 C58 C59 111.000 3.000
2DP C58 C60 H603 109.470 3.000
2DP C58 C60 H602 109.470 3.000
2DP C58 C60 H601 109.470 3.000
2DP H603 C60 H602 109.470 3.000
2DP H603 C60 H601 109.470 3.000
2DP H602 C60 H601 109.470 3.000
2DP C58 C59 H593 109.470 3.000
2DP C58 C59 H592 109.470 3.000
2DP C58 C59 H591 109.470 3.000
2DP H593 C59 H592 109.470 3.000
2DP H593 C59 H591 109.470 3.000
2DP H592 C59 H591 109.470 3.000
2DP C53 C54 H543 109.470 3.000
2DP C53 C54 H542 109.470 3.000
2DP C53 C54 H541 109.470 3.000
2DP H543 C54 H542 109.470 3.000
2DP H543 C54 H541 109.470 3.000
2DP H542 C54 H541 109.470 3.000
2DP C48 C49 H493 109.470 3.000
2DP C48 C49 H492 109.470 3.000
2DP C48 C49 H491 109.470 3.000
2DP H493 C49 H492 109.470 3.000
2DP H493 C49 H491 109.470 3.000
2DP H492 C49 H491 109.470 3.000
2DP C43 C44 H443 109.470 3.000
2DP C43 C44 H442 109.470 3.000
2DP C43 C44 H441 109.470 3.000
2DP H443 C44 H442 109.470 3.000
2DP H443 C44 H441 109.470 3.000
2DP H442 C44 H441 109.470 3.000
2DP C2 C1 H11 109.470 3.000
2DP C2 C1 H12 109.470 3.000
2DP C2 C1 O1 109.470 3.000
2DP H11 C1 H12 107.900 3.000
2DP H11 C1 O1 109.470 3.000
2DP H12 C1 O1 109.470 3.000
2DP C1 O1 C11 111.800 3.000
2DP O1 C11 H111 109.470 3.000
2DP O1 C11 H112 109.470 3.000
2DP O1 C11 C12 109.470 3.000
2DP H111 C11 H112 107.900 3.000
2DP H111 C11 C12 109.470 3.000
2DP H112 C11 C12 109.470 3.000
2DP C11 C12 H121 109.470 3.000
2DP C11 C12 H122 109.470 3.000
2DP C11 C12 C13 111.000 3.000
2DP H121 C12 H122 107.900 3.000
2DP H121 C12 C13 109.470 3.000
2DP H122 C12 C13 109.470 3.000
2DP C12 C13 H13 108.340 3.000
2DP C12 C13 C14 111.000 3.000
2DP C12 C13 C15 109.470 3.000
2DP H13 C13 C14 108.340 3.000
2DP H13 C13 C15 108.340 3.000
2DP C14 C13 C15 111.000 3.000
2DP C13 C14 H143 109.470 3.000
2DP C13 C14 H142 109.470 3.000
2DP C13 C14 H141 109.470 3.000
2DP H143 C14 H142 109.470 3.000
2DP H143 C14 H141 109.470 3.000
2DP H142 C14 H141 109.470 3.000
2DP C13 C15 H151 109.470 3.000
2DP C13 C15 H152 109.470 3.000
2DP C13 C15 C16 111.000 3.000
2DP H151 C15 H152 107.900 3.000
2DP H151 C15 C16 109.470 3.000
2DP H152 C15 C16 109.470 3.000
2DP C15 C16 H161 109.470 3.000
2DP C15 C16 H162 109.470 3.000
2DP C15 C16 C17 111.000 3.000
2DP H161 C16 H162 107.900 3.000
2DP H161 C16 C17 109.470 3.000
2DP H162 C16 C17 109.470 3.000
2DP C16 C17 H171 109.470 3.000
2DP C16 C17 H172 109.470 3.000
2DP C16 C17 C18 111.000 3.000
2DP H171 C17 H172 107.900 3.000
2DP H171 C17 C18 109.470 3.000
2DP H172 C17 C18 109.470 3.000
2DP C17 C18 H18 108.340 3.000
2DP C17 C18 C19 111.000 3.000
2DP C17 C18 C20 109.470 3.000
2DP H18 C18 C19 108.340 3.000
2DP H18 C18 C20 108.340 3.000
2DP C19 C18 C20 111.000 3.000
2DP C18 C19 H193 109.470 3.000
2DP C18 C19 H192 109.470 3.000
2DP C18 C19 H191 109.470 3.000
2DP H193 C19 H192 109.470 3.000
2DP H193 C19 H191 109.470 3.000
2DP H192 C19 H191 109.470 3.000
2DP C18 C20 H201 109.470 3.000
2DP C18 C20 H202 109.470 3.000
2DP C18 C20 C21 111.000 3.000
2DP H201 C20 H202 107.900 3.000
2DP H201 C20 C21 109.470 3.000
2DP H202 C20 C21 109.470 3.000
2DP C20 C21 H211 109.470 3.000
2DP C20 C21 H212 109.470 3.000
2DP C20 C21 C22 111.000 3.000
2DP H211 C21 H212 107.900 3.000
2DP H211 C21 C22 109.470 3.000
2DP H212 C21 C22 109.470 3.000
2DP C21 C22 H221 109.470 3.000
2DP C21 C22 H222 109.470 3.000
2DP C21 C22 C23 111.000 3.000
2DP H221 C22 H222 107.900 3.000
2DP H221 C22 C23 109.470 3.000
2DP H222 C22 C23 109.470 3.000
2DP C22 C23 H23 108.340 3.000
2DP C22 C23 C24 111.000 3.000
2DP C22 C23 C25 109.470 3.000
2DP H23 C23 C24 108.340 3.000
2DP H23 C23 C25 108.340 3.000
2DP C24 C23 C25 111.000 3.000
2DP C23 C24 H243 109.470 3.000
2DP C23 C24 H242 109.470 3.000
2DP C23 C24 H241 109.470 3.000
2DP H243 C24 H242 109.470 3.000
2DP H243 C24 H241 109.470 3.000
2DP H242 C24 H241 109.470 3.000
2DP C23 C25 H251 109.470 3.000
2DP C23 C25 H252 109.470 3.000
2DP C23 C25 C26 111.000 3.000
2DP H251 C25 H252 107.900 3.000
2DP H251 C25 C26 109.470 3.000
2DP H252 C25 C26 109.470 3.000
2DP C25 C26 H261 109.470 3.000
2DP C25 C26 H262 109.470 3.000
2DP C25 C26 C27 111.000 3.000
2DP H261 C26 H262 107.900 3.000
2DP H261 C26 C27 109.470 3.000
2DP H262 C26 C27 109.470 3.000
2DP C26 C27 H271 109.470 3.000
2DP C26 C27 H272 109.470 3.000
2DP C26 C27 C28 111.000 3.000
2DP H271 C27 H272 107.900 3.000
2DP H271 C27 C28 109.470 3.000
2DP H272 C27 C28 109.470 3.000
2DP C27 C28 H28 108.340 3.000
2DP C27 C28 C30 111.000 3.000
2DP C27 C28 C29 111.000 3.000
2DP H28 C28 C30 108.340 3.000
2DP H28 C28 C29 108.340 3.000
2DP C30 C28 C29 111.000 3.000
2DP C28 C30 H303 109.470 3.000
2DP C28 C30 H302 109.470 3.000
2DP C28 C30 H301 109.470 3.000
2DP H303 C30 H302 109.470 3.000
2DP H303 C30 H301 109.470 3.000
2DP H302 C30 H301 109.470 3.000
2DP C28 C29 H293 109.470 3.000
2DP C28 C29 H292 109.470 3.000
2DP C28 C29 H291 109.470 3.000
2DP H293 C29 H292 109.470 3.000
2DP H293 C29 H291 109.470 3.000
2DP H292 C29 H291 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
2DP var_1 O10 P2 O11 CM -59.985 20.000 1
2DP var_2 P2 O11 CM HM1 -179.970 20.000 1
2DP var_3 O10 P2 O8 C6 60.014 20.000 1
2DP var_4 P2 O8 C6 C5 179.989 20.000 1
2DP var_5 O8 C6 C5 C4 179.979 20.000 3
2DP var_6 C6 C5 O7 HO7 -59.947 20.000 1
2DP var_7 C6 C5 C4 O6 179.997 20.000 3
2DP var_8 C5 C4 O6 P1 -179.964 20.000 1
2DP var_9 C4 O6 P1 O3 179.978 20.000 1
2DP var_10 O6 P1 O3 C3 179.965 20.000 1
2DP var_11 P1 O3 C3 C2 -179.988 20.000 1
2DP var_12 O3 C3 C2 C1 -59.953 20.000 3
2DP var_13 C3 C2 O2 C41 90.036 20.000 1
2DP var_14 C2 O2 C41 C42 179.926 20.000 1
2DP var_15 O2 C41 C42 C43 179.976 20.000 3
2DP var_16 C41 C42 C43 C44 60.044 20.000 3
2DP var_17 C42 C43 C45 C46 180.000 20.000 3
2DP var_18 C43 C45 C46 C47 179.979 20.000 3
2DP var_19 C45 C46 C47 C48 -179.966 20.000 3
2DP var_20 C46 C47 C48 C49 -60.002 20.000 3
2DP var_21 C47 C48 C50 C51 180.000 20.000 3
2DP var_22 C48 C50 C51 C52 180.000 20.000 3
2DP var_23 C50 C51 C52 C53 179.979 20.000 3
2DP var_24 C51 C52 C53 C54 59.989 20.000 3
2DP var_25 C52 C53 C55 C56 179.988 20.000 3
2DP var_26 C53 C55 C56 C57 180.000 20.000 3
2DP var_27 C55 C56 C57 C58 179.979 20.000 3
2DP var_28 C56 C57 C58 C59 180.000 20.000 3
2DP var_29 C57 C58 C60 H601 -60.099 20.000 3
2DP var_30 C57 C58 C59 H591 -179.946 20.000 3
2DP var_31 C52 C53 C54 H541 60.013 20.000 3
2DP var_32 C47 C48 C49 H491 -59.988 20.000 3
2DP var_33 C42 C43 C44 H441 59.961 20.000 3
2DP var_34 C3 C2 C1 O1 59.981 20.000 3
2DP var_35 C2 C1 O1 C11 -179.999 20.000 1
2DP var_36 C1 O1 C11 C12 -179.998 20.000 1
2DP var_37 O1 C11 C12 C13 179.969 20.000 3
2DP var_38 C11 C12 C13 C15 179.985 20.000 3
2DP var_39 C12 C13 C14 H141 59.973 20.000 3
2DP var_40 C12 C13 C15 C16 -179.965 20.000 3
2DP var_41 C13 C15 C16 C17 180.000 20.000 3
2DP var_42 C15 C16 C17 C18 179.965 20.000 3
2DP var_43 C16 C17 C18 C20 -179.997 20.000 3
2DP var_44 C17 C18 C19 H191 59.943 20.000 3
2DP var_45 C17 C18 C20 C21 180.000 20.000 3
2DP var_46 C18 C20 C21 C22 179.997 20.000 3
2DP var_47 C20 C21 C22 C23 -179.965 20.000 3
2DP var_48 C21 C22 C23 C25 180.000 20.000 3
2DP var_49 C22 C23 C24 H241 -60.058 20.000 3
2DP var_50 C22 C23 C25 C26 179.965 20.000 3
2DP var_51 C23 C25 C26 C27 -179.985 20.000 3
2DP var_52 C25 C26 C27 C28 180.000 20.000 3
2DP var_53 C26 C27 C28 C29 179.985 20.000 3
2DP var_54 C27 C28 C30 H301 -59.991 20.000 3
2DP var_55 C27 C28 C29 H291 -179.993 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
2DP chir_01 C2 C1 C3 O2 positiv
2DP chir_02 C5 C4 C6 O7 positiv
2DP chir_03 C13 C12 C14 C15 negativ
2DP chir_04 C18 C17 C19 C20 negativ
2DP chir_05 C23 C22 C24 C25 positiv
2DP chir_06 C28 C27 C29 C30 negativ
2DP chir_07 C43 C42 C44 C45 negativ
2DP chir_08 C48 C47 C49 C50 positiv
2DP chir_09 C53 C52 C54 C55 negativ
2DP chir_10 C58 C57 C59 C60 negativ
# ------------------------------------------------------
|
