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
|
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
HGP HGP '(1-HEXADECANOYL-2-TETRADECANOYL-GLYC' non-polymer 124 48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HGP
#
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
HGP O4 O OP -0.500 0.000 0.000 0.000
HGP P P P 0.000 1.074 -1.022 -0.023
HGP O1 O OP -0.500 2.267 -0.626 -0.811
HGP O5 O O2 0.000 0.642 -2.458 -0.632
HGP C4 C CH2 0.000 1.588 -3.511 -0.706
HGP H41 H H 0.000 1.947 -3.746 0.299
HGP H42 H H 0.000 2.429 -3.200 -1.329
HGP C5 C CH2 0.000 0.935 -4.739 -1.310
HGP H51 H H 0.000 0.601 -4.512 -2.325
HGP H52 H H 0.000 0.077 -5.033 -0.703
HGP N1 N NT 1.000 1.920 -5.849 -1.348
HGP C8 C CH3 0.000 3.125 -5.478 -2.223
HGP H83 H H 0.000 2.848 -4.741 -2.939
HGP H82 H H 0.000 3.912 -5.088 -1.620
HGP H81 H H 0.000 3.484 -6.336 -2.739
HGP C7 C CH3 0.000 1.284 -7.121 -1.927
HGP H73 H H 0.000 0.576 -7.524 -1.242
HGP H72 H H 0.000 0.785 -6.900 -2.841
HGP H71 H H 0.000 2.031 -7.854 -2.116
HGP C6 C CH3 0.000 2.433 -6.171 0.062
HGP H63 H H 0.000 3.488 -6.042 0.109
HGP H62 H H 0.000 1.979 -5.526 0.776
HGP H61 H H 0.000 2.202 -7.179 0.317
HGP O3P O O2 0.000 1.692 -1.404 1.421
HGP C1 C CH2 0.000 0.816 -1.942 2.407
HGP H11 H H 0.000 0.374 -2.867 2.030
HGP H12 H H 0.000 0.024 -1.220 2.617
HGP C2 C CH1 0.000 1.593 -2.232 3.685
HGP H2 H H 0.000 0.903 -2.639 4.437
HGP O2 O O2 -0.500 2.117 -0.932 4.170
HGP C31 C C 0.000 1.319 -0.006 4.435
HGP C32 C CH2 0.000 2.100 1.215 4.866
HGP H321 H H 0.000 2.356 1.775 3.964
HGP H322 H H 0.000 3.016 0.864 5.346
HGP C33 C CH2 0.000 1.334 2.123 5.830
HGP H331 H H 0.000 0.400 2.397 5.335
HGP H332 H H 0.000 1.943 3.017 5.978
HGP C34 C CH2 0.000 1.024 1.482 7.189
HGP H341 H H 0.000 1.981 1.223 7.646
HGP H342 H H 0.000 0.457 0.570 6.991
HGP C35 C CH2 0.000 0.230 2.381 8.138
HGP H351 H H 0.000 -0.708 2.657 7.652
HGP H352 H H 0.000 0.815 3.282 8.335
HGP C36 C CH2 0.000 -0.069 1.666 9.458
HGP H361 H H 0.000 0.878 1.366 9.912
HGP H362 H H 0.000 -0.666 0.777 9.244
HGP C37 C CH2 0.000 -0.833 2.575 10.422
HGP H371 H H 0.000 -1.781 2.854 9.957
HGP H372 H H 0.000 -0.238 3.473 10.597
HGP C38 C CH2 0.000 -1.104 1.872 11.755
HGP H381 H H 0.000 -0.146 1.613 12.211
HGP H382 H H 0.000 -1.670 0.960 11.558
HGP C39 C CH2 0.000 -1.897 2.772 12.705
HGP H391 H H 0.000 -2.824 3.046 12.198
HGP H392 H H 0.000 -1.300 3.670 12.880
HGP C40 C CH2 0.000 -2.223 2.105 14.045
HGP H401 H H 0.000 -1.279 1.779 14.486
HGP H402 H H 0.000 -2.845 1.233 13.833
HGP C42 C CH2 0.000 -2.952 3.029 15.023
HGP H421 H H 0.000 -3.912 3.311 14.584
HGP H422 H H 0.000 -2.345 3.924 15.173
HGP C43 C CH2 0.000 -3.187 2.338 16.368
HGP H431 H H 0.000 -2.218 2.075 16.796
HGP H432 H H 0.000 -3.766 1.429 16.193
HGP C44 C CH2 0.000 -3.943 3.247 17.336
HGP H441 H H 0.000 -4.893 3.529 16.875
HGP H442 H H 0.000 -3.344 4.143 17.508
HGP C9 C CH3 0.000 -4.209 2.552 18.661
HGP H93 H H 0.000 -4.790 1.682 18.495
HGP H92 H H 0.000 -3.288 2.279 19.109
HGP H91 H H 0.000 -4.734 3.207 19.307
HGP O31 O O -0.500 0.074 -0.060 4.330
HGP C3 C CH2 0.000 2.707 -3.241 3.443
HGP H31 H H 0.000 3.360 -2.835 2.667
HGP H32 H H 0.000 2.247 -4.164 3.083
HGP O3 O O2 -0.500 3.503 -3.526 4.662
HGP C11 C C 0.000 4.453 -4.339 4.604
HGP O11 O O -0.500 4.825 -4.968 3.589
HGP C12 C CH2 0.000 5.104 -4.463 5.962
HGP H121 H H 0.000 4.339 -4.778 6.675
HGP H122 H H 0.000 5.481 -3.479 6.247
HGP C13 C CH2 0.000 6.252 -5.471 5.965
HGP H131 H H 0.000 6.954 -5.144 5.195
HGP H132 H H 0.000 5.821 -6.433 5.678
HGP C14 C CH2 0.000 6.990 -5.617 7.302
HGP H141 H H 0.000 6.243 -5.871 8.058
HGP H142 H H 0.000 7.428 -4.645 7.538
HGP C15 C CH2 0.000 8.086 -6.684 7.288
HGP H151 H H 0.000 8.826 -6.413 6.532
HGP H152 H H 0.000 7.636 -7.643 7.027
HGP C16 C CH2 0.000 8.767 -6.793 8.655
HGP H161 H H 0.000 7.986 -6.984 9.394
HGP H162 H H 0.000 9.235 -5.829 8.863
HGP C17 C CH2 0.000 9.823 -7.901 8.726
HGP H171 H H 0.000 10.577 -7.651 7.977
HGP H172 H H 0.000 9.315 -8.823 8.436
HGP C18 C CH2 0.000 10.498 -8.095 10.088
HGP H181 H H 0.000 9.709 -8.298 10.815
HGP H182 H H 0.000 10.992 -7.155 10.342
HGP C19 C CH2 0.000 11.520 -9.233 10.112
HGP H191 H H 0.000 12.309 -9.005 9.392
HGP H192 H H 0.000 11.017 -10.157 9.818
HGP C20 C CH2 0.000 12.131 -9.403 11.504
HGP H201 H H 0.000 11.326 -9.594 12.216
HGP H202 H H 0.000 12.642 -8.476 11.774
HGP C21 C CH2 0.000 13.128 -10.564 11.533
HGP H211 H H 0.000 13.909 -10.371 10.795
HGP H212 H H 0.000 12.599 -11.483 11.270
HGP C22 C CH2 0.000 13.760 -10.717 12.918
HGP H221 H H 0.000 12.951 -10.910 13.627
HGP H222 H H 0.000 14.240 -9.768 13.165
HGP C23 C CH2 0.000 14.790 -11.849 12.997
HGP H231 H H 0.000 15.598 -11.605 12.304
HGP H232 H H 0.000 14.295 -12.766 12.670
HGP C24 C CH2 0.000 15.365 -12.050 14.403
HGP H241 H H 0.000 14.530 -12.273 15.070
HGP H242 H H 0.000 15.830 -11.109 14.705
HGP C25 C CH2 0.000 16.396 -13.178 14.478
HGP H251 H H 0.000 17.212 -12.919 13.800
HGP H252 H H 0.000 15.908 -14.089 14.126
HGP C26 C CH3 0.000 16.950 -13.407 15.876
HGP H263 H H 0.000 16.175 -13.750 16.512
HGP H262 H H 0.000 17.721 -14.132 15.838
HGP H261 H H 0.000 17.340 -12.498 16.255
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
HGP O4 n/a P START
HGP P O4 O3P .
HGP O1 P . .
HGP O5 P C4 .
HGP C4 O5 C5 .
HGP H41 C4 . .
HGP H42 C4 . .
HGP C5 C4 N1 .
HGP H51 C5 . .
HGP H52 C5 . .
HGP N1 C5 C6 .
HGP C8 N1 H81 .
HGP H83 C8 . .
HGP H82 C8 . .
HGP H81 C8 . .
HGP C7 N1 H71 .
HGP H73 C7 . .
HGP H72 C7 . .
HGP H71 C7 . .
HGP C6 N1 H61 .
HGP H63 C6 . .
HGP H62 C6 . .
HGP H61 C6 . .
HGP O3P P C1 .
HGP C1 O3P C2 .
HGP H11 C1 . .
HGP H12 C1 . .
HGP C2 C1 C3 .
HGP H2 C2 . .
HGP O2 C2 C31 .
HGP C31 O2 O31 .
HGP C32 C31 C33 .
HGP H321 C32 . .
HGP H322 C32 . .
HGP C33 C32 C34 .
HGP H331 C33 . .
HGP H332 C33 . .
HGP C34 C33 C35 .
HGP H341 C34 . .
HGP H342 C34 . .
HGP C35 C34 C36 .
HGP H351 C35 . .
HGP H352 C35 . .
HGP C36 C35 C37 .
HGP H361 C36 . .
HGP H362 C36 . .
HGP C37 C36 C38 .
HGP H371 C37 . .
HGP H372 C37 . .
HGP C38 C37 C39 .
HGP H381 C38 . .
HGP H382 C38 . .
HGP C39 C38 C40 .
HGP H391 C39 . .
HGP H392 C39 . .
HGP C40 C39 C42 .
HGP H401 C40 . .
HGP H402 C40 . .
HGP C42 C40 C43 .
HGP H421 C42 . .
HGP H422 C42 . .
HGP C43 C42 C44 .
HGP H431 C43 . .
HGP H432 C43 . .
HGP C44 C43 C9 .
HGP H441 C44 . .
HGP H442 C44 . .
HGP C9 C44 H91 .
HGP H93 C9 . .
HGP H92 C9 . .
HGP H91 C9 . .
HGP O31 C31 . .
HGP C3 C2 O3 .
HGP H31 C3 . .
HGP H32 C3 . .
HGP O3 C3 C11 .
HGP C11 O3 C12 .
HGP O11 C11 . .
HGP C12 C11 C13 .
HGP H121 C12 . .
HGP H122 C12 . .
HGP C13 C12 C14 .
HGP H131 C13 . .
HGP H132 C13 . .
HGP C14 C13 C15 .
HGP H141 C14 . .
HGP H142 C14 . .
HGP C15 C14 C16 .
HGP H151 C15 . .
HGP H152 C15 . .
HGP C16 C15 C17 .
HGP H161 C16 . .
HGP H162 C16 . .
HGP C17 C16 C18 .
HGP H171 C17 . .
HGP H172 C17 . .
HGP C18 C17 C19 .
HGP H181 C18 . .
HGP H182 C18 . .
HGP C19 C18 C20 .
HGP H191 C19 . .
HGP H192 C19 . .
HGP C20 C19 C21 .
HGP H201 C20 . .
HGP H202 C20 . .
HGP C21 C20 C22 .
HGP H211 C21 . .
HGP H212 C21 . .
HGP C22 C21 C23 .
HGP H221 C22 . .
HGP H222 C22 . .
HGP C23 C22 C24 .
HGP H231 C23 . .
HGP H232 C23 . .
HGP C24 C23 C25 .
HGP H241 C24 . .
HGP H242 C24 . .
HGP C25 C24 C26 .
HGP H251 C25 . .
HGP H252 C25 . .
HGP C26 C25 H261 .
HGP H263 C26 . .
HGP H262 C26 . .
HGP H261 C26 . 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
HGP O11 C11 deloc 1.220 0.020
HGP C12 C11 single 1.510 0.020
HGP C11 O3 deloc 1.454 0.020
HGP C13 C12 single 1.524 0.020
HGP H121 C12 single 1.092 0.020
HGP H122 C12 single 1.092 0.020
HGP C14 C13 single 1.524 0.020
HGP H131 C13 single 1.092 0.020
HGP H132 C13 single 1.092 0.020
HGP C15 C14 single 1.524 0.020
HGP H141 C14 single 1.092 0.020
HGP H142 C14 single 1.092 0.020
HGP C16 C15 single 1.524 0.020
HGP H151 C15 single 1.092 0.020
HGP H152 C15 single 1.092 0.020
HGP C17 C16 single 1.524 0.020
HGP H161 C16 single 1.092 0.020
HGP H162 C16 single 1.092 0.020
HGP C18 C17 single 1.524 0.020
HGP H171 C17 single 1.092 0.020
HGP H172 C17 single 1.092 0.020
HGP C19 C18 single 1.524 0.020
HGP H181 C18 single 1.092 0.020
HGP H182 C18 single 1.092 0.020
HGP C20 C19 single 1.524 0.020
HGP H191 C19 single 1.092 0.020
HGP H192 C19 single 1.092 0.020
HGP C21 C20 single 1.524 0.020
HGP H201 C20 single 1.092 0.020
HGP H202 C20 single 1.092 0.020
HGP C22 C21 single 1.524 0.020
HGP H211 C21 single 1.092 0.020
HGP H212 C21 single 1.092 0.020
HGP C23 C22 single 1.524 0.020
HGP H221 C22 single 1.092 0.020
HGP H222 C22 single 1.092 0.020
HGP C24 C23 single 1.524 0.020
HGP H231 C23 single 1.092 0.020
HGP H232 C23 single 1.092 0.020
HGP C25 C24 single 1.524 0.020
HGP H241 C24 single 1.092 0.020
HGP H242 C24 single 1.092 0.020
HGP C26 C25 single 1.513 0.020
HGP H251 C25 single 1.092 0.020
HGP H252 C25 single 1.092 0.020
HGP H261 C26 single 1.059 0.020
HGP H262 C26 single 1.059 0.020
HGP H263 C26 single 1.059 0.020
HGP O3 C3 single 1.426 0.020
HGP C3 C2 single 1.524 0.020
HGP H31 C3 single 1.092 0.020
HGP H32 C3 single 1.092 0.020
HGP C2 C1 single 1.524 0.020
HGP O2 C2 single 1.426 0.020
HGP H2 C2 single 1.099 0.020
HGP C1 O3P single 1.426 0.020
HGP H11 C1 single 1.092 0.020
HGP H12 C1 single 1.092 0.020
HGP O3P P single 1.610 0.020
HGP O1 P deloc 1.510 0.020
HGP P O4 deloc 1.510 0.020
HGP O5 P single 1.610 0.020
HGP C31 O2 deloc 1.454 0.020
HGP O31 C31 deloc 1.220 0.020
HGP C32 C31 single 1.510 0.020
HGP C33 C32 single 1.524 0.020
HGP H321 C32 single 1.092 0.020
HGP H322 C32 single 1.092 0.020
HGP C34 C33 single 1.524 0.020
HGP H331 C33 single 1.092 0.020
HGP H332 C33 single 1.092 0.020
HGP C35 C34 single 1.524 0.020
HGP H341 C34 single 1.092 0.020
HGP H342 C34 single 1.092 0.020
HGP C36 C35 single 1.524 0.020
HGP H351 C35 single 1.092 0.020
HGP H352 C35 single 1.092 0.020
HGP C37 C36 single 1.524 0.020
HGP H361 C36 single 1.092 0.020
HGP H362 C36 single 1.092 0.020
HGP C38 C37 single 1.524 0.020
HGP H371 C37 single 1.092 0.020
HGP H372 C37 single 1.092 0.020
HGP C39 C38 single 1.524 0.020
HGP H381 C38 single 1.092 0.020
HGP H382 C38 single 1.092 0.020
HGP C40 C39 single 1.524 0.020
HGP H391 C39 single 1.092 0.020
HGP H392 C39 single 1.092 0.020
HGP C42 C40 single 1.524 0.020
HGP H401 C40 single 1.092 0.020
HGP H402 C40 single 1.092 0.020
HGP C43 C42 single 1.524 0.020
HGP H421 C42 single 1.092 0.020
HGP H422 C42 single 1.092 0.020
HGP C44 C43 single 1.524 0.020
HGP H431 C43 single 1.092 0.020
HGP H432 C43 single 1.092 0.020
HGP C9 C44 single 1.513 0.020
HGP H441 C44 single 1.092 0.020
HGP H442 C44 single 1.092 0.020
HGP C4 O5 single 1.426 0.020
HGP C5 C4 single 1.524 0.020
HGP H41 C4 single 1.092 0.020
HGP H42 C4 single 1.092 0.020
HGP N1 C5 single 1.469 0.020
HGP H51 C5 single 1.092 0.020
HGP H52 C5 single 1.092 0.020
HGP C6 N1 single 1.469 0.020
HGP C7 N1 single 1.469 0.020
HGP C8 N1 single 1.469 0.020
HGP H61 C6 single 1.059 0.020
HGP H62 C6 single 1.059 0.020
HGP H63 C6 single 1.059 0.020
HGP H71 C7 single 1.059 0.020
HGP H72 C7 single 1.059 0.020
HGP H73 C7 single 1.059 0.020
HGP H81 C8 single 1.059 0.020
HGP H82 C8 single 1.059 0.020
HGP H83 C8 single 1.059 0.020
HGP H91 C9 single 1.059 0.020
HGP H92 C9 single 1.059 0.020
HGP H93 C9 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
HGP O4 P O1 119.900 3.000
HGP O4 P O5 108.200 3.000
HGP O4 P O3P 108.200 3.000
HGP O1 P O5 108.200 3.000
HGP O1 P O3P 108.200 3.000
HGP O5 P O3P 102.600 3.000
HGP P O5 C4 120.500 3.000
HGP O5 C4 H41 109.470 3.000
HGP O5 C4 H42 109.470 3.000
HGP O5 C4 C5 109.470 3.000
HGP H41 C4 H42 107.900 3.000
HGP H41 C4 C5 109.470 3.000
HGP H42 C4 C5 109.470 3.000
HGP C4 C5 H51 109.470 3.000
HGP C4 C5 H52 109.470 3.000
HGP C4 C5 N1 109.470 3.000
HGP H51 C5 H52 107.900 3.000
HGP H51 C5 N1 109.470 3.000
HGP H52 C5 N1 109.470 3.000
HGP C5 N1 C8 109.470 3.000
HGP C5 N1 C7 109.470 3.000
HGP C5 N1 C6 109.470 3.000
HGP C8 N1 C7 109.470 3.000
HGP C8 N1 C6 109.470 3.000
HGP C7 N1 C6 109.470 3.000
HGP N1 C8 H83 109.470 3.000
HGP N1 C8 H82 109.470 3.000
HGP N1 C8 H81 109.470 3.000
HGP H83 C8 H82 109.470 3.000
HGP H83 C8 H81 109.470 3.000
HGP H82 C8 H81 109.470 3.000
HGP N1 C7 H73 109.470 3.000
HGP N1 C7 H72 109.470 3.000
HGP N1 C7 H71 109.470 3.000
HGP H73 C7 H72 109.470 3.000
HGP H73 C7 H71 109.470 3.000
HGP H72 C7 H71 109.470 3.000
HGP N1 C6 H63 109.470 3.000
HGP N1 C6 H62 109.470 3.000
HGP N1 C6 H61 109.470 3.000
HGP H63 C6 H62 109.470 3.000
HGP H63 C6 H61 109.470 3.000
HGP H62 C6 H61 109.470 3.000
HGP P O3P C1 120.500 3.000
HGP O3P C1 H11 109.470 3.000
HGP O3P C1 H12 109.470 3.000
HGP O3P C1 C2 109.470 3.000
HGP H11 C1 H12 107.900 3.000
HGP H11 C1 C2 109.470 3.000
HGP H12 C1 C2 109.470 3.000
HGP C1 C2 H2 108.340 3.000
HGP C1 C2 O2 109.470 3.000
HGP C1 C2 C3 109.470 3.000
HGP H2 C2 O2 109.470 3.000
HGP H2 C2 C3 108.340 3.000
HGP O2 C2 C3 109.470 3.000
HGP C2 O2 C31 111.800 3.000
HGP O2 C31 C32 120.000 3.000
HGP O2 C31 O31 119.000 3.000
HGP C32 C31 O31 120.500 3.000
HGP C31 C32 H321 109.470 3.000
HGP C31 C32 H322 109.470 3.000
HGP C31 C32 C33 109.470 3.000
HGP H321 C32 H322 107.900 3.000
HGP H321 C32 C33 109.470 3.000
HGP H322 C32 C33 109.470 3.000
HGP C32 C33 H331 109.470 3.000
HGP C32 C33 H332 109.470 3.000
HGP C32 C33 C34 111.000 3.000
HGP H331 C33 H332 107.900 3.000
HGP H331 C33 C34 109.470 3.000
HGP H332 C33 C34 109.470 3.000
HGP C33 C34 H341 109.470 3.000
HGP C33 C34 H342 109.470 3.000
HGP C33 C34 C35 111.000 3.000
HGP H341 C34 H342 107.900 3.000
HGP H341 C34 C35 109.470 3.000
HGP H342 C34 C35 109.470 3.000
HGP C34 C35 H351 109.470 3.000
HGP C34 C35 H352 109.470 3.000
HGP C34 C35 C36 111.000 3.000
HGP H351 C35 H352 107.900 3.000
HGP H351 C35 C36 109.470 3.000
HGP H352 C35 C36 109.470 3.000
HGP C35 C36 H361 109.470 3.000
HGP C35 C36 H362 109.470 3.000
HGP C35 C36 C37 111.000 3.000
HGP H361 C36 H362 107.900 3.000
HGP H361 C36 C37 109.470 3.000
HGP H362 C36 C37 109.470 3.000
HGP C36 C37 H371 109.470 3.000
HGP C36 C37 H372 109.470 3.000
HGP C36 C37 C38 111.000 3.000
HGP H371 C37 H372 107.900 3.000
HGP H371 C37 C38 109.470 3.000
HGP H372 C37 C38 109.470 3.000
HGP C37 C38 H381 109.470 3.000
HGP C37 C38 H382 109.470 3.000
HGP C37 C38 C39 111.000 3.000
HGP H381 C38 H382 107.900 3.000
HGP H381 C38 C39 109.470 3.000
HGP H382 C38 C39 109.470 3.000
HGP C38 C39 H391 109.470 3.000
HGP C38 C39 H392 109.470 3.000
HGP C38 C39 C40 111.000 3.000
HGP H391 C39 H392 107.900 3.000
HGP H391 C39 C40 109.470 3.000
HGP H392 C39 C40 109.470 3.000
HGP C39 C40 H401 109.470 3.000
HGP C39 C40 H402 109.470 3.000
HGP C39 C40 C42 111.000 3.000
HGP H401 C40 H402 107.900 3.000
HGP H401 C40 C42 109.470 3.000
HGP H402 C40 C42 109.470 3.000
HGP C40 C42 H421 109.470 3.000
HGP C40 C42 H422 109.470 3.000
HGP C40 C42 C43 111.000 3.000
HGP H421 C42 H422 107.900 3.000
HGP H421 C42 C43 109.470 3.000
HGP H422 C42 C43 109.470 3.000
HGP C42 C43 H431 109.470 3.000
HGP C42 C43 H432 109.470 3.000
HGP C42 C43 C44 111.000 3.000
HGP H431 C43 H432 107.900 3.000
HGP H431 C43 C44 109.470 3.000
HGP H432 C43 C44 109.470 3.000
HGP C43 C44 H441 109.470 3.000
HGP C43 C44 H442 109.470 3.000
HGP C43 C44 C9 111.000 3.000
HGP H441 C44 H442 107.900 3.000
HGP H441 C44 C9 109.470 3.000
HGP H442 C44 C9 109.470 3.000
HGP C44 C9 H93 109.470 3.000
HGP C44 C9 H92 109.470 3.000
HGP C44 C9 H91 109.470 3.000
HGP H93 C9 H92 109.470 3.000
HGP H93 C9 H91 109.470 3.000
HGP H92 C9 H91 109.470 3.000
HGP C2 C3 H31 109.470 3.000
HGP C2 C3 H32 109.470 3.000
HGP C2 C3 O3 109.470 3.000
HGP H31 C3 H32 107.900 3.000
HGP H31 C3 O3 109.470 3.000
HGP H32 C3 O3 109.470 3.000
HGP C3 O3 C11 120.000 3.000
HGP O3 C11 O11 119.000 3.000
HGP O3 C11 C12 120.000 3.000
HGP O11 C11 C12 120.500 3.000
HGP C11 C12 H121 109.470 3.000
HGP C11 C12 H122 109.470 3.000
HGP C11 C12 C13 109.470 3.000
HGP H121 C12 H122 107.900 3.000
HGP H121 C12 C13 109.470 3.000
HGP H122 C12 C13 109.470 3.000
HGP C12 C13 H131 109.470 3.000
HGP C12 C13 H132 109.470 3.000
HGP C12 C13 C14 111.000 3.000
HGP H131 C13 H132 107.900 3.000
HGP H131 C13 C14 109.470 3.000
HGP H132 C13 C14 109.470 3.000
HGP C13 C14 H141 109.470 3.000
HGP C13 C14 H142 109.470 3.000
HGP C13 C14 C15 111.000 3.000
HGP H141 C14 H142 107.900 3.000
HGP H141 C14 C15 109.470 3.000
HGP H142 C14 C15 109.470 3.000
HGP C14 C15 H151 109.470 3.000
HGP C14 C15 H152 109.470 3.000
HGP C14 C15 C16 111.000 3.000
HGP H151 C15 H152 107.900 3.000
HGP H151 C15 C16 109.470 3.000
HGP H152 C15 C16 109.470 3.000
HGP C15 C16 H161 109.470 3.000
HGP C15 C16 H162 109.470 3.000
HGP C15 C16 C17 111.000 3.000
HGP H161 C16 H162 107.900 3.000
HGP H161 C16 C17 109.470 3.000
HGP H162 C16 C17 109.470 3.000
HGP C16 C17 H171 109.470 3.000
HGP C16 C17 H172 109.470 3.000
HGP C16 C17 C18 111.000 3.000
HGP H171 C17 H172 107.900 3.000
HGP H171 C17 C18 109.470 3.000
HGP H172 C17 C18 109.470 3.000
HGP C17 C18 H181 109.470 3.000
HGP C17 C18 H182 109.470 3.000
HGP C17 C18 C19 111.000 3.000
HGP H181 C18 H182 107.900 3.000
HGP H181 C18 C19 109.470 3.000
HGP H182 C18 C19 109.470 3.000
HGP C18 C19 H191 109.470 3.000
HGP C18 C19 H192 109.470 3.000
HGP C18 C19 C20 111.000 3.000
HGP H191 C19 H192 107.900 3.000
HGP H191 C19 C20 109.470 3.000
HGP H192 C19 C20 109.470 3.000
HGP C19 C20 H201 109.470 3.000
HGP C19 C20 H202 109.470 3.000
HGP C19 C20 C21 111.000 3.000
HGP H201 C20 H202 107.900 3.000
HGP H201 C20 C21 109.470 3.000
HGP H202 C20 C21 109.470 3.000
HGP C20 C21 H211 109.470 3.000
HGP C20 C21 H212 109.470 3.000
HGP C20 C21 C22 111.000 3.000
HGP H211 C21 H212 107.900 3.000
HGP H211 C21 C22 109.470 3.000
HGP H212 C21 C22 109.470 3.000
HGP C21 C22 H221 109.470 3.000
HGP C21 C22 H222 109.470 3.000
HGP C21 C22 C23 111.000 3.000
HGP H221 C22 H222 107.900 3.000
HGP H221 C22 C23 109.470 3.000
HGP H222 C22 C23 109.470 3.000
HGP C22 C23 H231 109.470 3.000
HGP C22 C23 H232 109.470 3.000
HGP C22 C23 C24 111.000 3.000
HGP H231 C23 H232 107.900 3.000
HGP H231 C23 C24 109.470 3.000
HGP H232 C23 C24 109.470 3.000
HGP C23 C24 H241 109.470 3.000
HGP C23 C24 H242 109.470 3.000
HGP C23 C24 C25 111.000 3.000
HGP H241 C24 H242 107.900 3.000
HGP H241 C24 C25 109.470 3.000
HGP H242 C24 C25 109.470 3.000
HGP C24 C25 H251 109.470 3.000
HGP C24 C25 H252 109.470 3.000
HGP C24 C25 C26 111.000 3.000
HGP H251 C25 H252 107.900 3.000
HGP H251 C25 C26 109.470 3.000
HGP H252 C25 C26 109.470 3.000
HGP C25 C26 H263 109.470 3.000
HGP C25 C26 H262 109.470 3.000
HGP C25 C26 H261 109.470 3.000
HGP H263 C26 H262 109.470 3.000
HGP H263 C26 H261 109.470 3.000
HGP H262 C26 H261 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
HGP var_1 O4 P O5 C4 179.936 20.000 1
HGP var_2 P O5 C4 C5 179.997 20.000 1
HGP var_3 O5 C4 C5 N1 -178.413 20.000 3
HGP var_4 C4 C5 N1 C6 58.759 20.000 1
HGP var_5 C5 N1 C8 H81 -144.813 20.000 1
HGP var_6 C5 N1 C7 H71 169.789 20.000 1
HGP var_7 C5 N1 C6 H61 119.690 20.000 1
HGP var_8 O4 P O3P C1 60.091 20.000 1
HGP var_9 P O3P C1 C2 179.969 20.000 1
HGP var_10 O3P C1 C2 C3 -60.270 20.000 3
HGP var_11 C1 C2 O2 C31 58.860 20.000 1
HGP var_12 C2 O2 C31 O31 0.031 20.000 1
HGP var_13 O2 C31 C32 C33 -151.478 20.000 3
HGP var_14 C31 C32 C33 C34 64.972 20.000 3
HGP var_15 C32 C33 C34 C35 -178.699 20.000 3
HGP var_16 C33 C34 C35 C36 178.711 20.000 3
HGP var_17 C34 C35 C36 C37 178.616 20.000 3
HGP var_18 C35 C36 C37 C38 -178.652 20.000 3
HGP var_19 C36 C37 C38 C39 -178.673 20.000 3
HGP var_20 C37 C38 C39 C40 178.701 20.000 3
HGP var_21 C38 C39 C40 C42 176.989 20.000 3
HGP var_22 C39 C40 C42 C43 -177.012 20.000 3
HGP var_23 C40 C42 C43 C44 -178.700 20.000 3
HGP var_24 C42 C43 C44 C9 178.606 20.000 3
HGP var_25 C43 C44 C9 H91 -179.960 20.000 3
HGP var_26 C1 C2 C3 O3 178.823 20.000 3
HGP var_27 C2 C3 O3 C11 -179.953 20.000 1
HGP var_28 C3 O3 C11 C12 -179.881 20.000 1
HGP var_29 O3 C11 C12 C13 178.539 20.000 3
HGP var_30 C11 C12 C13 C14 178.159 20.000 3
HGP var_31 C12 C13 C14 C15 177.123 20.000 3
HGP var_32 C13 C14 C15 C16 -179.175 20.000 3
HGP var_33 C14 C15 C16 C17 176.724 20.000 3
HGP var_34 C15 C16 C17 C18 -177.598 20.000 3
HGP var_35 C16 C17 C18 C19 178.754 20.000 3
HGP var_36 C17 C18 C19 C20 -178.445 20.000 3
HGP var_37 C18 C19 C20 C21 178.570 20.000 3
HGP var_38 C19 C20 C21 C22 178.889 20.000 3
HGP var_39 C20 C21 C22 C23 -178.738 20.000 3
HGP var_40 C21 C22 C23 C24 -176.847 20.000 3
HGP var_41 C22 C23 C24 C25 -179.880 20.000 3
HGP var_42 C23 C24 C25 C26 -178.708 20.000 3
HGP var_43 C24 C25 C26 H261 -54.521 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
HGP chir_01 C2 C3 C1 O2 positiv
HGP chir_02 N1 C5 C6 C7 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
HGP plan-1 C11 0.020
HGP plan-1 O11 0.020
HGP plan-1 C12 0.020
HGP plan-1 O3 0.020
HGP plan-2 C31 0.020
HGP plan-2 O2 0.020
HGP plan-2 O31 0.020
HGP plan-2 C32 0.020
# ------------------------------------------------------
|
