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
|
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
GGP GGP 'BETA-1,2,3,4,6-PENTA-O-GALLOYL-D-GLU' non-polymer 99 67 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GGP
#
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
GGP O58 O O -0.500 0.000 0.000 0.000
GGP C57 C C 0.000 -0.644 -0.559 0.916
GGP C59 C CR6 0.000 0.002 -0.825 2.214
GGP C67 C CR16 0.000 -0.674 -1.557 3.194
GGP H67 H H 0.000 -1.674 -1.927 3.002
GGP C65 C CR6 0.000 -0.066 -1.808 4.409
GGP O66 O OH1 0.000 -0.720 -2.525 5.362
GGP H66 H H 0.000 -1.294 -1.935 5.870
GGP C63 C CR6 0.000 1.215 -1.324 4.661
GGP O64 O OH1 0.000 1.810 -1.569 5.858
GGP H64 H H 0.000 1.594 -0.858 6.476
GGP C61 C CR6 0.000 1.889 -0.590 3.689
GGP O62 O OH1 0.000 3.140 -0.118 3.938
GGP H62 H H 0.000 3.080 0.763 4.331
GGP C60 C CR16 0.000 1.287 -0.339 2.471
GGP H60 H H 0.000 1.811 0.233 1.715
GGP O56 O O2 -0.500 -1.835 -0.893 0.728
GGP C3 C CH1 0.000 -2.529 -0.755 -0.597
GGP HC3 H H 0.000 -1.782 -0.851 -1.397
GGP C4 C CH1 0.000 -3.178 0.629 -0.695
GGP HC4 H H 0.000 -3.560 0.767 -1.717
GGP O44 O O2 -0.500 -2.211 1.738 -0.391
GGP C45 C C 0.000 -2.294 2.878 -0.900
GGP C47 C CR6 0.000 -1.305 3.915 -0.551
GGP C55 C CR16 0.000 -0.278 3.627 0.352
GGP H55 H H 0.000 -0.209 2.643 0.799
GGP C53 C CR6 0.000 0.651 4.599 0.673
GGP O54 O OH1 0.000 1.653 4.319 1.548
GGP H54 H H 0.000 1.362 4.523 2.447
GGP C51 C CR6 0.000 0.557 5.868 0.105
GGP O52 O OH1 0.000 1.468 6.823 0.426
GGP H52 H H 0.000 1.156 7.319 1.195
GGP C49 C CR6 0.000 -0.468 6.158 -0.791
GGP O50 O OH1 0.000 -0.557 7.398 -1.342
GGP H50 H H 0.000 -1.106 7.962 -0.780
GGP C48 C CR16 0.000 -1.396 5.189 -1.119
GGP H48 H H 0.000 -2.194 5.416 -1.815
GGP O46 O O -0.500 -3.216 3.138 -1.705
GGP C5 C CH1 0.000 -4.356 0.697 0.279
GGP HC5 H H 0.000 -4.820 1.690 0.195
GGP O7 O O2 -0.500 -3.863 0.521 1.686
GGP C8 C C 0.000 -3.621 1.481 2.451
GGP C10 C CR6 0.000 -3.282 1.228 3.865
GGP C18 C CR16 0.000 -3.376 -0.063 4.388
GGP H18 H H 0.000 -3.702 -0.881 3.757
GGP C16 C CR6 0.000 -3.053 -0.298 5.711
GGP O17 O OH1 0.000 -3.140 -1.556 6.219
GGP H17 H H 0.000 -4.001 -1.674 6.643
GGP C14 C CR6 0.000 -2.645 0.754 6.526
GGP O15 O OH1 0.000 -2.333 0.523 7.828
GGP H15 H H 0.000 -3.126 0.621 8.371
GGP C12 C CR6 0.000 -2.556 2.044 6.009
GGP O13 O OH1 0.000 -2.158 3.070 6.809
GGP H13 H H 0.000 -2.931 3.466 7.232
GGP C11 C CR16 0.000 -2.872 2.283 4.685
GGP H11 H H 0.000 -2.802 3.286 4.284
GGP O9 O O -0.500 -3.665 2.654 2.019
GGP O6 O O2 0.000 -5.329 -0.285 -0.070
GGP C2 C CH1 0.000 -3.611 -1.819 -0.807
GGP HC2 H H 0.000 -3.178 -2.807 -0.594
GGP O32 O O2 -0.500 -4.143 -1.822 -2.212
GGP C33 C C 0.000 -4.568 -2.851 -2.782
GGP C35 C CR6 0.000 -5.074 -2.774 -4.165
GGP C43 C CR16 0.000 -5.085 -1.550 -4.839
GGP H43 H H 0.000 -4.725 -0.656 -4.345
GGP C41 C CR6 0.000 -5.555 -1.481 -6.137
GGP O42 O OH1 0.000 -5.560 -0.292 -6.795
GGP H42 H H 0.000 -6.399 0.161 -6.634
GGP C39 C CR6 0.000 -6.027 -2.628 -6.769
GGP O40 O OH1 0.000 -6.494 -2.557 -8.043
GGP H40 H H 0.000 -7.442 -2.369 -8.028
GGP C37 C CR6 0.000 -6.023 -3.848 -6.098
GGP O38 O OH1 0.000 -6.486 -4.966 -6.718
GGP H38 H H 0.000 -7.433 -5.060 -6.549
GGP C36 C CR16 0.000 -5.549 -3.923 -4.802
GGP H36 H H 0.000 -5.546 -4.872 -4.280
GGP O34 O O -0.500 -4.563 -3.947 -2.178
GGP C1 C CH1 0.000 -4.756 -1.566 0.176
GGP HC1 H H 0.000 -4.369 -1.602 1.205
GGP C30 C CH2 0.000 -5.826 -2.645 -0.002
GGP H301 H H 0.000 -5.357 -3.615 0.177
GGP H302 H H 0.000 -6.179 -2.598 -1.034
GGP O31 O O2 -0.500 -6.988 -2.468 0.935
GGP C19 C C 0.000 -7.973 -3.239 0.958
GGP O20 O O -0.500 -8.023 -4.213 0.175
GGP C21 C CR6 0.000 -9.075 -2.999 1.906
GGP C29 C CR16 0.000 -9.020 -1.910 2.782
GGP H29 H H 0.000 -8.168 -1.242 2.764
GGP C27 C CR6 0.000 -10.055 -1.688 3.671
GGP O28 O OH1 0.000 -10.002 -0.630 4.523
GGP H28 H H 0.000 -10.411 0.141 4.105
GGP C25 C CR6 0.000 -11.153 -2.544 3.692
GGP O26 O OH1 0.000 -12.169 -2.322 4.567
GGP H26 H H 0.000 -12.828 -1.747 4.155
GGP C23 C CR6 0.000 -11.208 -3.632 2.824
GGP O24 O OH1 0.000 -12.281 -4.468 2.850
GGP H24 H H 0.000 -12.113 -5.186 3.476
GGP C22 C CR16 0.000 -10.177 -3.859 1.933
GGP H22 H H 0.000 -10.222 -4.703 1.256
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
GGP O58 n/a C57 START
GGP C57 O58 O56 .
GGP C59 C57 C67 .
GGP C67 C59 C65 .
GGP H67 C67 . .
GGP C65 C67 C63 .
GGP O66 C65 H66 .
GGP H66 O66 . .
GGP C63 C65 C61 .
GGP O64 C63 H64 .
GGP H64 O64 . .
GGP C61 C63 C60 .
GGP O62 C61 H62 .
GGP H62 O62 . .
GGP C60 C61 H60 .
GGP H60 C60 . .
GGP O56 C57 C3 .
GGP C3 O56 C2 .
GGP HC3 C3 . .
GGP C4 C3 C5 .
GGP HC4 C4 . .
GGP O44 C4 C45 .
GGP C45 O44 O46 .
GGP C47 C45 C55 .
GGP C55 C47 C53 .
GGP H55 C55 . .
GGP C53 C55 C51 .
GGP O54 C53 H54 .
GGP H54 O54 . .
GGP C51 C53 C49 .
GGP O52 C51 H52 .
GGP H52 O52 . .
GGP C49 C51 C48 .
GGP O50 C49 H50 .
GGP H50 O50 . .
GGP C48 C49 H48 .
GGP H48 C48 . .
GGP O46 C45 . .
GGP C5 C4 O6 .
GGP HC5 C5 . .
GGP O7 C5 C8 .
GGP C8 O7 O9 .
GGP C10 C8 C18 .
GGP C18 C10 C16 .
GGP H18 C18 . .
GGP C16 C18 C14 .
GGP O17 C16 H17 .
GGP H17 O17 . .
GGP C14 C16 C12 .
GGP O15 C14 H15 .
GGP H15 O15 . .
GGP C12 C14 C11 .
GGP O13 C12 H13 .
GGP H13 O13 . .
GGP C11 C12 H11 .
GGP H11 C11 . .
GGP O9 C8 . .
GGP O6 C5 . .
GGP C2 C3 C1 .
GGP HC2 C2 . .
GGP O32 C2 C33 .
GGP C33 O32 O34 .
GGP C35 C33 C43 .
GGP C43 C35 C41 .
GGP H43 C43 . .
GGP C41 C43 C39 .
GGP O42 C41 H42 .
GGP H42 O42 . .
GGP C39 C41 C37 .
GGP O40 C39 H40 .
GGP H40 O40 . .
GGP C37 C39 C36 .
GGP O38 C37 H38 .
GGP H38 O38 . .
GGP C36 C37 H36 .
GGP H36 C36 . .
GGP O34 C33 . .
GGP C1 C2 C30 .
GGP HC1 C1 . .
GGP C30 C1 O31 .
GGP H301 C30 . .
GGP H302 C30 . .
GGP O31 C30 C19 .
GGP C19 O31 C21 .
GGP O20 C19 . .
GGP C21 C19 C29 .
GGP C29 C21 C27 .
GGP H29 C29 . .
GGP C27 C29 C25 .
GGP O28 C27 H28 .
GGP H28 O28 . .
GGP C25 C27 C23 .
GGP O26 C25 H26 .
GGP H26 O26 . .
GGP C23 C25 C22 .
GGP O24 C23 H24 .
GGP H24 O24 . .
GGP C22 C23 H22 .
GGP H22 C22 . END
GGP C1 O6 . ADD
GGP C10 C11 . ADD
GGP C21 C22 . ADD
GGP C35 C36 . ADD
GGP C47 C48 . ADD
GGP C59 C60 . 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
GGP C1 C2 single 1.524 0.020
GGP C1 O6 single 1.426 0.020
GGP C30 C1 single 1.524 0.020
GGP HC1 C1 single 1.099 0.020
GGP C2 C3 single 1.524 0.020
GGP O32 C2 single 1.426 0.020
GGP HC2 C2 single 1.099 0.020
GGP C4 C3 single 1.524 0.020
GGP C3 O56 single 1.426 0.020
GGP HC3 C3 single 1.099 0.020
GGP C5 C4 single 1.524 0.020
GGP O44 C4 single 1.426 0.020
GGP HC4 C4 single 1.099 0.020
GGP O6 C5 single 1.426 0.020
GGP O7 C5 single 1.426 0.020
GGP HC5 C5 single 1.099 0.020
GGP C8 O7 deloc 1.454 0.020
GGP O9 C8 deloc 1.220 0.020
GGP C10 C8 single 1.500 0.020
GGP C10 C11 single 1.390 0.020
GGP C18 C10 double 1.390 0.020
GGP C11 C12 double 1.390 0.020
GGP H11 C11 single 1.083 0.020
GGP O13 C12 single 1.362 0.020
GGP C12 C14 single 1.487 0.020
GGP H13 O13 single 0.967 0.020
GGP O15 C14 single 1.362 0.020
GGP C14 C16 double 1.487 0.020
GGP H15 O15 single 0.967 0.020
GGP O17 C16 single 1.362 0.020
GGP C16 C18 single 1.390 0.020
GGP H17 O17 single 0.967 0.020
GGP H18 C18 single 1.083 0.020
GGP O20 C19 deloc 1.220 0.020
GGP C21 C19 single 1.500 0.020
GGP C19 O31 deloc 1.454 0.020
GGP C21 C22 double 1.390 0.020
GGP C29 C21 single 1.390 0.020
GGP C22 C23 single 1.390 0.020
GGP H22 C22 single 1.083 0.020
GGP O24 C23 single 1.362 0.020
GGP C23 C25 double 1.487 0.020
GGP H24 O24 single 0.967 0.020
GGP O26 C25 single 1.362 0.020
GGP C25 C27 single 1.487 0.020
GGP H26 O26 single 0.967 0.020
GGP O28 C27 single 1.362 0.020
GGP C27 C29 double 1.390 0.020
GGP H28 O28 single 0.967 0.020
GGP H29 C29 single 1.083 0.020
GGP O31 C30 single 1.426 0.020
GGP H301 C30 single 1.092 0.020
GGP H302 C30 single 1.092 0.020
GGP C33 O32 deloc 1.454 0.020
GGP O34 C33 deloc 1.220 0.020
GGP C35 C33 single 1.500 0.020
GGP C35 C36 double 1.390 0.020
GGP C43 C35 single 1.390 0.020
GGP C36 C37 single 1.390 0.020
GGP H36 C36 single 1.083 0.020
GGP O38 C37 single 1.362 0.020
GGP C37 C39 double 1.487 0.020
GGP H38 O38 single 0.967 0.020
GGP O40 C39 single 1.362 0.020
GGP C39 C41 single 1.487 0.020
GGP H40 O40 single 0.967 0.020
GGP O42 C41 single 1.362 0.020
GGP C41 C43 double 1.390 0.020
GGP H42 O42 single 0.967 0.020
GGP H43 C43 single 1.083 0.020
GGP C45 O44 deloc 1.454 0.020
GGP O46 C45 deloc 1.220 0.020
GGP C47 C45 single 1.500 0.020
GGP C47 C48 double 1.390 0.020
GGP C55 C47 single 1.390 0.020
GGP C48 C49 single 1.390 0.020
GGP H48 C48 single 1.083 0.020
GGP O50 C49 single 1.362 0.020
GGP C49 C51 double 1.487 0.020
GGP H50 O50 single 0.967 0.020
GGP O52 C51 single 1.362 0.020
GGP C51 C53 single 1.487 0.020
GGP H52 O52 single 0.967 0.020
GGP O54 C53 single 1.362 0.020
GGP C53 C55 double 1.390 0.020
GGP H54 O54 single 0.967 0.020
GGP H55 C55 single 1.083 0.020
GGP O56 C57 deloc 1.454 0.020
GGP C57 O58 deloc 1.220 0.020
GGP C59 C57 single 1.500 0.020
GGP C59 C60 double 1.390 0.020
GGP C67 C59 single 1.390 0.020
GGP C60 C61 single 1.390 0.020
GGP H60 C60 single 1.083 0.020
GGP O62 C61 single 1.362 0.020
GGP C61 C63 double 1.487 0.020
GGP H62 O62 single 0.967 0.020
GGP O64 C63 single 1.362 0.020
GGP C63 C65 single 1.487 0.020
GGP H64 O64 single 0.967 0.020
GGP O66 C65 single 1.362 0.020
GGP C65 C67 double 1.390 0.020
GGP H66 O66 single 0.967 0.020
GGP H67 C67 single 1.083 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
GGP O58 C57 C59 120.500 3.000
GGP O58 C57 O56 119.000 3.000
GGP C59 C57 O56 120.000 3.000
GGP C57 C59 C67 120.000 3.000
GGP C57 C59 C60 120.000 3.000
GGP C67 C59 C60 120.000 3.000
GGP C59 C67 H67 120.000 3.000
GGP C59 C67 C65 120.000 3.000
GGP H67 C67 C65 120.000 3.000
GGP C67 C65 O66 120.000 3.000
GGP C67 C65 C63 120.000 3.000
GGP O66 C65 C63 120.000 3.000
GGP C65 O66 H66 109.470 3.000
GGP C65 C63 O64 120.000 3.000
GGP C65 C63 C61 120.000 3.000
GGP O64 C63 C61 120.000 3.000
GGP C63 O64 H64 109.470 3.000
GGP C63 C61 O62 120.000 3.000
GGP C63 C61 C60 120.000 3.000
GGP O62 C61 C60 120.000 3.000
GGP C61 O62 H62 109.470 3.000
GGP C61 C60 H60 120.000 3.000
GGP C61 C60 C59 120.000 3.000
GGP H60 C60 C59 120.000 3.000
GGP C57 O56 C3 111.800 3.000
GGP O56 C3 HC3 109.470 3.000
GGP O56 C3 C4 109.470 3.000
GGP O56 C3 C2 109.470 3.000
GGP HC3 C3 C4 108.340 3.000
GGP HC3 C3 C2 108.340 3.000
GGP C4 C3 C2 111.000 3.000
GGP C3 C4 HC4 108.340 3.000
GGP C3 C4 O44 109.470 3.000
GGP C3 C4 C5 111.000 3.000
GGP HC4 C4 O44 109.470 3.000
GGP HC4 C4 C5 108.340 3.000
GGP O44 C4 C5 109.470 3.000
GGP C4 O44 C45 111.800 3.000
GGP O44 C45 C47 120.000 3.000
GGP O44 C45 O46 119.000 3.000
GGP C47 C45 O46 120.500 3.000
GGP C45 C47 C55 120.000 3.000
GGP C45 C47 C48 120.000 3.000
GGP C55 C47 C48 120.000 3.000
GGP C47 C55 H55 120.000 3.000
GGP C47 C55 C53 120.000 3.000
GGP H55 C55 C53 120.000 3.000
GGP C55 C53 O54 120.000 3.000
GGP C55 C53 C51 120.000 3.000
GGP O54 C53 C51 120.000 3.000
GGP C53 O54 H54 109.470 3.000
GGP C53 C51 O52 120.000 3.000
GGP C53 C51 C49 120.000 3.000
GGP O52 C51 C49 120.000 3.000
GGP C51 O52 H52 109.470 3.000
GGP C51 C49 O50 120.000 3.000
GGP C51 C49 C48 120.000 3.000
GGP O50 C49 C48 120.000 3.000
GGP C49 O50 H50 109.470 3.000
GGP C49 C48 H48 120.000 3.000
GGP C49 C48 C47 120.000 3.000
GGP H48 C48 C47 120.000 3.000
GGP C4 C5 HC5 108.340 3.000
GGP C4 C5 O7 109.470 3.000
GGP C4 C5 O6 109.470 3.000
GGP HC5 C5 O7 109.470 3.000
GGP HC5 C5 O6 109.470 3.000
GGP O7 C5 O6 109.470 3.000
GGP C5 O7 C8 111.800 3.000
GGP O7 C8 C10 120.000 3.000
GGP O7 C8 O9 119.000 3.000
GGP C10 C8 O9 120.500 3.000
GGP C8 C10 C18 120.000 3.000
GGP C8 C10 C11 120.000 3.000
GGP C18 C10 C11 120.000 3.000
GGP C10 C18 H18 120.000 3.000
GGP C10 C18 C16 120.000 3.000
GGP H18 C18 C16 120.000 3.000
GGP C18 C16 O17 120.000 3.000
GGP C18 C16 C14 120.000 3.000
GGP O17 C16 C14 120.000 3.000
GGP C16 O17 H17 109.470 3.000
GGP C16 C14 O15 120.000 3.000
GGP C16 C14 C12 120.000 3.000
GGP O15 C14 C12 120.000 3.000
GGP C14 O15 H15 109.470 3.000
GGP C14 C12 O13 120.000 3.000
GGP C14 C12 C11 120.000 3.000
GGP O13 C12 C11 120.000 3.000
GGP C12 O13 H13 109.470 3.000
GGP C12 C11 H11 120.000 3.000
GGP C12 C11 C10 120.000 3.000
GGP H11 C11 C10 120.000 3.000
GGP C5 O6 C1 111.800 3.000
GGP C3 C2 HC2 108.340 3.000
GGP C3 C2 O32 109.470 3.000
GGP C3 C2 C1 111.000 3.000
GGP HC2 C2 O32 109.470 3.000
GGP HC2 C2 C1 108.340 3.000
GGP O32 C2 C1 109.470 3.000
GGP C2 O32 C33 111.800 3.000
GGP O32 C33 C35 120.000 3.000
GGP O32 C33 O34 119.000 3.000
GGP C35 C33 O34 120.500 3.000
GGP C33 C35 C43 120.000 3.000
GGP C33 C35 C36 120.000 3.000
GGP C43 C35 C36 120.000 3.000
GGP C35 C43 H43 120.000 3.000
GGP C35 C43 C41 120.000 3.000
GGP H43 C43 C41 120.000 3.000
GGP C43 C41 O42 120.000 3.000
GGP C43 C41 C39 120.000 3.000
GGP O42 C41 C39 120.000 3.000
GGP C41 O42 H42 109.470 3.000
GGP C41 C39 O40 120.000 3.000
GGP C41 C39 C37 120.000 3.000
GGP O40 C39 C37 120.000 3.000
GGP C39 O40 H40 109.470 3.000
GGP C39 C37 O38 120.000 3.000
GGP C39 C37 C36 120.000 3.000
GGP O38 C37 C36 120.000 3.000
GGP C37 O38 H38 109.470 3.000
GGP C37 C36 H36 120.000 3.000
GGP C37 C36 C35 120.000 3.000
GGP H36 C36 C35 120.000 3.000
GGP C2 C1 HC1 108.340 3.000
GGP C2 C1 C30 111.000 3.000
GGP C2 C1 O6 109.470 3.000
GGP HC1 C1 C30 108.340 3.000
GGP HC1 C1 O6 109.470 3.000
GGP C30 C1 O6 109.470 3.000
GGP C1 C30 H301 109.470 3.000
GGP C1 C30 H302 109.470 3.000
GGP C1 C30 O31 109.470 3.000
GGP H301 C30 H302 107.900 3.000
GGP H301 C30 O31 109.470 3.000
GGP H302 C30 O31 109.470 3.000
GGP C30 O31 C19 120.000 3.000
GGP O31 C19 O20 119.000 3.000
GGP O31 C19 C21 120.000 3.000
GGP O20 C19 C21 120.500 3.000
GGP C19 C21 C29 120.000 3.000
GGP C19 C21 C22 120.000 3.000
GGP C29 C21 C22 120.000 3.000
GGP C21 C29 H29 120.000 3.000
GGP C21 C29 C27 120.000 3.000
GGP H29 C29 C27 120.000 3.000
GGP C29 C27 O28 120.000 3.000
GGP C29 C27 C25 120.000 3.000
GGP O28 C27 C25 120.000 3.000
GGP C27 O28 H28 109.470 3.000
GGP C27 C25 O26 120.000 3.000
GGP C27 C25 C23 120.000 3.000
GGP O26 C25 C23 120.000 3.000
GGP C25 O26 H26 109.470 3.000
GGP C25 C23 O24 120.000 3.000
GGP C25 C23 C22 120.000 3.000
GGP O24 C23 C22 120.000 3.000
GGP C23 O24 H24 109.470 3.000
GGP C23 C22 H22 120.000 3.000
GGP C23 C22 C21 120.000 3.000
GGP H22 C22 C21 120.000 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
GGP var_1 O58 C57 C59 C67 -174.115 20.000 1
GGP CONST_1 C57 C59 C60 C61 180.000 0.000 0
GGP CONST_2 C57 C59 C67 C65 180.000 0.000 0
GGP CONST_3 C59 C67 C65 C63 0.000 0.000 0
GGP var_2 C67 C65 O66 H66 -84.650 20.000 1
GGP CONST_4 C67 C65 C63 C61 0.000 0.000 0
GGP var_3 C65 C63 O64 H64 -90.010 20.000 1
GGP CONST_5 C65 C63 C61 C60 0.000 0.000 0
GGP var_4 C63 C61 O62 H62 -89.991 20.000 1
GGP CONST_6 C63 C61 C60 C59 0.000 0.000 0
GGP var_5 O58 C57 O56 C3 4.846 20.000 1
GGP var_6 C57 O56 C3 C2 149.894 20.000 1
GGP var_7 O56 C3 C4 C5 -60.000 20.000 3
GGP var_8 C3 C4 O44 C45 149.824 20.000 1
GGP var_9 C4 O44 C45 O46 -0.037 20.000 1
GGP var_10 O44 C45 C47 C55 -0.228 20.000 1
GGP CONST_7 C45 C47 C48 C49 180.000 0.000 0
GGP CONST_8 C45 C47 C55 C53 180.000 0.000 0
GGP CONST_9 C47 C55 C53 C51 0.000 0.000 0
GGP var_11 C55 C53 O54 H54 -89.715 20.000 1
GGP CONST_10 C55 C53 C51 C49 0.000 0.000 0
GGP var_12 C53 C51 O52 H52 -89.949 20.000 1
GGP CONST_11 C53 C51 C49 C48 0.000 0.000 0
GGP var_13 C51 C49 O50 H50 -89.980 20.000 1
GGP CONST_12 C51 C49 C48 C47 0.000 0.000 0
GGP var_14 C3 C4 C5 O6 -60.000 20.000 3
GGP var_15 C4 C5 O7 C8 96.516 20.000 1
GGP var_16 C5 O7 C8 O9 -6.763 20.000 1
GGP var_17 O7 C8 C10 C18 -7.160 20.000 1
GGP CONST_13 C8 C10 C11 C12 180.000 0.000 0
GGP CONST_14 C8 C10 C18 C16 180.000 0.000 0
GGP CONST_15 C10 C18 C16 C14 0.000 0.000 0
GGP var_18 C18 C16 O17 H17 -94.602 20.000 1
GGP CONST_16 C18 C16 C14 C12 0.000 0.000 0
GGP var_19 C16 C14 O15 H15 -89.828 20.000 1
GGP CONST_17 C16 C14 C12 C11 0.000 0.000 0
GGP var_20 C14 C12 O13 H13 -89.991 20.000 1
GGP CONST_18 C14 C12 C11 C10 0.000 0.000 0
GGP var_21 C4 C5 O6 C1 60.000 20.000 1
GGP var_22 O56 C3 C2 C1 60.000 20.000 3
GGP var_23 C3 C2 O32 C33 149.375 20.000 1
GGP var_24 C2 O32 C33 O34 0.022 20.000 1
GGP var_25 O32 C33 C35 C43 -0.257 20.000 1
GGP CONST_19 C33 C35 C36 C37 180.000 0.000 0
GGP CONST_20 C33 C35 C43 C41 180.000 0.000 0
GGP CONST_21 C35 C43 C41 C39 0.000 0.000 0
GGP var_26 C43 C41 O42 H42 -89.723 20.000 1
GGP CONST_22 C43 C41 C39 C37 0.000 0.000 0
GGP var_27 C41 C39 O40 H40 -89.994 20.000 1
GGP CONST_23 C41 C39 C37 C36 0.000 0.000 0
GGP var_28 C39 C37 O38 H38 -90.020 20.000 1
GGP CONST_24 C39 C37 C36 C35 0.000 0.000 0
GGP var_29 C3 C2 C1 C30 180.000 20.000 3
GGP var_30 C2 C1 O6 C5 -60.000 20.000 1
GGP var_31 C2 C1 C30 O31 179.817 20.000 3
GGP var_32 C1 C30 O31 C19 179.999 20.000 1
GGP var_33 C30 O31 C19 C21 -179.981 20.000 1
GGP var_34 O31 C19 C21 C29 -0.002 20.000 1
GGP CONST_25 C19 C21 C22 C23 180.000 0.000 0
GGP CONST_26 C19 C21 C29 C27 180.000 0.000 0
GGP CONST_27 C21 C29 C27 C25 0.000 0.000 0
GGP var_35 C29 C27 O28 H28 90.039 20.000 1
GGP CONST_28 C29 C27 C25 C23 0.000 0.000 0
GGP var_36 C27 C25 O26 H26 89.977 20.000 1
GGP CONST_29 C27 C25 C23 C22 0.000 0.000 0
GGP var_37 C25 C23 O24 H24 -90.308 20.000 1
GGP CONST_30 C25 C23 C22 C21 0.000 0.000 0
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
GGP chir_01 C1 C2 O6 C30 negativ
GGP chir_02 C2 C1 C3 O32 positiv
GGP chir_03 C3 C2 C4 O56 negativ
GGP chir_04 C4 C3 C5 O44 negativ
GGP chir_05 C5 C4 O6 O7 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
GGP plan-1 C8 0.020
GGP plan-1 O7 0.020
GGP plan-1 O9 0.020
GGP plan-1 C10 0.020
GGP plan-2 C10 0.020
GGP plan-2 C8 0.020
GGP plan-2 C11 0.020
GGP plan-2 C18 0.020
GGP plan-2 C12 0.020
GGP plan-2 C14 0.020
GGP plan-2 C16 0.020
GGP plan-2 H11 0.020
GGP plan-2 O13 0.020
GGP plan-2 O15 0.020
GGP plan-2 O17 0.020
GGP plan-2 H18 0.020
GGP plan-3 C19 0.020
GGP plan-3 O20 0.020
GGP plan-3 C21 0.020
GGP plan-3 O31 0.020
GGP plan-4 C21 0.020
GGP plan-4 C19 0.020
GGP plan-4 C22 0.020
GGP plan-4 C29 0.020
GGP plan-4 C23 0.020
GGP plan-4 C25 0.020
GGP plan-4 C27 0.020
GGP plan-4 H22 0.020
GGP plan-4 O24 0.020
GGP plan-4 O26 0.020
GGP plan-4 O28 0.020
GGP plan-4 H29 0.020
GGP plan-5 C33 0.020
GGP plan-5 O32 0.020
GGP plan-5 O34 0.020
GGP plan-5 C35 0.020
GGP plan-6 C35 0.020
GGP plan-6 C33 0.020
GGP plan-6 C36 0.020
GGP plan-6 C43 0.020
GGP plan-6 C37 0.020
GGP plan-6 C39 0.020
GGP plan-6 C41 0.020
GGP plan-6 H36 0.020
GGP plan-6 O38 0.020
GGP plan-6 O40 0.020
GGP plan-6 O42 0.020
GGP plan-6 H43 0.020
GGP plan-7 C45 0.020
GGP plan-7 O44 0.020
GGP plan-7 O46 0.020
GGP plan-7 C47 0.020
GGP plan-8 C47 0.020
GGP plan-8 C45 0.020
GGP plan-8 C48 0.020
GGP plan-8 C55 0.020
GGP plan-8 C49 0.020
GGP plan-8 C51 0.020
GGP plan-8 C53 0.020
GGP plan-8 H48 0.020
GGP plan-8 O50 0.020
GGP plan-8 O52 0.020
GGP plan-8 O54 0.020
GGP plan-8 H55 0.020
GGP plan-9 C57 0.020
GGP plan-9 O56 0.020
GGP plan-9 O58 0.020
GGP plan-9 C59 0.020
GGP plan-10 C59 0.020
GGP plan-10 C57 0.020
GGP plan-10 C60 0.020
GGP plan-10 C67 0.020
GGP plan-10 C61 0.020
GGP plan-10 C63 0.020
GGP plan-10 C65 0.020
GGP plan-10 H60 0.020
GGP plan-10 O62 0.020
GGP plan-10 O64 0.020
GGP plan-10 O66 0.020
GGP plan-10 H67 0.020
# ------------------------------------------------------
|
