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
|
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
GDT GDT '(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z' non-polymer 81 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GDT
#
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
GDT O25 O O 0.000 0.000 0.000 0.000
GDT C24 C C 0.000 -0.851 0.237 -0.835
GDT C26 C C1 0.000 -1.700 -0.837 -1.371
GDT H26 H H 0.000 -2.342 -0.629 -2.210
GDT C27 C C1 0.000 -1.695 -2.055 -0.846
GDT H27 H H 0.000 -1.048 -2.294 -0.019
GDT C28 C CH1 0.000 -2.616 -3.105 -1.432
GDT H28 H H 0.000 -2.757 -3.922 -0.710
GDT C29 C CH3 0.000 -2.019 -3.655 -2.729
GDT H29B H H 0.000 -1.280 -4.378 -2.501
GDT H29A H H 0.000 -2.784 -4.104 -3.309
GDT H29 H H 0.000 -1.579 -2.864 -3.280
GDT N30 N NH1 0.000 -3.913 -2.452 -1.713
GDT HN30 H H 0.000 -4.675 -2.483 -1.051
GDT C31 C C 0.000 -4.032 -1.810 -2.902
GDT O32 O O 0.000 -3.227 -2.019 -3.785
GDT N23 N NH1 0.000 -1.041 1.503 -1.296
GDT HN23 H H 0.000 -0.452 2.264 -0.989
GDT C22 C CH2 0.000 -2.136 1.727 -2.260
GDT H22 H H 0.000 -1.971 1.117 -3.150
GDT H22A H H 0.000 -2.165 2.782 -2.543
GDT C21 C CH2 0.000 -3.464 1.335 -1.610
GDT H21 H H 0.000 -3.625 1.953 -0.724
GDT H21A H H 0.000 -3.423 0.284 -1.317
GDT C19 C CH1 0.000 -4.611 1.547 -2.596
GDT H19 H H 0.000 -4.509 2.535 -3.065
GDT O20 O OH1 0.000 -5.854 1.484 -1.895
GDT HO20 H H 0.000 -5.878 2.174 -1.219
GDT C18 C CH2 0.000 -4.583 0.468 -3.678
GDT H18 H H 0.000 -3.552 0.307 -3.998
GDT H18A H H 0.000 -5.180 0.800 -4.530
GDT C17 C CH1 0.000 -5.160 -0.840 -3.127
GDT H17 H H 0.000 -5.872 -1.262 -3.850
GDT N16 N NH1 0.000 -5.843 -0.579 -1.858
GDT HN16 H H 0.000 -5.309 -0.326 -1.039
GDT C15 C C 0.000 -7.186 -0.676 -1.783
GDT O33 O O 0.000 -7.834 -0.892 -2.784
GDT C14 C CH1 0.000 -7.880 -0.516 -0.455
GDT H14 H H 0.000 -7.492 0.376 0.056
GDT C34 C CH1 0.000 -7.619 -1.752 0.408
GDT H34 H H 0.000 -6.539 -1.856 0.583
GDT O35 O OH1 0.000 -8.108 -2.914 -0.263
GDT HO35 H H 0.000 -7.652 -3.011 -1.111
GDT C36 C CH3 0.000 -8.339 -1.597 1.749
GDT H36B H H 0.000 -8.064 -2.392 2.393
GDT H36A H H 0.000 -8.068 -0.674 2.193
GDT H36 H H 0.000 -9.387 -1.618 1.593
GDT N13 N NH1 0.000 -9.321 -0.367 -0.673
GDT HN13 H H 0.000 -9.747 -0.743 -1.508
GDT C12 C C 0.000 -10.078 0.272 0.242
GDT O37 O O 0.000 -9.564 0.726 1.248
GDT C1 C C1 0.000 -11.516 0.421 0.025
GDT H1 H H 0.000 -11.971 0.020 -0.864
GDT C2 C C1 0.000 -12.275 1.062 0.942
GDT H2 H H 0.000 -11.820 1.463 1.832
GDT C3 C C1 0.000 -13.714 1.211 0.725
GDT H3 H H 0.000 -14.169 0.810 -0.165
GDT C4 C C1 0.000 -14.464 1.843 1.630
GDT H4 H H 0.000 -14.009 2.244 2.520
GDT C5 C CH2 0.000 -15.946 1.997 1.407
GDT H5 H H 0.000 -16.235 1.456 0.503
GDT H5A H H 0.000 -16.187 3.055 1.289
GDT C6 C CH2 0.000 -16.705 1.429 2.608
GDT H6 H H 0.000 -16.413 1.971 3.511
GDT H6A H H 0.000 -16.460 0.371 2.725
GDT C7 C CH2 0.000 -18.210 1.585 2.382
GDT H7 H H 0.000 -18.499 1.044 1.478
GDT H7A H H 0.000 -18.452 2.643 2.264
GDT C8 C CH2 0.000 -18.968 1.017 3.583
GDT H8 H H 0.000 -18.676 1.558 4.486
GDT H8A H H 0.000 -18.724 -0.041 3.700
GDT C9 C CH2 0.000 -20.473 1.173 3.356
GDT H9 H H 0.000 -20.763 0.632 2.453
GDT H9A H H 0.000 -20.715 2.231 3.238
GDT C10 C CH2 0.000 -21.230 0.605 4.558
GDT H10 H H 0.000 -20.939 1.147 5.460
GDT H10A H H 0.000 -20.986 -0.453 4.675
GDT C11 C CH3 0.000 -22.736 0.761 4.331
GDT H11B H H 0.000 -23.265 0.368 5.161
GDT H11A H H 0.000 -22.975 1.787 4.217
GDT H11 H H 0.000 -23.021 0.236 3.454
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
GDT O25 n/a C24 START
GDT C24 O25 N23 .
GDT C26 C24 C27 .
GDT H26 C26 . .
GDT C27 C26 C28 .
GDT H27 C27 . .
GDT C28 C27 N30 .
GDT H28 C28 . .
GDT C29 C28 H29 .
GDT H29B C29 . .
GDT H29A C29 . .
GDT H29 C29 . .
GDT N30 C28 C31 .
GDT HN30 N30 . .
GDT C31 N30 O32 .
GDT O32 C31 . .
GDT N23 C24 C22 .
GDT HN23 N23 . .
GDT C22 N23 C21 .
GDT H22 C22 . .
GDT H22A C22 . .
GDT C21 C22 C19 .
GDT H21 C21 . .
GDT H21A C21 . .
GDT C19 C21 C18 .
GDT H19 C19 . .
GDT O20 C19 HO20 .
GDT HO20 O20 . .
GDT C18 C19 C17 .
GDT H18 C18 . .
GDT H18A C18 . .
GDT C17 C18 N16 .
GDT H17 C17 . .
GDT N16 C17 C15 .
GDT HN16 N16 . .
GDT C15 N16 C14 .
GDT O33 C15 . .
GDT C14 C15 N13 .
GDT H14 C14 . .
GDT C34 C14 C36 .
GDT H34 C34 . .
GDT O35 C34 HO35 .
GDT HO35 O35 . .
GDT C36 C34 H36 .
GDT H36B C36 . .
GDT H36A C36 . .
GDT H36 C36 . .
GDT N13 C14 C12 .
GDT HN13 N13 . .
GDT C12 N13 C1 .
GDT O37 C12 . .
GDT C1 C12 C2 .
GDT H1 C1 . .
GDT C2 C1 C3 .
GDT H2 C2 . .
GDT C3 C2 C4 .
GDT H3 C3 . .
GDT C4 C3 C5 .
GDT H4 C4 . .
GDT C5 C4 C6 .
GDT H5 C5 . .
GDT H5A C5 . .
GDT C6 C5 C7 .
GDT H6 C6 . .
GDT H6A C6 . .
GDT C7 C6 C8 .
GDT H7 C7 . .
GDT H7A C7 . .
GDT C8 C7 C9 .
GDT H8 C8 . .
GDT H8A C8 . .
GDT C9 C8 C10 .
GDT H9 C9 . .
GDT H9A C9 . .
GDT C10 C9 C11 .
GDT H10 C10 . .
GDT H10A C10 . .
GDT C11 C10 H11 .
GDT H11B C11 . .
GDT H11A C11 . .
GDT H11 C11 . END
GDT C17 C31 . 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
GDT C2 C1 double 1.330 0.020
GDT C1 C12 single 1.475 0.020
GDT C3 C2 single 1.460 0.020
GDT C4 C3 double 1.330 0.020
GDT C5 C4 single 1.510 0.020
GDT C6 C5 single 1.524 0.020
GDT C7 C6 single 1.524 0.020
GDT O37 C12 double 1.220 0.020
GDT C12 N13 single 1.330 0.020
GDT N13 C14 single 1.450 0.020
GDT C34 C14 single 1.524 0.020
GDT C14 C15 single 1.500 0.020
GDT C36 C34 single 1.524 0.020
GDT O35 C34 single 1.432 0.020
GDT O33 C15 double 1.220 0.020
GDT C15 N16 single 1.330 0.020
GDT N16 C17 single 1.450 0.020
GDT C17 C31 single 1.500 0.020
GDT C17 C18 single 1.524 0.020
GDT O32 C31 double 1.220 0.020
GDT C31 N30 single 1.330 0.020
GDT N30 C28 single 1.450 0.020
GDT C29 C28 single 1.524 0.020
GDT C28 C27 single 1.510 0.020
GDT C27 C26 double 1.330 0.020
GDT C26 C24 single 1.475 0.020
GDT C24 O25 double 1.220 0.020
GDT N23 C24 single 1.330 0.020
GDT C22 N23 single 1.450 0.020
GDT C21 C22 single 1.524 0.020
GDT C19 C21 single 1.524 0.020
GDT O20 C19 single 1.432 0.020
GDT C18 C19 single 1.524 0.020
GDT C8 C7 single 1.524 0.020
GDT C9 C8 single 1.524 0.020
GDT C10 C9 single 1.524 0.020
GDT C11 C10 single 1.513 0.020
GDT H1 C1 single 1.077 0.020
GDT H2 C2 single 1.077 0.020
GDT H3 C3 single 1.077 0.020
GDT H4 C4 single 1.077 0.020
GDT H5 C5 single 1.092 0.020
GDT H5A C5 single 1.092 0.020
GDT H6 C6 single 1.092 0.020
GDT H6A C6 single 1.092 0.020
GDT HN13 N13 single 1.010 0.020
GDT H14 C14 single 1.099 0.020
GDT H34 C34 single 1.099 0.020
GDT H36 C36 single 1.059 0.020
GDT H36A C36 single 1.059 0.020
GDT H36B C36 single 1.059 0.020
GDT HO35 O35 single 0.967 0.020
GDT HN16 N16 single 1.010 0.020
GDT H17 C17 single 1.099 0.020
GDT HN30 N30 single 1.010 0.020
GDT H28 C28 single 1.099 0.020
GDT H29 C29 single 1.059 0.020
GDT H29A C29 single 1.059 0.020
GDT H29B C29 single 1.059 0.020
GDT H27 C27 single 1.077 0.020
GDT H26 C26 single 1.077 0.020
GDT HN23 N23 single 1.010 0.020
GDT H22 C22 single 1.092 0.020
GDT H22A C22 single 1.092 0.020
GDT H21 C21 single 1.092 0.020
GDT H21A C21 single 1.092 0.020
GDT H19 C19 single 1.099 0.020
GDT HO20 O20 single 0.967 0.020
GDT H18 C18 single 1.092 0.020
GDT H18A C18 single 1.092 0.020
GDT H7 C7 single 1.092 0.020
GDT H7A C7 single 1.092 0.020
GDT H8 C8 single 1.092 0.020
GDT H8A C8 single 1.092 0.020
GDT H9 C9 single 1.092 0.020
GDT H9A C9 single 1.092 0.020
GDT H10 C10 single 1.092 0.020
GDT H10A C10 single 1.092 0.020
GDT H11 C11 single 1.059 0.020
GDT H11A C11 single 1.059 0.020
GDT H11B C11 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
GDT O25 C24 C26 120.500 3.000
GDT O25 C24 N23 123.000 3.000
GDT C26 C24 N23 120.000 3.000
GDT C24 C26 H26 120.000 3.000
GDT C24 C26 C27 120.000 3.000
GDT H26 C26 C27 120.000 3.000
GDT C26 C27 H27 120.000 3.000
GDT C26 C27 C28 120.000 3.000
GDT H27 C27 C28 120.000 3.000
GDT C27 C28 H28 108.810 3.000
GDT C27 C28 C29 109.470 3.000
GDT C27 C28 N30 111.600 3.000
GDT H28 C28 C29 108.340 3.000
GDT H28 C28 N30 108.550 3.000
GDT C29 C28 N30 110.000 3.000
GDT C28 C29 H29B 109.470 3.000
GDT C28 C29 H29A 109.470 3.000
GDT C28 C29 H29 109.470 3.000
GDT H29B C29 H29A 109.470 3.000
GDT H29B C29 H29 109.470 3.000
GDT H29A C29 H29 109.470 3.000
GDT C28 N30 HN30 118.500 3.000
GDT C28 N30 C31 121.500 3.000
GDT HN30 N30 C31 120.000 3.000
GDT N30 C31 O32 123.000 3.000
GDT N30 C31 C17 116.500 3.000
GDT O32 C31 C17 120.500 3.000
GDT C24 N23 HN23 120.000 3.000
GDT C24 N23 C22 121.500 3.000
GDT HN23 N23 C22 118.500 3.000
GDT N23 C22 H22 109.470 3.000
GDT N23 C22 H22A 109.470 3.000
GDT N23 C22 C21 112.000 3.000
GDT H22 C22 H22A 107.900 3.000
GDT H22 C22 C21 109.470 3.000
GDT H22A C22 C21 109.470 3.000
GDT C22 C21 H21 109.470 3.000
GDT C22 C21 H21A 109.470 3.000
GDT C22 C21 C19 111.000 3.000
GDT H21 C21 H21A 107.900 3.000
GDT H21 C21 C19 109.470 3.000
GDT H21A C21 C19 109.470 3.000
GDT C21 C19 H19 108.340 3.000
GDT C21 C19 O20 109.470 3.000
GDT C21 C19 C18 109.470 3.000
GDT H19 C19 O20 109.470 3.000
GDT H19 C19 C18 108.340 3.000
GDT O20 C19 C18 109.470 3.000
GDT C19 O20 HO20 109.470 3.000
GDT C19 C18 H18 109.470 3.000
GDT C19 C18 H18A 109.470 3.000
GDT C19 C18 C17 111.000 3.000
GDT H18 C18 H18A 107.900 3.000
GDT H18 C18 C17 109.470 3.000
GDT H18A C18 C17 109.470 3.000
GDT C18 C17 H17 108.340 3.000
GDT C18 C17 N16 110.000 3.000
GDT C18 C17 C31 109.470 3.000
GDT H17 C17 N16 108.550 3.000
GDT H17 C17 C31 108.810 3.000
GDT N16 C17 C31 111.600 3.000
GDT C17 N16 HN16 118.500 3.000
GDT C17 N16 C15 121.500 3.000
GDT HN16 N16 C15 120.000 3.000
GDT N16 C15 O33 123.000 3.000
GDT N16 C15 C14 116.500 3.000
GDT O33 C15 C14 120.500 3.000
GDT C15 C14 H14 108.810 3.000
GDT C15 C14 C34 109.470 3.000
GDT C15 C14 N13 111.600 3.000
GDT H14 C14 C34 108.340 3.000
GDT H14 C14 N13 108.550 3.000
GDT C34 C14 N13 110.000 3.000
GDT C14 C34 H34 108.340 3.000
GDT C14 C34 O35 109.470 3.000
GDT C14 C34 C36 111.000 3.000
GDT H34 C34 O35 109.470 3.000
GDT H34 C34 C36 108.340 3.000
GDT O35 C34 C36 109.470 3.000
GDT C34 O35 HO35 109.470 3.000
GDT C34 C36 H36B 109.470 3.000
GDT C34 C36 H36A 109.470 3.000
GDT C34 C36 H36 109.470 3.000
GDT H36B C36 H36A 109.470 3.000
GDT H36B C36 H36 109.470 3.000
GDT H36A C36 H36 109.470 3.000
GDT C14 N13 HN13 118.500 3.000
GDT C14 N13 C12 121.500 3.000
GDT HN13 N13 C12 120.000 3.000
GDT N13 C12 O37 123.000 3.000
GDT N13 C12 C1 120.000 3.000
GDT O37 C12 C1 120.500 3.000
GDT C12 C1 H1 120.000 3.000
GDT C12 C1 C2 120.000 3.000
GDT H1 C1 C2 120.000 3.000
GDT C1 C2 H2 120.000 3.000
GDT C1 C2 C3 120.000 3.000
GDT H2 C2 C3 120.000 3.000
GDT C2 C3 H3 120.000 3.000
GDT C2 C3 C4 120.000 3.000
GDT H3 C3 C4 120.000 3.000
GDT C3 C4 H4 120.000 3.000
GDT C3 C4 C5 120.000 3.000
GDT H4 C4 C5 120.000 3.000
GDT C4 C5 H5 109.470 3.000
GDT C4 C5 H5A 109.470 3.000
GDT C4 C5 C6 109.470 3.000
GDT H5 C5 H5A 107.900 3.000
GDT H5 C5 C6 109.470 3.000
GDT H5A C5 C6 109.470 3.000
GDT C5 C6 H6 109.470 3.000
GDT C5 C6 H6A 109.470 3.000
GDT C5 C6 C7 111.000 3.000
GDT H6 C6 H6A 107.900 3.000
GDT H6 C6 C7 109.470 3.000
GDT H6A C6 C7 109.470 3.000
GDT C6 C7 H7 109.470 3.000
GDT C6 C7 H7A 109.470 3.000
GDT C6 C7 C8 111.000 3.000
GDT H7 C7 H7A 107.900 3.000
GDT H7 C7 C8 109.470 3.000
GDT H7A C7 C8 109.470 3.000
GDT C7 C8 H8 109.470 3.000
GDT C7 C8 H8A 109.470 3.000
GDT C7 C8 C9 111.000 3.000
GDT H8 C8 H8A 107.900 3.000
GDT H8 C8 C9 109.470 3.000
GDT H8A C8 C9 109.470 3.000
GDT C8 C9 H9 109.470 3.000
GDT C8 C9 H9A 109.470 3.000
GDT C8 C9 C10 111.000 3.000
GDT H9 C9 H9A 107.900 3.000
GDT H9 C9 C10 109.470 3.000
GDT H9A C9 C10 109.470 3.000
GDT C9 C10 H10 109.470 3.000
GDT C9 C10 H10A 109.470 3.000
GDT C9 C10 C11 111.000 3.000
GDT H10 C10 H10A 107.900 3.000
GDT H10 C10 C11 109.470 3.000
GDT H10A C10 C11 109.470 3.000
GDT C10 C11 H11B 109.470 3.000
GDT C10 C11 H11A 109.470 3.000
GDT C10 C11 H11 109.470 3.000
GDT H11B C11 H11A 109.470 3.000
GDT H11B C11 H11 109.470 3.000
GDT H11A C11 H11 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
GDT var_1 O25 C24 C26 C27 9.036 20.000 1
GDT CONST_1 C24 C26 C27 C28 178.799 0.000 0
GDT var_2 C26 C27 C28 N30 -41.209 20.000 1
GDT var_3 C27 C28 C29 H29 -39.591 20.000 3
GDT var_4 C27 C28 N30 C31 85.136 20.000 3
GDT CONST_2 C28 N30 C31 O32 0.000 0.000 0
GDT CONST_3 O25 C24 N23 C22 180.000 0.000 0
GDT var_5 C24 N23 C22 C21 60.297 20.000 3
GDT var_6 N23 C22 C21 C19 -179.443 20.000 3
GDT var_7 C22 C21 C19 C18 73.234 20.000 3
GDT var_8 C21 C19 O20 HO20 60.029 20.000 1
GDT var_9 C21 C19 C18 C17 77.858 20.000 3
GDT var_10 C19 C18 C17 N16 13.257 20.000 3
GDT var_11 C18 C17 C31 N30 129.856 20.000 3
GDT var_12 C18 C17 N16 C15 110.732 20.000 3
GDT CONST_4 C17 N16 C15 C14 180.000 0.000 0
GDT var_13 N16 C15 C14 N13 167.591 20.000 3
GDT var_14 C15 C14 C34 C36 -179.260 20.000 3
GDT var_15 C14 C34 O35 HO35 60.005 20.000 1
GDT var_16 C14 C34 C36 H36 67.011 20.000 3
GDT var_17 C15 C14 N13 C12 -154.992 20.000 3
GDT CONST_5 C14 N13 C12 C1 180.000 0.000 0
GDT var_18 N13 C12 C1 C2 -179.976 20.000 1
GDT CONST_6 C12 C1 C2 C3 179.989 0.000 0
GDT var_19 C1 C2 C3 C4 179.971 20.000 1
GDT CONST_7 C2 C3 C4 C5 179.991 0.000 0
GDT var_20 C3 C4 C5 C6 125.000 20.000 1
GDT var_21 C4 C5 C6 C7 -179.976 20.000 3
GDT var_22 C5 C6 C7 C8 179.992 20.000 3
GDT var_23 C6 C7 C8 C9 179.980 20.000 3
GDT var_24 C7 C8 C9 C10 -179.984 20.000 3
GDT var_25 C8 C9 C10 C11 -179.964 20.000 3
GDT var_26 C9 C10 C11 H11 59.967 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
GDT chir_01 C14 N13 C34 C15 negativ
GDT chir_02 C34 C14 C36 O35 negativ
GDT chir_03 C17 N16 C31 C18 positiv
GDT chir_04 C28 N30 C29 C27 negativ
GDT chir_05 C19 C21 O20 C18 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
GDT plan-1 C1 0.020
GDT plan-1 C2 0.020
GDT plan-1 C12 0.020
GDT plan-1 H1 0.020
GDT plan-1 C3 0.020
GDT plan-1 H2 0.020
GDT plan-1 H3 0.020
GDT plan-2 C3 0.020
GDT plan-2 C2 0.020
GDT plan-2 C4 0.020
GDT plan-2 H3 0.020
GDT plan-2 C5 0.020
GDT plan-2 H4 0.020
GDT plan-2 H2 0.020
GDT plan-3 C12 0.020
GDT plan-3 C1 0.020
GDT plan-3 O37 0.020
GDT plan-3 N13 0.020
GDT plan-3 H1 0.020
GDT plan-3 HN13 0.020
GDT plan-4 N13 0.020
GDT plan-4 C12 0.020
GDT plan-4 C14 0.020
GDT plan-4 HN13 0.020
GDT plan-5 C15 0.020
GDT plan-5 C14 0.020
GDT plan-5 O33 0.020
GDT plan-5 N16 0.020
GDT plan-5 HN16 0.020
GDT plan-6 N16 0.020
GDT plan-6 C15 0.020
GDT plan-6 C17 0.020
GDT plan-6 HN16 0.020
GDT plan-7 C31 0.020
GDT plan-7 C17 0.020
GDT plan-7 O32 0.020
GDT plan-7 N30 0.020
GDT plan-7 HN30 0.020
GDT plan-8 N30 0.020
GDT plan-8 C31 0.020
GDT plan-8 C28 0.020
GDT plan-8 HN30 0.020
GDT plan-9 C27 0.020
GDT plan-9 C28 0.020
GDT plan-9 C26 0.020
GDT plan-9 H27 0.020
GDT plan-9 C24 0.020
GDT plan-9 H26 0.020
GDT plan-10 C24 0.020
GDT plan-10 C26 0.020
GDT plan-10 O25 0.020
GDT plan-10 N23 0.020
GDT plan-10 H26 0.020
GDT plan-10 HN23 0.020
GDT plan-11 N23 0.020
GDT plan-11 C24 0.020
GDT plan-11 C22 0.020
GDT plan-11 HN23 0.020
# ------------------------------------------------------
|
