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
|
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
2G0 2G0 '(2S)-1-[(2S)-6-amino-2-({[(2S,3S,4R,' non-polymer 83 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2G0
#
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
2G0 O9 O O 0.000 0.000 0.000 0.000
2G0 C21 C C 0.000 -0.053 -0.850 0.862
2G0 N5 N NH2 0.000 0.735 -0.756 1.951
2G0 HN5A H H 0.000 1.374 0.024 2.054
2G0 HN5 H H 0.000 0.695 -1.464 2.675
2G0 C20 C CH1 0.000 -1.002 -2.013 0.717
2G0 H20 H H 0.000 -1.709 -2.017 1.558
2G0 C22 C CH2 0.000 -0.207 -3.320 0.713
2G0 H22 H H 0.000 0.412 -3.372 1.610
2G0 H22A H H 0.000 0.432 -3.355 -0.172
2G0 C23 C CH1 0.000 -1.176 -4.504 0.690
2G0 H23 H H 0.000 -1.859 -4.403 -0.165
2G0 C25 C CH3 0.000 -1.985 -4.526 1.989
2G0 H25B H H 0.000 -2.533 -3.624 2.080
2G0 H25A H H 0.000 -2.656 -5.346 1.974
2G0 H25 H H 0.000 -1.328 -4.624 2.814
2G0 C24 C CH3 0.000 -0.386 -5.808 0.560
2G0 H24B H H 0.000 -1.056 -6.629 0.545
2G0 H24A H H 0.000 0.174 -5.794 -0.339
2G0 H24 H H 0.000 0.273 -5.907 1.384
2G0 N4 N NH1 0.000 -1.740 -1.886 -0.542
2G0 HN4 H H 0.000 -1.412 -2.361 -1.370
2G0 C16 C C 0.000 -2.858 -1.134 -0.595
2G0 O8 O O 0.000 -3.252 -0.563 0.400
2G0 C15 C CH1 0.000 -3.618 -1.003 -1.889
2G0 H15 H H 0.000 -3.936 -1.996 -2.238
2G0 C17 C CH2 0.000 -2.726 -0.332 -2.956
2G0 H17 H H 0.000 -2.905 -0.724 -3.959
2G0 H17A H H 0.000 -1.662 -0.408 -2.721
2G0 C18 C CH2 0.000 -3.167 1.153 -2.892
2G0 H18 H H 0.000 -3.020 1.687 -3.833
2G0 H18A H H 0.000 -2.693 1.709 -2.081
2G0 C19 C CH2 0.000 -4.686 1.013 -2.608
2G0 H19 H H 0.000 -5.252 0.811 -3.519
2G0 H19A H H 0.000 -5.090 1.903 -2.120
2G0 N3 N N 0.000 -4.792 -0.140 -1.696
2G0 C10 C C 0.000 -5.799 -0.366 -0.829
2G0 O7 O O 0.000 -5.830 -1.397 -0.191
2G0 C9 C CH1 0.000 -6.889 0.661 -0.655
2G0 H9 H H 0.000 -7.152 1.085 -1.633
2G0 C11 C CH2 0.000 -6.394 1.776 0.269
2G0 H11 H H 0.000 -5.452 2.174 -0.115
2G0 H11A H H 0.000 -6.236 1.374 1.272
2G0 C12 C CH2 0.000 -7.438 2.893 0.323
2G0 H12 H H 0.000 -8.379 2.492 0.706
2G0 H12A H H 0.000 -7.595 3.292 -0.681
2G0 C13 C CH2 0.000 -6.944 4.008 1.247
2G0 H13 H H 0.000 -6.002 4.407 0.863
2G0 H13A H H 0.000 -6.786 3.606 2.250
2G0 C14 C CH2 0.000 -7.988 5.125 1.301
2G0 H14 H H 0.000 -8.929 4.725 1.683
2G0 H14A H H 0.000 -8.145 5.525 0.297
2G0 N2 N NH2 0.000 -7.513 6.196 2.188
2G0 HN2A H H 0.000 -6.614 6.117 2.651
2G0 HN2 H H 0.000 -8.080 7.021 2.344
2G0 N1 N NH1 0.000 -8.069 0.025 -0.064
2G0 HN1 H H 0.000 -7.967 -0.811 0.493
2G0 C8 C C 0.000 -9.292 0.556 -0.265
2G0 O6 O O 0.000 -9.414 1.561 -0.935
2G0 C7 C CH2 0.000 -10.506 -0.097 0.342
2G0 H7 H H 0.000 -10.401 -0.119 1.428
2G0 H7A H H 0.000 -10.595 -1.118 -0.035
2G0 C1 C CH1 0.000 -11.756 0.699 -0.036
2G0 H1 H H 0.000 -11.812 0.797 -1.129
2G0 O5 O O2 0.000 -11.691 1.999 0.556
2G0 C5 C CH1 0.000 -12.804 2.839 0.245
2G0 H5 H H 0.000 -12.667 3.820 0.720
2G0 C6 C CH3 0.000 -12.901 3.015 -1.272
2G0 H6B H H 0.000 -12.085 3.597 -1.614
2G0 H6A H H 0.000 -12.877 2.065 -1.741
2G0 H6 H H 0.000 -13.809 3.504 -1.515
2G0 C4 C CH1 0.000 -14.091 2.194 0.767
2G0 H4 H H 0.000 -14.040 2.105 1.861
2G0 O4 O OH1 0.000 -15.211 3.003 0.405
2G0 HO4 H H 0.000 -15.114 3.881 0.798
2G0 C3 C CH1 0.000 -14.243 0.802 0.146
2G0 H3 H H 0.000 -15.135 0.311 0.558
2G0 O3 O OH1 0.000 -14.377 0.923 -1.272
2G0 HO3 H H 0.000 -15.161 1.449 -1.478
2G0 C2 C CH1 0.000 -13.000 -0.032 0.474
2G0 H2 H H 0.000 -13.077 -1.013 -0.014
2G0 O2 O OH1 0.000 -12.905 -0.207 1.889
2G0 HO2 H H 0.000 -13.692 -0.669 2.210
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
2G0 O9 n/a C21 START
2G0 C21 O9 C20 .
2G0 N5 C21 HN5 .
2G0 HN5A N5 . .
2G0 HN5 N5 . .
2G0 C20 C21 N4 .
2G0 H20 C20 . .
2G0 C22 C20 C23 .
2G0 H22 C22 . .
2G0 H22A C22 . .
2G0 C23 C22 C24 .
2G0 H23 C23 . .
2G0 C25 C23 H25 .
2G0 H25B C25 . .
2G0 H25A C25 . .
2G0 H25 C25 . .
2G0 C24 C23 H24 .
2G0 H24B C24 . .
2G0 H24A C24 . .
2G0 H24 C24 . .
2G0 N4 C20 C16 .
2G0 HN4 N4 . .
2G0 C16 N4 C15 .
2G0 O8 C16 . .
2G0 C15 C16 C17 .
2G0 H15 C15 . .
2G0 C17 C15 C18 .
2G0 H17 C17 . .
2G0 H17A C17 . .
2G0 C18 C17 C19 .
2G0 H18 C18 . .
2G0 H18A C18 . .
2G0 C19 C18 N3 .
2G0 H19 C19 . .
2G0 H19A C19 . .
2G0 N3 C19 C10 .
2G0 C10 N3 C9 .
2G0 O7 C10 . .
2G0 C9 C10 N1 .
2G0 H9 C9 . .
2G0 C11 C9 C12 .
2G0 H11 C11 . .
2G0 H11A C11 . .
2G0 C12 C11 C13 .
2G0 H12 C12 . .
2G0 H12A C12 . .
2G0 C13 C12 C14 .
2G0 H13 C13 . .
2G0 H13A C13 . .
2G0 C14 C13 N2 .
2G0 H14 C14 . .
2G0 H14A C14 . .
2G0 N2 C14 HN2 .
2G0 HN2A N2 . .
2G0 HN2 N2 . .
2G0 N1 C9 C8 .
2G0 HN1 N1 . .
2G0 C8 N1 C7 .
2G0 O6 C8 . .
2G0 C7 C8 C1 .
2G0 H7 C7 . .
2G0 H7A C7 . .
2G0 C1 C7 O5 .
2G0 H1 C1 . .
2G0 O5 C1 C5 .
2G0 C5 O5 C4 .
2G0 H5 C5 . .
2G0 C6 C5 H6 .
2G0 H6B C6 . .
2G0 H6A C6 . .
2G0 H6 C6 . .
2G0 C4 C5 C3 .
2G0 H4 C4 . .
2G0 O4 C4 HO4 .
2G0 HO4 O4 . .
2G0 C3 C4 C2 .
2G0 H3 C3 . .
2G0 O3 C3 HO3 .
2G0 HO3 O3 . .
2G0 C2 C3 O2 .
2G0 H2 C2 . .
2G0 O2 C2 HO2 .
2G0 HO2 O2 . END
2G0 C1 C2 . ADD
2G0 N3 C15 . 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
2G0 C1 C2 single 1.524 0.020
2G0 O5 C1 single 1.426 0.020
2G0 C1 C7 single 1.524 0.020
2G0 O2 C2 single 1.432 0.020
2G0 C2 C3 single 1.524 0.020
2G0 O3 C3 single 1.432 0.020
2G0 C3 C4 single 1.524 0.020
2G0 O4 C4 single 1.432 0.020
2G0 C4 C5 single 1.524 0.020
2G0 C5 O5 single 1.426 0.020
2G0 C6 C5 single 1.524 0.020
2G0 C7 C8 single 1.510 0.020
2G0 O6 C8 double 1.220 0.020
2G0 C8 N1 single 1.330 0.020
2G0 N1 C9 single 1.450 0.020
2G0 C9 C10 single 1.500 0.020
2G0 C11 C9 single 1.524 0.020
2G0 O7 C10 double 1.220 0.020
2G0 C10 N3 single 1.330 0.020
2G0 C12 C11 single 1.524 0.020
2G0 C13 C12 single 1.524 0.020
2G0 C14 C13 single 1.524 0.020
2G0 N2 C14 single 1.450 0.020
2G0 N3 C15 single 1.455 0.020
2G0 N3 C19 single 1.455 0.020
2G0 C15 C16 single 1.500 0.020
2G0 C17 C15 single 1.524 0.020
2G0 O8 C16 double 1.220 0.020
2G0 C16 N4 single 1.330 0.020
2G0 C18 C17 single 1.524 0.020
2G0 C19 C18 single 1.524 0.020
2G0 N4 C20 single 1.450 0.020
2G0 C20 C21 single 1.500 0.020
2G0 C22 C20 single 1.524 0.020
2G0 C21 O9 double 1.220 0.020
2G0 N5 C21 single 1.332 0.020
2G0 C23 C22 single 1.524 0.020
2G0 C24 C23 single 1.524 0.020
2G0 C25 C23 single 1.524 0.020
2G0 H1 C1 single 1.099 0.020
2G0 H2 C2 single 1.099 0.020
2G0 HO2 O2 single 0.967 0.020
2G0 H3 C3 single 1.099 0.020
2G0 HO3 O3 single 0.967 0.020
2G0 H4 C4 single 1.099 0.020
2G0 HO4 O4 single 0.967 0.020
2G0 H5 C5 single 1.099 0.020
2G0 H6 C6 single 1.059 0.020
2G0 H6A C6 single 1.059 0.020
2G0 H6B C6 single 1.059 0.020
2G0 H7 C7 single 1.092 0.020
2G0 H7A C7 single 1.092 0.020
2G0 HN1 N1 single 1.010 0.020
2G0 H9 C9 single 1.099 0.020
2G0 H11 C11 single 1.092 0.020
2G0 H11A C11 single 1.092 0.020
2G0 H12 C12 single 1.092 0.020
2G0 H12A C12 single 1.092 0.020
2G0 H13 C13 single 1.092 0.020
2G0 H13A C13 single 1.092 0.020
2G0 H14 C14 single 1.092 0.020
2G0 H14A C14 single 1.092 0.020
2G0 HN2 N2 single 1.010 0.020
2G0 HN2A N2 single 1.010 0.020
2G0 H15 C15 single 1.099 0.020
2G0 H17 C17 single 1.092 0.020
2G0 H17A C17 single 1.092 0.020
2G0 H18 C18 single 1.092 0.020
2G0 H18A C18 single 1.092 0.020
2G0 H19 C19 single 1.092 0.020
2G0 H19A C19 single 1.092 0.020
2G0 HN4 N4 single 1.010 0.020
2G0 H20 C20 single 1.099 0.020
2G0 H22 C22 single 1.092 0.020
2G0 H22A C22 single 1.092 0.020
2G0 H23 C23 single 1.099 0.020
2G0 H24 C24 single 1.059 0.020
2G0 H24A C24 single 1.059 0.020
2G0 H24B C24 single 1.059 0.020
2G0 H25 C25 single 1.059 0.020
2G0 H25A C25 single 1.059 0.020
2G0 H25B C25 single 1.059 0.020
2G0 HN5 N5 single 1.010 0.020
2G0 HN5A N5 single 1.010 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
2G0 O9 C21 N5 123.000 3.000
2G0 O9 C21 C20 120.500 3.000
2G0 N5 C21 C20 120.000 3.000
2G0 C21 N5 HN5A 120.000 3.000
2G0 C21 N5 HN5 120.000 3.000
2G0 HN5A N5 HN5 120.000 3.000
2G0 C21 C20 H20 108.810 3.000
2G0 C21 C20 C22 109.470 3.000
2G0 C21 C20 N4 111.600 3.000
2G0 H20 C20 C22 108.340 3.000
2G0 H20 C20 N4 108.550 3.000
2G0 C22 C20 N4 110.000 3.000
2G0 C20 C22 H22 109.470 3.000
2G0 C20 C22 H22A 109.470 3.000
2G0 C20 C22 C23 111.000 3.000
2G0 H22 C22 H22A 107.900 3.000
2G0 H22 C22 C23 109.470 3.000
2G0 H22A C22 C23 109.470 3.000
2G0 C22 C23 H23 108.340 3.000
2G0 C22 C23 C25 111.000 3.000
2G0 C22 C23 C24 111.000 3.000
2G0 H23 C23 C25 108.340 3.000
2G0 H23 C23 C24 108.340 3.000
2G0 C25 C23 C24 111.000 3.000
2G0 C23 C25 H25B 109.470 3.000
2G0 C23 C25 H25A 109.470 3.000
2G0 C23 C25 H25 109.470 3.000
2G0 H25B C25 H25A 109.470 3.000
2G0 H25B C25 H25 109.470 3.000
2G0 H25A C25 H25 109.470 3.000
2G0 C23 C24 H24B 109.470 3.000
2G0 C23 C24 H24A 109.470 3.000
2G0 C23 C24 H24 109.470 3.000
2G0 H24B C24 H24A 109.470 3.000
2G0 H24B C24 H24 109.470 3.000
2G0 H24A C24 H24 109.470 3.000
2G0 C20 N4 HN4 118.500 3.000
2G0 C20 N4 C16 121.500 3.000
2G0 HN4 N4 C16 120.000 3.000
2G0 N4 C16 O8 123.000 3.000
2G0 N4 C16 C15 116.500 3.000
2G0 O8 C16 C15 120.500 3.000
2G0 C16 C15 H15 108.810 3.000
2G0 C16 C15 C17 109.470 3.000
2G0 C16 C15 N3 111.600 3.000
2G0 H15 C15 C17 108.340 3.000
2G0 H15 C15 N3 109.470 3.000
2G0 C17 C15 N3 105.000 3.000
2G0 C15 C17 H17 109.470 3.000
2G0 C15 C17 H17A 109.470 3.000
2G0 C15 C17 C18 111.000 3.000
2G0 H17 C17 H17A 107.900 3.000
2G0 H17 C17 C18 109.470 3.000
2G0 H17A C17 C18 109.470 3.000
2G0 C17 C18 H18 109.470 3.000
2G0 C17 C18 H18A 109.470 3.000
2G0 C17 C18 C19 111.000 3.000
2G0 H18 C18 H18A 107.900 3.000
2G0 H18 C18 C19 109.470 3.000
2G0 H18A C18 C19 109.470 3.000
2G0 C18 C19 H19 109.470 3.000
2G0 C18 C19 H19A 109.470 3.000
2G0 C18 C19 N3 105.000 3.000
2G0 H19 C19 H19A 107.900 3.000
2G0 H19 C19 N3 109.470 3.000
2G0 H19A C19 N3 109.470 3.000
2G0 C19 N3 C10 127.000 3.000
2G0 C19 N3 C15 112.000 3.000
2G0 C10 N3 C15 121.000 3.000
2G0 N3 C10 O7 123.000 3.000
2G0 N3 C10 C9 116.500 3.000
2G0 O7 C10 C9 120.500 3.000
2G0 C10 C9 H9 108.810 3.000
2G0 C10 C9 C11 109.470 3.000
2G0 C10 C9 N1 111.600 3.000
2G0 H9 C9 C11 108.340 3.000
2G0 H9 C9 N1 108.550 3.000
2G0 C11 C9 N1 110.000 3.000
2G0 C9 C11 H11 109.470 3.000
2G0 C9 C11 H11A 109.470 3.000
2G0 C9 C11 C12 111.000 3.000
2G0 H11 C11 H11A 107.900 3.000
2G0 H11 C11 C12 109.470 3.000
2G0 H11A C11 C12 109.470 3.000
2G0 C11 C12 H12 109.470 3.000
2G0 C11 C12 H12A 109.470 3.000
2G0 C11 C12 C13 111.000 3.000
2G0 H12 C12 H12A 107.900 3.000
2G0 H12 C12 C13 109.470 3.000
2G0 H12A C12 C13 109.470 3.000
2G0 C12 C13 H13 109.470 3.000
2G0 C12 C13 H13A 109.470 3.000
2G0 C12 C13 C14 111.000 3.000
2G0 H13 C13 H13A 107.900 3.000
2G0 H13 C13 C14 109.470 3.000
2G0 H13A C13 C14 109.470 3.000
2G0 C13 C14 H14 109.470 3.000
2G0 C13 C14 H14A 109.470 3.000
2G0 C13 C14 N2 109.470 3.000
2G0 H14 C14 H14A 107.900 3.000
2G0 H14 C14 N2 109.470 3.000
2G0 H14A C14 N2 109.470 3.000
2G0 C14 N2 HN2A 120.000 3.000
2G0 C14 N2 HN2 120.000 3.000
2G0 HN2A N2 HN2 120.000 3.000
2G0 C9 N1 HN1 118.500 3.000
2G0 C9 N1 C8 121.500 3.000
2G0 HN1 N1 C8 120.000 3.000
2G0 N1 C8 O6 123.000 3.000
2G0 N1 C8 C7 116.500 3.000
2G0 O6 C8 C7 120.500 3.000
2G0 C8 C7 H7 109.470 3.000
2G0 C8 C7 H7A 109.470 3.000
2G0 C8 C7 C1 109.470 3.000
2G0 H7 C7 H7A 107.900 3.000
2G0 H7 C7 C1 109.470 3.000
2G0 H7A C7 C1 109.470 3.000
2G0 C7 C1 H1 108.340 3.000
2G0 C7 C1 O5 109.470 3.000
2G0 C7 C1 C2 111.000 3.000
2G0 H1 C1 O5 109.470 3.000
2G0 H1 C1 C2 108.340 3.000
2G0 O5 C1 C2 109.470 3.000
2G0 C1 O5 C5 111.800 3.000
2G0 O5 C5 H5 109.470 3.000
2G0 O5 C5 C6 109.470 3.000
2G0 O5 C5 C4 109.470 3.000
2G0 H5 C5 C6 108.340 3.000
2G0 H5 C5 C4 108.340 3.000
2G0 C6 C5 C4 111.000 3.000
2G0 C5 C6 H6B 109.470 3.000
2G0 C5 C6 H6A 109.470 3.000
2G0 C5 C6 H6 109.470 3.000
2G0 H6B C6 H6A 109.470 3.000
2G0 H6B C6 H6 109.470 3.000
2G0 H6A C6 H6 109.470 3.000
2G0 C5 C4 H4 108.340 3.000
2G0 C5 C4 O4 109.470 3.000
2G0 C5 C4 C3 111.000 3.000
2G0 H4 C4 O4 109.470 3.000
2G0 H4 C4 C3 108.340 3.000
2G0 O4 C4 C3 109.470 3.000
2G0 C4 O4 HO4 109.470 3.000
2G0 C4 C3 H3 108.340 3.000
2G0 C4 C3 O3 109.470 3.000
2G0 C4 C3 C2 111.000 3.000
2G0 H3 C3 O3 109.470 3.000
2G0 H3 C3 C2 108.340 3.000
2G0 O3 C3 C2 109.470 3.000
2G0 C3 O3 HO3 109.470 3.000
2G0 C3 C2 H2 108.340 3.000
2G0 C3 C2 O2 109.470 3.000
2G0 C3 C2 C1 111.000 3.000
2G0 H2 C2 O2 109.470 3.000
2G0 H2 C2 C1 108.340 3.000
2G0 O2 C2 C1 109.470 3.000
2G0 C2 O2 HO2 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
2G0 CONST_1 O9 C21 N5 HN5 180.000 0.000 0
2G0 var_1 O9 C21 C20 N4 0.032 20.000 3
2G0 var_2 C21 C20 C22 C23 175.017 20.000 3
2G0 var_3 C20 C22 C23 C24 174.992 20.000 3
2G0 var_4 C22 C23 C25 H25 -59.982 20.000 3
2G0 var_5 C22 C23 C24 H24 59.981 20.000 3
2G0 var_6 C21 C20 N4 C16 -85.008 20.000 3
2G0 CONST_2 C20 N4 C16 C15 180.000 0.000 0
2G0 var_7 N4 C16 C15 C17 -62.232 20.000 3
2G0 var_8 C16 C15 C17 C18 -90.000 20.000 3
2G0 var_9 C15 C17 C18 C19 -30.000 20.000 3
2G0 var_10 C17 C18 C19 N3 30.000 20.000 3
2G0 var_11 C18 C19 N3 C10 150.000 20.000 1
2G0 var_12 C19 N3 C15 C16 120.000 20.000 3
2G0 CONST_3 C19 N3 C10 C9 0.000 0.000 0
2G0 var_13 N3 C10 C9 N1 160.074 20.000 3
2G0 var_14 C10 C9 C11 C12 173.788 20.000 3
2G0 var_15 C9 C11 C12 C13 179.989 20.000 3
2G0 var_16 C11 C12 C13 C14 180.000 20.000 3
2G0 var_17 C12 C13 C14 N2 179.991 20.000 3
2G0 var_18 C13 C14 N2 HN2 -179.980 20.000 1
2G0 var_19 C10 C9 N1 C8 -155.001 20.000 3
2G0 CONST_4 C9 N1 C8 C7 180.000 0.000 0
2G0 var_20 N1 C8 C7 C1 179.997 20.000 3
2G0 var_21 C8 C7 C1 O5 -65.014 20.000 3
2G0 var_22 C7 C1 C2 C3 180.000 20.000 3
2G0 var_23 C7 C1 O5 C5 180.000 20.000 1
2G0 var_24 C1 O5 C5 C4 60.000 20.000 1
2G0 var_25 O5 C5 C6 H6 170.940 20.000 3
2G0 var_26 O5 C5 C4 C3 -60.000 20.000 3
2G0 var_27 C5 C4 O4 HO4 -60.347 20.000 1
2G0 var_28 C5 C4 C3 C2 60.000 20.000 3
2G0 var_29 C4 C3 O3 HO3 -60.367 20.000 1
2G0 var_30 C4 C3 C2 O2 60.000 20.000 3
2G0 var_31 C3 C2 O2 HO2 60.345 20.000 1
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
2G0 chir_01 C1 C2 O5 C7 negativ
2G0 chir_02 C2 C1 O2 C3 negativ
2G0 chir_03 C3 C2 O3 C4 positiv
2G0 chir_04 C4 C3 O4 C5 positiv
2G0 chir_05 C5 C4 O5 C6 negativ
2G0 chir_06 C9 N1 C10 C11 positiv
2G0 chir_07 C15 N3 C16 C17 positiv
2G0 chir_08 C20 N4 C21 C22 positiv
2G0 chir_09 C23 C22 C24 C25 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
2G0 plan-1 C8 0.020
2G0 plan-1 C7 0.020
2G0 plan-1 O6 0.020
2G0 plan-1 N1 0.020
2G0 plan-1 HN1 0.020
2G0 plan-2 N1 0.020
2G0 plan-2 C8 0.020
2G0 plan-2 C9 0.020
2G0 plan-2 HN1 0.020
2G0 plan-3 C10 0.020
2G0 plan-3 C9 0.020
2G0 plan-3 O7 0.020
2G0 plan-3 N3 0.020
2G0 plan-4 N2 0.020
2G0 plan-4 C14 0.020
2G0 plan-4 HN2 0.020
2G0 plan-4 HN2A 0.020
2G0 plan-5 N3 0.020
2G0 plan-5 C10 0.020
2G0 plan-5 C15 0.020
2G0 plan-5 C19 0.020
2G0 plan-6 C16 0.020
2G0 plan-6 C15 0.020
2G0 plan-6 O8 0.020
2G0 plan-6 N4 0.020
2G0 plan-6 HN4 0.020
2G0 plan-7 N4 0.020
2G0 plan-7 C16 0.020
2G0 plan-7 C20 0.020
2G0 plan-7 HN4 0.020
2G0 plan-8 C21 0.020
2G0 plan-8 C20 0.020
2G0 plan-8 O9 0.020
2G0 plan-8 N5 0.020
2G0 plan-8 HN5A 0.020
2G0 plan-8 HN5 0.020
2G0 plan-9 N5 0.020
2G0 plan-9 C21 0.020
2G0 plan-9 HN5 0.020
2G0 plan-9 HN5A 0.020
# ------------------------------------------------------
|
