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
|
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
AM6 AM6 '2-methyl-N-{4-methyl-3-[(2-{[4-(4-me' non-polymer 76 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AM6
#
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
AM6 O1 O O 0.000 0.000 0.000 0.000
AM6 C7 C C 0.000 1.073 0.098 -0.564
AM6 C14 C CR6 0.000 1.812 -1.118 -0.962
AM6 C16 C CR6 0.000 1.243 -2.379 -0.770
AM6 C27 C CH3 0.000 -0.127 -2.503 -0.156
AM6 H27B H H 0.000 -0.238 -3.467 0.268
AM6 H27A H H 0.000 -0.243 -1.770 0.600
AM6 H27 H H 0.000 -0.864 -2.359 -0.903
AM6 C17 C CR6 0.000 1.936 -3.509 -1.150
AM6 C20 C CT 0.000 1.321 -4.870 -0.950
AM6 F2 F F 0.000 0.126 -4.953 -1.672
AM6 F3 F F 0.000 1.059 -5.068 0.410
AM6 F1 F F 0.000 2.207 -5.853 -1.402
AM6 C18 C CR16 0.000 3.197 -3.397 -1.709
AM6 H18 H H 0.000 3.739 -4.288 -2.001
AM6 C19 C CR16 0.000 3.769 -2.152 -1.896
AM6 H19 H H 0.000 4.756 -2.071 -2.335
AM6 C15 C CR16 0.000 3.084 -1.011 -1.526
AM6 H15 H H 0.000 3.533 -0.037 -1.674
AM6 N3 N NH1 0.000 1.588 1.316 -0.825
AM6 HN3 H H 0.000 2.445 1.399 -1.353
AM6 C11 C CR6 0.000 0.937 2.465 -0.364
AM6 C10 C CR16 0.000 1.678 3.566 0.047
AM6 H10 H H 0.000 2.759 3.533 0.010
AM6 C12 C CR16 0.000 -0.448 2.504 -0.317
AM6 H12 H H 0.000 -1.027 1.647 -0.638
AM6 C13 C CR6 0.000 -1.093 3.652 0.144
AM6 C21 C CR6 0.000 -0.339 4.753 0.555
AM6 C22 C CH3 0.000 -1.032 5.996 1.054
AM6 H22B H H 0.000 -1.891 5.722 1.610
AM6 H22A H H 0.000 -0.370 6.544 1.673
AM6 H22 H H 0.000 -1.321 6.594 0.229
AM6 C9 C CR16 0.000 1.038 4.704 0.504
AM6 H9 H H 0.000 1.621 5.559 0.822
AM6 C8 C C 0.000 -2.570 3.703 0.197
AM6 O2 O O 0.000 -3.132 4.739 0.491
AM6 N6 N NH1 0.000 -3.292 2.599 -0.080
AM6 HN6 H H 0.000 -2.825 1.719 -0.249
AM6 C24 C CR6 0.000 -4.690 2.673 -0.135
AM6 C23 C CR16 0.000 -5.325 3.818 -0.607
AM6 H23 H H 0.000 -4.745 4.671 -0.938
AM6 C25 C CR16 0.000 -5.477 1.602 0.280
AM6 H25 H H 0.000 -5.017 0.695 0.653
AM6 N4 N NRD6 0.000 -6.794 1.706 0.213
AM6 C26 C CR6 0.000 -7.364 2.812 -0.241
AM6 N1 N NRD6 0.000 -6.647 3.851 -0.645
AM6 N7 N NH1 0.000 -8.748 2.885 -0.296
AM6 HN7 H H 0.000 -9.195 3.687 -0.717
AM6 C5 C CR6 0.000 -9.525 1.847 0.234
AM6 C32 C CR16 0.000 -10.727 1.503 -0.370
AM6 H32 H H 0.000 -11.063 2.036 -1.250
AM6 C28 C CR16 0.000 -11.493 0.480 0.152
AM6 H28 H H 0.000 -12.430 0.211 -0.319
AM6 C31 C CR16 0.000 -9.093 1.162 1.362
AM6 H31 H H 0.000 -8.154 1.430 1.832
AM6 C30 C CR16 0.000 -9.860 0.139 1.884
AM6 H30 H H 0.000 -9.523 -0.394 2.765
AM6 C29 C CR6 0.000 -11.062 -0.206 1.281
AM6 N5 N NT 0.000 -11.839 -1.242 1.810
AM6 C6 C CH2 0.000 -12.102 -2.273 0.796
AM6 H6 H H 0.000 -11.159 -2.729 0.485
AM6 H6A H H 0.000 -12.587 -1.817 -0.070
AM6 C1 C CH2 0.000 -13.018 -3.347 1.390
AM6 H1A H H 0.000 -13.193 -4.128 0.647
AM6 H1 H H 0.000 -13.971 -2.896 1.673
AM6 C4 C CH2 0.000 -11.198 -1.827 2.997
AM6 H4 H H 0.000 -11.023 -1.045 3.739
AM6 H4A H H 0.000 -10.245 -2.277 2.712
AM6 C3 C CH2 0.000 -12.114 -2.900 3.591
AM6 H3 H H 0.000 -13.056 -2.444 3.901
AM6 H3A H H 0.000 -11.628 -3.355 4.456
AM6 N2 N NT 0.000 -12.377 -3.931 2.576
AM6 C2 C CH3 0.000 -11.144 -4.640 2.214
AM6 H2B H H 0.000 -10.704 -5.050 3.085
AM6 H2A H H 0.000 -11.372 -5.419 1.534
AM6 H2 H H 0.000 -10.468 -3.962 1.762
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
AM6 O1 n/a C7 START
AM6 C7 O1 N3 .
AM6 C14 C7 C16 .
AM6 C16 C14 C17 .
AM6 C27 C16 H27 .
AM6 H27B C27 . .
AM6 H27A C27 . .
AM6 H27 C27 . .
AM6 C17 C16 C18 .
AM6 C20 C17 F1 .
AM6 F2 C20 . .
AM6 F3 C20 . .
AM6 F1 C20 . .
AM6 C18 C17 C19 .
AM6 H18 C18 . .
AM6 C19 C18 C15 .
AM6 H19 C19 . .
AM6 C15 C19 H15 .
AM6 H15 C15 . .
AM6 N3 C7 C11 .
AM6 HN3 N3 . .
AM6 C11 N3 C12 .
AM6 C10 C11 H10 .
AM6 H10 C10 . .
AM6 C12 C11 C13 .
AM6 H12 C12 . .
AM6 C13 C12 C8 .
AM6 C21 C13 C9 .
AM6 C22 C21 H22 .
AM6 H22B C22 . .
AM6 H22A C22 . .
AM6 H22 C22 . .
AM6 C9 C21 H9 .
AM6 H9 C9 . .
AM6 C8 C13 N6 .
AM6 O2 C8 . .
AM6 N6 C8 C24 .
AM6 HN6 N6 . .
AM6 C24 N6 C25 .
AM6 C23 C24 H23 .
AM6 H23 C23 . .
AM6 C25 C24 N4 .
AM6 H25 C25 . .
AM6 N4 C25 C26 .
AM6 C26 N4 N7 .
AM6 N1 C26 . .
AM6 N7 C26 C5 .
AM6 HN7 N7 . .
AM6 C5 N7 C31 .
AM6 C32 C5 C28 .
AM6 H32 C32 . .
AM6 C28 C32 H28 .
AM6 H28 C28 . .
AM6 C31 C5 C30 .
AM6 H31 C31 . .
AM6 C30 C31 C29 .
AM6 H30 C30 . .
AM6 C29 C30 N5 .
AM6 N5 C29 C4 .
AM6 C6 N5 C1 .
AM6 H6 C6 . .
AM6 H6A C6 . .
AM6 C1 C6 H1 .
AM6 H1A C1 . .
AM6 H1 C1 . .
AM6 C4 N5 C3 .
AM6 H4 C4 . .
AM6 H4A C4 . .
AM6 C3 C4 N2 .
AM6 H3 C3 . .
AM6 H3A C3 . .
AM6 N2 C3 C2 .
AM6 C2 N2 H2 .
AM6 H2B C2 . .
AM6 H2A C2 . .
AM6 H2 C2 . END
AM6 C9 C10 . ADD
AM6 C14 C15 . ADD
AM6 N1 C23 . ADD
AM6 C28 C29 . ADD
AM6 C1 N2 . 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
AM6 C9 C10 double 1.390 0.020
AM6 C9 C21 single 1.390 0.020
AM6 C10 C11 single 1.390 0.020
AM6 C11 N3 single 1.350 0.020
AM6 C12 C11 double 1.390 0.020
AM6 N3 C7 single 1.330 0.020
AM6 C14 C7 single 1.500 0.020
AM6 C7 O1 double 1.220 0.020
AM6 C14 C15 double 1.390 0.020
AM6 C16 C14 single 1.487 0.020
AM6 C15 C19 single 1.390 0.020
AM6 C19 C18 double 1.390 0.020
AM6 C18 C17 single 1.390 0.020
AM6 C17 C16 double 1.487 0.020
AM6 C20 C17 single 1.500 0.020
AM6 C27 C16 single 1.506 0.020
AM6 F1 C20 single 1.320 0.020
AM6 F3 C20 single 1.320 0.020
AM6 F2 C20 single 1.320 0.020
AM6 C13 C12 single 1.390 0.020
AM6 C21 C13 double 1.487 0.020
AM6 C8 C13 single 1.500 0.020
AM6 C22 C21 single 1.506 0.020
AM6 N1 C23 double 1.337 0.020
AM6 N1 C26 single 1.350 0.020
AM6 C23 C24 single 1.390 0.020
AM6 C25 C24 double 1.390 0.020
AM6 C24 N6 single 1.350 0.020
AM6 N4 C25 single 1.337 0.020
AM6 C26 N4 double 1.350 0.020
AM6 N7 C26 single 1.350 0.020
AM6 N6 C8 single 1.330 0.020
AM6 O2 C8 double 1.220 0.020
AM6 C5 N7 single 1.350 0.020
AM6 C28 C29 double 1.390 0.020
AM6 C28 C32 single 1.390 0.020
AM6 C29 C30 single 1.390 0.020
AM6 N5 C29 single 1.405 0.020
AM6 C30 C31 double 1.390 0.020
AM6 C31 C5 single 1.390 0.020
AM6 C32 C5 double 1.390 0.020
AM6 C1 N2 single 1.469 0.020
AM6 C1 C6 single 1.524 0.020
AM6 N2 C3 single 1.469 0.020
AM6 C2 N2 single 1.469 0.020
AM6 C3 C4 single 1.524 0.020
AM6 C4 N5 single 1.469 0.020
AM6 C6 N5 single 1.469 0.020
AM6 H9 C9 single 1.083 0.020
AM6 H10 C10 single 1.083 0.020
AM6 HN3 N3 single 1.010 0.020
AM6 H15 C15 single 1.083 0.020
AM6 H19 C19 single 1.083 0.020
AM6 H18 C18 single 1.083 0.020
AM6 H12 C12 single 1.083 0.020
AM6 H22 C22 single 1.059 0.020
AM6 H22A C22 single 1.059 0.020
AM6 H22B C22 single 1.059 0.020
AM6 H23 C23 single 1.083 0.020
AM6 H25 C25 single 1.083 0.020
AM6 HN6 N6 single 1.010 0.020
AM6 HN7 N7 single 1.010 0.020
AM6 H27 C27 single 1.059 0.020
AM6 H27A C27 single 1.059 0.020
AM6 H27B C27 single 1.059 0.020
AM6 H28 C28 single 1.083 0.020
AM6 H30 C30 single 1.083 0.020
AM6 H31 C31 single 1.083 0.020
AM6 H32 C32 single 1.083 0.020
AM6 H1 C1 single 1.092 0.020
AM6 H1A C1 single 1.092 0.020
AM6 H3 C3 single 1.092 0.020
AM6 H3A C3 single 1.092 0.020
AM6 H4 C4 single 1.092 0.020
AM6 H4A C4 single 1.092 0.020
AM6 H6 C6 single 1.092 0.020
AM6 H6A C6 single 1.092 0.020
AM6 H2 C2 single 1.059 0.020
AM6 H2A C2 single 1.059 0.020
AM6 H2B C2 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
AM6 O1 C7 C14 120.500 3.000
AM6 O1 C7 N3 123.000 3.000
AM6 C14 C7 N3 120.000 3.000
AM6 C7 C14 C16 120.000 3.000
AM6 C7 C14 C15 120.000 3.000
AM6 C16 C14 C15 120.000 3.000
AM6 C14 C16 C27 120.000 3.000
AM6 C14 C16 C17 120.000 3.000
AM6 C27 C16 C17 120.000 3.000
AM6 C16 C27 H27B 109.470 3.000
AM6 C16 C27 H27A 109.470 3.000
AM6 C16 C27 H27 109.470 3.000
AM6 H27B C27 H27A 109.470 3.000
AM6 H27B C27 H27 109.470 3.000
AM6 H27A C27 H27 109.470 3.000
AM6 C16 C17 C20 120.000 3.000
AM6 C16 C17 C18 120.000 3.000
AM6 C20 C17 C18 120.000 3.000
AM6 C17 C20 F2 109.470 3.000
AM6 C17 C20 F3 109.470 3.000
AM6 C17 C20 F1 109.470 3.000
AM6 F2 C20 F3 109.470 3.000
AM6 F2 C20 F1 109.470 3.000
AM6 F3 C20 F1 109.470 3.000
AM6 C17 C18 H18 120.000 3.000
AM6 C17 C18 C19 120.000 3.000
AM6 H18 C18 C19 120.000 3.000
AM6 C18 C19 H19 120.000 3.000
AM6 C18 C19 C15 120.000 3.000
AM6 H19 C19 C15 120.000 3.000
AM6 C19 C15 H15 120.000 3.000
AM6 C19 C15 C14 120.000 3.000
AM6 H15 C15 C14 120.000 3.000
AM6 C7 N3 HN3 120.000 3.000
AM6 C7 N3 C11 120.000 3.000
AM6 HN3 N3 C11 120.000 3.000
AM6 N3 C11 C10 120.000 3.000
AM6 N3 C11 C12 120.000 3.000
AM6 C10 C11 C12 120.000 3.000
AM6 C11 C10 H10 120.000 3.000
AM6 C11 C10 C9 120.000 3.000
AM6 H10 C10 C9 120.000 3.000
AM6 C11 C12 H12 120.000 3.000
AM6 C11 C12 C13 120.000 3.000
AM6 H12 C12 C13 120.000 3.000
AM6 C12 C13 C21 120.000 3.000
AM6 C12 C13 C8 120.000 3.000
AM6 C21 C13 C8 120.000 3.000
AM6 C13 C21 C22 120.000 3.000
AM6 C13 C21 C9 120.000 3.000
AM6 C22 C21 C9 120.000 3.000
AM6 C21 C22 H22B 109.470 3.000
AM6 C21 C22 H22A 109.470 3.000
AM6 C21 C22 H22 109.470 3.000
AM6 H22B C22 H22A 109.470 3.000
AM6 H22B C22 H22 109.470 3.000
AM6 H22A C22 H22 109.470 3.000
AM6 C21 C9 H9 120.000 3.000
AM6 C21 C9 C10 120.000 3.000
AM6 H9 C9 C10 120.000 3.000
AM6 C13 C8 O2 120.500 3.000
AM6 C13 C8 N6 120.000 3.000
AM6 O2 C8 N6 123.000 3.000
AM6 C8 N6 HN6 120.000 3.000
AM6 C8 N6 C24 120.000 3.000
AM6 HN6 N6 C24 120.000 3.000
AM6 N6 C24 C23 120.000 3.000
AM6 N6 C24 C25 120.000 3.000
AM6 C23 C24 C25 120.000 3.000
AM6 C24 C23 H23 120.000 3.000
AM6 C24 C23 N1 120.000 3.000
AM6 H23 C23 N1 120.000 3.000
AM6 C24 C25 H25 120.000 3.000
AM6 C24 C25 N4 120.000 3.000
AM6 H25 C25 N4 120.000 3.000
AM6 C25 N4 C26 120.000 3.000
AM6 N4 C26 N1 120.000 3.000
AM6 N4 C26 N7 120.000 3.000
AM6 N1 C26 N7 120.000 3.000
AM6 C26 N1 C23 120.000 3.000
AM6 C26 N7 HN7 120.000 3.000
AM6 C26 N7 C5 120.000 3.000
AM6 HN7 N7 C5 120.000 3.000
AM6 N7 C5 C32 120.000 3.000
AM6 N7 C5 C31 120.000 3.000
AM6 C32 C5 C31 120.000 3.000
AM6 C5 C32 H32 120.000 3.000
AM6 C5 C32 C28 120.000 3.000
AM6 H32 C32 C28 120.000 3.000
AM6 C32 C28 H28 120.000 3.000
AM6 C32 C28 C29 120.000 3.000
AM6 H28 C28 C29 120.000 3.000
AM6 C5 C31 H31 120.000 3.000
AM6 C5 C31 C30 120.000 3.000
AM6 H31 C31 C30 120.000 3.000
AM6 C31 C30 H30 120.000 3.000
AM6 C31 C30 C29 120.000 3.000
AM6 H30 C30 C29 120.000 3.000
AM6 C30 C29 N5 120.000 3.000
AM6 C30 C29 C28 120.000 3.000
AM6 N5 C29 C28 120.000 3.000
AM6 C29 N5 C6 109.500 3.000
AM6 C29 N5 C4 109.500 3.000
AM6 C6 N5 C4 109.470 3.000
AM6 N5 C6 H6 109.470 3.000
AM6 N5 C6 H6A 109.470 3.000
AM6 N5 C6 C1 109.470 3.000
AM6 H6 C6 H6A 107.900 3.000
AM6 H6 C6 C1 109.470 3.000
AM6 H6A C6 C1 109.470 3.000
AM6 C6 C1 H1A 109.470 3.000
AM6 C6 C1 H1 109.470 3.000
AM6 C6 C1 N2 109.470 3.000
AM6 H1A C1 H1 107.900 3.000
AM6 H1A C1 N2 109.470 3.000
AM6 H1 C1 N2 109.470 3.000
AM6 N5 C4 H4 109.470 3.000
AM6 N5 C4 H4A 109.470 3.000
AM6 N5 C4 C3 109.470 3.000
AM6 H4 C4 H4A 107.900 3.000
AM6 H4 C4 C3 109.470 3.000
AM6 H4A C4 C3 109.470 3.000
AM6 C4 C3 H3 109.470 3.000
AM6 C4 C3 H3A 109.470 3.000
AM6 C4 C3 N2 109.470 3.000
AM6 H3 C3 H3A 107.900 3.000
AM6 H3 C3 N2 109.470 3.000
AM6 H3A C3 N2 109.470 3.000
AM6 C3 N2 C2 109.470 3.000
AM6 C3 N2 C1 109.470 3.000
AM6 C2 N2 C1 109.470 3.000
AM6 N2 C2 H2B 109.470 3.000
AM6 N2 C2 H2A 109.470 3.000
AM6 N2 C2 H2 109.470 3.000
AM6 H2B C2 H2A 109.470 3.000
AM6 H2B C2 H2 109.470 3.000
AM6 H2A C2 H2 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
AM6 var_1 O1 C7 C14 C16 4.081 20.000 1
AM6 CONST_1 C7 C14 C15 C19 180.000 0.000 0
AM6 CONST_2 C7 C14 C16 C17 180.000 0.000 0
AM6 var_2 C14 C16 C27 H27 82.708 20.000 1
AM6 CONST_3 C14 C16 C17 C18 0.000 0.000 0
AM6 var_3 C16 C17 C20 F1 -179.733 20.000 1
AM6 CONST_4 C16 C17 C18 C19 0.000 0.000 0
AM6 CONST_5 C17 C18 C19 C15 0.000 0.000 0
AM6 CONST_6 C18 C19 C15 C14 0.000 0.000 0
AM6 CONST_7 O1 C7 N3 C11 0.000 0.000 0
AM6 var_4 C7 N3 C11 C12 -35.195 20.000 1
AM6 CONST_8 N3 C11 C10 C9 180.000 0.000 0
AM6 CONST_9 N3 C11 C12 C13 180.000 0.000 0
AM6 CONST_10 C11 C12 C13 C8 180.000 0.000 0
AM6 CONST_11 C12 C13 C21 C9 0.000 0.000 0
AM6 var_5 C13 C21 C22 H22 -83.207 20.000 1
AM6 CONST_12 C13 C21 C9 C10 0.000 0.000 0
AM6 CONST_13 C21 C9 C10 C11 0.000 0.000 0
AM6 var_6 C12 C13 C8 N6 6.245 20.000 1
AM6 CONST_14 C13 C8 N6 C24 180.000 0.000 0
AM6 var_7 C8 N6 C24 C25 -145.792 20.000 1
AM6 CONST_15 N6 C24 C23 N1 180.000 0.000 0
AM6 CONST_16 N6 C24 C25 N4 180.000 0.000 0
AM6 CONST_17 C24 C25 N4 C26 0.000 0.000 0
AM6 CONST_18 C25 N4 C26 N7 180.000 0.000 0
AM6 CONST_19 N4 C26 N1 C23 0.000 0.000 0
AM6 CONST_20 C26 N1 C23 C24 0.000 0.000 0
AM6 var_8 N4 C26 N7 C5 5.561 20.000 1
AM6 var_9 C26 N7 C5 C31 34.488 20.000 1
AM6 CONST_21 N7 C5 C32 C28 180.000 0.000 0
AM6 CONST_22 C5 C32 C28 C29 0.000 0.000 0
AM6 CONST_23 C32 C28 C29 C30 0.000 0.000 0
AM6 CONST_24 N7 C5 C31 C30 180.000 0.000 0
AM6 CONST_25 C5 C31 C30 C29 0.000 0.000 0
AM6 CONST_26 C31 C30 C29 N5 180.000 0.000 0
AM6 var_10 C30 C29 N5 C4 -0.070 20.000 1
AM6 var_11 C29 N5 C6 C1 180.000 20.000 1
AM6 var_12 N5 C6 C1 N2 -60.000 20.000 3
AM6 var_13 C6 C1 N2 C3 60.000 20.000 1
AM6 var_14 C29 N5 C4 C3 180.000 20.000 1
AM6 var_15 N5 C4 C3 N2 60.000 20.000 3
AM6 var_16 C4 C3 N2 C2 60.000 20.000 1
AM6 var_17 C3 N2 C2 H2 -63.845 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
AM6 chir_01 C20 C17 F1 F3 negativ
AM6 chir_02 N2 C1 C3 C2 positiv
AM6 chir_03 N5 C29 C4 C6 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
AM6 plan-1 C9 0.020
AM6 plan-1 C10 0.020
AM6 plan-1 C21 0.020
AM6 plan-1 H9 0.020
AM6 plan-1 C11 0.020
AM6 plan-1 C12 0.020
AM6 plan-1 C13 0.020
AM6 plan-1 H10 0.020
AM6 plan-1 N3 0.020
AM6 plan-1 H12 0.020
AM6 plan-1 C8 0.020
AM6 plan-1 C22 0.020
AM6 plan-1 HN3 0.020
AM6 plan-2 N3 0.020
AM6 plan-2 C11 0.020
AM6 plan-2 C7 0.020
AM6 plan-2 HN3 0.020
AM6 plan-3 C7 0.020
AM6 plan-3 N3 0.020
AM6 plan-3 C14 0.020
AM6 plan-3 O1 0.020
AM6 plan-3 HN3 0.020
AM6 plan-4 C14 0.020
AM6 plan-4 C7 0.020
AM6 plan-4 C15 0.020
AM6 plan-4 C16 0.020
AM6 plan-4 C19 0.020
AM6 plan-4 C18 0.020
AM6 plan-4 C17 0.020
AM6 plan-4 H15 0.020
AM6 plan-4 H19 0.020
AM6 plan-4 H18 0.020
AM6 plan-4 C20 0.020
AM6 plan-4 C27 0.020
AM6 plan-5 N1 0.020
AM6 plan-5 C23 0.020
AM6 plan-5 C26 0.020
AM6 plan-5 C24 0.020
AM6 plan-5 C25 0.020
AM6 plan-5 N4 0.020
AM6 plan-5 H23 0.020
AM6 plan-5 N6 0.020
AM6 plan-5 H25 0.020
AM6 plan-5 N7 0.020
AM6 plan-5 HN6 0.020
AM6 plan-5 HN7 0.020
AM6 plan-6 N6 0.020
AM6 plan-6 C24 0.020
AM6 plan-6 C8 0.020
AM6 plan-6 HN6 0.020
AM6 plan-7 C8 0.020
AM6 plan-7 C13 0.020
AM6 plan-7 N6 0.020
AM6 plan-7 O2 0.020
AM6 plan-7 HN6 0.020
AM6 plan-8 N7 0.020
AM6 plan-8 C26 0.020
AM6 plan-8 C5 0.020
AM6 plan-8 HN7 0.020
AM6 plan-9 C28 0.020
AM6 plan-9 C29 0.020
AM6 plan-9 C32 0.020
AM6 plan-9 H28 0.020
AM6 plan-9 C30 0.020
AM6 plan-9 C31 0.020
AM6 plan-9 C5 0.020
AM6 plan-9 N5 0.020
AM6 plan-9 H30 0.020
AM6 plan-9 H31 0.020
AM6 plan-9 N7 0.020
AM6 plan-9 H32 0.020
AM6 plan-9 HN7 0.020
# ------------------------------------------------------
|
