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
|
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
KQ7 KQ7 'N-(2-methyl-5-{[(2-morpholin-4-ylpyr' non-polymer 77 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KQ7
#
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
KQ7 O25 O O 0.000 0.000 0.000 0.000
KQ7 C24 C C 0.000 0.871 -0.619 0.580
KQ7 C26 C CR6 0.000 0.511 -1.603 1.618
KQ7 C31 C CR16 0.000 1.502 -2.324 2.286
KQ7 H31 H H 0.000 2.544 -2.161 2.038
KQ7 N30 N NRD6 0.000 1.182 -3.199 3.216
KQ7 C29 C CR6 0.000 -0.082 -3.435 3.542
KQ7 N32 N NH1 0.000 -0.370 -4.369 4.522
KQ7 HN32 H H 0.000 0.379 -4.865 4.984
KQ7 C33 C CH2 0.000 -1.763 -4.638 4.891
KQ7 H33 H H 0.000 -2.308 -4.997 4.015
KQ7 H33A H H 0.000 -2.227 -3.719 5.255
KQ7 C34 C CH2 0.000 -1.802 -5.703 5.990
KQ7 H34 H H 0.000 -1.169 -5.389 6.822
KQ7 H34A H H 0.000 -1.435 -6.650 5.591
KQ7 C35 C CH1 0.000 -3.242 -5.877 6.478
KQ7 H35 H H 0.000 -3.671 -4.905 6.759
KQ7 N39 N NT 0.000 -4.066 -6.521 5.433
KQ7 C40 C CH3 0.000 -4.771 -5.516 4.626
KQ7 H40B H H 0.000 -5.437 -6.002 3.961
KQ7 H40A H H 0.000 -5.317 -4.871 5.263
KQ7 H40 H H 0.000 -4.068 -4.952 4.071
KQ7 C38 C CH2 0.000 -5.019 -7.438 6.086
KQ7 H38 H H 0.000 -4.870 -8.460 5.732
KQ7 H38A H H 0.000 -6.047 -7.130 5.883
KQ7 C37 C CH2 0.000 -4.750 -7.372 7.604
KQ7 H37 H H 0.000 -4.816 -8.351 8.084
KQ7 H37A H H 0.000 -5.412 -6.671 8.117
KQ7 C36 C CH2 0.000 -3.289 -6.856 7.678
KQ7 H36A H H 0.000 -2.546 -7.643 7.537
KQ7 H36 H H 0.000 -3.071 -6.313 8.601
KQ7 C28 C CR16 0.000 -1.124 -2.756 2.912
KQ7 H28 H H 0.000 -2.152 -2.957 3.186
KQ7 C27 C CR16 0.000 -0.835 -1.833 1.944
KQ7 H27 H H 0.000 -1.627 -1.293 1.439
KQ7 N23 N NH1 0.000 2.167 -0.405 0.275
KQ7 HN23 H H 0.000 2.893 -0.862 0.808
KQ7 C20 C CR6 0.000 2.505 0.451 -0.778
KQ7 C19 C CR6 0.000 3.655 0.216 -1.523
KQ7 C22 C CH3 0.000 4.537 -0.961 -1.194
KQ7 H22B H H 0.000 3.947 -1.742 -0.789
KQ7 H22A H H 0.000 5.015 -1.301 -2.076
KQ7 H22 H H 0.000 5.269 -0.668 -0.487
KQ7 C18 C CR16 0.000 3.990 1.061 -2.563
KQ7 H18 H H 0.000 4.887 0.876 -3.142
KQ7 C17 C CR16 0.000 3.184 2.140 -2.867
KQ7 H17 H H 0.000 3.449 2.800 -3.684
KQ7 C21 C CR16 0.000 1.696 1.537 -1.078
KQ7 H21 H H 0.000 0.804 1.726 -0.494
KQ7 C16 C CR6 0.000 2.033 2.380 -2.128
KQ7 N15 N NH1 0.000 1.217 3.473 -2.436
KQ7 HN15 H H 0.000 0.754 3.983 -1.697
KQ7 C13 C C 0.000 1.047 3.846 -3.720
KQ7 O14 O O 0.000 1.673 3.292 -4.602
KQ7 C11 C CR6 0.000 0.097 4.931 -4.057
KQ7 C10 C CR16 0.000 -0.634 5.583 -3.055
KQ7 H10 H H 0.000 -0.513 5.301 -2.017
KQ7 C9 C CR16 0.000 -1.510 6.588 -3.409
KQ7 H9 H H 0.000 -2.078 7.095 -2.638
KQ7 N8 N NRD6 0.000 -1.666 6.943 -4.669
KQ7 C12 C CR16 0.000 -0.098 5.328 -5.379
KQ7 H12 H H 0.000 0.441 4.844 -6.184
KQ7 C7 C CR6 0.000 -0.997 6.356 -5.649
KQ7 N2 N NT 0.000 -1.197 6.767 -6.962
KQ7 C3 C CH2 0.000 0.069 7.175 -7.586
KQ7 H3 H H 0.000 0.779 6.346 -7.548
KQ7 H3A H H 0.000 0.482 8.031 -7.049
KQ7 C4 C CH2 0.000 -0.190 7.562 -9.045
KQ7 H4 H H 0.000 -0.550 6.690 -9.596
KQ7 H4A H H 0.000 0.738 7.919 -9.498
KQ7 O5 O O2 0.000 -1.175 8.597 -9.092
KQ7 C6 C CH2 0.000 -2.421 8.233 -8.492
KQ7 H6 H H 0.000 -2.848 7.382 -9.026
KQ7 H6A H H 0.000 -3.111 9.078 -8.544
KQ7 C1 C CH2 0.000 -2.186 7.853 -7.028
KQ7 H1A H H 0.000 -3.125 7.520 -6.582
KQ7 H1 H H 0.000 -1.812 8.721 -6.481
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
KQ7 O25 n/a C24 START
KQ7 C24 O25 N23 .
KQ7 C26 C24 C31 .
KQ7 C31 C26 N30 .
KQ7 H31 C31 . .
KQ7 N30 C31 C29 .
KQ7 C29 N30 C28 .
KQ7 N32 C29 C33 .
KQ7 HN32 N32 . .
KQ7 C33 N32 C34 .
KQ7 H33 C33 . .
KQ7 H33A C33 . .
KQ7 C34 C33 C35 .
KQ7 H34 C34 . .
KQ7 H34A C34 . .
KQ7 C35 C34 N39 .
KQ7 H35 C35 . .
KQ7 N39 C35 C38 .
KQ7 C40 N39 H40 .
KQ7 H40B C40 . .
KQ7 H40A C40 . .
KQ7 H40 C40 . .
KQ7 C38 N39 C37 .
KQ7 H38 C38 . .
KQ7 H38A C38 . .
KQ7 C37 C38 C36 .
KQ7 H37 C37 . .
KQ7 H37A C37 . .
KQ7 C36 C37 H36 .
KQ7 H36A C36 . .
KQ7 H36 C36 . .
KQ7 C28 C29 C27 .
KQ7 H28 C28 . .
KQ7 C27 C28 H27 .
KQ7 H27 C27 . .
KQ7 N23 C24 C20 .
KQ7 HN23 N23 . .
KQ7 C20 N23 C21 .
KQ7 C19 C20 C18 .
KQ7 C22 C19 H22 .
KQ7 H22B C22 . .
KQ7 H22A C22 . .
KQ7 H22 C22 . .
KQ7 C18 C19 C17 .
KQ7 H18 C18 . .
KQ7 C17 C18 H17 .
KQ7 H17 C17 . .
KQ7 C21 C20 C16 .
KQ7 H21 C21 . .
KQ7 C16 C21 N15 .
KQ7 N15 C16 C13 .
KQ7 HN15 N15 . .
KQ7 C13 N15 C11 .
KQ7 O14 C13 . .
KQ7 C11 C13 C12 .
KQ7 C10 C11 C9 .
KQ7 H10 C10 . .
KQ7 C9 C10 N8 .
KQ7 H9 C9 . .
KQ7 N8 C9 . .
KQ7 C12 C11 C7 .
KQ7 H12 C12 . .
KQ7 C7 C12 N2 .
KQ7 N2 C7 C3 .
KQ7 C3 N2 C4 .
KQ7 H3 C3 . .
KQ7 H3A C3 . .
KQ7 C4 C3 O5 .
KQ7 H4 C4 . .
KQ7 H4A C4 . .
KQ7 O5 C4 C6 .
KQ7 C6 O5 C1 .
KQ7 H6 C6 . .
KQ7 H6A C6 . .
KQ7 C1 C6 H1 .
KQ7 H1A C1 . .
KQ7 H1 C1 . END
KQ7 C1 N2 . ADD
KQ7 C7 N8 . ADD
KQ7 C16 C17 . ADD
KQ7 C26 C27 . ADD
KQ7 C35 C36 . 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
KQ7 C1 N2 single 1.469 0.020
KQ7 C1 C6 single 1.524 0.020
KQ7 C3 N2 single 1.469 0.020
KQ7 N2 C7 single 1.405 0.020
KQ7 C4 C3 single 1.524 0.020
KQ7 O5 C4 single 1.426 0.020
KQ7 C6 O5 single 1.426 0.020
KQ7 C7 N8 double 1.350 0.020
KQ7 C7 C12 single 1.390 0.020
KQ7 N8 C9 single 1.337 0.020
KQ7 C9 C10 double 1.390 0.020
KQ7 C10 C11 single 1.390 0.020
KQ7 C12 C11 double 1.390 0.020
KQ7 C11 C13 single 1.500 0.020
KQ7 O14 C13 double 1.220 0.020
KQ7 C13 N15 single 1.330 0.020
KQ7 N15 C16 single 1.350 0.020
KQ7 C16 C17 double 1.390 0.020
KQ7 C16 C21 single 1.390 0.020
KQ7 C17 C18 single 1.390 0.020
KQ7 C18 C19 double 1.390 0.020
KQ7 C19 C20 single 1.487 0.020
KQ7 C22 C19 single 1.506 0.020
KQ7 C21 C20 double 1.390 0.020
KQ7 C20 N23 single 1.350 0.020
KQ7 N23 C24 single 1.330 0.020
KQ7 C24 O25 double 1.220 0.020
KQ7 C26 C24 single 1.500 0.020
KQ7 C26 C27 double 1.390 0.020
KQ7 C31 C26 single 1.390 0.020
KQ7 C27 C28 single 1.390 0.020
KQ7 C28 C29 double 1.390 0.020
KQ7 C29 N30 single 1.350 0.020
KQ7 N32 C29 single 1.350 0.020
KQ7 N30 C31 double 1.337 0.020
KQ7 C33 N32 single 1.450 0.020
KQ7 C34 C33 single 1.524 0.020
KQ7 C35 C34 single 1.524 0.020
KQ7 C35 C36 single 1.524 0.020
KQ7 N39 C35 single 1.469 0.020
KQ7 C36 C37 single 1.524 0.020
KQ7 C37 C38 single 1.524 0.020
KQ7 C38 N39 single 1.469 0.020
KQ7 C40 N39 single 1.469 0.020
KQ7 H1 C1 single 1.092 0.020
KQ7 H1A C1 single 1.092 0.020
KQ7 H3 C3 single 1.092 0.020
KQ7 H3A C3 single 1.092 0.020
KQ7 H4 C4 single 1.092 0.020
KQ7 H4A C4 single 1.092 0.020
KQ7 H6 C6 single 1.092 0.020
KQ7 H6A C6 single 1.092 0.020
KQ7 H9 C9 single 1.083 0.020
KQ7 H10 C10 single 1.083 0.020
KQ7 H12 C12 single 1.083 0.020
KQ7 HN15 N15 single 1.010 0.020
KQ7 H17 C17 single 1.083 0.020
KQ7 H18 C18 single 1.083 0.020
KQ7 H21 C21 single 1.083 0.020
KQ7 H22 C22 single 1.059 0.020
KQ7 H22A C22 single 1.059 0.020
KQ7 H22B C22 single 1.059 0.020
KQ7 HN23 N23 single 1.010 0.020
KQ7 H27 C27 single 1.083 0.020
KQ7 H28 C28 single 1.083 0.020
KQ7 H31 C31 single 1.083 0.020
KQ7 HN32 N32 single 1.010 0.020
KQ7 H33 C33 single 1.092 0.020
KQ7 H33A C33 single 1.092 0.020
KQ7 H34 C34 single 1.092 0.020
KQ7 H34A C34 single 1.092 0.020
KQ7 H35 C35 single 1.099 0.020
KQ7 H36 C36 single 1.092 0.020
KQ7 H36A C36 single 1.092 0.020
KQ7 H37 C37 single 1.092 0.020
KQ7 H37A C37 single 1.092 0.020
KQ7 H38 C38 single 1.092 0.020
KQ7 H38A C38 single 1.092 0.020
KQ7 H40 C40 single 1.059 0.020
KQ7 H40A C40 single 1.059 0.020
KQ7 H40B C40 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
KQ7 O25 C24 C26 120.500 3.000
KQ7 O25 C24 N23 123.000 3.000
KQ7 C26 C24 N23 120.000 3.000
KQ7 C24 C26 C31 120.000 3.000
KQ7 C24 C26 C27 120.000 3.000
KQ7 C31 C26 C27 120.000 3.000
KQ7 C26 C31 H31 120.000 3.000
KQ7 C26 C31 N30 120.000 3.000
KQ7 H31 C31 N30 120.000 3.000
KQ7 C31 N30 C29 120.000 3.000
KQ7 N30 C29 N32 120.000 3.000
KQ7 N30 C29 C28 120.000 3.000
KQ7 N32 C29 C28 120.000 3.000
KQ7 C29 N32 HN32 120.000 3.000
KQ7 C29 N32 C33 120.000 3.000
KQ7 HN32 N32 C33 118.500 3.000
KQ7 N32 C33 H33 109.470 3.000
KQ7 N32 C33 H33A 109.470 3.000
KQ7 N32 C33 C34 112.000 3.000
KQ7 H33 C33 H33A 107.900 3.000
KQ7 H33 C33 C34 109.470 3.000
KQ7 H33A C33 C34 109.470 3.000
KQ7 C33 C34 H34 109.470 3.000
KQ7 C33 C34 H34A 109.470 3.000
KQ7 C33 C34 C35 111.000 3.000
KQ7 H34 C34 H34A 107.900 3.000
KQ7 H34 C34 C35 109.470 3.000
KQ7 H34A C34 C35 109.470 3.000
KQ7 C34 C35 H35 108.340 3.000
KQ7 C34 C35 N39 109.500 3.000
KQ7 C34 C35 C36 109.470 3.000
KQ7 H35 C35 N39 109.500 3.000
KQ7 H35 C35 C36 108.340 3.000
KQ7 N39 C35 C36 109.500 3.000
KQ7 C35 N39 C40 109.470 3.000
KQ7 C35 N39 C38 109.470 3.000
KQ7 C40 N39 C38 109.470 3.000
KQ7 N39 C40 H40B 109.470 3.000
KQ7 N39 C40 H40A 109.470 3.000
KQ7 N39 C40 H40 109.470 3.000
KQ7 H40B C40 H40A 109.470 3.000
KQ7 H40B C40 H40 109.470 3.000
KQ7 H40A C40 H40 109.470 3.000
KQ7 N39 C38 H38 109.470 3.000
KQ7 N39 C38 H38A 109.470 3.000
KQ7 N39 C38 C37 109.470 3.000
KQ7 H38 C38 H38A 107.900 3.000
KQ7 H38 C38 C37 109.470 3.000
KQ7 H38A C38 C37 109.470 3.000
KQ7 C38 C37 H37 109.470 3.000
KQ7 C38 C37 H37A 109.470 3.000
KQ7 C38 C37 C36 111.000 3.000
KQ7 H37 C37 H37A 107.900 3.000
KQ7 H37 C37 C36 109.470 3.000
KQ7 H37A C37 C36 109.470 3.000
KQ7 C37 C36 H36A 109.470 3.000
KQ7 C37 C36 H36 109.470 3.000
KQ7 C37 C36 C35 111.000 3.000
KQ7 H36A C36 H36 107.900 3.000
KQ7 H36A C36 C35 109.470 3.000
KQ7 H36 C36 C35 109.470 3.000
KQ7 C29 C28 H28 120.000 3.000
KQ7 C29 C28 C27 120.000 3.000
KQ7 H28 C28 C27 120.000 3.000
KQ7 C28 C27 H27 120.000 3.000
KQ7 C28 C27 C26 120.000 3.000
KQ7 H27 C27 C26 120.000 3.000
KQ7 C24 N23 HN23 120.000 3.000
KQ7 C24 N23 C20 120.000 3.000
KQ7 HN23 N23 C20 120.000 3.000
KQ7 N23 C20 C19 120.000 3.000
KQ7 N23 C20 C21 120.000 3.000
KQ7 C19 C20 C21 120.000 3.000
KQ7 C20 C19 C22 120.000 3.000
KQ7 C20 C19 C18 120.000 3.000
KQ7 C22 C19 C18 120.000 3.000
KQ7 C19 C22 H22B 109.470 3.000
KQ7 C19 C22 H22A 109.470 3.000
KQ7 C19 C22 H22 109.470 3.000
KQ7 H22B C22 H22A 109.470 3.000
KQ7 H22B C22 H22 109.470 3.000
KQ7 H22A C22 H22 109.470 3.000
KQ7 C19 C18 H18 120.000 3.000
KQ7 C19 C18 C17 120.000 3.000
KQ7 H18 C18 C17 120.000 3.000
KQ7 C18 C17 H17 120.000 3.000
KQ7 C18 C17 C16 120.000 3.000
KQ7 H17 C17 C16 120.000 3.000
KQ7 C20 C21 H21 120.000 3.000
KQ7 C20 C21 C16 120.000 3.000
KQ7 H21 C21 C16 120.000 3.000
KQ7 C21 C16 N15 120.000 3.000
KQ7 C21 C16 C17 120.000 3.000
KQ7 N15 C16 C17 120.000 3.000
KQ7 C16 N15 HN15 120.000 3.000
KQ7 C16 N15 C13 120.000 3.000
KQ7 HN15 N15 C13 120.000 3.000
KQ7 N15 C13 O14 123.000 3.000
KQ7 N15 C13 C11 120.000 3.000
KQ7 O14 C13 C11 120.500 3.000
KQ7 C13 C11 C10 120.000 3.000
KQ7 C13 C11 C12 120.000 3.000
KQ7 C10 C11 C12 120.000 3.000
KQ7 C11 C10 H10 120.000 3.000
KQ7 C11 C10 C9 120.000 3.000
KQ7 H10 C10 C9 120.000 3.000
KQ7 C10 C9 H9 120.000 3.000
KQ7 C10 C9 N8 120.000 3.000
KQ7 H9 C9 N8 120.000 3.000
KQ7 C9 N8 C7 120.000 3.000
KQ7 C11 C12 H12 120.000 3.000
KQ7 C11 C12 C7 120.000 3.000
KQ7 H12 C12 C7 120.000 3.000
KQ7 C12 C7 N2 120.000 3.000
KQ7 C12 C7 N8 120.000 3.000
KQ7 N2 C7 N8 120.000 3.000
KQ7 C7 N2 C3 109.500 3.000
KQ7 C7 N2 C1 109.500 3.000
KQ7 C3 N2 C1 109.470 3.000
KQ7 N2 C3 H3 109.470 3.000
KQ7 N2 C3 H3A 109.470 3.000
KQ7 N2 C3 C4 109.470 3.000
KQ7 H3 C3 H3A 107.900 3.000
KQ7 H3 C3 C4 109.470 3.000
KQ7 H3A C3 C4 109.470 3.000
KQ7 C3 C4 H4 109.470 3.000
KQ7 C3 C4 H4A 109.470 3.000
KQ7 C3 C4 O5 109.470 3.000
KQ7 H4 C4 H4A 107.900 3.000
KQ7 H4 C4 O5 109.470 3.000
KQ7 H4A C4 O5 109.470 3.000
KQ7 C4 O5 C6 111.800 3.000
KQ7 O5 C6 H6 109.470 3.000
KQ7 O5 C6 H6A 109.470 3.000
KQ7 O5 C6 C1 109.470 3.000
KQ7 H6 C6 H6A 107.900 3.000
KQ7 H6 C6 C1 109.470 3.000
KQ7 H6A C6 C1 109.470 3.000
KQ7 C6 C1 H1A 109.470 3.000
KQ7 C6 C1 H1 109.470 3.000
KQ7 C6 C1 N2 109.470 3.000
KQ7 H1A C1 H1 107.900 3.000
KQ7 H1A C1 N2 109.470 3.000
KQ7 H1 C1 N2 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
KQ7 var_1 O25 C24 C26 C31 179.716 20.000 1
KQ7 CONST_1 C24 C26 C27 C28 180.000 0.000 0
KQ7 CONST_2 C24 C26 C31 N30 180.000 0.000 0
KQ7 CONST_3 C26 C31 N30 C29 0.000 0.000 0
KQ7 CONST_4 C31 N30 C29 C28 0.000 0.000 0
KQ7 var_2 N30 C29 N32 C33 179.996 20.000 1
KQ7 var_3 C29 N32 C33 C34 -179.992 20.000 3
KQ7 var_4 N32 C33 C34 C35 174.054 20.000 3
KQ7 var_5 C33 C34 C35 N39 69.740 20.000 3
KQ7 var_6 C34 C35 C36 C37 -150.000 20.000 3
KQ7 var_7 C34 C35 N39 C38 150.000 20.000 1
KQ7 var_8 C35 N39 C40 H40 66.476 20.000 1
KQ7 var_9 C35 N39 C38 C37 0.000 20.000 1
KQ7 var_10 N39 C38 C37 C36 -30.000 20.000 3
KQ7 var_11 C38 C37 C36 C35 30.000 20.000 3
KQ7 CONST_5 N30 C29 C28 C27 0.000 0.000 0
KQ7 CONST_6 C29 C28 C27 C26 0.000 0.000 0
KQ7 CONST_7 O25 C24 N23 C20 0.000 0.000 0
KQ7 var_12 C24 N23 C20 C21 31.704 20.000 1
KQ7 CONST_8 N23 C20 C19 C18 180.000 0.000 0
KQ7 var_13 C20 C19 C22 H22 -90.063 20.000 1
KQ7 CONST_9 C20 C19 C18 C17 0.000 0.000 0
KQ7 CONST_10 C19 C18 C17 C16 0.000 0.000 0
KQ7 CONST_11 N23 C20 C21 C16 180.000 0.000 0
KQ7 CONST_12 C20 C21 C16 N15 180.000 0.000 0
KQ7 CONST_13 C21 C16 C17 C18 0.000 0.000 0
KQ7 var_14 C21 C16 N15 C13 -144.158 20.000 1
KQ7 CONST_14 C16 N15 C13 C11 180.000 0.000 0
KQ7 var_15 N15 C13 C11 C12 -179.718 20.000 1
KQ7 CONST_15 C13 C11 C10 C9 180.000 0.000 0
KQ7 CONST_16 C11 C10 C9 N8 0.000 0.000 0
KQ7 CONST_17 C10 C9 N8 C7 0.000 0.000 0
KQ7 CONST_18 C13 C11 C12 C7 180.000 0.000 0
KQ7 CONST_19 C11 C12 C7 N2 180.000 0.000 0
KQ7 CONST_20 C12 C7 N8 C9 0.000 0.000 0
KQ7 var_16 C12 C7 N2 C3 -56.630 20.000 1
KQ7 var_17 C7 N2 C3 C4 180.000 20.000 1
KQ7 var_18 N2 C3 C4 O5 60.000 20.000 3
KQ7 var_19 C3 C4 O5 C6 -60.000 20.000 1
KQ7 var_20 C4 O5 C6 C1 60.000 20.000 1
KQ7 var_21 O5 C6 C1 N2 -60.000 20.000 3
KQ7 var_22 C6 C1 N2 C7 180.000 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
KQ7 chir_01 N2 C1 C3 C7 negativ
KQ7 chir_02 C35 C34 C36 N39 positiv
KQ7 chir_03 N39 C35 C38 C40 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
KQ7 plan-1 C7 0.020
KQ7 plan-1 N2 0.020
KQ7 plan-1 N8 0.020
KQ7 plan-1 C12 0.020
KQ7 plan-1 C9 0.020
KQ7 plan-1 C10 0.020
KQ7 plan-1 C11 0.020
KQ7 plan-1 H9 0.020
KQ7 plan-1 H10 0.020
KQ7 plan-1 C13 0.020
KQ7 plan-1 H12 0.020
KQ7 plan-2 C13 0.020
KQ7 plan-2 C11 0.020
KQ7 plan-2 O14 0.020
KQ7 plan-2 N15 0.020
KQ7 plan-2 HN15 0.020
KQ7 plan-3 N15 0.020
KQ7 plan-3 C13 0.020
KQ7 plan-3 C16 0.020
KQ7 plan-3 HN15 0.020
KQ7 plan-4 C16 0.020
KQ7 plan-4 N15 0.020
KQ7 plan-4 C17 0.020
KQ7 plan-4 C21 0.020
KQ7 plan-4 C18 0.020
KQ7 plan-4 C19 0.020
KQ7 plan-4 C20 0.020
KQ7 plan-4 H17 0.020
KQ7 plan-4 H18 0.020
KQ7 plan-4 C22 0.020
KQ7 plan-4 N23 0.020
KQ7 plan-4 H21 0.020
KQ7 plan-4 HN15 0.020
KQ7 plan-4 HN23 0.020
KQ7 plan-5 N23 0.020
KQ7 plan-5 C20 0.020
KQ7 plan-5 C24 0.020
KQ7 plan-5 HN23 0.020
KQ7 plan-6 C24 0.020
KQ7 plan-6 N23 0.020
KQ7 plan-6 O25 0.020
KQ7 plan-6 C26 0.020
KQ7 plan-6 HN23 0.020
KQ7 plan-7 C26 0.020
KQ7 plan-7 C24 0.020
KQ7 plan-7 C27 0.020
KQ7 plan-7 C31 0.020
KQ7 plan-7 C28 0.020
KQ7 plan-7 C29 0.020
KQ7 plan-7 N30 0.020
KQ7 plan-7 H27 0.020
KQ7 plan-7 H28 0.020
KQ7 plan-7 N32 0.020
KQ7 plan-7 H31 0.020
KQ7 plan-7 HN32 0.020
KQ7 plan-8 N32 0.020
KQ7 plan-8 C29 0.020
KQ7 plan-8 C33 0.020
KQ7 plan-8 HN32 0.020
# ------------------------------------------------------
|
