File: QN3.cif

package info (click to toggle)
refmac-dictionary 5.41-3
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid, trixie
  • size: 217,852 kB
file content (529 lines) | stat: -rw-r--r-- 24,800 bytes parent folder | download | duplicates (3)
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
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
QN3      QN3 'N,N'-(3S,4S)-pyrrolidine-3,4-diylbis' non-polymer        70  41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_QN3
#
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
 QN3           CL3    CL   CL        0.000      0.000    0.000    0.000
 QN3           C20    C    CR6       0.000     -0.887   -1.280   -0.767
 QN3           C5     C    CR16      0.000     -0.274   -2.496   -1.012
 QN3           H5     H    H         0.000      0.759   -2.649   -0.725
 QN3           C6     C    CR16      0.000     -0.980   -3.516   -1.622
 QN3           H6     H    H         0.000     -0.501   -4.468   -1.813
 QN3           C27    C    CR6       0.000     -2.207   -1.086   -1.134
 QN3           C18    C    CR16      0.000     -2.911   -2.103   -1.749
 QN3           H18    H    H         0.000     -3.942   -1.948   -2.043
 QN3           C2     C    CR16      0.000     -2.299   -3.320   -1.988
 QN3           H2     H    H         0.000     -2.853   -4.120   -2.463
 QN3           S9     S    ST        0.000     -2.988    0.463   -0.823
 QN3           O11    O    OS        0.000     -2.081    1.465   -1.260
 QN3           O40    O    OS        0.000     -4.316    0.348   -1.315
 QN3           N32    N    N         0.000     -3.111    0.629    0.820
 QN3           C33    C    CH2       0.000     -2.132    1.437    1.551
 QN3           H331   H    H         0.000     -1.246    1.583    0.930
 QN3           H332   H    H         0.000     -1.849    0.920    2.470
 QN3           C34    C    CR6       0.000     -2.736    2.775    1.889
 QN3           C38    C    CR16      0.000     -3.251    3.001    3.152
 QN3           H38    H    H         0.000     -3.224    2.215    3.897
 QN3           C39    C    CR16      0.000     -3.802    4.230    3.464
 QN3           H39    H    H         0.000     -4.198    4.410    4.456
 QN3           C37    C    CR16      0.000     -3.846    5.230    2.511
 QN3           H37    H    H         0.000     -4.280    6.192    2.755
 QN3           C36    C    CR16      0.000     -3.337    5.002    1.246
 QN3           H36    H    H         0.000     -3.373    5.786    0.498
 QN3           C35    C    CR16      0.000     -2.782    3.774    0.935
 QN3           H35    H    H         0.000     -2.383    3.595   -0.056
 QN3           C24    C    CH1       0.000     -4.201   -0.032    1.543
 QN3           H24    H    H         0.000     -4.265   -1.090    1.251
 QN3           C25    C    CH2       0.000     -3.986    0.091    3.063
 QN3           H251   H    H         0.000     -3.055    0.619    3.279
 QN3           H252   H    H         0.000     -3.960   -0.896    3.530
 QN3           N22    N    NH1       0.000     -5.127    0.861    3.601
 QN3           HN22   H    H         0.000     -5.143    1.417    4.445
 QN3           C21    C    CH2       0.000     -6.245    0.651    2.646
 QN3           H211   H    H         0.000     -6.992    1.446    2.695
 QN3           H212   H    H         0.000     -6.735   -0.315    2.783
 QN3           C23    C    CH1       0.000     -5.542    0.684    1.266
 QN3           H23    H    H         0.000     -5.370    1.720    0.941
 QN3           N28    N    N         0.000     -6.324   -0.049    0.267
 QN3           C7     C    CH2       0.000     -5.970   -1.429   -0.072
 QN3           H71    H    H         0.000     -4.885   -1.543   -0.042
 QN3           H72    H    H         0.000     -6.332   -1.661   -1.076
 QN3           C12    C    CR6       0.000     -6.603   -2.369    0.921
 QN3           C14    C    CR16      0.000     -7.829   -2.945    0.645
 QN3           H14    H    H         0.000     -8.337   -2.717   -0.284
 QN3           C30    C    CR16      0.000     -8.406   -3.811    1.553
 QN3           H30    H    H         0.000     -9.363   -4.268    1.332
 QN3           C31    C    CR16      0.000     -7.764   -4.093    2.744
 QN3           H31    H    H         0.000     -8.218   -4.769    3.457
 QN3           C29    C    CR16      0.000     -6.541   -3.513    3.024
 QN3           H29    H    H         0.000     -6.038   -3.734    3.957
 QN3           C13    C    CR16      0.000     -5.961   -2.650    2.113
 QN3           H13    H    H         0.000     -5.003   -2.195    2.332
 QN3           S8     S    ST        0.000     -7.610    0.683   -0.477
 QN3           O10    O    OS        0.000     -8.582   -0.331   -0.690
 QN3           O41    O    OS        0.000     -7.875    1.872    0.256
 QN3           C26    C    CR6       0.000     -7.067    1.193   -2.074
 QN3           C17    C    CR6       0.000     -6.161    2.233   -2.198
 QN3           CL1    CL   CL        0.000     -5.555    3.029   -0.779
 QN3           C1     C    CR16      0.000     -5.731    2.629   -3.451
 QN3           H1     H    H         0.000     -5.016    3.437   -3.548
 QN3           C4     C    CR16      0.000     -6.215    1.995   -4.580
 QN3           H4     H    H         0.000     -5.882    2.308   -5.561
 QN3           C3     C    CR16      0.000     -7.123    0.960   -4.456
 QN3           H3     H    H         0.000     -7.502    0.463   -5.341
 QN3           C19    C    CR16      0.000     -7.548    0.559   -3.203
 QN3           H19    H    H         0.000     -8.259   -0.252   -3.106
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
 QN3      CL3    n/a    C20    START
 QN3      C20    CL3    C27    .
 QN3      C5     C20    C6     .
 QN3      H5     C5     .      .
 QN3      C6     C5     H6     .
 QN3      H6     C6     .      .
 QN3      C27    C20    S9     .
 QN3      C18    C27    C2     .
 QN3      H18    C18    .      .
 QN3      C2     C18    H2     .
 QN3      H2     C2     .      .
 QN3      S9     C27    N32    .
 QN3      O11    S9     .      .
 QN3      O40    S9     .      .
 QN3      N32    S9     C24    .
 QN3      C33    N32    C34    .
 QN3      H331   C33    .      .
 QN3      H332   C33    .      .
 QN3      C34    C33    C38    .
 QN3      C38    C34    C39    .
 QN3      H38    C38    .      .
 QN3      C39    C38    C37    .
 QN3      H39    C39    .      .
 QN3      C37    C39    C36    .
 QN3      H37    C37    .      .
 QN3      C36    C37    C35    .
 QN3      H36    C36    .      .
 QN3      C35    C36    H35    .
 QN3      H35    C35    .      .
 QN3      C24    N32    C25    .
 QN3      H24    C24    .      .
 QN3      C25    C24    N22    .
 QN3      H251   C25    .      .
 QN3      H252   C25    .      .
 QN3      N22    C25    C21    .
 QN3      HN22   N22    .      .
 QN3      C21    N22    C23    .
 QN3      H211   C21    .      .
 QN3      H212   C21    .      .
 QN3      C23    C21    N28    .
 QN3      H23    C23    .      .
 QN3      N28    C23    S8     .
 QN3      C7     N28    C12    .
 QN3      H71    C7     .      .
 QN3      H72    C7     .      .
 QN3      C12    C7     C14    .
 QN3      C14    C12    C30    .
 QN3      H14    C14    .      .
 QN3      C30    C14    C31    .
 QN3      H30    C30    .      .
 QN3      C31    C30    C29    .
 QN3      H31    C31    .      .
 QN3      C29    C31    C13    .
 QN3      H29    C29    .      .
 QN3      C13    C29    H13    .
 QN3      H13    C13    .      .
 QN3      S8     N28    C26    .
 QN3      O10    S8     .      .
 QN3      O41    S8     .      .
 QN3      C26    S8     C17    .
 QN3      C17    C26    C1     .
 QN3      CL1    C17    .      .
 QN3      C1     C17    C4     .
 QN3      H1     C1     .      .
 QN3      C4     C1     C3     .
 QN3      H4     C4     .      .
 QN3      C3     C4     C19    .
 QN3      H3     C3     .      .
 QN3      C19    C3     H19    .
 QN3      H19    C19    .      END
 QN3      C2     C6     .    ADD
 QN3      C24    C23    .    ADD
 QN3      C26    C19    .    ADD
 QN3      C12    C13    .    ADD
 QN3      C34    C35    .    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
 QN3      O41    S8        double      1.436    0.020
 QN3      C13    C29       double      1.390    0.020
 QN3      C29    C31       single      1.390    0.020
 QN3      CL1    C17       single      1.795    0.020
 QN3      C12    C13       single      1.390    0.020
 QN3      C31    C30       double      1.390    0.020
 QN3      C1     C17       double      1.390    0.020
 QN3      C17    C26       single      1.487    0.020
 QN3      C12    C7        single      1.511    0.020
 QN3      C14    C12       double      1.390    0.020
 QN3      C30    C14       single      1.390    0.020
 QN3      C4     C1        single      1.390    0.020
 QN3      C26    S8        single      1.595    0.020
 QN3      O10    S8        double      1.436    0.020
 QN3      S8     N28       single      1.520    0.020
 QN3      C7     N28       single      1.455    0.020
 QN3      C26    C19       double      1.390    0.020
 QN3      C3     C4        double      1.390    0.020
 QN3      C19    C3        single      1.390    0.020
 QN3      N28    C23       single      1.455    0.020
 QN3      C20    CL3       single      1.795    0.020
 QN3      O11    S9        double      1.436    0.020
 QN3      C24    C23       single      1.524    0.020
 QN3      C23    C21       single      1.524    0.020
 QN3      C25    C24       single      1.524    0.020
 QN3      C24    N32       single      1.455    0.020
 QN3      C21    N22       single      1.450    0.020
 QN3      N22    C25       single      1.450    0.020
 QN3      C5     C20       double      1.390    0.020
 QN3      C27    C20       single      1.487    0.020
 QN3      N32    S9        single      1.520    0.020
 QN3      S9     C27       single      1.595    0.020
 QN3      O40    S9        double      1.436    0.020
 QN3      C33    N32       single      1.455    0.020
 QN3      C35    C36       double      1.390    0.020
 QN3      C36    C37       single      1.390    0.020
 QN3      C6     C5        single      1.390    0.020
 QN3      C34    C35       single      1.390    0.020
 QN3      C18    C27       double      1.390    0.020
 QN3      C37    C39       double      1.390    0.020
 QN3      C34    C33       single      1.511    0.020
 QN3      C38    C34       double      1.390    0.020
 QN3      C2     C6        double      1.390    0.020
 QN3      C2     C18       single      1.390    0.020
 QN3      C39    C38       single      1.390    0.020
 QN3      H2     C2        single      1.083    0.020
 QN3      H6     C6        single      1.083    0.020
 QN3      H5     C5        single      1.083    0.020
 QN3      H24    C24       single      1.099    0.020
 QN3      H23    C23       single      1.099    0.020
 QN3      H19    C19       single      1.083    0.020
 QN3      H3     C3        single      1.083    0.020
 QN3      H4     C4        single      1.083    0.020
 QN3      H1     C1        single      1.083    0.020
 QN3      H71    C7        single      1.092    0.020
 QN3      H72    C7        single      1.092    0.020
 QN3      H13    C13       single      1.083    0.020
 QN3      H29    C29       single      1.083    0.020
 QN3      H31    C31       single      1.083    0.020
 QN3      H30    C30       single      1.083    0.020
 QN3      H14    C14       single      1.083    0.020
 QN3      H211   C21       single      1.092    0.020
 QN3      H212   C21       single      1.092    0.020
 QN3      HN22   N22       single      1.010    0.020
 QN3      H251   C25       single      1.092    0.020
 QN3      H252   C25       single      1.092    0.020
 QN3      H331   C33       single      1.092    0.020
 QN3      H332   C33       single      1.092    0.020
 QN3      H35    C35       single      1.083    0.020
 QN3      H36    C36       single      1.083    0.020
 QN3      H37    C37       single      1.083    0.020
 QN3      H39    C39       single      1.083    0.020
 QN3      H38    C38       single      1.083    0.020
 QN3      H18    C18       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
 QN3      CL3    C20    C5      120.000    3.000
 QN3      CL3    C20    C27     120.000    3.000
 QN3      C5     C20    C27     120.000    3.000
 QN3      C20    C5     H5      120.000    3.000
 QN3      C20    C5     C6      120.000    3.000
 QN3      H5     C5     C6      120.000    3.000
 QN3      C5     C6     H6      120.000    3.000
 QN3      C5     C6     C2      120.000    3.000
 QN3      H6     C6     C2      120.000    3.000
 QN3      C20    C27    C18     120.000    3.000
 QN3      C20    C27    S9      120.000    3.000
 QN3      C18    C27    S9      120.000    3.000
 QN3      C27    C18    H18     120.000    3.000
 QN3      C27    C18    C2      120.000    3.000
 QN3      H18    C18    C2      120.000    3.000
 QN3      C18    C2     H2      120.000    3.000
 QN3      C18    C2     C6      120.000    3.000
 QN3      H2     C2     C6      120.000    3.000
 QN3      C27    S9     O11     109.500    3.000
 QN3      C27    S9     O40     109.500    3.000
 QN3      C27    S9     N32     109.500    3.000
 QN3      O11    S9     O40     109.500    3.000
 QN3      O11    S9     N32     109.500    3.000
 QN3      O40    S9     N32     109.500    3.000
 QN3      S9     N32    C33     120.000    3.000
 QN3      S9     N32    C24     120.000    3.000
 QN3      C33    N32    C24     112.000    3.000
 QN3      N32    C33    H331    109.470    3.000
 QN3      N32    C33    H332    109.470    3.000
 QN3      N32    C33    C34     109.470    3.000
 QN3      H331   C33    H332    107.900    3.000
 QN3      H331   C33    C34     109.470    3.000
 QN3      H332   C33    C34     109.470    3.000
 QN3      C33    C34    C38     120.000    3.000
 QN3      C33    C34    C35     120.000    3.000
 QN3      C38    C34    C35     120.000    3.000
 QN3      C34    C38    H38     120.000    3.000
 QN3      C34    C38    C39     120.000    3.000
 QN3      H38    C38    C39     120.000    3.000
 QN3      C38    C39    H39     120.000    3.000
 QN3      C38    C39    C37     120.000    3.000
 QN3      H39    C39    C37     120.000    3.000
 QN3      C39    C37    H37     120.000    3.000
 QN3      C39    C37    C36     120.000    3.000
 QN3      H37    C37    C36     120.000    3.000
 QN3      C37    C36    H36     120.000    3.000
 QN3      C37    C36    C35     120.000    3.000
 QN3      H36    C36    C35     120.000    3.000
 QN3      C36    C35    H35     120.000    3.000
 QN3      C36    C35    C34     120.000    3.000
 QN3      H35    C35    C34     120.000    3.000
 QN3      N32    C24    H24     109.470    3.000
 QN3      N32    C24    C25     105.000    3.000
 QN3      N32    C24    C23     105.000    3.000
 QN3      H24    C24    C25     108.340    3.000
 QN3      H24    C24    C23     108.340    3.000
 QN3      C25    C24    C23     111.000    3.000
 QN3      C24    C25    H251    109.470    3.000
 QN3      C24    C25    H252    109.470    3.000
 QN3      C24    C25    N22     110.000    3.000
 QN3      H251   C25    H252    107.900    3.000
 QN3      H251   C25    N22     109.470    3.000
 QN3      H252   C25    N22     109.470    3.000
 QN3      C25    N22    HN22    118.500    3.000
 QN3      C25    N22    C21     120.000    3.000
 QN3      HN22   N22    C21     118.500    3.000
 QN3      N22    C21    H211    109.470    3.000
 QN3      N22    C21    H212    109.470    3.000
 QN3      N22    C21    C23     110.000    3.000
 QN3      H211   C21    H212    107.900    3.000
 QN3      H211   C21    C23     109.470    3.000
 QN3      H212   C21    C23     109.470    3.000
 QN3      C21    C23    H23     108.340    3.000
 QN3      C21    C23    N28     105.000    3.000
 QN3      C21    C23    C24     111.000    3.000
 QN3      H23    C23    N28     109.470    3.000
 QN3      H23    C23    C24     108.340    3.000
 QN3      N28    C23    C24     105.000    3.000
 QN3      C23    N28    C7      112.000    3.000
 QN3      C23    N28    S8      120.000    3.000
 QN3      C7     N28    S8      120.000    3.000
 QN3      N28    C7     H71     109.470    3.000
 QN3      N28    C7     H72     109.470    3.000
 QN3      N28    C7     C12     109.470    3.000
 QN3      H71    C7     H72     107.900    3.000
 QN3      H71    C7     C12     109.470    3.000
 QN3      H72    C7     C12     109.470    3.000
 QN3      C7     C12    C14     120.000    3.000
 QN3      C7     C12    C13     120.000    3.000
 QN3      C14    C12    C13     120.000    3.000
 QN3      C12    C14    H14     120.000    3.000
 QN3      C12    C14    C30     120.000    3.000
 QN3      H14    C14    C30     120.000    3.000
 QN3      C14    C30    H30     120.000    3.000
 QN3      C14    C30    C31     120.000    3.000
 QN3      H30    C30    C31     120.000    3.000
 QN3      C30    C31    H31     120.000    3.000
 QN3      C30    C31    C29     120.000    3.000
 QN3      H31    C31    C29     120.000    3.000
 QN3      C31    C29    H29     120.000    3.000
 QN3      C31    C29    C13     120.000    3.000
 QN3      H29    C29    C13     120.000    3.000
 QN3      C29    C13    H13     120.000    3.000
 QN3      C29    C13    C12     120.000    3.000
 QN3      H13    C13    C12     120.000    3.000
 QN3      N28    S8     O10     109.500    3.000
 QN3      N28    S8     O41     109.500    3.000
 QN3      N28    S8     C26     109.500    3.000
 QN3      O10    S8     O41     109.500    3.000
 QN3      O10    S8     C26     109.500    3.000
 QN3      O41    S8     C26     109.500    3.000
 QN3      S8     C26    C17     120.000    3.000
 QN3      S8     C26    C19     120.000    3.000
 QN3      C17    C26    C19     120.000    3.000
 QN3      C26    C17    CL1     120.000    3.000
 QN3      C26    C17    C1      120.000    3.000
 QN3      CL1    C17    C1      120.000    3.000
 QN3      C17    C1     H1      120.000    3.000
 QN3      C17    C1     C4      120.000    3.000
 QN3      H1     C1     C4      120.000    3.000
 QN3      C1     C4     H4      120.000    3.000
 QN3      C1     C4     C3      120.000    3.000
 QN3      H4     C4     C3      120.000    3.000
 QN3      C4     C3     H3      120.000    3.000
 QN3      C4     C3     C19     120.000    3.000
 QN3      H3     C3     C19     120.000    3.000
 QN3      C3     C19    H19     120.000    3.000
 QN3      C3     C19    C26     120.000    3.000
 QN3      H19    C19    C26     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
 QN3      CONST_1  CL3    C20    C5     C6       180.000    0.000   0
 QN3      CONST_2  C20    C5     C6     C2         0.000    0.000   0
 QN3      CONST_3  CL3    C20    C27    S9         0.000    0.000   0
 QN3      CONST_4  C20    C27    C18    C2         0.000    0.000   0
 QN3      CONST_5  C27    C18    C2     C6         0.000    0.000   0
 QN3      CONST_6  C18    C2     C6     C5         0.000    0.000   0
 QN3      var_1    C20    C27    S9     N32      -66.782   20.000   1
 QN3      var_2    C27    S9     N32    C24      -81.110   20.000   1
 QN3      var_3    S9     N32    C33    C34      102.351   20.000   1
 QN3      var_4    N32    C33    C34    C38       99.170   20.000   2
 QN3      CONST_7  C33    C34    C35    C36      180.000    0.000   0
 QN3      CONST_8  C33    C34    C38    C39      180.000    0.000   0
 QN3      CONST_9  C34    C38    C39    C37        0.000    0.000   0
 QN3      CONST_10 C38    C39    C37    C36        0.000    0.000   0
 QN3      CONST_11 C39    C37    C36    C35        0.000    0.000   0
 QN3      CONST_12 C37    C36    C35    C34        0.000    0.000   0
 QN3      var_5    S9     N32    C24    C25      171.516   20.000   3
 QN3      var_6    N32    C24    C23    C21     -150.000   20.000   3
 QN3      var_7    N32    C24    C25    N22      120.000   20.000   3
 QN3      var_8    C24    C25    N22    C21       30.000   20.000   3
 QN3      var_9    C25    N22    C21    C23      -30.000   20.000   3
 QN3      var_10   N22    C21    C23    N28      150.000   20.000   3
 QN3      var_11   C21    C23    N28    S8        81.516   20.000   3
 QN3      var_12   C23    N28    C7     C12       84.397   20.000   1
 QN3      var_13   N28    C7     C12    C14       94.026   20.000   2
 QN3      CONST_13 C7     C12    C13    C29      180.000    0.000   0
 QN3      CONST_14 C7     C12    C14    C30      180.000    0.000   0
 QN3      CONST_15 C12    C14    C30    C31        0.000    0.000   0
 QN3      CONST_16 C14    C30    C31    C29        0.000    0.000   0
 QN3      CONST_17 C30    C31    C29    C13        0.000    0.000   0
 QN3      CONST_18 C31    C29    C13    C12        0.000    0.000   0
 QN3      var_14   C23    N28    S8     C26      101.159   20.000   1
 QN3      var_15   N28    S8     C26    C17      -69.947   20.000   1
 QN3      CONST_19 S8     C26    C19    C3       180.000    0.000   0
 QN3      CONST_20 S8     C26    C17    C1       180.000    0.000   0
 QN3      CONST_21 C26    C17    C1     C4         0.000    0.000   0
 QN3      CONST_22 C17    C1     C4     C3         0.000    0.000   0
 QN3      CONST_23 C1     C4     C3     C19        0.000    0.000   0
 QN3      CONST_24 C4     C3     C19    C26        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
 QN3      chir_01  S9     C27    N32    O11       negativ
 QN3      chir_02  C24    N32    C23    C25       positiv
 QN3      chir_03  C23    C24    N28    C21       negativ
 QN3      chir_04  S8     N28    O10    O41       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
 QN3      plan-1    C2        0.020
 QN3      plan-1    C6        0.020
 QN3      plan-1    C18       0.020
 QN3      plan-1    H2        0.020
 QN3      plan-1    C5        0.020
 QN3      plan-1    C20       0.020
 QN3      plan-1    C27       0.020
 QN3      plan-1    H6        0.020
 QN3      plan-1    H5        0.020
 QN3      plan-1    CL3       0.020
 QN3      plan-1    S9        0.020
 QN3      plan-1    H18       0.020
 QN3      plan-2    N32       0.020
 QN3      plan-2    S9        0.020
 QN3      plan-2    C24       0.020
 QN3      plan-2    C33       0.020
 QN3      plan-3    N28       0.020
 QN3      plan-3    C23       0.020
 QN3      plan-3    S8        0.020
 QN3      plan-3    C7        0.020
 QN3      plan-4    C26       0.020
 QN3      plan-4    S8        0.020
 QN3      plan-4    C19       0.020
 QN3      plan-4    C17       0.020
 QN3      plan-4    C3        0.020
 QN3      plan-4    C4        0.020
 QN3      plan-4    C1        0.020
 QN3      plan-4    H19       0.020
 QN3      plan-4    H3        0.020
 QN3      plan-4    H4        0.020
 QN3      plan-4    H1        0.020
 QN3      plan-4    CL1       0.020
 QN3      plan-5    C12       0.020
 QN3      plan-5    C7        0.020
 QN3      plan-5    C13       0.020
 QN3      plan-5    C14       0.020
 QN3      plan-5    C29       0.020
 QN3      plan-5    C31       0.020
 QN3      plan-5    C30       0.020
 QN3      plan-5    H13       0.020
 QN3      plan-5    H29       0.020
 QN3      plan-5    H31       0.020
 QN3      plan-5    H30       0.020
 QN3      plan-5    H14       0.020
 QN3      plan-6    N22       0.020
 QN3      plan-6    C21       0.020
 QN3      plan-6    C25       0.020
 QN3      plan-6    HN22      0.020
 QN3      plan-7    C34       0.020
 QN3      plan-7    C33       0.020
 QN3      plan-7    C35       0.020
 QN3      plan-7    C38       0.020
 QN3      plan-7    C36       0.020
 QN3      plan-7    C37       0.020
 QN3      plan-7    C39       0.020
 QN3      plan-7    H35       0.020
 QN3      plan-7    H36       0.020
 QN3      plan-7    H37       0.020
 QN3      plan-7    H39       0.020
 QN3      plan-7    H38       0.020
# ------------------------------------------------------