File: INA.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 (590 lines) | stat: -rw-r--r-- 27,711 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
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
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
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
INA      INA '1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCIN' non-polymer        82  42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_INA
#
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
 INA           O39    O    O         0.000      0.000    0.000    0.000
 INA           C38    C    C         0.000      0.187    0.933   -0.750
 INA           C33    C    CH1       0.000      1.563    1.533   -0.879
 INA           H33    H    H         0.000      1.476    2.618   -1.031
 INA           C34    C    CH2       0.000      2.282    0.907   -2.076
 INA           H341   H    H         0.000      1.686    1.058   -2.978
 INA           H342   H    H         0.000      2.413   -0.163   -1.902
 INA           C35    C    CH1       0.000      3.652    1.568   -2.251
 INA           H35    H    H         0.000      4.221    1.484   -1.315
 INA           C37    C    CH3       0.000      3.463    3.045   -2.601
 INA           H373   H    H         0.000      2.989    3.542   -1.795
 INA           H372   H    H         0.000      4.408    3.489   -2.783
 INA           H371   H    H         0.000      2.862    3.129   -3.470
 INA           C36    C    CH3       0.000      4.415    0.869   -3.377
 INA           H363   H    H         0.000      4.547   -0.154   -3.134
 INA           H362   H    H         0.000      3.867    0.949   -4.280
 INA           H361   H    H         0.000      5.363    1.326   -3.499
 INA           N42    N    NH1       0.000      2.326    1.270    0.343
 INA           HN2    H    H         0.000      2.515    0.319    0.626
 INA           C31    C    C         0.000      2.776    2.297    1.090
 INA           O32    O    O         0.000      2.641    3.439    0.698
 INA           O30    O    O2        0.000      3.374    2.058    2.271
 INA           C29    C    CH2       0.000      3.859    3.164    3.077
 INA           H291   H    H         0.000      3.025    3.822    3.331
 INA           H292   H    H         0.000      4.605    3.726    2.511
 INA           C26    C    CR6       0.000      4.483    2.631    4.341
 INA           C25    C    CR16      0.000      5.829    2.322    4.371
 INA           H25    H    H         0.000      6.436    2.464    3.486
 INA           C24    C    CR16      0.000      6.400    1.833    5.530
 INA           H24    H    H         0.000      7.455    1.590    5.554
 INA           C27    C    CR16      0.000      3.708    2.455    5.473
 INA           H27    H    H         0.000      2.654    2.704    5.451
 INA           C28    C    CR16      0.000      4.278    1.963    6.632
 INA           H28    H    H         0.000      3.670    1.820    7.516
 INA           C23    C    CR16      0.000      5.625    1.653    6.660
 INA           H23    H    H         0.000      6.073    1.269    7.569
 INA           N40    N    NH1       0.000     -0.837    1.434   -1.471
 INA           HN4    H    H         0.000     -0.693    2.246   -2.055
 INA           N41    N    NH1       0.000     -2.099    0.829   -1.409
 INA           HN1    H    H         0.000     -2.262    0.066   -0.768
 INA           C21    C    C         0.000     -3.095    1.265   -2.206
 INA           O22    O    O         0.000     -2.876    2.124   -3.037
 INA           N19    N    NH1       0.000     -4.332    0.747   -2.081
 INA           HN9    H    H         0.000     -5.091    1.113   -2.639
 INA           N18    N    NH1       0.000     -4.566   -0.298   -1.179
 INA           HN8    H    H         0.000     -3.812   -0.650   -0.607
 INA           C16    C    C         0.000     -5.799   -0.834   -1.073
 INA           O17    O    O         0.000     -6.683   -0.475   -1.823
 INA           C11    C    CH1       0.000     -6.080   -1.877   -0.023
 INA           H11    H    H         0.000     -5.493   -1.655    0.879
 INA           C12    C    CH2       0.000     -5.690   -3.256   -0.558
 INA           H121   H    H         0.000     -4.646   -3.240   -0.878
 INA           H122   H    H         0.000     -6.327   -3.509   -1.408
 INA           C13    C    CH1       0.000     -5.872   -4.301    0.545
 INA           H13    H    H         0.000     -6.897   -4.246    0.937
 INA           C15    C    CH3       0.000     -4.879   -4.026    1.676
 INA           H153   H    H         0.000     -5.096   -3.089    2.118
 INA           H152   H    H         0.000     -4.956   -4.788    2.408
 INA           H151   H    H         0.000     -3.894   -4.011    1.286
 INA           C14    C    CH3       0.000     -5.618   -5.697   -0.028
 INA           H143   H    H         0.000     -6.305   -5.888   -0.812
 INA           H142   H    H         0.000     -4.630   -5.751   -0.405
 INA           H141   H    H         0.000     -5.744   -6.421    0.735
 INA           N20    N    NH1       0.000     -7.507   -1.866    0.307
 INA           HN0    H    H         0.000     -8.195   -1.979   -0.423
 INA           C9     C    C         0.000     -7.902   -1.705    1.585
 INA           O10    O    O         0.000     -7.078   -1.502    2.454
 INA           O8     O    O2        0.000     -9.210   -1.771    1.898
 INA           C7     C    CH2       0.000     -9.635   -1.597    3.276
 INA           H71    H    H         0.000     -9.325   -0.612    3.631
 INA           H72    H    H         0.000     -9.176   -2.368    3.898
 INA           C4     C    CR6       0.000    -11.136   -1.713    3.357
 INA           C3     C    CR16      0.000    -11.723   -2.944    3.573
 INA           H3     H    H         0.000    -11.105   -3.826    3.684
 INA           C2     C    CR16      0.000    -13.099   -3.051    3.647
 INA           H2     H    H         0.000    -13.558   -4.017    3.816
 INA           C5     C    CR16      0.000    -11.924   -0.586    3.219
 INA           H5     H    H         0.000    -11.463    0.381    3.057
 INA           C6     C    CR16      0.000    -13.300   -0.693    3.289
 INA           H6     H    H         0.000    -13.918    0.189    3.176
 INA           C1     C    CR16      0.000    -13.888   -1.925    3.505
 INA           H1     H    H         0.000    -14.967   -2.009    3.562
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
 INA      O39    n/a    C38    START
 INA      C38    O39    N40    .
 INA      C33    C38    N42    .
 INA      H33    C33    .      .
 INA      C34    C33    C35    .
 INA      H341   C34    .      .
 INA      H342   C34    .      .
 INA      C35    C34    C36    .
 INA      H35    C35    .      .
 INA      C37    C35    H371   .
 INA      H373   C37    .      .
 INA      H372   C37    .      .
 INA      H371   C37    .      .
 INA      C36    C35    H361   .
 INA      H363   C36    .      .
 INA      H362   C36    .      .
 INA      H361   C36    .      .
 INA      N42    C33    C31    .
 INA      HN2    N42    .      .
 INA      C31    N42    O30    .
 INA      O32    C31    .      .
 INA      O30    C31    C29    .
 INA      C29    O30    C26    .
 INA      H291   C29    .      .
 INA      H292   C29    .      .
 INA      C26    C29    C27    .
 INA      C25    C26    C24    .
 INA      H25    C25    .      .
 INA      C24    C25    H24    .
 INA      H24    C24    .      .
 INA      C27    C26    C28    .
 INA      H27    C27    .      .
 INA      C28    C27    C23    .
 INA      H28    C28    .      .
 INA      C23    C28    H23    .
 INA      H23    C23    .      .
 INA      N40    C38    N41    .
 INA      HN4    N40    .      .
 INA      N41    N40    C21    .
 INA      HN1    N41    .      .
 INA      C21    N41    N19    .
 INA      O22    C21    .      .
 INA      N19    C21    N18    .
 INA      HN9    N19    .      .
 INA      N18    N19    C16    .
 INA      HN8    N18    .      .
 INA      C16    N18    C11    .
 INA      O17    C16    .      .
 INA      C11    C16    N20    .
 INA      H11    C11    .      .
 INA      C12    C11    C13    .
 INA      H121   C12    .      .
 INA      H122   C12    .      .
 INA      C13    C12    C14    .
 INA      H13    C13    .      .
 INA      C15    C13    H151   .
 INA      H153   C15    .      .
 INA      H152   C15    .      .
 INA      H151   C15    .      .
 INA      C14    C13    H141   .
 INA      H143   C14    .      .
 INA      H142   C14    .      .
 INA      H141   C14    .      .
 INA      N20    C11    C9     .
 INA      HN0    N20    .      .
 INA      C9     N20    O8     .
 INA      O10    C9     .      .
 INA      O8     C9     C7     .
 INA      C7     O8     C4     .
 INA      H71    C7     .      .
 INA      H72    C7     .      .
 INA      C4     C7     C5     .
 INA      C3     C4     C2     .
 INA      H3     C3     .      .
 INA      C2     C3     H2     .
 INA      H2     C2     .      .
 INA      C5     C4     C6     .
 INA      H5     C5     .      .
 INA      C6     C5     C1     .
 INA      H6     C6     .      .
 INA      C1     C6     H1     .
 INA      H1     C1     .      END
 INA      C1     C2     .    ADD
 INA      C23    C24    .    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
 INA      C1     C2        double      1.390    0.020
 INA      C1     C6        single      1.390    0.020
 INA      H1     C1        single      1.083    0.020
 INA      C2     C3        single      1.390    0.020
 INA      H2     C2        single      1.083    0.020
 INA      C3     C4        double      1.390    0.020
 INA      H3     C3        single      1.083    0.020
 INA      C5     C4        single      1.390    0.020
 INA      C4     C7        single      1.511    0.020
 INA      C6     C5        double      1.390    0.020
 INA      H5     C5        single      1.083    0.020
 INA      H6     C6        single      1.083    0.020
 INA      C7     O8        single      1.426    0.020
 INA      H71    C7        single      1.092    0.020
 INA      H72    C7        single      1.092    0.020
 INA      O8     C9        single      1.454    0.020
 INA      O10    C9        double      1.220    0.020
 INA      C9     N20       single      1.330    0.020
 INA      C12    C11       single      1.524    0.020
 INA      C11    C16       single      1.500    0.020
 INA      N20    C11       single      1.450    0.020
 INA      H11    C11       single      1.099    0.020
 INA      C13    C12       single      1.524    0.020
 INA      H121   C12       single      1.092    0.020
 INA      H122   C12       single      1.092    0.020
 INA      C14    C13       single      1.524    0.020
 INA      C15    C13       single      1.524    0.020
 INA      H13    C13       single      1.099    0.020
 INA      H141   C14       single      1.059    0.020
 INA      H142   C14       single      1.059    0.020
 INA      H143   C14       single      1.059    0.020
 INA      H151   C15       single      1.059    0.020
 INA      H152   C15       single      1.059    0.020
 INA      H153   C15       single      1.059    0.020
 INA      O17    C16       double      1.220    0.020
 INA      C16    N18       single      1.330    0.020
 INA      N18    N19       single      1.400    0.020
 INA      HN8    N18       single      1.010    0.020
 INA      N19    C21       single      1.330    0.020
 INA      HN9    N19       single      1.010    0.020
 INA      HN0    N20       single      1.010    0.020
 INA      O22    C21       double      1.220    0.020
 INA      C21    N41       single      1.330    0.020
 INA      C23    C24       double      1.390    0.020
 INA      C23    C28       single      1.390    0.020
 INA      H23    C23       single      1.083    0.020
 INA      C24    C25       single      1.390    0.020
 INA      H24    C24       single      1.083    0.020
 INA      C25    C26       double      1.390    0.020
 INA      H25    C25       single      1.083    0.020
 INA      C27    C26       single      1.390    0.020
 INA      C26    C29       single      1.511    0.020
 INA      C28    C27       double      1.390    0.020
 INA      H27    C27       single      1.083    0.020
 INA      H28    C28       single      1.083    0.020
 INA      C29    O30       single      1.426    0.020
 INA      H291   C29       single      1.092    0.020
 INA      H292   C29       single      1.092    0.020
 INA      O30    C31       single      1.454    0.020
 INA      O32    C31       double      1.220    0.020
 INA      C31    N42       single      1.330    0.020
 INA      C34    C33       single      1.524    0.020
 INA      C33    C38       single      1.500    0.020
 INA      N42    C33       single      1.450    0.020
 INA      H33    C33       single      1.099    0.020
 INA      C35    C34       single      1.524    0.020
 INA      H341   C34       single      1.092    0.020
 INA      H342   C34       single      1.092    0.020
 INA      C36    C35       single      1.524    0.020
 INA      C37    C35       single      1.524    0.020
 INA      H35    C35       single      1.099    0.020
 INA      H361   C36       single      1.059    0.020
 INA      H362   C36       single      1.059    0.020
 INA      H363   C36       single      1.059    0.020
 INA      H371   C37       single      1.059    0.020
 INA      H372   C37       single      1.059    0.020
 INA      H373   C37       single      1.059    0.020
 INA      C38    O39       double      1.220    0.020
 INA      N40    C38       single      1.330    0.020
 INA      N41    N40       single      1.400    0.020
 INA      HN4    N40       single      1.010    0.020
 INA      HN1    N41       single      1.010    0.020
 INA      HN2    N42       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
 INA      O39    C38    C33     120.500    3.000
 INA      O39    C38    N40     123.000    3.000
 INA      C33    C38    N40     116.500    3.000
 INA      C38    C33    H33     108.810    3.000
 INA      C38    C33    C34     109.470    3.000
 INA      C38    C33    N42     111.600    3.000
 INA      H33    C33    C34     108.340    3.000
 INA      H33    C33    N42     108.550    3.000
 INA      C34    C33    N42     110.000    3.000
 INA      C33    C34    H341    109.470    3.000
 INA      C33    C34    H342    109.470    3.000
 INA      C33    C34    C35     111.000    3.000
 INA      H341   C34    H342    107.900    3.000
 INA      H341   C34    C35     109.470    3.000
 INA      H342   C34    C35     109.470    3.000
 INA      C34    C35    H35     108.340    3.000
 INA      C34    C35    C37     111.000    3.000
 INA      C34    C35    C36     111.000    3.000
 INA      H35    C35    C37     108.340    3.000
 INA      H35    C35    C36     108.340    3.000
 INA      C37    C35    C36     111.000    3.000
 INA      C35    C37    H373    109.470    3.000
 INA      C35    C37    H372    109.470    3.000
 INA      C35    C37    H371    109.470    3.000
 INA      H373   C37    H372    109.470    3.000
 INA      H373   C37    H371    109.470    3.000
 INA      H372   C37    H371    109.470    3.000
 INA      C35    C36    H363    109.470    3.000
 INA      C35    C36    H362    109.470    3.000
 INA      C35    C36    H361    109.470    3.000
 INA      H363   C36    H362    109.470    3.000
 INA      H363   C36    H361    109.470    3.000
 INA      H362   C36    H361    109.470    3.000
 INA      C33    N42    HN2     118.500    3.000
 INA      C33    N42    C31     121.500    3.000
 INA      HN2    N42    C31     120.000    3.000
 INA      N42    C31    O32     123.000    3.000
 INA      N42    C31    O30     118.000    3.000
 INA      O32    C31    O30     119.000    3.000
 INA      C31    O30    C29     120.000    3.000
 INA      O30    C29    H291    109.470    3.000
 INA      O30    C29    H292    109.470    3.000
 INA      O30    C29    C26     109.470    3.000
 INA      H291   C29    H292    107.900    3.000
 INA      H291   C29    C26     109.470    3.000
 INA      H292   C29    C26     109.470    3.000
 INA      C29    C26    C25     120.000    3.000
 INA      C29    C26    C27     120.000    3.000
 INA      C25    C26    C27     120.000    3.000
 INA      C26    C25    H25     120.000    3.000
 INA      C26    C25    C24     120.000    3.000
 INA      H25    C25    C24     120.000    3.000
 INA      C25    C24    H24     120.000    3.000
 INA      C25    C24    C23     120.000    3.000
 INA      H24    C24    C23     120.000    3.000
 INA      C26    C27    H27     120.000    3.000
 INA      C26    C27    C28     120.000    3.000
 INA      H27    C27    C28     120.000    3.000
 INA      C27    C28    H28     120.000    3.000
 INA      C27    C28    C23     120.000    3.000
 INA      H28    C28    C23     120.000    3.000
 INA      C28    C23    H23     120.000    3.000
 INA      C28    C23    C24     120.000    3.000
 INA      H23    C23    C24     120.000    3.000
 INA      C38    N40    HN4     120.000    3.000
 INA      C38    N40    N41     120.000    3.000
 INA      HN4    N40    N41     120.000    3.000
 INA      N40    N41    HN1     120.000    3.000
 INA      N40    N41    C21     120.000    3.000
 INA      HN1    N41    C21     120.000    3.000
 INA      N41    C21    O22     123.000    3.000
 INA      N41    C21    N19     120.000    3.000
 INA      O22    C21    N19     123.000    3.000
 INA      C21    N19    HN9     120.000    3.000
 INA      C21    N19    N18     120.000    3.000
 INA      HN9    N19    N18     120.000    3.000
 INA      N19    N18    HN8     120.000    3.000
 INA      N19    N18    C16     120.000    3.000
 INA      HN8    N18    C16     120.000    3.000
 INA      N18    C16    O17     123.000    3.000
 INA      N18    C16    C11     116.500    3.000
 INA      O17    C16    C11     120.500    3.000
 INA      C16    C11    H11     108.810    3.000
 INA      C16    C11    C12     109.470    3.000
 INA      C16    C11    N20     111.600    3.000
 INA      H11    C11    C12     108.340    3.000
 INA      H11    C11    N20     108.550    3.000
 INA      C12    C11    N20     110.000    3.000
 INA      C11    C12    H121    109.470    3.000
 INA      C11    C12    H122    109.470    3.000
 INA      C11    C12    C13     111.000    3.000
 INA      H121   C12    H122    107.900    3.000
 INA      H121   C12    C13     109.470    3.000
 INA      H122   C12    C13     109.470    3.000
 INA      C12    C13    H13     108.340    3.000
 INA      C12    C13    C15     111.000    3.000
 INA      C12    C13    C14     111.000    3.000
 INA      H13    C13    C15     108.340    3.000
 INA      H13    C13    C14     108.340    3.000
 INA      C15    C13    C14     111.000    3.000
 INA      C13    C15    H153    109.470    3.000
 INA      C13    C15    H152    109.470    3.000
 INA      C13    C15    H151    109.470    3.000
 INA      H153   C15    H152    109.470    3.000
 INA      H153   C15    H151    109.470    3.000
 INA      H152   C15    H151    109.470    3.000
 INA      C13    C14    H143    109.470    3.000
 INA      C13    C14    H142    109.470    3.000
 INA      C13    C14    H141    109.470    3.000
 INA      H143   C14    H142    109.470    3.000
 INA      H143   C14    H141    109.470    3.000
 INA      H142   C14    H141    109.470    3.000
 INA      C11    N20    HN0     118.500    3.000
 INA      C11    N20    C9      121.500    3.000
 INA      HN0    N20    C9      120.000    3.000
 INA      N20    C9     O10     123.000    3.000
 INA      N20    C9     O8      118.000    3.000
 INA      O10    C9     O8      119.000    3.000
 INA      C9     O8     C7      120.000    3.000
 INA      O8     C7     H71     109.470    3.000
 INA      O8     C7     H72     109.470    3.000
 INA      O8     C7     C4      109.470    3.000
 INA      H71    C7     H72     107.900    3.000
 INA      H71    C7     C4      109.470    3.000
 INA      H72    C7     C4      109.470    3.000
 INA      C7     C4     C3      120.000    3.000
 INA      C7     C4     C5      120.000    3.000
 INA      C3     C4     C5      120.000    3.000
 INA      C4     C3     H3      120.000    3.000
 INA      C4     C3     C2      120.000    3.000
 INA      H3     C3     C2      120.000    3.000
 INA      C3     C2     H2      120.000    3.000
 INA      C3     C2     C1      120.000    3.000
 INA      H2     C2     C1      120.000    3.000
 INA      C4     C5     H5      120.000    3.000
 INA      C4     C5     C6      120.000    3.000
 INA      H5     C5     C6      120.000    3.000
 INA      C5     C6     H6      120.000    3.000
 INA      C5     C6     C1      120.000    3.000
 INA      H6     C6     C1      120.000    3.000
 INA      C6     C1     H1      120.000    3.000
 INA      C6     C1     C2      120.000    3.000
 INA      H1     C1     C2      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
 INA      var_1    O39    C38    C33    N42      -24.768   20.000   3
 INA      var_2    C38    C33    C34    C35      177.088   20.000   3
 INA      var_3    C33    C34    C35    C36      175.588   20.000   3
 INA      var_4    C34    C35    C37    H371     -56.458   20.000   3
 INA      var_5    C34    C35    C36    H361     179.972   20.000   3
 INA      var_6    C38    C33    N42    C31     -118.936   20.000   3
 INA      CONST_1  C33    N42    C31    O30      180.000    0.000   0
 INA      var_7    N42    C31    O30    C29     -179.966   20.000   1
 INA      var_8    C31    O30    C29    C26     -179.963   20.000   1
 INA      var_9    O30    C29    C26    C27      -90.256   20.000   2
 INA      CONST_2  C29    C26    C25    C24      180.000    0.000   0
 INA      CONST_3  C26    C25    C24    C23        0.000    0.000   0
 INA      CONST_4  C29    C26    C27    C28      180.000    0.000   0
 INA      CONST_5  C26    C27    C28    C23        0.000    0.000   0
 INA      CONST_6  C27    C28    C23    C24        0.000    0.000   0
 INA      CONST_7  C28    C23    C24    C25        0.000    0.000   0
 INA      CONST_8  O39    C38    N40    N41        0.000    0.000   0
 INA      var_10   C38    N40    N41    C21     -174.881   20.000   1
 INA      CONST_9  N40    N41    C21    N19      180.000    0.000   0
 INA      CONST_10 N41    C21    N19    N18        0.000    0.000   0
 INA      var_11   C21    N19    N18    C16     -178.683   20.000   1
 INA      CONST_11 N19    N18    C16    C11      180.000    0.000   0
 INA      var_12   N18    C16    C11    N20      154.783   20.000   3
 INA      var_13   C16    C11    C12    C13      175.606   20.000   3
 INA      var_14   C11    C12    C13    C14      174.349   20.000   3
 INA      var_15   C12    C13    C15    H151     -56.021   20.000   3
 INA      var_16   C12    C13    C14    H141    -179.957   20.000   3
 INA      var_17   C16    C11    N20    C9      -124.859   20.000   3
 INA      CONST_12 C11    N20    C9     O8       180.000    0.000   0
 INA      var_18   N20    C9     O8     C7      -179.994   20.000   1
 INA      var_19   C9     O8     C7     C4       179.904   20.000   1
 INA      var_20   O8     C7     C4     C5       -90.269   20.000   2
 INA      CONST_13 C7     C4     C3     C2       180.000    0.000   0
 INA      CONST_14 C4     C3     C2     C1         0.000    0.000   0
 INA      CONST_15 C7     C4     C5     C6       180.000    0.000   0
 INA      CONST_16 C4     C5     C6     C1         0.000    0.000   0
 INA      CONST_17 C5     C6     C1     C2         0.000    0.000   0
 INA      CONST_18 C6     C1     C2     C3         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
 INA      chir_01  C11    C12    C16    N20       negativ
 INA      chir_02  C13    C12    C14    C15       negativ
 INA      chir_03  C33    C34    C38    N42       negativ
 INA      chir_04  C35    C34    C36    C37       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
 INA      plan-1    C1        0.020
 INA      plan-1    C2        0.020
 INA      plan-1    C6        0.020
 INA      plan-1    H1        0.020
 INA      plan-1    C3        0.020
 INA      plan-1    C4        0.020
 INA      plan-1    C5        0.020
 INA      plan-1    H2        0.020
 INA      plan-1    H3        0.020
 INA      plan-1    C7        0.020
 INA      plan-1    H5        0.020
 INA      plan-1    H6        0.020
 INA      plan-2    C9        0.020
 INA      plan-2    O8        0.020
 INA      plan-2    O10       0.020
 INA      plan-2    N20       0.020
 INA      plan-2    HN0       0.020
 INA      plan-3    C16       0.020
 INA      plan-3    C11       0.020
 INA      plan-3    O17       0.020
 INA      plan-3    N18       0.020
 INA      plan-3    HN8       0.020
 INA      plan-4    N18       0.020
 INA      plan-4    C16       0.020
 INA      plan-4    N19       0.020
 INA      plan-4    HN8       0.020
 INA      plan-4    HN9       0.020
 INA      plan-5    N19       0.020
 INA      plan-5    N18       0.020
 INA      plan-5    C21       0.020
 INA      plan-5    HN9       0.020
 INA      plan-5    HN8       0.020
 INA      plan-6    N20       0.020
 INA      plan-6    C9        0.020
 INA      plan-6    C11       0.020
 INA      plan-6    HN0       0.020
 INA      plan-7    C21       0.020
 INA      plan-7    N19       0.020
 INA      plan-7    O22       0.020
 INA      plan-7    N41       0.020
 INA      plan-7    HN9       0.020
 INA      plan-7    HN1       0.020
 INA      plan-8    C23       0.020
 INA      plan-8    C24       0.020
 INA      plan-8    C28       0.020
 INA      plan-8    H23       0.020
 INA      plan-8    C25       0.020
 INA      plan-8    C26       0.020
 INA      plan-8    C27       0.020
 INA      plan-8    H24       0.020
 INA      plan-8    H25       0.020
 INA      plan-8    C29       0.020
 INA      plan-8    H27       0.020
 INA      plan-8    H28       0.020
 INA      plan-9    C31       0.020
 INA      plan-9    O30       0.020
 INA      plan-9    O32       0.020
 INA      plan-9    N42       0.020
 INA      plan-9    HN2       0.020
 INA      plan-10   C38       0.020
 INA      plan-10   C33       0.020
 INA      plan-10   O39       0.020
 INA      plan-10   N40       0.020
 INA      plan-10   HN4       0.020
 INA      plan-11   N40       0.020
 INA      plan-11   C38       0.020
 INA      plan-11   N41       0.020
 INA      plan-11   HN4       0.020
 INA      plan-11   HN1       0.020
 INA      plan-12   N41       0.020
 INA      plan-12   C21       0.020
 INA      plan-12   N40       0.020
 INA      plan-12   HN1       0.020
 INA      plan-12   HN4       0.020
 INA      plan-13   N42       0.020
 INA      plan-13   C31       0.020
 INA      plan-13   C33       0.020
 INA      plan-13   HN2       0.020
# ------------------------------------------------------