File: DEQ.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 (522 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
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
DEQ      DEQ 'DEQUALINIUM                         ' non-polymer        74  34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DEQ
#
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
 DEQ           N3     N    NH2       0.000      0.000    0.000    0.000
 DEQ           HN31   H    H         0.000      0.484   -0.869    0.207
 DEQ           HN32   H    H         0.000      0.492    0.879    0.133
 DEQ           C14    C    CR6       0.000     -1.309   -0.013   -0.455
 DEQ           C10    C    CR66      0.000     -1.992    1.192   -0.748
 DEQ           C15    C    CR16      0.000     -1.372    2.439   -0.588
 DEQ           H151   H    H         0.000     -0.351    2.498   -0.234
 DEQ           C16    C    CR16      0.000     -2.063    3.577   -0.881
 DEQ           H161   H    H         0.000     -1.583    4.540   -0.757
 DEQ           C17    C    CR16      0.000     -3.377    3.516   -1.336
 DEQ           H171   H    H         0.000     -3.906    4.434   -1.561
 DEQ           C18    C    CR16      0.000     -4.009    2.322   -1.502
 DEQ           H181   H    H         0.000     -5.033    2.292   -1.855
 DEQ           C11    C    CR66      0.000     -3.327    1.126   -1.215
 DEQ           C13    C    CR16      0.000     -1.991   -1.206   -0.640
 DEQ           H131   H    H         0.000     -1.503   -2.149   -0.427
 DEQ           C12    C    CR6       0.000     -3.300   -1.185   -1.098
 DEQ           C29    C    CH3       0.000     -4.028   -2.490   -1.294
 DEQ           H293   H    H         0.000     -3.663   -3.206   -0.604
 DEQ           H292   H    H         0.000     -5.065   -2.344   -1.134
 DEQ           H291   H    H         0.000     -3.869   -2.838   -2.281
 DEQ           N2     N    NR6       1.000     -3.924   -0.061   -1.365
 DEQ           C19    C    CH2       0.000     -5.307   -0.109   -1.846
 DEQ           H191   H    H         0.000     -5.465   -1.033   -2.406
 DEQ           H192   H    H         0.000     -5.496    0.747   -2.497
 DEQ           C20    C    CH2       0.000     -6.263   -0.065   -0.653
 DEQ           H201   H    H         0.000     -6.103    0.858   -0.093
 DEQ           H202   H    H         0.000     -6.073   -0.922   -0.003
 DEQ           C21    C    CH2       0.000     -7.708   -0.115   -1.156
 DEQ           H211   H    H         0.000     -7.866   -1.038   -1.717
 DEQ           H212   H    H         0.000     -7.896    0.742   -1.807
 DEQ           C22    C    CH2       0.000     -8.665   -0.070    0.038
 DEQ           H221   H    H         0.000     -8.504    0.853    0.598
 DEQ           H222   H    H         0.000     -8.475   -0.927    0.688
 DEQ           C23    C    CH2       0.000    -10.109   -0.120   -0.464
 DEQ           H231   H    H         0.000    -10.267   -1.044   -1.025
 DEQ           H232   H    H         0.000    -10.297    0.736   -1.115
 DEQ           C24    C    CH2       0.000    -11.065   -0.076    0.729
 DEQ           H241   H    H         0.000    -10.906    0.848    1.289
 DEQ           H242   H    H         0.000    -10.875   -0.932    1.379
 DEQ           C25    C    CH2       0.000    -12.511   -0.127    0.226
 DEQ           H251   H    H         0.000    -12.669   -1.050   -0.334
 DEQ           H252   H    H         0.000    -12.700    0.730   -0.425
 DEQ           C26    C    CH2       0.000    -13.467   -0.082    1.420
 DEQ           H261   H    H         0.000    -13.307    0.841    1.981
 DEQ           H262   H    H         0.000    -13.277   -0.939    2.071
 DEQ           C27    C    CH2       0.000    -14.911   -0.132    0.917
 DEQ           H271   H    H         0.000    -15.069   -1.055    0.357
 DEQ           H272   H    H         0.000    -15.099    0.725    0.267
 DEQ           C28    C    CH2       0.000    -15.868   -0.088    2.111
 DEQ           H281   H    H         0.000    -15.708    0.836    2.671
 DEQ           H282   H    H         0.000    -15.678   -0.944    2.761
 DEQ           N1     N    NR6       1.000    -17.251   -0.135    1.630
 DEQ           C5     C    CR66      0.000    -17.847   -1.323    1.475
 DEQ           C1     C    CR16      0.000    -17.166   -2.517    1.766
 DEQ           H11    H    H         0.000    -16.145   -2.487    2.127
 DEQ           C9     C    CR6       0.000    -17.875    0.988    1.367
 DEQ           C30    C    CH3       0.000    -17.151    2.294    1.569
 DEQ           H303   H    H         0.000    -16.113    2.150    1.412
 DEQ           H302   H    H         0.000    -17.516    3.010    0.880
 DEQ           H301   H    H         0.000    -17.314    2.639    2.557
 DEQ           C8     C    CR16      0.000    -19.184    1.009    0.903
 DEQ           H81    H    H         0.000    -19.671    1.952    0.691
 DEQ           C7     C    CR6       0.000    -19.863   -0.184    0.714
 DEQ           N4     N    NH2       0.000    -21.170   -0.197    0.251
 DEQ           HN42   H    H         0.000    -21.660   -1.077    0.113
 DEQ           HN41   H    H         0.000    -21.654    0.671    0.043
 DEQ           C6     C    CR66      0.000    -19.180   -1.389    1.006
 DEQ           C4     C    CR16      0.000    -19.798   -2.636    0.839
 DEQ           H41    H    H         0.000    -20.818   -2.695    0.481
 DEQ           C3     C    CR16      0.000    -19.106   -3.774    1.130
 DEQ           H31    H    H         0.000    -19.583   -4.738    1.001
 DEQ           C2     C    CR16      0.000    -17.794   -3.713    1.593
 DEQ           H21    H    H         0.000    -17.265   -4.630    1.818
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
 DEQ      N3     n/a    C14    START
 DEQ      HN31   N3     .      .
 DEQ      HN32   N3     .      .
 DEQ      C14    N3     C13    .
 DEQ      C10    C14    C15    .
 DEQ      C15    C10    C16    .
 DEQ      H151   C15    .      .
 DEQ      C16    C15    C17    .
 DEQ      H161   C16    .      .
 DEQ      C17    C16    C18    .
 DEQ      H171   C17    .      .
 DEQ      C18    C17    C11    .
 DEQ      H181   C18    .      .
 DEQ      C11    C18    .      .
 DEQ      C13    C14    C12    .
 DEQ      H131   C13    .      .
 DEQ      C12    C13    N2     .
 DEQ      C29    C12    H291   .
 DEQ      H293   C29    .      .
 DEQ      H292   C29    .      .
 DEQ      H291   C29    .      .
 DEQ      N2     C12    C19    .
 DEQ      C19    N2     C20    .
 DEQ      H191   C19    .      .
 DEQ      H192   C19    .      .
 DEQ      C20    C19    C21    .
 DEQ      H201   C20    .      .
 DEQ      H202   C20    .      .
 DEQ      C21    C20    C22    .
 DEQ      H211   C21    .      .
 DEQ      H212   C21    .      .
 DEQ      C22    C21    C23    .
 DEQ      H221   C22    .      .
 DEQ      H222   C22    .      .
 DEQ      C23    C22    C24    .
 DEQ      H231   C23    .      .
 DEQ      H232   C23    .      .
 DEQ      C24    C23    C25    .
 DEQ      H241   C24    .      .
 DEQ      H242   C24    .      .
 DEQ      C25    C24    C26    .
 DEQ      H251   C25    .      .
 DEQ      H252   C25    .      .
 DEQ      C26    C25    C27    .
 DEQ      H261   C26    .      .
 DEQ      H262   C26    .      .
 DEQ      C27    C26    C28    .
 DEQ      H271   C27    .      .
 DEQ      H272   C27    .      .
 DEQ      C28    C27    N1     .
 DEQ      H281   C28    .      .
 DEQ      H282   C28    .      .
 DEQ      N1     C28    C9     .
 DEQ      C5     N1     C1     .
 DEQ      C1     C5     H11    .
 DEQ      H11    C1     .      .
 DEQ      C9     N1     C8     .
 DEQ      C30    C9     H301   .
 DEQ      H303   C30    .      .
 DEQ      H302   C30    .      .
 DEQ      H301   C30    .      .
 DEQ      C8     C9     C7     .
 DEQ      H81    C8     .      .
 DEQ      C7     C8     C6     .
 DEQ      N4     C7     HN41   .
 DEQ      HN42   N4     .      .
 DEQ      HN41   N4     .      .
 DEQ      C6     C7     C4     .
 DEQ      C4     C6     C3     .
 DEQ      H41    C4     .      .
 DEQ      C3     C4     C2     .
 DEQ      H31    C3     .      .
 DEQ      C2     C3     H21    .
 DEQ      H21    C2     .      END
 DEQ      C1     C2     .    ADD
 DEQ      C5     C6     .    ADD
 DEQ      C10    C11    .    ADD
 DEQ      C11    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
 DEQ      C1     C2        double      1.390    0.020
 DEQ      C1     C5        single      1.390    0.020
 DEQ      H11    C1        single      1.083    0.020
 DEQ      C2     C3        single      1.390    0.020
 DEQ      H21    C2        single      1.083    0.020
 DEQ      C3     C4        double      1.390    0.020
 DEQ      H31    C3        single      1.083    0.020
 DEQ      C4     C6        single      1.390    0.020
 DEQ      H41    C4        single      1.083    0.020
 DEQ      C5     C6        double      1.490    0.020
 DEQ      C5     N1        single      1.410    0.020
 DEQ      C6     C7        single      1.490    0.020
 DEQ      C7     C8        double      1.390    0.020
 DEQ      N4     C7        single      1.355    0.020
 DEQ      C8     C9        single      1.390    0.020
 DEQ      H81    C8        single      1.083    0.020
 DEQ      C9     N1        double      1.337    0.020
 DEQ      C30    C9        single      1.506    0.020
 DEQ      N1     C28       single      1.465    0.020
 DEQ      C10    C11       double      1.490    0.020
 DEQ      C10    C14       single      1.490    0.020
 DEQ      C15    C10       single      1.390    0.020
 DEQ      C11    N2        single      1.410    0.020
 DEQ      C11    C18       single      1.390    0.020
 DEQ      N2     C12       double      1.337    0.020
 DEQ      C19    N2        single      1.465    0.020
 DEQ      C12    C13       single      1.390    0.020
 DEQ      C29    C12       single      1.506    0.020
 DEQ      C13    C14       double      1.390    0.020
 DEQ      H131   C13       single      1.083    0.020
 DEQ      C14    N3        single      1.355    0.020
 DEQ      C16    C15       double      1.390    0.020
 DEQ      H151   C15       single      1.083    0.020
 DEQ      C17    C16       single      1.390    0.020
 DEQ      H161   C16       single      1.083    0.020
 DEQ      C18    C17       double      1.390    0.020
 DEQ      H171   C17       single      1.083    0.020
 DEQ      H181   C18       single      1.083    0.020
 DEQ      C20    C19       single      1.524    0.020
 DEQ      H191   C19       single      1.092    0.020
 DEQ      H192   C19       single      1.092    0.020
 DEQ      C21    C20       single      1.524    0.020
 DEQ      H201   C20       single      1.092    0.020
 DEQ      H202   C20       single      1.092    0.020
 DEQ      C22    C21       single      1.524    0.020
 DEQ      H211   C21       single      1.092    0.020
 DEQ      H212   C21       single      1.092    0.020
 DEQ      C23    C22       single      1.524    0.020
 DEQ      H221   C22       single      1.092    0.020
 DEQ      H222   C22       single      1.092    0.020
 DEQ      C24    C23       single      1.524    0.020
 DEQ      H231   C23       single      1.092    0.020
 DEQ      H232   C23       single      1.092    0.020
 DEQ      C25    C24       single      1.524    0.020
 DEQ      H241   C24       single      1.092    0.020
 DEQ      H242   C24       single      1.092    0.020
 DEQ      C26    C25       single      1.524    0.020
 DEQ      H251   C25       single      1.092    0.020
 DEQ      H252   C25       single      1.092    0.020
 DEQ      C27    C26       single      1.524    0.020
 DEQ      H261   C26       single      1.092    0.020
 DEQ      H262   C26       single      1.092    0.020
 DEQ      C28    C27       single      1.524    0.020
 DEQ      H271   C27       single      1.092    0.020
 DEQ      H272   C27       single      1.092    0.020
 DEQ      H281   C28       single      1.092    0.020
 DEQ      H282   C28       single      1.092    0.020
 DEQ      H301   C30       single      1.059    0.020
 DEQ      H302   C30       single      1.059    0.020
 DEQ      H303   C30       single      1.059    0.020
 DEQ      H291   C29       single      1.059    0.020
 DEQ      H292   C29       single      1.059    0.020
 DEQ      H293   C29       single      1.059    0.020
 DEQ      HN41   N4        single      1.010    0.020
 DEQ      HN42   N4        single      1.010    0.020
 DEQ      HN31   N3        single      1.010    0.020
 DEQ      HN32   N3        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
 DEQ      HN31   N3     HN32    120.000    3.000
 DEQ      HN31   N3     C14     120.000    3.000
 DEQ      HN32   N3     C14     120.000    3.000
 DEQ      N3     C14    C10     120.000    3.000
 DEQ      N3     C14    C13     120.000    3.000
 DEQ      C10    C14    C13     120.000    3.000
 DEQ      C14    C10    C15     120.000    3.000
 DEQ      C14    C10    C11     120.000    3.000
 DEQ      C15    C10    C11     120.000    3.000
 DEQ      C10    C15    H151    120.000    3.000
 DEQ      C10    C15    C16     120.000    3.000
 DEQ      H151   C15    C16     120.000    3.000
 DEQ      C15    C16    H161    120.000    3.000
 DEQ      C15    C16    C17     120.000    3.000
 DEQ      H161   C16    C17     120.000    3.000
 DEQ      C16    C17    H171    120.000    3.000
 DEQ      C16    C17    C18     120.000    3.000
 DEQ      H171   C17    C18     120.000    3.000
 DEQ      C17    C18    H181    120.000    3.000
 DEQ      C17    C18    C11     120.000    3.000
 DEQ      H181   C18    C11     120.000    3.000
 DEQ      C18    C11    C10     120.000    3.000
 DEQ      C18    C11    N2      120.000    3.000
 DEQ      C10    C11    N2      120.000    3.000
 DEQ      C14    C13    H131    120.000    3.000
 DEQ      C14    C13    C12     120.000    3.000
 DEQ      H131   C13    C12     120.000    3.000
 DEQ      C13    C12    C29     120.000    3.000
 DEQ      C13    C12    N2      120.000    3.000
 DEQ      C29    C12    N2      120.000    3.000
 DEQ      C12    C29    H293    109.470    3.000
 DEQ      C12    C29    H292    109.470    3.000
 DEQ      C12    C29    H291    109.470    3.000
 DEQ      H293   C29    H292    109.470    3.000
 DEQ      H293   C29    H291    109.470    3.000
 DEQ      H292   C29    H291    109.470    3.000
 DEQ      C12    N2     C19     120.000    3.000
 DEQ      C12    N2     C11     120.000    3.000
 DEQ      C19    N2     C11     120.000    3.000
 DEQ      N2     C19    H191    109.470    3.000
 DEQ      N2     C19    H192    109.470    3.000
 DEQ      N2     C19    C20     109.470    3.000
 DEQ      H191   C19    H192    107.900    3.000
 DEQ      H191   C19    C20     109.470    3.000
 DEQ      H192   C19    C20     109.470    3.000
 DEQ      C19    C20    H201    109.470    3.000
 DEQ      C19    C20    H202    109.470    3.000
 DEQ      C19    C20    C21     111.000    3.000
 DEQ      H201   C20    H202    107.900    3.000
 DEQ      H201   C20    C21     109.470    3.000
 DEQ      H202   C20    C21     109.470    3.000
 DEQ      C20    C21    H211    109.470    3.000
 DEQ      C20    C21    H212    109.470    3.000
 DEQ      C20    C21    C22     111.000    3.000
 DEQ      H211   C21    H212    107.900    3.000
 DEQ      H211   C21    C22     109.470    3.000
 DEQ      H212   C21    C22     109.470    3.000
 DEQ      C21    C22    H221    109.470    3.000
 DEQ      C21    C22    H222    109.470    3.000
 DEQ      C21    C22    C23     111.000    3.000
 DEQ      H221   C22    H222    107.900    3.000
 DEQ      H221   C22    C23     109.470    3.000
 DEQ      H222   C22    C23     109.470    3.000
 DEQ      C22    C23    H231    109.470    3.000
 DEQ      C22    C23    H232    109.470    3.000
 DEQ      C22    C23    C24     111.000    3.000
 DEQ      H231   C23    H232    107.900    3.000
 DEQ      H231   C23    C24     109.470    3.000
 DEQ      H232   C23    C24     109.470    3.000
 DEQ      C23    C24    H241    109.470    3.000
 DEQ      C23    C24    H242    109.470    3.000
 DEQ      C23    C24    C25     111.000    3.000
 DEQ      H241   C24    H242    107.900    3.000
 DEQ      H241   C24    C25     109.470    3.000
 DEQ      H242   C24    C25     109.470    3.000
 DEQ      C24    C25    H251    109.470    3.000
 DEQ      C24    C25    H252    109.470    3.000
 DEQ      C24    C25    C26     111.000    3.000
 DEQ      H251   C25    H252    107.900    3.000
 DEQ      H251   C25    C26     109.470    3.000
 DEQ      H252   C25    C26     109.470    3.000
 DEQ      C25    C26    H261    109.470    3.000
 DEQ      C25    C26    H262    109.470    3.000
 DEQ      C25    C26    C27     111.000    3.000
 DEQ      H261   C26    H262    107.900    3.000
 DEQ      H261   C26    C27     109.470    3.000
 DEQ      H262   C26    C27     109.470    3.000
 DEQ      C26    C27    H271    109.470    3.000
 DEQ      C26    C27    H272    109.470    3.000
 DEQ      C26    C27    C28     111.000    3.000
 DEQ      H271   C27    H272    107.900    3.000
 DEQ      H271   C27    C28     109.470    3.000
 DEQ      H272   C27    C28     109.470    3.000
 DEQ      C27    C28    H281    109.470    3.000
 DEQ      C27    C28    H282    109.470    3.000
 DEQ      C27    C28    N1      109.470    3.000
 DEQ      H281   C28    H282    107.900    3.000
 DEQ      H281   C28    N1      109.470    3.000
 DEQ      H282   C28    N1      109.470    3.000
 DEQ      C28    N1     C5      120.000    3.000
 DEQ      C28    N1     C9      120.000    3.000
 DEQ      C5     N1     C9      120.000    3.000
 DEQ      N1     C5     C1      120.000    3.000
 DEQ      N1     C5     C6      120.000    3.000
 DEQ      C1     C5     C6      120.000    3.000
 DEQ      C5     C1     H11     120.000    3.000
 DEQ      C5     C1     C2      120.000    3.000
 DEQ      H11    C1     C2      120.000    3.000
 DEQ      N1     C9     C30     120.000    3.000
 DEQ      N1     C9     C8      120.000    3.000
 DEQ      C30    C9     C8      120.000    3.000
 DEQ      C9     C30    H303    109.470    3.000
 DEQ      C9     C30    H302    109.470    3.000
 DEQ      C9     C30    H301    109.470    3.000
 DEQ      H303   C30    H302    109.470    3.000
 DEQ      H303   C30    H301    109.470    3.000
 DEQ      H302   C30    H301    109.470    3.000
 DEQ      C9     C8     H81     120.000    3.000
 DEQ      C9     C8     C7      120.000    3.000
 DEQ      H81    C8     C7      120.000    3.000
 DEQ      C8     C7     N4      120.000    3.000
 DEQ      C8     C7     C6      120.000    3.000
 DEQ      N4     C7     C6      120.000    3.000
 DEQ      C7     N4     HN42    120.000    3.000
 DEQ      C7     N4     HN41    120.000    3.000
 DEQ      HN42   N4     HN41    120.000    3.000
 DEQ      C7     C6     C4      120.000    3.000
 DEQ      C7     C6     C5      120.000    3.000
 DEQ      C4     C6     C5      120.000    3.000
 DEQ      C6     C4     H41     120.000    3.000
 DEQ      C6     C4     C3      120.000    3.000
 DEQ      H41    C4     C3      120.000    3.000
 DEQ      C4     C3     H31     120.000    3.000
 DEQ      C4     C3     C2      120.000    3.000
 DEQ      H31    C3     C2      120.000    3.000
 DEQ      C3     C2     H21     120.000    3.000
 DEQ      C3     C2     C1      120.000    3.000
 DEQ      H21    C2     C1      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
 DEQ      CONST_1  HN32   N3     C14    C13     -179.972    0.000   0
 DEQ      CONST_2  N3     C14    C10    C15        0.000    0.000   0
 DEQ      CONST_3  C14    C10    C11    C18      180.000    0.000   0
 DEQ      CONST_4  C14    C10    C15    C16      180.000    0.000   0
 DEQ      CONST_5  C10    C15    C16    C17        0.000    0.000   0
 DEQ      CONST_6  C15    C16    C17    C18        0.000    0.000   0
 DEQ      CONST_7  C16    C17    C18    C11        0.000    0.000   0
 DEQ      CONST_8  C17    C18    C11    C10        0.000    0.000   0
 DEQ      CONST_9  C18    C11    N2     C12      180.000    0.000   0
 DEQ      CONST_10 N3     C14    C13    C12      180.000    0.000   0
 DEQ      CONST_11 C14    C13    C12    N2         0.000    0.000   0
 DEQ      var_1    C13    C12    C29    H291     -89.931   20.000   1
 DEQ      CONST_12 C13    C12    N2     C19      180.000    0.000   0
 DEQ      var_2    C12    N2     C19    C20       90.037   20.000   1
 DEQ      var_3    N2     C19    C20    C21      179.957   20.000   3
 DEQ      var_4    C19    C20    C21    C22      179.996   20.000   3
 DEQ      var_5    C20    C21    C22    C23     -179.998   20.000   3
 DEQ      var_6    C21    C22    C23    C24     -179.996   20.000   3
 DEQ      var_7    C22    C23    C24    C25     -179.959   20.000   3
 DEQ      var_8    C23    C24    C25    C26      179.998   20.000   3
 DEQ      var_9    C24    C25    C26    C27      179.957   20.000   3
 DEQ      var_10   C25    C26    C27    C28      179.998   20.000   3
 DEQ      var_11   C26    C27    C28    N1      -179.999   20.000   3
 DEQ      var_12   C27    C28    N1     C9       -90.260   20.000   1
 DEQ      CONST_13 C28    N1     C5     C1         0.000    0.000   0
 DEQ      CONST_14 N1     C5     C6     C7         0.000    0.000   0
 DEQ      CONST_15 N1     C5     C1     C2       180.000    0.000   0
 DEQ      CONST_16 C5     C1     C2     C3         0.000    0.000   0
 DEQ      CONST_17 C28    N1     C9     C8       180.000    0.000   0
 DEQ      var_13   N1     C9     C30    H301     -90.256   20.000   1
 DEQ      CONST_18 N1     C9     C8     C7         0.000    0.000   0
 DEQ      CONST_19 C9     C8     C7     C6         0.000    0.000   0
 DEQ      CONST_20 C8     C7     N4     HN41      -0.088    0.000   0
 DEQ      CONST_21 C8     C7     C6     C4       180.000    0.000   0
 DEQ      CONST_22 C7     C6     C4     C3       180.000    0.000   0
 DEQ      CONST_23 C6     C4     C3     C2         0.000    0.000   0
 DEQ      CONST_24 C4     C3     C2     C1         0.000    0.000   0
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
 DEQ      plan-1    C1        0.020
 DEQ      plan-1    C2        0.020
 DEQ      plan-1    C5        0.020
 DEQ      plan-1    H11       0.020
 DEQ      plan-1    C3        0.020
 DEQ      plan-1    C4        0.020
 DEQ      plan-1    H21       0.020
 DEQ      plan-1    H31       0.020
 DEQ      plan-1    C6        0.020
 DEQ      plan-1    H41       0.020
 DEQ      plan-1    N1        0.020
 DEQ      plan-1    C7        0.020
 DEQ      plan-1    C8        0.020
 DEQ      plan-1    C9        0.020
 DEQ      plan-1    N4        0.020
 DEQ      plan-1    H81       0.020
 DEQ      plan-1    C30       0.020
 DEQ      plan-1    C28       0.020
 DEQ      plan-1    HN42      0.020
 DEQ      plan-1    HN41      0.020
 DEQ      plan-2    C10       0.020
 DEQ      plan-2    C11       0.020
 DEQ      plan-2    C14       0.020
 DEQ      plan-2    C15       0.020
 DEQ      plan-2    C16       0.020
 DEQ      plan-2    C17       0.020
 DEQ      plan-2    C18       0.020
 DEQ      plan-2    N2        0.020
 DEQ      plan-2    C12       0.020
 DEQ      plan-2    C19       0.020
 DEQ      plan-2    C13       0.020
 DEQ      plan-2    C29       0.020
 DEQ      plan-2    H131      0.020
 DEQ      plan-2    N3        0.020
 DEQ      plan-2    H151      0.020
 DEQ      plan-2    H161      0.020
 DEQ      plan-2    H171      0.020
 DEQ      plan-2    H181      0.020
 DEQ      plan-2    HN31      0.020
 DEQ      plan-2    HN32      0.020
 DEQ      plan-3    N4        0.020
 DEQ      plan-3    C7        0.020
 DEQ      plan-3    HN41      0.020
 DEQ      plan-3    HN42      0.020
 DEQ      plan-4    N3        0.020
 DEQ      plan-4    C14       0.020
 DEQ      plan-4    HN31      0.020
 DEQ      plan-4    HN32      0.020
# ------------------------------------------------------