File: TPV.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 (543 lines) | stat: -rw-r--r-- 25,661 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
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
TPV      TPV 'N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6' non-polymer        75  42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TPV
#
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
 TPV           F42    F    F         0.000      0.000    0.000    0.000
 TPV           C39    C    CT        0.000     -1.204    0.071    0.710
 TPV           F40    F    F         0.000     -1.316    1.329    1.313
 TPV           F41    F    F         0.000     -1.225   -0.922    1.695
 TPV           C36    C    CR6       0.000     -2.358   -0.137   -0.237
 TPV           C35    C    CR16      0.000     -3.318    0.843   -0.396
 TPV           H351   H    H         0.000     -3.240    1.765    0.167
 TPV           N34    N    NRD6      0.000     -4.328    0.671   -1.225
 TPV           C37    C    CR16      0.000     -2.470   -1.315   -0.959
 TPV           H371   H    H         0.000     -1.732   -2.101   -0.856
 TPV           C38    C    CR16      0.000     -3.548   -1.463   -1.817
 TPV           H381   H    H         0.000     -3.668   -2.370   -2.397
 TPV           C33    C    CR6       0.000     -4.469   -0.438   -1.924
 TPV           S30    S    ST        0.000     -5.844   -0.612   -3.012
 TPV           O31    O    OS        0.000     -5.456   -1.586   -3.971
 TPV           O32    O    OS        0.000     -6.272    0.709   -3.310
 TPV           N28    N    NH1       0.000     -7.076   -1.300   -2.146
 TPV           H281   H    H         0.000     -7.462   -2.187   -2.435
 TPV           C27    C    CR6       0.000     -7.582   -0.653   -1.015
 TPV           C26    C    CR16      0.000     -7.050    0.565   -0.617
 TPV           H261   H    H         0.000     -6.243    1.016   -1.181
 TPV           C25    C    CR16      0.000     -7.553    1.203    0.501
 TPV           H251   H    H         0.000     -7.140    2.154    0.813
 TPV           C24    C    CR16      0.000     -8.582    0.627    1.223
 TPV           H241   H    H         0.000     -8.974    1.128    2.099
 TPV           C29    C    CR16      0.000     -8.612   -1.231   -0.285
 TPV           H291   H    H         0.000     -9.023   -2.186   -0.589
 TPV           C23    C    CR6       0.000     -9.111   -0.587    0.828
 TPV           C20    C    CH1       0.000    -10.234   -1.210    1.618
 TPV           H201   H    H         0.000    -10.291   -2.283    1.389
 TPV           C21    C    CH2       0.000     -9.971   -1.021    3.113
 TPV           H211   H    H         0.000    -10.093    0.032    3.373
 TPV           H212   H    H         0.000     -8.952   -1.337    3.345
 TPV           C22    C    CH3       0.000    -10.964   -1.864    3.915
 TPV           H223   H    H         0.000    -11.955   -1.579    3.669
 TPV           H222   H    H         0.000    -10.827   -2.890    3.686
 TPV           H221   H    H         0.000    -10.803   -1.712    4.953
 TPV           C3     C    C         0.000    -11.536   -0.548    1.250
 TPV           C2     C    C         0.000    -11.743    0.814    1.552
 TPV           O7     O    O        -0.500    -10.867    1.423    2.205
 TPV           C4     C    C         0.000    -12.500   -1.259    0.630
 TPV           O8     O    OH1       0.000    -12.317   -2.560    0.326
 TPV           HO81   H    H         0.000    -11.407   -2.819    0.533
 TPV           C5     C    CH2       0.000    -13.794   -0.554    0.287
 TPV           H51    H    H         0.000    -14.636   -1.242    0.387
 TPV           H52    H    H         0.000    -13.756   -0.173   -0.735
 TPV           C6     C    CT        0.000    -13.967    0.614    1.265
 TPV           O1     O    O2       -0.500    -12.767    1.437    1.194
 TPV           C9     C    CH2       0.000    -15.239    1.388    0.914
 TPV           H91    H    H         0.000    -15.361    2.220    1.611
 TPV           H92    H    H         0.000    -16.101    0.722    0.989
 TPV           C10    C    CH2       0.000    -15.132    1.927   -0.513
 TPV           H101   H    H         0.000    -15.008    1.094   -1.208
 TPV           H102   H    H         0.000    -14.268    2.591   -0.586
 TPV           C11    C    CH3       0.000    -16.404    2.701   -0.864
 TPV           H113   H    H         0.000    -17.243    2.057   -0.793
 TPV           H112   H    H         0.000    -16.526    3.511   -0.191
 TPV           H111   H    H         0.000    -16.332    3.075   -1.853
 TPV           C12    C    CH2       0.000    -14.074    0.075    2.692
 TPV           H121   H    H         0.000    -13.167   -0.479    2.940
 TPV           H122   H    H         0.000    -14.938   -0.589    2.766
 TPV           C13    C    CH2       0.000    -14.242    1.242    3.666
 TPV           H131   H    H         0.000    -15.185    1.754    3.461
 TPV           H132   H    H         0.000    -13.414    1.943    3.541
 TPV           C14    C    CR6       0.000    -14.250    0.719    5.079
 TPV           C19    C    CR16      0.000    -15.424    0.247    5.635
 TPV           H191   H    H         0.000    -16.339    0.256    5.055
 TPV           C18    C    CR16      0.000    -15.430   -0.237    6.930
 TPV           H181   H    H         0.000    -16.349   -0.614    7.363
 TPV           C17    C    CR16      0.000    -14.264   -0.239    7.673
 TPV           H171   H    H         0.000    -14.270   -0.615    8.688
 TPV           C16    C    CR16      0.000    -13.091    0.238    7.119
 TPV           H161   H    H         0.000    -12.177    0.235    7.700
 TPV           C15    C    CR16      0.000    -13.084    0.717    5.822
 TPV           H151   H    H         0.000    -12.165    1.092    5.388
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
 TPV      F42    n/a    C39    START
 TPV      C39    F42    C36    .
 TPV      F40    C39    .      .
 TPV      F41    C39    .      .
 TPV      C36    C39    C37    .
 TPV      C35    C36    N34    .
 TPV      H351   C35    .      .
 TPV      N34    C35    .      .
 TPV      C37    C36    C38    .
 TPV      H371   C37    .      .
 TPV      C38    C37    C33    .
 TPV      H381   C38    .      .
 TPV      C33    C38    S30    .
 TPV      S30    C33    N28    .
 TPV      O31    S30    .      .
 TPV      O32    S30    .      .
 TPV      N28    S30    C27    .
 TPV      H281   N28    .      .
 TPV      C27    N28    C29    .
 TPV      C26    C27    C25    .
 TPV      H261   C26    .      .
 TPV      C25    C26    C24    .
 TPV      H251   C25    .      .
 TPV      C24    C25    H241   .
 TPV      H241   C24    .      .
 TPV      C29    C27    C23    .
 TPV      H291   C29    .      .
 TPV      C23    C29    C20    .
 TPV      C20    C23    C3     .
 TPV      H201   C20    .      .
 TPV      C21    C20    C22    .
 TPV      H211   C21    .      .
 TPV      H212   C21    .      .
 TPV      C22    C21    H221   .
 TPV      H223   C22    .      .
 TPV      H222   C22    .      .
 TPV      H221   C22    .      .
 TPV      C3     C20    C4     .
 TPV      C2     C3     O7     .
 TPV      O7     C2     .      .
 TPV      C4     C3     C5     .
 TPV      O8     C4     HO81   .
 TPV      HO81   O8     .      .
 TPV      C5     C4     C6     .
 TPV      H51    C5     .      .
 TPV      H52    C5     .      .
 TPV      C6     C5     C12    .
 TPV      O1     C6     .      .
 TPV      C9     C6     C10    .
 TPV      H91    C9     .      .
 TPV      H92    C9     .      .
 TPV      C10    C9     C11    .
 TPV      H101   C10    .      .
 TPV      H102   C10    .      .
 TPV      C11    C10    H111   .
 TPV      H113   C11    .      .
 TPV      H112   C11    .      .
 TPV      H111   C11    .      .
 TPV      C12    C6     C13    .
 TPV      H121   C12    .      .
 TPV      H122   C12    .      .
 TPV      C13    C12    C14    .
 TPV      H131   C13    .      .
 TPV      H132   C13    .      .
 TPV      C14    C13    C19    .
 TPV      C19    C14    C18    .
 TPV      H191   C19    .      .
 TPV      C18    C19    C17    .
 TPV      H181   C18    .      .
 TPV      C17    C18    C16    .
 TPV      H171   C17    .      .
 TPV      C16    C17    C15    .
 TPV      H161   C16    .      .
 TPV      C15    C16    H151   .
 TPV      H151   C15    .      END
 TPV      O1     C2     .    ADD
 TPV      C14    C15    .    ADD
 TPV      C23    C24    .    ADD
 TPV      C33    N34    .    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
 TPV      O1     C2        deloc       1.454    0.020
 TPV      O1     C6        single      1.426    0.020
 TPV      C2     C3        single      1.460    0.020
 TPV      O7     C2        deloc       1.220    0.020
 TPV      C4     C3        double      1.330    0.020
 TPV      C3     C20       single      1.500    0.020
 TPV      C5     C4        single      1.510    0.020
 TPV      O8     C4        single      1.330    0.020
 TPV      C6     C5        single      1.524    0.020
 TPV      H51    C5        single      1.092    0.020
 TPV      H52    C5        single      1.092    0.020
 TPV      C9     C6        single      1.524    0.020
 TPV      C12    C6        single      1.524    0.020
 TPV      HO81   O8        single      0.967    0.020
 TPV      C10    C9        single      1.524    0.020
 TPV      H91    C9        single      1.092    0.020
 TPV      H92    C9        single      1.092    0.020
 TPV      C11    C10       single      1.513    0.020
 TPV      H101   C10       single      1.092    0.020
 TPV      H102   C10       single      1.092    0.020
 TPV      H111   C11       single      1.059    0.020
 TPV      H112   C11       single      1.059    0.020
 TPV      H113   C11       single      1.059    0.020
 TPV      C13    C12       single      1.524    0.020
 TPV      H121   C12       single      1.092    0.020
 TPV      H122   C12       single      1.092    0.020
 TPV      C14    C13       single      1.511    0.020
 TPV      H131   C13       single      1.092    0.020
 TPV      H132   C13       single      1.092    0.020
 TPV      C14    C15       double      1.390    0.020
 TPV      C19    C14       single      1.390    0.020
 TPV      C15    C16       single      1.390    0.020
 TPV      H151   C15       single      1.083    0.020
 TPV      C16    C17       double      1.390    0.020
 TPV      H161   C16       single      1.083    0.020
 TPV      C17    C18       single      1.390    0.020
 TPV      H171   C17       single      1.083    0.020
 TPV      C18    C19       double      1.390    0.020
 TPV      H181   C18       single      1.083    0.020
 TPV      H191   C19       single      1.083    0.020
 TPV      C21    C20       single      1.524    0.020
 TPV      C20    C23       single      1.480    0.020
 TPV      H201   C20       single      1.099    0.020
 TPV      C22    C21       single      1.513    0.020
 TPV      H211   C21       single      1.092    0.020
 TPV      H212   C21       single      1.092    0.020
 TPV      H221   C22       single      1.059    0.020
 TPV      H222   C22       single      1.059    0.020
 TPV      H223   C22       single      1.059    0.020
 TPV      C23    C24       double      1.390    0.020
 TPV      C23    C29       single      1.390    0.020
 TPV      C24    C25       single      1.390    0.020
 TPV      H241   C24       single      1.083    0.020
 TPV      C25    C26       double      1.390    0.020
 TPV      H251   C25       single      1.083    0.020
 TPV      C26    C27       single      1.390    0.020
 TPV      H261   C26       single      1.083    0.020
 TPV      C27    N28       single      1.350    0.020
 TPV      C29    C27       double      1.390    0.020
 TPV      N28    S30       single      1.600    0.020
 TPV      H281   N28       single      1.010    0.020
 TPV      H291   C29       single      1.083    0.020
 TPV      O31    S30       double      1.436    0.020
 TPV      O32    S30       double      1.436    0.020
 TPV      S30    C33       single      1.595    0.020
 TPV      C33    N34       double      1.350    0.020
 TPV      C33    C38       single      1.390    0.020
 TPV      N34    C35       single      1.337    0.020
 TPV      C35    C36       double      1.390    0.020
 TPV      H351   C35       single      1.083    0.020
 TPV      C37    C36       single      1.390    0.020
 TPV      C36    C39       single      1.500    0.020
 TPV      C38    C37       double      1.390    0.020
 TPV      H371   C37       single      1.083    0.020
 TPV      H381   C38       single      1.083    0.020
 TPV      F40    C39       single      1.320    0.020
 TPV      F41    C39       single      1.320    0.020
 TPV      C39    F42       single      1.320    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
 TPV      F42    C39    F40     109.470    3.000
 TPV      F42    C39    F41     109.470    3.000
 TPV      F42    C39    C36     109.470    3.000
 TPV      F40    C39    F41     109.470    3.000
 TPV      F40    C39    C36     109.470    3.000
 TPV      F41    C39    C36     109.470    3.000
 TPV      C39    C36    C35     120.000    3.000
 TPV      C39    C36    C37     120.000    3.000
 TPV      C35    C36    C37     120.000    3.000
 TPV      C36    C35    H351    120.000    3.000
 TPV      C36    C35    N34     120.000    3.000
 TPV      H351   C35    N34     120.000    3.000
 TPV      C35    N34    C33     120.000    3.000
 TPV      C36    C37    H371    120.000    3.000
 TPV      C36    C37    C38     120.000    3.000
 TPV      H371   C37    C38     120.000    3.000
 TPV      C37    C38    H381    120.000    3.000
 TPV      C37    C38    C33     120.000    3.000
 TPV      H381   C38    C33     120.000    3.000
 TPV      C38    C33    S30     120.000    3.000
 TPV      C38    C33    N34     120.000    3.000
 TPV      S30    C33    N34     120.000    3.000
 TPV      C33    S30    O31     109.500    3.000
 TPV      C33    S30    O32     109.500    3.000
 TPV      C33    S30    N28     109.500    3.000
 TPV      O31    S30    O32     109.500    3.000
 TPV      O31    S30    N28     109.500    3.000
 TPV      O32    S30    N28     109.500    3.000
 TPV      S30    N28    H281    120.000    3.000
 TPV      S30    N28    C27     120.000    3.000
 TPV      H281   N28    C27     120.000    3.000
 TPV      N28    C27    C26     120.000    3.000
 TPV      N28    C27    C29     120.000    3.000
 TPV      C26    C27    C29     120.000    3.000
 TPV      C27    C26    H261    120.000    3.000
 TPV      C27    C26    C25     120.000    3.000
 TPV      H261   C26    C25     120.000    3.000
 TPV      C26    C25    H251    120.000    3.000
 TPV      C26    C25    C24     120.000    3.000
 TPV      H251   C25    C24     120.000    3.000
 TPV      C25    C24    H241    120.000    3.000
 TPV      C25    C24    C23     120.000    3.000
 TPV      H241   C24    C23     120.000    3.000
 TPV      C27    C29    H291    120.000    3.000
 TPV      C27    C29    C23     120.000    3.000
 TPV      H291   C29    C23     120.000    3.000
 TPV      C29    C23    C20     120.000    3.000
 TPV      C29    C23    C24     120.000    3.000
 TPV      C20    C23    C24     120.000    3.000
 TPV      C23    C20    H201    109.470    3.000
 TPV      C23    C20    C21     109.470    3.000
 TPV      C23    C20    C3      109.500    3.000
 TPV      H201   C20    C21     108.340    3.000
 TPV      H201   C20    C3      108.810    3.000
 TPV      C21    C20    C3      109.470    3.000
 TPV      C20    C21    H211    109.470    3.000
 TPV      C20    C21    H212    109.470    3.000
 TPV      C20    C21    C22     111.000    3.000
 TPV      H211   C21    H212    107.900    3.000
 TPV      H211   C21    C22     109.470    3.000
 TPV      H212   C21    C22     109.470    3.000
 TPV      C21    C22    H223    109.470    3.000
 TPV      C21    C22    H222    109.470    3.000
 TPV      C21    C22    H221    109.470    3.000
 TPV      H223   C22    H222    109.470    3.000
 TPV      H223   C22    H221    109.470    3.000
 TPV      H222   C22    H221    109.470    3.000
 TPV      C20    C3     C2      120.000    3.000
 TPV      C20    C3     C4      120.000    3.000
 TPV      C2     C3     C4      120.000    3.000
 TPV      C3     C2     O7      120.500    3.000
 TPV      C3     C2     O1      120.000    3.000
 TPV      O7     C2     O1      119.000    3.000
 TPV      C3     C4     O8      120.000    3.000
 TPV      C3     C4     C5      120.000    3.000
 TPV      O8     C4     C5      120.500    3.000
 TPV      C4     O8     HO81    109.470    3.000
 TPV      C4     C5     H51     109.470    3.000
 TPV      C4     C5     H52     109.470    3.000
 TPV      C4     C5     C6      109.470    3.000
 TPV      H51    C5     H52     107.900    3.000
 TPV      H51    C5     C6      109.470    3.000
 TPV      H52    C5     C6      109.470    3.000
 TPV      C5     C6     O1      109.470    3.000
 TPV      C5     C6     C9      111.000    3.000
 TPV      C5     C6     C12     111.000    3.000
 TPV      O1     C6     C9      109.470    3.000
 TPV      O1     C6     C12     109.470    3.000
 TPV      C9     C6     C12     111.000    3.000
 TPV      C6     O1     C2      120.000    3.000
 TPV      C6     C9     H91     109.470    3.000
 TPV      C6     C9     H92     109.470    3.000
 TPV      C6     C9     C10     111.000    3.000
 TPV      H91    C9     H92     107.900    3.000
 TPV      H91    C9     C10     109.470    3.000
 TPV      H92    C9     C10     109.470    3.000
 TPV      C9     C10    H101    109.470    3.000
 TPV      C9     C10    H102    109.470    3.000
 TPV      C9     C10    C11     111.000    3.000
 TPV      H101   C10    H102    107.900    3.000
 TPV      H101   C10    C11     109.470    3.000
 TPV      H102   C10    C11     109.470    3.000
 TPV      C10    C11    H113    109.470    3.000
 TPV      C10    C11    H112    109.470    3.000
 TPV      C10    C11    H111    109.470    3.000
 TPV      H113   C11    H112    109.470    3.000
 TPV      H113   C11    H111    109.470    3.000
 TPV      H112   C11    H111    109.470    3.000
 TPV      C6     C12    H121    109.470    3.000
 TPV      C6     C12    H122    109.470    3.000
 TPV      C6     C12    C13     111.000    3.000
 TPV      H121   C12    H122    107.900    3.000
 TPV      H121   C12    C13     109.470    3.000
 TPV      H122   C12    C13     109.470    3.000
 TPV      C12    C13    H131    109.470    3.000
 TPV      C12    C13    H132    109.470    3.000
 TPV      C12    C13    C14     109.470    3.000
 TPV      H131   C13    H132    107.900    3.000
 TPV      H131   C13    C14     109.470    3.000
 TPV      H132   C13    C14     109.470    3.000
 TPV      C13    C14    C19     120.000    3.000
 TPV      C13    C14    C15     120.000    3.000
 TPV      C19    C14    C15     120.000    3.000
 TPV      C14    C19    H191    120.000    3.000
 TPV      C14    C19    C18     120.000    3.000
 TPV      H191   C19    C18     120.000    3.000
 TPV      C19    C18    H181    120.000    3.000
 TPV      C19    C18    C17     120.000    3.000
 TPV      H181   C18    C17     120.000    3.000
 TPV      C18    C17    H171    120.000    3.000
 TPV      C18    C17    C16     120.000    3.000
 TPV      H171   C17    C16     120.000    3.000
 TPV      C17    C16    H161    120.000    3.000
 TPV      C17    C16    C15     120.000    3.000
 TPV      H161   C16    C15     120.000    3.000
 TPV      C16    C15    H151    120.000    3.000
 TPV      C16    C15    C14     120.000    3.000
 TPV      H151   C15    C14     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
 TPV      var_1    F42    C39    C36    C37       59.956   20.000   1
 TPV      CONST_1  C39    C36    C35    N34      180.000    0.000   0
 TPV      CONST_2  C36    C35    N34    C33        0.000    0.000   0
 TPV      CONST_3  C39    C36    C37    C38      180.000    0.000   0
 TPV      CONST_4  C36    C37    C38    C33        0.000    0.000   0
 TPV      CONST_5  C37    C38    C33    S30      180.000    0.000   0
 TPV      CONST_6  C38    C33    N34    C35        0.000    0.000   0
 TPV      var_2    C38    C33    S30    N28       89.983   20.000   1
 TPV      var_3    C33    S30    N28    C27       60.042   20.000   1
 TPV      var_4    S30    N28    C27    C29     -179.776   20.000   1
 TPV      CONST_7  N28    C27    C26    C25      180.000    0.000   0
 TPV      CONST_8  C27    C26    C25    C24        0.000    0.000   0
 TPV      CONST_9  C26    C25    C24    C23        0.000    0.000   0
 TPV      CONST_10 N28    C27    C29    C23      180.000    0.000   0
 TPV      CONST_11 C27    C29    C23    C20      180.000    0.000   0
 TPV      CONST_12 C29    C23    C24    C25        0.000    0.000   0
 TPV      var_5    C29    C23    C20    C3      -100.882   20.000   1
 TPV      var_6    C23    C20    C21    C22     -169.791   20.000   3
 TPV      var_7    C20    C21    C22    H221    -178.288   20.000   3
 TPV      var_8    C23    C20    C3     C4       114.861   20.000   3
 TPV      var_9    C20    C3     C2     O7         0.000   20.000   1
 TPV      var_10   C20    C3     C4     C5       180.000   20.000   1
 TPV      var_11   C3     C4     O8     HO81      -5.770   20.000   1
 TPV      var_12   C3     C4     C5     C6       -30.000   20.000   3
 TPV      var_13   C4     C5     C6     C12      -60.000   20.000   1
 TPV      var_14   C5     C6     O1     C2       -60.000   20.000   1
 TPV      var_15   C6     O1     C2     C3        30.000   20.000   1
 TPV      var_16   C5     C6     C9     C10      -59.917   20.000   1
 TPV      var_17   C6     C9     C10    C11      180.000   20.000   3
 TPV      var_18   C9     C10    C11    H111    -179.979   20.000   3
 TPV      var_19   C5     C6     C12    C13      179.811   20.000   1
 TPV      var_20   C6     C12    C13    C14     -176.027   20.000   3
 TPV      var_21   C12    C13    C14    C19      -84.557   20.000   2
 TPV      CONST_13 C13    C14    C15    C16      180.000    0.000   0
 TPV      CONST_14 C13    C14    C19    C18      180.000    0.000   0
 TPV      CONST_15 C14    C19    C18    C17        0.000    0.000   0
 TPV      CONST_16 C19    C18    C17    C16        0.000    0.000   0
 TPV      CONST_17 C18    C17    C16    C15        0.000    0.000   0
 TPV      CONST_18 C17    C16    C15    C14        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
 TPV      chir_01  C6     O1     C5     C9        positiv
 TPV      chir_02  C20    C3     C21    C23       positiv
 TPV      chir_03  S30    N28    O31    O32       negativ
 TPV      chir_04  C39    C36    F40    F41       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
 TPV      plan-1    C2        0.020
 TPV      plan-1    O1        0.020
 TPV      plan-1    C3        0.020
 TPV      plan-1    O7        0.020
 TPV      plan-2    C3        0.020
 TPV      plan-2    C2        0.020
 TPV      plan-2    C4        0.020
 TPV      plan-2    C20       0.020
 TPV      plan-3    C4        0.020
 TPV      plan-3    C3        0.020
 TPV      plan-3    C5        0.020
 TPV      plan-3    O8        0.020
 TPV      plan-4    C14       0.020
 TPV      plan-4    C13       0.020
 TPV      plan-4    C15       0.020
 TPV      plan-4    C19       0.020
 TPV      plan-4    C16       0.020
 TPV      plan-4    C17       0.020
 TPV      plan-4    C18       0.020
 TPV      plan-4    H151      0.020
 TPV      plan-4    H161      0.020
 TPV      plan-4    H171      0.020
 TPV      plan-4    H181      0.020
 TPV      plan-4    H191      0.020
 TPV      plan-5    C23       0.020
 TPV      plan-5    C20       0.020
 TPV      plan-5    C24       0.020
 TPV      plan-5    C29       0.020
 TPV      plan-5    C25       0.020
 TPV      plan-5    C26       0.020
 TPV      plan-5    C27       0.020
 TPV      plan-5    H241      0.020
 TPV      plan-5    H251      0.020
 TPV      plan-5    H261      0.020
 TPV      plan-5    N28       0.020
 TPV      plan-5    H291      0.020
 TPV      plan-5    H281      0.020
 TPV      plan-6    N28       0.020
 TPV      plan-6    C27       0.020
 TPV      plan-6    S30       0.020
 TPV      plan-6    H281      0.020
 TPV      plan-7    C33       0.020
 TPV      plan-7    S30       0.020
 TPV      plan-7    N34       0.020
 TPV      plan-7    C38       0.020
 TPV      plan-7    C35       0.020
 TPV      plan-7    C36       0.020
 TPV      plan-7    C37       0.020
 TPV      plan-7    H351      0.020
 TPV      plan-7    C39       0.020
 TPV      plan-7    H371      0.020
 TPV      plan-7    H381      0.020
# ------------------------------------------------------