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
|
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
GVT GVT '3,6,9,12,15,18,21,24,27-nonaoxahepta' non-polymer 96 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GVT
#
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
GVT OXT O OH1 0.000 0.000 0.000 0.000
GVT HXT H H 0.000 0.585 0.099 -0.763
GVT C39 C CH2 0.000 -0.737 -1.218 -0.122
GVT H391 H H 0.000 -0.044 -2.061 -0.162
GVT H392 H H 0.000 -1.331 -1.194 -1.038
GVT C38 C CH2 0.000 -1.664 -1.376 1.085
GVT H381 H H 0.000 -1.078 -1.312 2.004
GVT H382 H H 0.000 -2.160 -2.347 1.038
GVT O37 O O2 0.000 -2.646 -0.336 1.071
GVT C36 C CH2 0.000 -3.567 -0.392 2.161
GVT H361 H H 0.000 -3.020 -0.308 3.103
GVT H362 H H 0.000 -4.103 -1.343 2.136
GVT C35 C CH2 0.000 -4.565 0.760 2.045
GVT H351 H H 0.000 -4.023 1.706 1.982
GVT H352 H H 0.000 -5.212 0.771 2.925
GVT O34 O O2 0.000 -5.360 0.586 0.870
GVT C33 C CH2 0.000 -6.331 1.615 0.666
GVT H331 H H 0.000 -5.826 2.579 0.574
GVT H332 H H 0.000 -7.015 1.644 1.517
GVT C32 C CH2 0.000 -7.118 1.326 -0.613
GVT H321 H H 0.000 -6.424 1.210 -1.448
GVT H322 H H 0.000 -7.796 2.157 -0.817
GVT O31 O O2 0.000 -7.873 0.123 -0.448
GVT C30 C CH2 0.000 -8.649 -0.238 -1.591
GVT H301 H H 0.000 -7.987 -0.386 -2.447
GVT H302 H H 0.000 -9.359 0.560 -1.815
GVT C29 C CH2 0.000 -9.409 -1.534 -1.303
GVT H291 H H 0.000 -8.704 -2.308 -0.994
GVT H292 H H 0.000 -9.931 -1.857 -2.206
GVT O28 O O2 0.000 -10.358 -1.307 -0.258
GVT C27 C CH2 0.000 -11.126 -2.460 0.090
GVT H271 H H 0.000 -10.457 -3.254 0.428
GVT H272 H H 0.000 -11.684 -2.803 -0.784
GVT C26 C CH2 0.000 -12.103 -2.102 1.212
GVT H261 H H 0.000 -11.551 -1.676 2.052
GVT H262 H H 0.000 -12.625 -3.003 1.540
GVT O25 O O2 0.000 -13.051 -1.148 0.730
GVT C24 C CH2 0.000 -14.015 -0.744 1.705
GVT H241 H H 0.000 -13.503 -0.290 2.556
GVT H242 H H 0.000 -14.577 -1.617 2.044
GVT C23 C CH2 0.000 -14.975 0.273 1.083
GVT H231 H H 0.000 -14.403 1.106 0.667
GVT H232 H H 0.000 -15.655 0.648 1.851
GVT O22 O O2 0.000 -15.728 -0.356 0.044
GVT C21 C CH2 0.000 -16.658 0.512 -0.605
GVT H211 H H 0.000 -16.121 1.349 -1.057
GVT H212 H H 0.000 -17.373 0.892 0.127
GVT C20 C CH2 0.000 -17.405 -0.264 -1.693
GVT H201 H H 0.000 -16.683 -0.718 -2.376
GVT H202 H H 0.000 -18.050 0.420 -2.249
GVT O19 O O2 0.000 -18.200 -1.286 -1.089
GVT C18 C CH2 0.000 -18.941 -2.074 -2.023
GVT H181 H H 0.000 -18.252 -2.565 -2.712
GVT H182 H H 0.000 -19.619 -1.428 -2.586
GVT C17 C CH2 0.000 -19.751 -3.130 -1.269
GVT H171 H H 0.000 -19.081 -3.719 -0.638
GVT H172 H H 0.000 -20.246 -3.788 -1.986
GVT O16 O O2 0.000 -20.732 -2.487 -0.453
GVT C15 C CH2 0.000 -21.546 -3.390 0.298
GVT H151 H H 0.000 -20.914 -3.983 0.961
GVT H152 H H 0.000 -22.079 -4.054 -0.386
GVT C14 C CH2 0.000 -22.556 -2.595 1.129
GVT H141 H H 0.000 -22.025 -1.870 1.750
GVT H142 H H 0.000 -23.117 -3.279 1.769
GVT O13 O O2 0.000 -23.456 -1.908 0.257
GVT C12 C CH2 0.000 -24.445 -1.131 0.938
GVT H121 H H 0.000 -23.953 -0.376 1.554
GVT H122 H H 0.000 -25.046 -1.784 1.574
GVT C11 C CH2 0.000 -25.348 -0.446 -0.088
GVT H111 H H 0.000 -25.838 -1.202 -0.705
GVT H112 H H 0.000 -24.746 0.206 -0.725
GVT C10 C CH2 0.000 -26.406 0.386 0.639
GVT H101 H H 0.000 -25.914 1.141 1.256
GVT H102 H H 0.000 -27.007 -0.267 1.275
GVT C9 C CH2 0.000 -27.310 1.073 -0.387
GVT H9C1 H H 0.000 -27.799 0.316 -1.004
GVT H9C2 H H 0.000 -26.707 1.724 -1.023
GVT C8 C CH2 0.000 -28.369 1.904 0.340
GVT H8C1 H H 0.000 -27.877 2.659 0.957
GVT H8C2 H H 0.000 -28.969 1.250 0.976
GVT C7 C CH2 0.000 -29.272 2.591 -0.686
GVT H7C1 H H 0.000 -29.762 1.835 -1.303
GVT H7C2 H H 0.000 -28.669 3.243 -1.323
GVT C6 C CH2 0.000 -30.330 3.422 0.042
GVT H6C1 H H 0.000 -29.838 4.177 0.658
GVT H6C2 H H 0.000 -30.930 2.769 0.678
GVT C5 C CH2 0.000 -31.234 4.109 -0.984
GVT H5C1 H H 0.000 -31.724 3.352 -1.601
GVT H5C2 H H 0.000 -30.632 4.760 -1.621
GVT C4 C CH2 0.000 -32.292 4.940 -0.257
GVT H4C1 H H 0.000 -31.800 5.696 0.359
GVT H4C2 H H 0.000 -32.893 4.287 0.380
GVT C3 C CH3 0.000 -33.196 5.626 -1.283
GVT H3C3 H H 0.000 -33.674 4.894 -1.883
GVT H3C2 H H 0.000 -33.931 6.203 -0.782
GVT H3C1 H H 0.000 -32.614 6.261 -1.903
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
GVT OXT n/a C39 START
GVT HXT OXT . .
GVT C39 OXT C38 .
GVT H391 C39 . .
GVT H392 C39 . .
GVT C38 C39 O37 .
GVT H381 C38 . .
GVT H382 C38 . .
GVT O37 C38 C36 .
GVT C36 O37 C35 .
GVT H361 C36 . .
GVT H362 C36 . .
GVT C35 C36 O34 .
GVT H351 C35 . .
GVT H352 C35 . .
GVT O34 C35 C33 .
GVT C33 O34 C32 .
GVT H331 C33 . .
GVT H332 C33 . .
GVT C32 C33 O31 .
GVT H321 C32 . .
GVT H322 C32 . .
GVT O31 C32 C30 .
GVT C30 O31 C29 .
GVT H301 C30 . .
GVT H302 C30 . .
GVT C29 C30 O28 .
GVT H291 C29 . .
GVT H292 C29 . .
GVT O28 C29 C27 .
GVT C27 O28 C26 .
GVT H271 C27 . .
GVT H272 C27 . .
GVT C26 C27 O25 .
GVT H261 C26 . .
GVT H262 C26 . .
GVT O25 C26 C24 .
GVT C24 O25 C23 .
GVT H241 C24 . .
GVT H242 C24 . .
GVT C23 C24 O22 .
GVT H231 C23 . .
GVT H232 C23 . .
GVT O22 C23 C21 .
GVT C21 O22 C20 .
GVT H211 C21 . .
GVT H212 C21 . .
GVT C20 C21 O19 .
GVT H201 C20 . .
GVT H202 C20 . .
GVT O19 C20 C18 .
GVT C18 O19 C17 .
GVT H181 C18 . .
GVT H182 C18 . .
GVT C17 C18 O16 .
GVT H171 C17 . .
GVT H172 C17 . .
GVT O16 C17 C15 .
GVT C15 O16 C14 .
GVT H151 C15 . .
GVT H152 C15 . .
GVT C14 C15 O13 .
GVT H141 C14 . .
GVT H142 C14 . .
GVT O13 C14 C12 .
GVT C12 O13 C11 .
GVT H121 C12 . .
GVT H122 C12 . .
GVT C11 C12 C10 .
GVT H111 C11 . .
GVT H112 C11 . .
GVT C10 C11 C9 .
GVT H101 C10 . .
GVT H102 C10 . .
GVT C9 C10 C8 .
GVT H9C1 C9 . .
GVT H9C2 C9 . .
GVT C8 C9 C7 .
GVT H8C1 C8 . .
GVT H8C2 C8 . .
GVT C7 C8 C6 .
GVT H7C1 C7 . .
GVT H7C2 C7 . .
GVT C6 C7 C5 .
GVT H6C1 C6 . .
GVT H6C2 C6 . .
GVT C5 C6 C4 .
GVT H5C1 C5 . .
GVT H5C2 C5 . .
GVT C4 C5 C3 .
GVT H4C1 C4 . .
GVT H4C2 C4 . .
GVT C3 C4 H3C1 .
GVT H3C3 C3 . .
GVT H3C2 C3 . .
GVT H3C1 C3 . END
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
GVT C3 C4 single 1.513 0.020
GVT C4 C5 single 1.524 0.020
GVT C5 C6 single 1.524 0.020
GVT C6 C7 single 1.524 0.020
GVT C7 C8 single 1.524 0.020
GVT C8 C9 single 1.524 0.020
GVT C9 C10 single 1.524 0.020
GVT C10 C11 single 1.524 0.020
GVT C11 C12 single 1.524 0.020
GVT C12 O13 single 1.426 0.020
GVT O13 C14 single 1.426 0.020
GVT C14 C15 single 1.524 0.020
GVT C15 O16 single 1.426 0.020
GVT O16 C17 single 1.426 0.020
GVT C17 C18 single 1.524 0.020
GVT C18 O19 single 1.426 0.020
GVT O19 C20 single 1.426 0.020
GVT C20 C21 single 1.524 0.020
GVT C21 O22 single 1.426 0.020
GVT O22 C23 single 1.426 0.020
GVT C23 C24 single 1.524 0.020
GVT C24 O25 single 1.426 0.020
GVT O25 C26 single 1.426 0.020
GVT C26 C27 single 1.524 0.020
GVT C27 O28 single 1.426 0.020
GVT O28 C29 single 1.426 0.020
GVT C29 C30 single 1.524 0.020
GVT C30 O31 single 1.426 0.020
GVT O31 C32 single 1.426 0.020
GVT C32 C33 single 1.524 0.020
GVT C33 O34 single 1.426 0.020
GVT O34 C35 single 1.426 0.020
GVT C35 C36 single 1.524 0.020
GVT C36 O37 single 1.426 0.020
GVT O37 C38 single 1.426 0.020
GVT C38 C39 single 1.524 0.020
GVT C39 OXT single 1.432 0.020
GVT H3C1 C3 single 1.059 0.020
GVT H3C2 C3 single 1.059 0.020
GVT H3C3 C3 single 1.059 0.020
GVT H4C1 C4 single 1.092 0.020
GVT H4C2 C4 single 1.092 0.020
GVT H5C1 C5 single 1.092 0.020
GVT H5C2 C5 single 1.092 0.020
GVT H6C1 C6 single 1.092 0.020
GVT H6C2 C6 single 1.092 0.020
GVT H7C1 C7 single 1.092 0.020
GVT H7C2 C7 single 1.092 0.020
GVT H8C1 C8 single 1.092 0.020
GVT H8C2 C8 single 1.092 0.020
GVT H9C1 C9 single 1.092 0.020
GVT H9C2 C9 single 1.092 0.020
GVT H101 C10 single 1.092 0.020
GVT H102 C10 single 1.092 0.020
GVT H111 C11 single 1.092 0.020
GVT H112 C11 single 1.092 0.020
GVT H121 C12 single 1.092 0.020
GVT H122 C12 single 1.092 0.020
GVT H141 C14 single 1.092 0.020
GVT H142 C14 single 1.092 0.020
GVT H151 C15 single 1.092 0.020
GVT H152 C15 single 1.092 0.020
GVT H171 C17 single 1.092 0.020
GVT H172 C17 single 1.092 0.020
GVT H181 C18 single 1.092 0.020
GVT H182 C18 single 1.092 0.020
GVT H201 C20 single 1.092 0.020
GVT H202 C20 single 1.092 0.020
GVT H211 C21 single 1.092 0.020
GVT H212 C21 single 1.092 0.020
GVT H231 C23 single 1.092 0.020
GVT H232 C23 single 1.092 0.020
GVT H241 C24 single 1.092 0.020
GVT H242 C24 single 1.092 0.020
GVT H261 C26 single 1.092 0.020
GVT H262 C26 single 1.092 0.020
GVT H271 C27 single 1.092 0.020
GVT H272 C27 single 1.092 0.020
GVT H291 C29 single 1.092 0.020
GVT H292 C29 single 1.092 0.020
GVT H301 C30 single 1.092 0.020
GVT H302 C30 single 1.092 0.020
GVT H321 C32 single 1.092 0.020
GVT H322 C32 single 1.092 0.020
GVT H331 C33 single 1.092 0.020
GVT H332 C33 single 1.092 0.020
GVT H351 C35 single 1.092 0.020
GVT H352 C35 single 1.092 0.020
GVT H361 C36 single 1.092 0.020
GVT H362 C36 single 1.092 0.020
GVT H381 C38 single 1.092 0.020
GVT H382 C38 single 1.092 0.020
GVT H391 C39 single 1.092 0.020
GVT H392 C39 single 1.092 0.020
GVT HXT OXT single 0.967 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
GVT HXT OXT C39 109.470 3.000
GVT OXT C39 H391 109.470 3.000
GVT OXT C39 H392 109.470 3.000
GVT OXT C39 C38 109.470 3.000
GVT H391 C39 H392 107.900 3.000
GVT H391 C39 C38 109.470 3.000
GVT H392 C39 C38 109.470 3.000
GVT C39 C38 H381 109.470 3.000
GVT C39 C38 H382 109.470 3.000
GVT C39 C38 O37 109.470 3.000
GVT H381 C38 H382 107.900 3.000
GVT H381 C38 O37 109.470 3.000
GVT H382 C38 O37 109.470 3.000
GVT C38 O37 C36 111.800 3.000
GVT O37 C36 H361 109.470 3.000
GVT O37 C36 H362 109.470 3.000
GVT O37 C36 C35 109.470 3.000
GVT H361 C36 H362 107.900 3.000
GVT H361 C36 C35 109.470 3.000
GVT H362 C36 C35 109.470 3.000
GVT C36 C35 H351 109.470 3.000
GVT C36 C35 H352 109.470 3.000
GVT C36 C35 O34 109.470 3.000
GVT H351 C35 H352 107.900 3.000
GVT H351 C35 O34 109.470 3.000
GVT H352 C35 O34 109.470 3.000
GVT C35 O34 C33 111.800 3.000
GVT O34 C33 H331 109.470 3.000
GVT O34 C33 H332 109.470 3.000
GVT O34 C33 C32 109.470 3.000
GVT H331 C33 H332 107.900 3.000
GVT H331 C33 C32 109.470 3.000
GVT H332 C33 C32 109.470 3.000
GVT C33 C32 H321 109.470 3.000
GVT C33 C32 H322 109.470 3.000
GVT C33 C32 O31 109.470 3.000
GVT H321 C32 H322 107.900 3.000
GVT H321 C32 O31 109.470 3.000
GVT H322 C32 O31 109.470 3.000
GVT C32 O31 C30 111.800 3.000
GVT O31 C30 H301 109.470 3.000
GVT O31 C30 H302 109.470 3.000
GVT O31 C30 C29 109.470 3.000
GVT H301 C30 H302 107.900 3.000
GVT H301 C30 C29 109.470 3.000
GVT H302 C30 C29 109.470 3.000
GVT C30 C29 H291 109.470 3.000
GVT C30 C29 H292 109.470 3.000
GVT C30 C29 O28 109.470 3.000
GVT H291 C29 H292 107.900 3.000
GVT H291 C29 O28 109.470 3.000
GVT H292 C29 O28 109.470 3.000
GVT C29 O28 C27 111.800 3.000
GVT O28 C27 H271 109.470 3.000
GVT O28 C27 H272 109.470 3.000
GVT O28 C27 C26 109.470 3.000
GVT H271 C27 H272 107.900 3.000
GVT H271 C27 C26 109.470 3.000
GVT H272 C27 C26 109.470 3.000
GVT C27 C26 H261 109.470 3.000
GVT C27 C26 H262 109.470 3.000
GVT C27 C26 O25 109.470 3.000
GVT H261 C26 H262 107.900 3.000
GVT H261 C26 O25 109.470 3.000
GVT H262 C26 O25 109.470 3.000
GVT C26 O25 C24 111.800 3.000
GVT O25 C24 H241 109.470 3.000
GVT O25 C24 H242 109.470 3.000
GVT O25 C24 C23 109.470 3.000
GVT H241 C24 H242 107.900 3.000
GVT H241 C24 C23 109.470 3.000
GVT H242 C24 C23 109.470 3.000
GVT C24 C23 H231 109.470 3.000
GVT C24 C23 H232 109.470 3.000
GVT C24 C23 O22 109.470 3.000
GVT H231 C23 H232 107.900 3.000
GVT H231 C23 O22 109.470 3.000
GVT H232 C23 O22 109.470 3.000
GVT C23 O22 C21 111.800 3.000
GVT O22 C21 H211 109.470 3.000
GVT O22 C21 H212 109.470 3.000
GVT O22 C21 C20 109.470 3.000
GVT H211 C21 H212 107.900 3.000
GVT H211 C21 C20 109.470 3.000
GVT H212 C21 C20 109.470 3.000
GVT C21 C20 H201 109.470 3.000
GVT C21 C20 H202 109.470 3.000
GVT C21 C20 O19 109.470 3.000
GVT H201 C20 H202 107.900 3.000
GVT H201 C20 O19 109.470 3.000
GVT H202 C20 O19 109.470 3.000
GVT C20 O19 C18 111.800 3.000
GVT O19 C18 H181 109.470 3.000
GVT O19 C18 H182 109.470 3.000
GVT O19 C18 C17 109.470 3.000
GVT H181 C18 H182 107.900 3.000
GVT H181 C18 C17 109.470 3.000
GVT H182 C18 C17 109.470 3.000
GVT C18 C17 H171 109.470 3.000
GVT C18 C17 H172 109.470 3.000
GVT C18 C17 O16 109.470 3.000
GVT H171 C17 H172 107.900 3.000
GVT H171 C17 O16 109.470 3.000
GVT H172 C17 O16 109.470 3.000
GVT C17 O16 C15 111.800 3.000
GVT O16 C15 H151 109.470 3.000
GVT O16 C15 H152 109.470 3.000
GVT O16 C15 C14 109.470 3.000
GVT H151 C15 H152 107.900 3.000
GVT H151 C15 C14 109.470 3.000
GVT H152 C15 C14 109.470 3.000
GVT C15 C14 H141 109.470 3.000
GVT C15 C14 H142 109.470 3.000
GVT C15 C14 O13 109.470 3.000
GVT H141 C14 H142 107.900 3.000
GVT H141 C14 O13 109.470 3.000
GVT H142 C14 O13 109.470 3.000
GVT C14 O13 C12 111.800 3.000
GVT O13 C12 H121 109.470 3.000
GVT O13 C12 H122 109.470 3.000
GVT O13 C12 C11 109.470 3.000
GVT H121 C12 H122 107.900 3.000
GVT H121 C12 C11 109.470 3.000
GVT H122 C12 C11 109.470 3.000
GVT C12 C11 H111 109.470 3.000
GVT C12 C11 H112 109.470 3.000
GVT C12 C11 C10 111.000 3.000
GVT H111 C11 H112 107.900 3.000
GVT H111 C11 C10 109.470 3.000
GVT H112 C11 C10 109.470 3.000
GVT C11 C10 H101 109.470 3.000
GVT C11 C10 H102 109.470 3.000
GVT C11 C10 C9 111.000 3.000
GVT H101 C10 H102 107.900 3.000
GVT H101 C10 C9 109.470 3.000
GVT H102 C10 C9 109.470 3.000
GVT C10 C9 H9C1 109.470 3.000
GVT C10 C9 H9C2 109.470 3.000
GVT C10 C9 C8 111.000 3.000
GVT H9C1 C9 H9C2 107.900 3.000
GVT H9C1 C9 C8 109.470 3.000
GVT H9C2 C9 C8 109.470 3.000
GVT C9 C8 H8C1 109.470 3.000
GVT C9 C8 H8C2 109.470 3.000
GVT C9 C8 C7 111.000 3.000
GVT H8C1 C8 H8C2 107.900 3.000
GVT H8C1 C8 C7 109.470 3.000
GVT H8C2 C8 C7 109.470 3.000
GVT C8 C7 H7C1 109.470 3.000
GVT C8 C7 H7C2 109.470 3.000
GVT C8 C7 C6 111.000 3.000
GVT H7C1 C7 H7C2 107.900 3.000
GVT H7C1 C7 C6 109.470 3.000
GVT H7C2 C7 C6 109.470 3.000
GVT C7 C6 H6C1 109.470 3.000
GVT C7 C6 H6C2 109.470 3.000
GVT C7 C6 C5 111.000 3.000
GVT H6C1 C6 H6C2 107.900 3.000
GVT H6C1 C6 C5 109.470 3.000
GVT H6C2 C6 C5 109.470 3.000
GVT C6 C5 H5C1 109.470 3.000
GVT C6 C5 H5C2 109.470 3.000
GVT C6 C5 C4 111.000 3.000
GVT H5C1 C5 H5C2 107.900 3.000
GVT H5C1 C5 C4 109.470 3.000
GVT H5C2 C5 C4 109.470 3.000
GVT C5 C4 H4C1 109.470 3.000
GVT C5 C4 H4C2 109.470 3.000
GVT C5 C4 C3 111.000 3.000
GVT H4C1 C4 H4C2 107.900 3.000
GVT H4C1 C4 C3 109.470 3.000
GVT H4C2 C4 C3 109.470 3.000
GVT C4 C3 H3C3 109.470 3.000
GVT C4 C3 H3C2 109.470 3.000
GVT C4 C3 H3C1 109.470 3.000
GVT H3C3 C3 H3C2 109.470 3.000
GVT H3C3 C3 H3C1 109.470 3.000
GVT H3C2 C3 H3C1 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
GVT var_1 HXT OXT C39 C38 -179.978 20.000 1
GVT var_2 OXT C39 C38 O37 65.008 20.000 3
GVT var_3 C39 C38 O37 C36 179.991 20.000 1
GVT var_4 C38 O37 C36 C35 179.992 20.000 1
GVT var_5 O37 C36 C35 O34 64.967 20.000 3
GVT var_6 C36 C35 O34 C33 -179.999 20.000 1
GVT var_7 C35 O34 C33 C32 -179.966 20.000 1
GVT var_8 O34 C33 C32 O31 65.049 20.000 3
GVT var_9 C33 C32 O31 C30 179.958 20.000 1
GVT var_10 C32 O31 C30 C29 179.967 20.000 1
GVT var_11 O31 C30 C29 O28 64.973 20.000 3
GVT var_12 C30 C29 O28 C27 179.998 20.000 1
GVT var_13 C29 O28 C27 C26 -179.989 20.000 1
GVT var_14 O28 C27 C26 O25 65.051 20.000 3
GVT var_15 C27 C26 O25 C24 179.997 20.000 1
GVT var_16 C26 O25 C24 C23 179.994 20.000 1
GVT var_17 O25 C24 C23 O22 64.948 20.000 3
GVT var_18 C24 C23 O22 C21 -179.986 20.000 1
GVT var_19 C23 O22 C21 C20 -179.974 20.000 1
GVT var_20 O22 C21 C20 O19 65.031 20.000 3
GVT var_21 C21 C20 O19 C18 -179.993 20.000 1
GVT var_22 C20 O19 C18 C17 179.988 20.000 1
GVT var_23 O19 C18 C17 O16 64.994 20.000 3
GVT var_24 C18 C17 O16 C15 -179.975 20.000 1
GVT var_25 C17 O16 C15 C14 -179.976 20.000 1
GVT var_26 O16 C15 C14 O13 64.938 20.000 3
GVT var_27 C15 C14 O13 C12 -179.998 20.000 1
GVT var_28 C14 O13 C12 C11 -179.971 20.000 1
GVT var_29 O13 C12 C11 C10 -179.996 20.000 3
GVT var_30 C12 C11 C10 C9 179.967 20.000 3
GVT var_31 C11 C10 C9 C8 179.979 20.000 3
GVT var_32 C10 C9 C8 C7 180.000 20.000 3
GVT var_33 C9 C8 C7 C6 -179.980 20.000 3
GVT var_34 C8 C7 C6 C5 -179.979 20.000 3
GVT var_35 C7 C6 C5 C4 -179.999 20.000 3
GVT var_36 C6 C5 C4 C3 -179.988 20.000 3
GVT var_37 C5 C4 C3 H3C1 -60.012 20.000 3
# ------------------------------------------------------
|
