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
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
|
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
PI6 PI6 '"[1-BENZYL-3-(8-SEC-BUTYL-7,10-DIOXO' non-polymer 91 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PI6
#
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
PI6 O36 O O 0.000 0.000 0.000 0.000
PI6 C35 C C 0.000 -0.643 -0.918 -0.463
PI6 N41 N NH1 0.000 -0.662 -2.133 0.158
PI6 H41 H H 0.000 -1.210 -2.905 -0.192
PI6 C42 C CH2 0.000 0.170 -2.250 1.374
PI6 H421 H H 0.000 1.012 -1.556 1.315
PI6 H422 H H 0.000 0.547 -3.270 1.467
PI6 C43 C CH2 0.000 -0.689 -1.908 2.593
PI6 H431 H H 0.000 -0.835 -2.806 3.198
PI6 H432 H H 0.000 -1.658 -1.532 2.261
PI6 C30 C CH2 0.000 0.016 -0.838 3.429
PI6 H301 H H 0.000 0.564 -0.163 2.769
PI6 H302 H H 0.000 0.715 -1.316 4.119
PI6 O29 O O2 0.000 -0.956 -0.097 4.171
PI6 C28 C CR6 0.000 -1.783 0.483 3.262
PI6 C25 C CR16 0.000 -1.307 1.488 2.433
PI6 H25 H H 0.000 -0.276 1.810 2.508
PI6 C24 C CR16 0.000 -2.151 2.078 1.510
PI6 H24 H H 0.000 -1.780 2.863 0.862
PI6 C27 C CR16 0.000 -3.104 0.072 3.162
PI6 H27 H H 0.000 -3.478 -0.713 3.809
PI6 C26 C CR16 0.000 -3.943 0.664 2.238
PI6 H26 H H 0.000 -4.974 0.342 2.159
PI6 C23 C CR6 0.000 -3.467 1.666 1.413
PI6 C22 C CH2 0.000 -4.385 2.311 0.407
PI6 H222 H H 0.000 -4.015 3.310 0.166
PI6 H221 H H 0.000 -5.390 2.387 0.827
PI6 C34 C CH1 0.000 -1.435 -0.733 -1.731
PI6 H34 H H 0.000 -1.450 -1.675 -2.296
PI6 C37 C CH1 0.000 -0.791 0.363 -2.581
PI6 H37 H H 0.000 -0.649 1.265 -1.969
PI6 C39 C CH3 0.000 0.565 -0.120 -3.097
PI6 H393 H H 0.000 1.056 0.673 -3.599
PI6 H392 H H 0.000 1.160 -0.442 -2.282
PI6 H391 H H 0.000 0.421 -0.927 -3.769
PI6 C38 C CH2 0.000 -1.702 0.690 -3.767
PI6 H381 H H 0.000 -2.670 1.035 -3.397
PI6 H382 H H 0.000 -1.844 -0.206 -4.374
PI6 C40 C CH3 0.000 -1.059 1.787 -4.616
PI6 H403 H H 0.000 -0.921 2.659 -4.028
PI6 H402 H H 0.000 -0.119 1.455 -4.976
PI6 H401 H H 0.000 -1.688 2.015 -5.439
PI6 N33 N NH1 0.000 -2.817 -0.344 -1.384
PI6 H33 H H 0.000 -3.557 -1.025 -1.289
PI6 C31 C C 0.000 -3.034 0.990 -1.199
PI6 O32 O O 0.000 -2.122 1.783 -1.303
PI6 C21 C CH1 0.000 -4.425 1.460 -0.863
PI6 H21 H H 0.000 -4.818 2.063 -1.694
PI6 N20 N NH1 0.000 -5.297 0.298 -0.647
PI6 H20 H H 0.000 -5.003 -0.644 -0.433
PI6 C19 C CH2 0.000 -6.677 0.771 -0.803
PI6 H191 H H 0.000 -6.811 1.176 -1.808
PI6 H192 H H 0.000 -6.880 1.552 -0.067
PI6 C17 C CH1 0.000 -7.642 -0.396 -0.590
PI6 H17 H H 0.000 -7.438 -1.181 -1.331
PI6 O18 O OH1 0.000 -7.467 -0.925 0.726
PI6 H18 H H 0.000 -7.647 -0.233 1.377
PI6 C9 C CH1 0.000 -9.083 0.095 -0.752
PI6 H9 H H 0.000 -9.287 0.881 -0.011
PI6 N8 N NH1 0.000 -9.264 0.638 -2.101
PI6 H8 H H 0.000 -9.537 1.602 -2.225
PI6 C7 C C 0.000 -9.065 -0.149 -3.176
PI6 O2 O O 0.000 -8.737 -1.310 -3.026
PI6 O1 O O2 0.000 -9.232 0.348 -4.416
PI6 C6 C CT 0.000 -9.018 -0.500 -5.573
PI6 C5 C CH3 0.000 -9.982 -1.688 -5.520
PI6 H53 H H 0.000 -9.827 -2.308 -6.365
PI6 H52 H H 0.000 -9.808 -2.246 -4.637
PI6 H51 H H 0.000 -10.981 -1.334 -5.522
PI6 C4 C CH3 0.000 -7.577 -1.013 -5.571
PI6 H43 H H 0.000 -7.400 -1.570 -4.688
PI6 H42 H H 0.000 -7.420 -1.632 -6.416
PI6 H41A H H 0.000 -6.909 -0.191 -5.609
PI6 C3 C CH3 0.000 -9.271 0.304 -6.850
PI6 H33A H H 0.000 -10.270 0.659 -6.853
PI6 H32 H H 0.000 -8.605 1.127 -6.889
PI6 H31 H H 0.000 -9.116 -0.315 -7.695
PI6 C10 C CH2 0.000 -10.048 -1.070 -0.538
PI6 H101 H H 0.000 -9.912 -1.475 0.467
PI6 H102 H H 0.000 -9.843 -1.851 -1.274
PI6 C11 C CR6 0.000 -11.466 -0.585 -0.699
PI6 C13 C CR16 0.000 -12.163 -0.117 0.398
PI6 H13 H H 0.000 -11.692 -0.102 1.373
PI6 C15 C CR16 0.000 -13.463 0.333 0.251
PI6 H15 H H 0.000 -14.008 0.708 1.108
PI6 C16 C CR16 0.000 -14.067 0.303 -0.992
PI6 H16 H H 0.000 -15.086 0.651 -1.108
PI6 C14 C CR16 0.000 -13.371 -0.171 -2.089
PI6 H14 H H 0.000 -13.844 -0.195 -3.063
PI6 C12 C CR16 0.000 -12.070 -0.616 -1.941
PI6 H12 H H 0.000 -11.525 -0.989 -2.799
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
PI6 O36 n/a C35 START
PI6 C35 O36 C34 .
PI6 N41 C35 C42 .
PI6 H41 N41 . .
PI6 C42 N41 C43 .
PI6 H421 C42 . .
PI6 H422 C42 . .
PI6 C43 C42 C30 .
PI6 H431 C43 . .
PI6 H432 C43 . .
PI6 C30 C43 O29 .
PI6 H301 C30 . .
PI6 H302 C30 . .
PI6 O29 C30 C28 .
PI6 C28 O29 C27 .
PI6 C25 C28 C24 .
PI6 H25 C25 . .
PI6 C24 C25 H24 .
PI6 H24 C24 . .
PI6 C27 C28 C26 .
PI6 H27 C27 . .
PI6 C26 C27 C23 .
PI6 H26 C26 . .
PI6 C23 C26 C22 .
PI6 C22 C23 H221 .
PI6 H222 C22 . .
PI6 H221 C22 . .
PI6 C34 C35 N33 .
PI6 H34 C34 . .
PI6 C37 C34 C38 .
PI6 H37 C37 . .
PI6 C39 C37 H391 .
PI6 H393 C39 . .
PI6 H392 C39 . .
PI6 H391 C39 . .
PI6 C38 C37 C40 .
PI6 H381 C38 . .
PI6 H382 C38 . .
PI6 C40 C38 H401 .
PI6 H403 C40 . .
PI6 H402 C40 . .
PI6 H401 C40 . .
PI6 N33 C34 C31 .
PI6 H33 N33 . .
PI6 C31 N33 C21 .
PI6 O32 C31 . .
PI6 C21 C31 N20 .
PI6 H21 C21 . .
PI6 N20 C21 C19 .
PI6 H20 N20 . .
PI6 C19 N20 C17 .
PI6 H191 C19 . .
PI6 H192 C19 . .
PI6 C17 C19 C9 .
PI6 H17 C17 . .
PI6 O18 C17 H18 .
PI6 H18 O18 . .
PI6 C9 C17 C10 .
PI6 H9 C9 . .
PI6 N8 C9 C7 .
PI6 H8 N8 . .
PI6 C7 N8 O1 .
PI6 O2 C7 . .
PI6 O1 C7 C6 .
PI6 C6 O1 C3 .
PI6 C5 C6 H51 .
PI6 H53 C5 . .
PI6 H52 C5 . .
PI6 H51 C5 . .
PI6 C4 C6 H41A .
PI6 H43 C4 . .
PI6 H42 C4 . .
PI6 H41A C4 . .
PI6 C3 C6 H31 .
PI6 H33A C3 . .
PI6 H32 C3 . .
PI6 H31 C3 . .
PI6 C10 C9 C11 .
PI6 H101 C10 . .
PI6 H102 C10 . .
PI6 C11 C10 C13 .
PI6 C13 C11 C15 .
PI6 H13 C13 . .
PI6 C15 C13 C16 .
PI6 H15 C15 . .
PI6 C16 C15 C14 .
PI6 H16 C16 . .
PI6 C14 C16 C12 .
PI6 H14 C14 . .
PI6 C12 C14 H12 .
PI6 H12 C12 . END
PI6 C11 C12 . ADD
PI6 C21 C22 . ADD
PI6 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
PI6 C6 O1 single 1.426 0.020
PI6 O1 C7 single 1.454 0.020
PI6 O2 C7 double 1.220 0.020
PI6 C3 C6 single 1.524 0.020
PI6 H31 C3 single 1.059 0.020
PI6 H32 C3 single 1.059 0.020
PI6 H33A C3 single 1.059 0.020
PI6 C4 C6 single 1.524 0.020
PI6 H41A C4 single 1.059 0.020
PI6 H42 C4 single 1.059 0.020
PI6 H43 C4 single 1.059 0.020
PI6 C5 C6 single 1.524 0.020
PI6 H51 C5 single 1.059 0.020
PI6 H52 C5 single 1.059 0.020
PI6 H53 C5 single 1.059 0.020
PI6 C7 N8 single 1.330 0.020
PI6 N8 C9 single 1.450 0.020
PI6 H8 N8 single 1.010 0.020
PI6 C10 C9 single 1.524 0.020
PI6 C9 C17 single 1.524 0.020
PI6 H9 C9 single 1.099 0.020
PI6 C11 C10 single 1.511 0.020
PI6 H101 C10 single 1.092 0.020
PI6 H102 C10 single 1.092 0.020
PI6 C11 C12 double 1.390 0.020
PI6 C13 C11 single 1.390 0.020
PI6 C12 C14 single 1.390 0.020
PI6 H12 C12 single 1.083 0.020
PI6 C15 C13 double 1.390 0.020
PI6 H13 C13 single 1.083 0.020
PI6 C14 C16 double 1.390 0.020
PI6 H14 C14 single 1.083 0.020
PI6 C16 C15 single 1.390 0.020
PI6 H15 C15 single 1.083 0.020
PI6 H16 C16 single 1.083 0.020
PI6 O18 C17 single 1.432 0.020
PI6 C17 C19 single 1.524 0.020
PI6 H17 C17 single 1.099 0.020
PI6 H18 O18 single 0.967 0.020
PI6 C19 N20 single 1.450 0.020
PI6 H191 C19 single 1.092 0.020
PI6 H192 C19 single 1.092 0.020
PI6 N20 C21 single 1.450 0.020
PI6 H20 N20 single 1.010 0.020
PI6 C21 C22 single 1.524 0.020
PI6 C21 C31 single 1.500 0.020
PI6 H21 C21 single 1.099 0.020
PI6 C22 C23 single 1.511 0.020
PI6 H221 C22 single 1.092 0.020
PI6 H222 C22 single 1.092 0.020
PI6 C23 C24 single 1.390 0.020
PI6 C23 C26 double 1.390 0.020
PI6 C24 C25 double 1.390 0.020
PI6 H24 C24 single 1.083 0.020
PI6 C25 C28 single 1.390 0.020
PI6 H25 C25 single 1.083 0.020
PI6 C26 C27 single 1.390 0.020
PI6 H26 C26 single 1.083 0.020
PI6 C27 C28 double 1.390 0.020
PI6 H27 C27 single 1.083 0.020
PI6 C28 O29 single 1.370 0.020
PI6 O29 C30 single 1.426 0.020
PI6 C30 C43 single 1.524 0.020
PI6 H301 C30 single 1.092 0.020
PI6 H302 C30 single 1.092 0.020
PI6 O32 C31 double 1.220 0.020
PI6 C31 N33 single 1.330 0.020
PI6 N33 C34 single 1.450 0.020
PI6 H33 N33 single 1.010 0.020
PI6 C34 C35 single 1.500 0.020
PI6 C37 C34 single 1.524 0.020
PI6 H34 C34 single 1.099 0.020
PI6 C35 O36 double 1.220 0.020
PI6 N41 C35 single 1.330 0.020
PI6 C38 C37 single 1.524 0.020
PI6 C39 C37 single 1.524 0.020
PI6 H37 C37 single 1.099 0.020
PI6 C40 C38 single 1.513 0.020
PI6 H381 C38 single 1.092 0.020
PI6 H382 C38 single 1.092 0.020
PI6 H391 C39 single 1.059 0.020
PI6 H392 C39 single 1.059 0.020
PI6 H393 C39 single 1.059 0.020
PI6 H401 C40 single 1.059 0.020
PI6 H402 C40 single 1.059 0.020
PI6 H403 C40 single 1.059 0.020
PI6 C42 N41 single 1.450 0.020
PI6 H41 N41 single 1.010 0.020
PI6 C43 C42 single 1.524 0.020
PI6 H421 C42 single 1.092 0.020
PI6 H422 C42 single 1.092 0.020
PI6 H431 C43 single 1.092 0.020
PI6 H432 C43 single 1.092 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
PI6 O36 C35 N41 123.000 3.000
PI6 O36 C35 C34 120.500 3.000
PI6 N41 C35 C34 116.500 3.000
PI6 C35 N41 H41 120.000 3.000
PI6 C35 N41 C42 121.500 3.000
PI6 H41 N41 C42 118.500 3.000
PI6 N41 C42 H421 109.470 3.000
PI6 N41 C42 H422 109.470 3.000
PI6 N41 C42 C43 112.000 3.000
PI6 H421 C42 H422 107.900 3.000
PI6 H421 C42 C43 109.470 3.000
PI6 H422 C42 C43 109.470 3.000
PI6 C42 C43 H431 109.470 3.000
PI6 C42 C43 H432 109.470 3.000
PI6 C42 C43 C30 111.000 3.000
PI6 H431 C43 H432 107.900 3.000
PI6 H431 C43 C30 109.470 3.000
PI6 H432 C43 C30 109.470 3.000
PI6 C43 C30 H301 109.470 3.000
PI6 C43 C30 H302 109.470 3.000
PI6 C43 C30 O29 109.470 3.000
PI6 H301 C30 H302 107.900 3.000
PI6 H301 C30 O29 109.470 3.000
PI6 H302 C30 O29 109.470 3.000
PI6 C30 O29 C28 120.000 3.000
PI6 O29 C28 C25 120.000 3.000
PI6 O29 C28 C27 120.000 3.000
PI6 C25 C28 C27 120.000 3.000
PI6 C28 C25 H25 120.000 3.000
PI6 C28 C25 C24 120.000 3.000
PI6 H25 C25 C24 120.000 3.000
PI6 C25 C24 H24 120.000 3.000
PI6 C25 C24 C23 120.000 3.000
PI6 H24 C24 C23 120.000 3.000
PI6 C28 C27 H27 120.000 3.000
PI6 C28 C27 C26 120.000 3.000
PI6 H27 C27 C26 120.000 3.000
PI6 C27 C26 H26 120.000 3.000
PI6 C27 C26 C23 120.000 3.000
PI6 H26 C26 C23 120.000 3.000
PI6 C26 C23 C22 120.000 3.000
PI6 C26 C23 C24 120.000 3.000
PI6 C22 C23 C24 120.000 3.000
PI6 C23 C22 H222 109.470 3.000
PI6 C23 C22 H221 109.470 3.000
PI6 C23 C22 C21 109.470 3.000
PI6 H222 C22 H221 107.900 3.000
PI6 H222 C22 C21 109.470 3.000
PI6 H221 C22 C21 109.470 3.000
PI6 C35 C34 H34 108.810 3.000
PI6 C35 C34 C37 109.470 3.000
PI6 C35 C34 N33 111.600 3.000
PI6 H34 C34 C37 108.340 3.000
PI6 H34 C34 N33 108.550 3.000
PI6 C37 C34 N33 110.000 3.000
PI6 C34 C37 H37 108.340 3.000
PI6 C34 C37 C39 111.000 3.000
PI6 C34 C37 C38 111.000 3.000
PI6 H37 C37 C39 108.340 3.000
PI6 H37 C37 C38 108.340 3.000
PI6 C39 C37 C38 111.000 3.000
PI6 C37 C39 H393 109.470 3.000
PI6 C37 C39 H392 109.470 3.000
PI6 C37 C39 H391 109.470 3.000
PI6 H393 C39 H392 109.470 3.000
PI6 H393 C39 H391 109.470 3.000
PI6 H392 C39 H391 109.470 3.000
PI6 C37 C38 H381 109.470 3.000
PI6 C37 C38 H382 109.470 3.000
PI6 C37 C38 C40 111.000 3.000
PI6 H381 C38 H382 107.900 3.000
PI6 H381 C38 C40 109.470 3.000
PI6 H382 C38 C40 109.470 3.000
PI6 C38 C40 H403 109.470 3.000
PI6 C38 C40 H402 109.470 3.000
PI6 C38 C40 H401 109.470 3.000
PI6 H403 C40 H402 109.470 3.000
PI6 H403 C40 H401 109.470 3.000
PI6 H402 C40 H401 109.470 3.000
PI6 C34 N33 H33 118.500 3.000
PI6 C34 N33 C31 121.500 3.000
PI6 H33 N33 C31 120.000 3.000
PI6 N33 C31 O32 123.000 3.000
PI6 N33 C31 C21 116.500 3.000
PI6 O32 C31 C21 120.500 3.000
PI6 C31 C21 H21 108.810 3.000
PI6 C31 C21 N20 111.600 3.000
PI6 C31 C21 C22 109.470 3.000
PI6 H21 C21 N20 108.550 3.000
PI6 H21 C21 C22 108.340 3.000
PI6 N20 C21 C22 110.000 3.000
PI6 C21 N20 H20 118.500 3.000
PI6 C21 N20 C19 120.000 3.000
PI6 H20 N20 C19 118.500 3.000
PI6 N20 C19 H191 109.470 3.000
PI6 N20 C19 H192 109.470 3.000
PI6 N20 C19 C17 110.000 3.000
PI6 H191 C19 H192 107.900 3.000
PI6 H191 C19 C17 109.470 3.000
PI6 H192 C19 C17 109.470 3.000
PI6 C19 C17 H17 108.340 3.000
PI6 C19 C17 O18 109.470 3.000
PI6 C19 C17 C9 111.000 3.000
PI6 H17 C17 O18 109.470 3.000
PI6 H17 C17 C9 108.340 3.000
PI6 O18 C17 C9 109.470 3.000
PI6 C17 O18 H18 109.470 3.000
PI6 C17 C9 H9 108.340 3.000
PI6 C17 C9 N8 110.000 3.000
PI6 C17 C9 C10 111.000 3.000
PI6 H9 C9 N8 108.550 3.000
PI6 H9 C9 C10 108.340 3.000
PI6 N8 C9 C10 110.000 3.000
PI6 C9 N8 H8 118.500 3.000
PI6 C9 N8 C7 121.500 3.000
PI6 H8 N8 C7 120.000 3.000
PI6 N8 C7 O2 123.000 3.000
PI6 N8 C7 O1 118.000 3.000
PI6 O2 C7 O1 119.000 3.000
PI6 C7 O1 C6 120.000 3.000
PI6 O1 C6 C5 109.470 3.000
PI6 O1 C6 C4 109.470 3.000
PI6 O1 C6 C3 109.470 3.000
PI6 C5 C6 C4 111.000 3.000
PI6 C5 C6 C3 111.000 3.000
PI6 C4 C6 C3 111.000 3.000
PI6 C6 C5 H53 109.470 3.000
PI6 C6 C5 H52 109.470 3.000
PI6 C6 C5 H51 109.470 3.000
PI6 H53 C5 H52 109.470 3.000
PI6 H53 C5 H51 109.470 3.000
PI6 H52 C5 H51 109.470 3.000
PI6 C6 C4 H43 109.470 3.000
PI6 C6 C4 H42 109.470 3.000
PI6 C6 C4 H41A 109.470 3.000
PI6 H43 C4 H42 109.470 3.000
PI6 H43 C4 H41A 109.470 3.000
PI6 H42 C4 H41A 109.470 3.000
PI6 C6 C3 H33A 109.470 3.000
PI6 C6 C3 H32 109.470 3.000
PI6 C6 C3 H31 109.470 3.000
PI6 H33A C3 H32 109.470 3.000
PI6 H33A C3 H31 109.470 3.000
PI6 H32 C3 H31 109.470 3.000
PI6 C9 C10 H101 109.470 3.000
PI6 C9 C10 H102 109.470 3.000
PI6 C9 C10 C11 109.470 3.000
PI6 H101 C10 H102 107.900 3.000
PI6 H101 C10 C11 109.470 3.000
PI6 H102 C10 C11 109.470 3.000
PI6 C10 C11 C13 120.000 3.000
PI6 C10 C11 C12 120.000 3.000
PI6 C13 C11 C12 120.000 3.000
PI6 C11 C13 H13 120.000 3.000
PI6 C11 C13 C15 120.000 3.000
PI6 H13 C13 C15 120.000 3.000
PI6 C13 C15 H15 120.000 3.000
PI6 C13 C15 C16 120.000 3.000
PI6 H15 C15 C16 120.000 3.000
PI6 C15 C16 H16 120.000 3.000
PI6 C15 C16 C14 120.000 3.000
PI6 H16 C16 C14 120.000 3.000
PI6 C16 C14 H14 120.000 3.000
PI6 C16 C14 C12 120.000 3.000
PI6 H14 C14 C12 120.000 3.000
PI6 C14 C12 H12 120.000 3.000
PI6 C14 C12 C11 120.000 3.000
PI6 H12 C12 C11 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
PI6 CONST_1 O36 C35 N41 C42 0.000 0.000 0
PI6 var_1 C35 N41 C42 C43 92.061 20.000 3
PI6 var_2 N41 C42 C43 C30 -127.725 20.000 3
PI6 var_3 C42 C43 C30 O29 154.108 20.000 3
PI6 var_4 C43 C30 O29 C28 -60.607 20.000 1
PI6 var_5 C30 O29 C28 C27 112.118 20.000 1
PI6 CONST_2 O29 C28 C25 C24 180.000 0.000 0
PI6 CONST_3 C28 C25 C24 C23 0.000 0.000 0
PI6 CONST_4 O29 C28 C27 C26 180.000 0.000 0
PI6 CONST_5 C28 C27 C26 C23 0.000 0.000 0
PI6 CONST_6 C27 C26 C23 C22 180.000 0.000 0
PI6 CONST_7 C26 C23 C24 C25 0.000 0.000 0
PI6 var_6 C26 C23 C22 C21 -84.179 20.000 2
PI6 var_7 O36 C35 C34 N33 -92.951 20.000 3
PI6 var_8 C35 C34 C37 C38 -171.920 20.000 3
PI6 var_9 C34 C37 C39 H391 65.920 20.000 3
PI6 var_10 C34 C37 C38 C40 179.935 20.000 3
PI6 var_11 C37 C38 C40 H401 179.952 20.000 3
PI6 var_12 C35 C34 N33 C31 86.401 20.000 3
PI6 CONST_8 C34 N33 C31 C21 180.000 0.000 0
PI6 var_13 N33 C31 C21 N20 6.420 20.000 3
PI6 var_14 C31 C21 C22 C23 -42.193 20.000 3
PI6 var_15 C31 C21 N20 C19 -160.222 20.000 3
PI6 var_16 C21 N20 C19 C17 -179.987 20.000 3
PI6 var_17 N20 C19 C17 C9 179.991 20.000 3
PI6 var_18 C19 C17 O18 H18 59.955 20.000 1
PI6 var_19 C19 C17 C9 C10 -179.992 20.000 3
PI6 var_20 C17 C9 N8 C7 60.017 20.000 3
PI6 CONST_9 C9 N8 C7 O1 180.000 0.000 0
PI6 var_21 N8 C7 O1 C6 -179.993 20.000 1
PI6 var_22 C7 O1 C6 C3 -179.997 20.000 1
PI6 var_23 O1 C6 C5 H51 60.005 20.000 1
PI6 var_24 O1 C6 C4 H41A -60.023 20.000 1
PI6 var_25 O1 C6 C3 H31 -179.980 20.000 1
PI6 var_26 C17 C9 C10 C11 -179.974 20.000 3
PI6 var_27 C9 C10 C11 C13 -90.319 20.000 2
PI6 CONST_10 C10 C11 C12 C14 180.000 0.000 0
PI6 CONST_11 C10 C11 C13 C15 180.000 0.000 0
PI6 CONST_12 C11 C13 C15 C16 0.000 0.000 0
PI6 CONST_13 C13 C15 C16 C14 0.000 0.000 0
PI6 CONST_14 C15 C16 C14 C12 0.000 0.000 0
PI6 CONST_15 C16 C14 C12 C11 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
PI6 chir_01 C6 O1 C3 C4 negativ
PI6 chir_02 C9 N8 C10 C17 negativ
PI6 chir_03 C17 C9 O18 C19 positiv
PI6 chir_04 C21 N20 C22 C31 negativ
PI6 chir_05 C34 N33 C35 C37 positiv
PI6 chir_06 C37 C34 C38 C39 positiv
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
PI6 plan-1 C7 0.020
PI6 plan-1 O1 0.020
PI6 plan-1 O2 0.020
PI6 plan-1 N8 0.020
PI6 plan-1 H8 0.020
PI6 plan-2 N8 0.020
PI6 plan-2 C7 0.020
PI6 plan-2 C9 0.020
PI6 plan-2 H8 0.020
PI6 plan-3 C11 0.020
PI6 plan-3 C10 0.020
PI6 plan-3 C12 0.020
PI6 plan-3 C13 0.020
PI6 plan-3 C14 0.020
PI6 plan-3 C15 0.020
PI6 plan-3 C16 0.020
PI6 plan-3 H12 0.020
PI6 plan-3 H13 0.020
PI6 plan-3 H14 0.020
PI6 plan-3 H15 0.020
PI6 plan-3 H16 0.020
PI6 plan-4 N20 0.020
PI6 plan-4 C19 0.020
PI6 plan-4 C21 0.020
PI6 plan-4 H20 0.020
PI6 plan-5 C23 0.020
PI6 plan-5 C22 0.020
PI6 plan-5 C24 0.020
PI6 plan-5 C26 0.020
PI6 plan-5 C25 0.020
PI6 plan-5 C27 0.020
PI6 plan-5 C28 0.020
PI6 plan-5 H24 0.020
PI6 plan-5 H25 0.020
PI6 plan-5 H26 0.020
PI6 plan-5 H27 0.020
PI6 plan-5 O29 0.020
PI6 plan-6 C31 0.020
PI6 plan-6 C21 0.020
PI6 plan-6 O32 0.020
PI6 plan-6 N33 0.020
PI6 plan-6 H33 0.020
PI6 plan-7 N33 0.020
PI6 plan-7 C31 0.020
PI6 plan-7 C34 0.020
PI6 plan-7 H33 0.020
PI6 plan-8 C35 0.020
PI6 plan-8 C34 0.020
PI6 plan-8 O36 0.020
PI6 plan-8 N41 0.020
PI6 plan-8 H41 0.020
PI6 plan-9 N41 0.020
PI6 plan-9 C35 0.020
PI6 plan-9 C42 0.020
PI6 plan-9 H41 0.020
# ------------------------------------------------------
|
