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
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
|
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
PI5 PI5 '"N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-' non-polymer 102 49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PI5
#
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
PI5 O42 O O 0.000 0.000 0.000 0.000
PI5 C41 C C 0.000 -0.658 -0.902 -0.474
PI5 N47 N NH1 0.000 -0.621 -2.149 0.078
PI5 H47 H H 0.000 -1.180 -2.911 -0.280
PI5 C48 C CH2 0.000 0.286 -2.318 1.232
PI5 H481 H H 0.000 1.113 -1.608 1.159
PI5 H482 H H 0.000 0.682 -3.336 1.245
PI5 C49 C CH2 0.000 -0.499 -2.059 2.520
PI5 H491 H H 0.000 -0.595 -2.991 3.081
PI5 H492 H H 0.000 -1.493 -1.683 2.270
PI5 C36 C CH2 0.000 0.241 -1.024 3.369
PI5 H361 H H 0.000 0.738 -0.305 2.715
PI5 H362 H H 0.000 0.988 -1.528 3.987
PI5 O35 O O2 0.000 -0.692 -0.343 4.209
PI5 C34 C CR6 0.000 -1.583 0.272 3.387
PI5 C31 C CR16 0.000 -1.174 1.329 2.588
PI5 H31 H H 0.000 -0.145 1.665 2.618
PI5 C30 C CR16 0.000 -2.081 1.954 1.753
PI5 H30 H H 0.000 -1.762 2.779 1.129
PI5 C33 C CR16 0.000 -2.902 -0.155 3.347
PI5 H33 H H 0.000 -3.224 -0.979 3.971
PI5 C32 C CR16 0.000 -3.804 0.471 2.511
PI5 H32 H H 0.000 -4.833 0.136 2.477
PI5 C29 C CR6 0.000 -3.395 1.526 1.716
PI5 C28 C CH2 0.000 -4.383 2.209 0.805
PI5 H282 H H 0.000 -4.044 3.226 0.599
PI5 H281 H H 0.000 -5.360 2.244 1.291
PI5 C40 C CH1 0.000 -1.530 -0.661 -1.678
PI5 H40 H H 0.000 -1.567 -1.570 -2.293
PI5 C43 C CH1 0.000 -0.957 0.492 -2.503
PI5 H43 H H 0.000 -0.801 1.365 -1.854
PI5 C45 C CH3 0.000 0.379 0.066 -3.115
PI5 H453 H H 0.000 0.752 0.845 -3.728
PI5 H452 H H 0.000 1.074 -0.138 -2.342
PI5 H451 H H 0.000 0.239 -0.806 -3.701
PI5 C44 C CH2 0.000 -1.936 0.856 -3.620
PI5 H441 H H 0.000 -2.890 1.159 -3.183
PI5 H442 H H 0.000 -2.092 -0.011 -4.264
PI5 C46 C CH3 0.000 -1.362 2.010 -4.445
PI5 H463 H H 0.000 -1.210 2.854 -3.821
PI5 H462 H H 0.000 -0.436 1.718 -4.871
PI5 H461 H H 0.000 -2.039 2.265 -5.221
PI5 N39 N NH1 0.000 -2.895 -0.315 -1.225
PI5 H39 H H 0.000 -3.618 -1.012 -1.124
PI5 C37 C C 0.000 -3.117 1.002 -0.953
PI5 O38 O O 0.000 -2.224 1.816 -1.068
PI5 C27 C CH1 0.000 -4.491 1.429 -0.507
PI5 H27 H H 0.000 -4.943 2.070 -1.277
PI5 N26 N NH1 0.000 -5.331 0.242 -0.302
PI5 H26 H H 0.000 -5.012 -0.710 -0.184
PI5 C23 C CH2 0.000 -6.723 0.705 -0.302
PI5 H231 H H 0.000 -6.948 1.182 -1.258
PI5 H232 H H 0.000 -6.866 1.427 0.505
PI5 C22 C CH1 0.000 -7.658 -0.488 -0.092
PI5 H22 H H 0.000 -7.513 -1.214 -0.905
PI5 O24 O OH1 0.000 -7.362 -1.109 1.160
PI5 H24 H H 0.000 -7.490 -0.470 1.874
PI5 C14 C CH1 0.000 -9.109 -0.006 -0.092
PI5 H14 H H 0.000 -9.254 0.720 0.720
PI5 C15 C CH2 0.000 -10.044 -1.199 0.117
PI5 H151 H H 0.000 -9.755 -1.731 1.026
PI5 H152 H H 0.000 -9.968 -1.873 -0.738
PI5 C16 C CR6 0.000 -11.463 -0.709 0.249
PI5 C18 C CR16 0.000 -11.927 -0.261 1.472
PI5 H18 H H 0.000 -11.272 -0.266 2.334
PI5 C20 C CR16 0.000 -13.226 0.193 1.594
PI5 H20 H H 0.000 -13.587 0.551 2.550
PI5 C21 C CR6 0.000 -14.068 0.190 0.490
PI5 O25 O OH1 0.000 -15.348 0.632 0.609
PI5 H25 H H 0.000 -15.923 -0.108 0.847
PI5 C19 C CR16 0.000 -13.600 -0.265 -0.734
PI5 H19 H H 0.000 -14.254 -0.268 -1.597
PI5 C17 C CR16 0.000 -12.299 -0.714 -0.852
PI5 H17 H H 0.000 -11.934 -1.070 -1.807
PI5 N13 N NH1 0.000 -9.413 0.631 -1.377
PI5 H13 H H 0.000 -9.727 1.591 -1.403
PI5 C11 C C 0.000 -9.273 -0.063 -2.522
PI5 O12 O O 0.000 -8.956 -1.233 -2.487
PI5 C7 C CH1 0.000 -9.511 0.614 -3.847
PI5 H7 H H 0.000 -9.012 1.593 -3.853
PI5 C8 C CH1 0.000 -11.014 0.806 -4.059
PI5 H8 H H 0.000 -11.524 -0.163 -3.968
PI5 C10 C CH3 0.000 -11.261 1.384 -5.454
PI5 H103 H H 0.000 -10.818 0.754 -6.182
PI5 H102 H H 0.000 -12.304 1.447 -5.631
PI5 H101 H H 0.000 -10.834 2.351 -5.518
PI5 C9 C CH3 0.000 -11.559 1.771 -3.004
PI5 H93 H H 0.000 -11.443 1.345 -2.041
PI5 H92 H H 0.000 -11.025 2.685 -3.051
PI5 H91 H H 0.000 -12.586 1.953 -3.188
PI5 N6 N N 0.000 -8.967 -0.216 -4.924
PI5 C2 C CH2 0.000 -7.845 0.174 -5.786
PI5 H22A H H 0.000 -6.888 0.043 -5.277
PI5 H21 H H 0.000 -7.940 1.209 -6.120
PI5 C3 C C 0.000 -9.430 -1.436 -5.248
PI5 O4 O O 0.000 -10.346 -2.002 -4.690
PI5 C5 C CH2 0.000 -8.646 -1.997 -6.414
PI5 H51 H H 0.000 -9.298 -2.435 -7.173
PI5 H52 H H 0.000 -7.913 -2.740 -6.094
PI5 C1 C CH2 0.000 -7.915 -0.772 -7.006
PI5 H12 H H 0.000 -8.471 -0.288 -7.811
PI5 H11 H H 0.000 -6.904 -1.000 -7.349
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
PI5 O42 n/a C41 START
PI5 C41 O42 C40 .
PI5 N47 C41 C48 .
PI5 H47 N47 . .
PI5 C48 N47 C49 .
PI5 H481 C48 . .
PI5 H482 C48 . .
PI5 C49 C48 C36 .
PI5 H491 C49 . .
PI5 H492 C49 . .
PI5 C36 C49 O35 .
PI5 H361 C36 . .
PI5 H362 C36 . .
PI5 O35 C36 C34 .
PI5 C34 O35 C33 .
PI5 C31 C34 C30 .
PI5 H31 C31 . .
PI5 C30 C31 H30 .
PI5 H30 C30 . .
PI5 C33 C34 C32 .
PI5 H33 C33 . .
PI5 C32 C33 C29 .
PI5 H32 C32 . .
PI5 C29 C32 C28 .
PI5 C28 C29 H281 .
PI5 H282 C28 . .
PI5 H281 C28 . .
PI5 C40 C41 N39 .
PI5 H40 C40 . .
PI5 C43 C40 C44 .
PI5 H43 C43 . .
PI5 C45 C43 H451 .
PI5 H453 C45 . .
PI5 H452 C45 . .
PI5 H451 C45 . .
PI5 C44 C43 C46 .
PI5 H441 C44 . .
PI5 H442 C44 . .
PI5 C46 C44 H461 .
PI5 H463 C46 . .
PI5 H462 C46 . .
PI5 H461 C46 . .
PI5 N39 C40 C37 .
PI5 H39 N39 . .
PI5 C37 N39 C27 .
PI5 O38 C37 . .
PI5 C27 C37 N26 .
PI5 H27 C27 . .
PI5 N26 C27 C23 .
PI5 H26 N26 . .
PI5 C23 N26 C22 .
PI5 H231 C23 . .
PI5 H232 C23 . .
PI5 C22 C23 C14 .
PI5 H22 C22 . .
PI5 O24 C22 H24 .
PI5 H24 O24 . .
PI5 C14 C22 N13 .
PI5 H14 C14 . .
PI5 C15 C14 C16 .
PI5 H151 C15 . .
PI5 H152 C15 . .
PI5 C16 C15 C18 .
PI5 C18 C16 C20 .
PI5 H18 C18 . .
PI5 C20 C18 C21 .
PI5 H20 C20 . .
PI5 C21 C20 C19 .
PI5 O25 C21 H25 .
PI5 H25 O25 . .
PI5 C19 C21 C17 .
PI5 H19 C19 . .
PI5 C17 C19 H17 .
PI5 H17 C17 . .
PI5 N13 C14 C11 .
PI5 H13 N13 . .
PI5 C11 N13 C7 .
PI5 O12 C11 . .
PI5 C7 C11 N6 .
PI5 H7 C7 . .
PI5 C8 C7 C9 .
PI5 H8 C8 . .
PI5 C10 C8 H101 .
PI5 H103 C10 . .
PI5 H102 C10 . .
PI5 H101 C10 . .
PI5 C9 C8 H91 .
PI5 H93 C9 . .
PI5 H92 C9 . .
PI5 H91 C9 . .
PI5 N6 C7 C3 .
PI5 C2 N6 H21 .
PI5 H22A C2 . .
PI5 H21 C2 . .
PI5 C3 N6 C5 .
PI5 O4 C3 . .
PI5 C5 C3 C1 .
PI5 H51 C5 . .
PI5 H52 C5 . .
PI5 C1 C5 H11 .
PI5 H12 C1 . .
PI5 H11 C1 . END
PI5 C1 C2 . ADD
PI5 C16 C17 . ADD
PI5 C27 C28 . ADD
PI5 C29 C30 . 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
PI5 C1 C2 single 1.524 0.020
PI5 C1 C5 single 1.524 0.020
PI5 H11 C1 single 1.092 0.020
PI5 H12 C1 single 1.092 0.020
PI5 C2 N6 single 1.455 0.020
PI5 H21 C2 single 1.092 0.020
PI5 H22A C2 single 1.092 0.020
PI5 O4 C3 double 1.220 0.020
PI5 C5 C3 single 1.510 0.020
PI5 C3 N6 single 1.330 0.020
PI5 H51 C5 single 1.092 0.020
PI5 H52 C5 single 1.092 0.020
PI5 N6 C7 single 1.455 0.020
PI5 C8 C7 single 1.524 0.020
PI5 C7 C11 single 1.500 0.020
PI5 H7 C7 single 1.099 0.020
PI5 C9 C8 single 1.524 0.020
PI5 C10 C8 single 1.524 0.020
PI5 H8 C8 single 1.099 0.020
PI5 H91 C9 single 1.059 0.020
PI5 H92 C9 single 1.059 0.020
PI5 H93 C9 single 1.059 0.020
PI5 H101 C10 single 1.059 0.020
PI5 H102 C10 single 1.059 0.020
PI5 H103 C10 single 1.059 0.020
PI5 O12 C11 double 1.220 0.020
PI5 C11 N13 single 1.330 0.020
PI5 N13 C14 single 1.450 0.020
PI5 H13 N13 single 1.010 0.020
PI5 C15 C14 single 1.524 0.020
PI5 C14 C22 single 1.524 0.020
PI5 H14 C14 single 1.099 0.020
PI5 C16 C15 single 1.511 0.020
PI5 H151 C15 single 1.092 0.020
PI5 H152 C15 single 1.092 0.020
PI5 C16 C17 double 1.390 0.020
PI5 C18 C16 single 1.390 0.020
PI5 C17 C19 single 1.390 0.020
PI5 H17 C17 single 1.083 0.020
PI5 C20 C18 double 1.390 0.020
PI5 H18 C18 single 1.083 0.020
PI5 C19 C21 double 1.390 0.020
PI5 H19 C19 single 1.083 0.020
PI5 C21 C20 single 1.390 0.020
PI5 H20 C20 single 1.083 0.020
PI5 O25 C21 single 1.362 0.020
PI5 C22 C23 single 1.524 0.020
PI5 O24 C22 single 1.432 0.020
PI5 H22 C22 single 1.099 0.020
PI5 C23 N26 single 1.450 0.020
PI5 H231 C23 single 1.092 0.020
PI5 H232 C23 single 1.092 0.020
PI5 H24 O24 single 0.967 0.020
PI5 H25 O25 single 0.967 0.020
PI5 N26 C27 single 1.450 0.020
PI5 H26 N26 single 1.010 0.020
PI5 C27 C28 single 1.524 0.020
PI5 C27 C37 single 1.500 0.020
PI5 H27 C27 single 1.099 0.020
PI5 C28 C29 single 1.511 0.020
PI5 H281 C28 single 1.092 0.020
PI5 H282 C28 single 1.092 0.020
PI5 C29 C30 single 1.390 0.020
PI5 C29 C32 double 1.390 0.020
PI5 C30 C31 double 1.390 0.020
PI5 H30 C30 single 1.083 0.020
PI5 C31 C34 single 1.390 0.020
PI5 H31 C31 single 1.083 0.020
PI5 C32 C33 single 1.390 0.020
PI5 H32 C32 single 1.083 0.020
PI5 C33 C34 double 1.390 0.020
PI5 H33 C33 single 1.083 0.020
PI5 C34 O35 single 1.370 0.020
PI5 O35 C36 single 1.426 0.020
PI5 C36 C49 single 1.524 0.020
PI5 H361 C36 single 1.092 0.020
PI5 H362 C36 single 1.092 0.020
PI5 O38 C37 double 1.220 0.020
PI5 C37 N39 single 1.330 0.020
PI5 N39 C40 single 1.450 0.020
PI5 H39 N39 single 1.010 0.020
PI5 C40 C41 single 1.500 0.020
PI5 C43 C40 single 1.524 0.020
PI5 H40 C40 single 1.099 0.020
PI5 C41 O42 double 1.220 0.020
PI5 N47 C41 single 1.330 0.020
PI5 C44 C43 single 1.524 0.020
PI5 C45 C43 single 1.524 0.020
PI5 H43 C43 single 1.099 0.020
PI5 C46 C44 single 1.513 0.020
PI5 H441 C44 single 1.092 0.020
PI5 H442 C44 single 1.092 0.020
PI5 H451 C45 single 1.059 0.020
PI5 H452 C45 single 1.059 0.020
PI5 H453 C45 single 1.059 0.020
PI5 H461 C46 single 1.059 0.020
PI5 H462 C46 single 1.059 0.020
PI5 H463 C46 single 1.059 0.020
PI5 C48 N47 single 1.450 0.020
PI5 H47 N47 single 1.010 0.020
PI5 C49 C48 single 1.524 0.020
PI5 H481 C48 single 1.092 0.020
PI5 H482 C48 single 1.092 0.020
PI5 H491 C49 single 1.092 0.020
PI5 H492 C49 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
PI5 O42 C41 N47 123.000 3.000
PI5 O42 C41 C40 120.500 3.000
PI5 N47 C41 C40 116.500 3.000
PI5 C41 N47 H47 120.000 3.000
PI5 C41 N47 C48 121.500 3.000
PI5 H47 N47 C48 118.500 3.000
PI5 N47 C48 H481 109.470 3.000
PI5 N47 C48 H482 109.470 3.000
PI5 N47 C48 C49 112.000 3.000
PI5 H481 C48 H482 107.900 3.000
PI5 H481 C48 C49 109.470 3.000
PI5 H482 C48 C49 109.470 3.000
PI5 C48 C49 H491 109.470 3.000
PI5 C48 C49 H492 109.470 3.000
PI5 C48 C49 C36 111.000 3.000
PI5 H491 C49 H492 107.900 3.000
PI5 H491 C49 C36 109.470 3.000
PI5 H492 C49 C36 109.470 3.000
PI5 C49 C36 H361 109.470 3.000
PI5 C49 C36 H362 109.470 3.000
PI5 C49 C36 O35 109.470 3.000
PI5 H361 C36 H362 107.900 3.000
PI5 H361 C36 O35 109.470 3.000
PI5 H362 C36 O35 109.470 3.000
PI5 C36 O35 C34 120.000 3.000
PI5 O35 C34 C31 120.000 3.000
PI5 O35 C34 C33 120.000 3.000
PI5 C31 C34 C33 120.000 3.000
PI5 C34 C31 H31 120.000 3.000
PI5 C34 C31 C30 120.000 3.000
PI5 H31 C31 C30 120.000 3.000
PI5 C31 C30 H30 120.000 3.000
PI5 C31 C30 C29 120.000 3.000
PI5 H30 C30 C29 120.000 3.000
PI5 C34 C33 H33 120.000 3.000
PI5 C34 C33 C32 120.000 3.000
PI5 H33 C33 C32 120.000 3.000
PI5 C33 C32 H32 120.000 3.000
PI5 C33 C32 C29 120.000 3.000
PI5 H32 C32 C29 120.000 3.000
PI5 C32 C29 C28 120.000 3.000
PI5 C32 C29 C30 120.000 3.000
PI5 C28 C29 C30 120.000 3.000
PI5 C29 C28 H282 109.470 3.000
PI5 C29 C28 H281 109.470 3.000
PI5 C29 C28 C27 109.470 3.000
PI5 H282 C28 H281 107.900 3.000
PI5 H282 C28 C27 109.470 3.000
PI5 H281 C28 C27 109.470 3.000
PI5 C41 C40 H40 108.810 3.000
PI5 C41 C40 C43 109.470 3.000
PI5 C41 C40 N39 111.600 3.000
PI5 H40 C40 C43 108.340 3.000
PI5 H40 C40 N39 108.550 3.000
PI5 C43 C40 N39 110.000 3.000
PI5 C40 C43 H43 108.340 3.000
PI5 C40 C43 C45 111.000 3.000
PI5 C40 C43 C44 111.000 3.000
PI5 H43 C43 C45 108.340 3.000
PI5 H43 C43 C44 108.340 3.000
PI5 C45 C43 C44 111.000 3.000
PI5 C43 C45 H453 109.470 3.000
PI5 C43 C45 H452 109.470 3.000
PI5 C43 C45 H451 109.470 3.000
PI5 H453 C45 H452 109.470 3.000
PI5 H453 C45 H451 109.470 3.000
PI5 H452 C45 H451 109.470 3.000
PI5 C43 C44 H441 109.470 3.000
PI5 C43 C44 H442 109.470 3.000
PI5 C43 C44 C46 111.000 3.000
PI5 H441 C44 H442 107.900 3.000
PI5 H441 C44 C46 109.470 3.000
PI5 H442 C44 C46 109.470 3.000
PI5 C44 C46 H463 109.470 3.000
PI5 C44 C46 H462 109.470 3.000
PI5 C44 C46 H461 109.470 3.000
PI5 H463 C46 H462 109.470 3.000
PI5 H463 C46 H461 109.470 3.000
PI5 H462 C46 H461 109.470 3.000
PI5 C40 N39 H39 118.500 3.000
PI5 C40 N39 C37 121.500 3.000
PI5 H39 N39 C37 120.000 3.000
PI5 N39 C37 O38 123.000 3.000
PI5 N39 C37 C27 116.500 3.000
PI5 O38 C37 C27 120.500 3.000
PI5 C37 C27 H27 108.810 3.000
PI5 C37 C27 N26 111.600 3.000
PI5 C37 C27 C28 109.470 3.000
PI5 H27 C27 N26 108.550 3.000
PI5 H27 C27 C28 108.340 3.000
PI5 N26 C27 C28 110.000 3.000
PI5 C27 N26 H26 118.500 3.000
PI5 C27 N26 C23 120.000 3.000
PI5 H26 N26 C23 118.500 3.000
PI5 N26 C23 H231 109.470 3.000
PI5 N26 C23 H232 109.470 3.000
PI5 N26 C23 C22 110.000 3.000
PI5 H231 C23 H232 107.900 3.000
PI5 H231 C23 C22 109.470 3.000
PI5 H232 C23 C22 109.470 3.000
PI5 C23 C22 H22 108.340 3.000
PI5 C23 C22 O24 109.470 3.000
PI5 C23 C22 C14 111.000 3.000
PI5 H22 C22 O24 109.470 3.000
PI5 H22 C22 C14 108.340 3.000
PI5 O24 C22 C14 109.470 3.000
PI5 C22 O24 H24 109.470 3.000
PI5 C22 C14 H14 108.340 3.000
PI5 C22 C14 C15 111.000 3.000
PI5 C22 C14 N13 110.000 3.000
PI5 H14 C14 C15 108.340 3.000
PI5 H14 C14 N13 108.550 3.000
PI5 C15 C14 N13 110.000 3.000
PI5 C14 C15 H151 109.470 3.000
PI5 C14 C15 H152 109.470 3.000
PI5 C14 C15 C16 109.470 3.000
PI5 H151 C15 H152 107.900 3.000
PI5 H151 C15 C16 109.470 3.000
PI5 H152 C15 C16 109.470 3.000
PI5 C15 C16 C18 120.000 3.000
PI5 C15 C16 C17 120.000 3.000
PI5 C18 C16 C17 120.000 3.000
PI5 C16 C18 H18 120.000 3.000
PI5 C16 C18 C20 120.000 3.000
PI5 H18 C18 C20 120.000 3.000
PI5 C18 C20 H20 120.000 3.000
PI5 C18 C20 C21 120.000 3.000
PI5 H20 C20 C21 120.000 3.000
PI5 C20 C21 O25 120.000 3.000
PI5 C20 C21 C19 120.000 3.000
PI5 O25 C21 C19 120.000 3.000
PI5 C21 O25 H25 109.470 3.000
PI5 C21 C19 H19 120.000 3.000
PI5 C21 C19 C17 120.000 3.000
PI5 H19 C19 C17 120.000 3.000
PI5 C19 C17 H17 120.000 3.000
PI5 C19 C17 C16 120.000 3.000
PI5 H17 C17 C16 120.000 3.000
PI5 C14 N13 H13 118.500 3.000
PI5 C14 N13 C11 121.500 3.000
PI5 H13 N13 C11 120.000 3.000
PI5 N13 C11 O12 123.000 3.000
PI5 N13 C11 C7 116.500 3.000
PI5 O12 C11 C7 120.500 3.000
PI5 C11 C7 H7 108.810 3.000
PI5 C11 C7 C8 109.470 3.000
PI5 C11 C7 N6 111.600 3.000
PI5 H7 C7 C8 108.340 3.000
PI5 H7 C7 N6 109.470 3.000
PI5 C8 C7 N6 105.000 3.000
PI5 C7 C8 H8 108.340 3.000
PI5 C7 C8 C10 111.000 3.000
PI5 C7 C8 C9 111.000 3.000
PI5 H8 C8 C10 108.340 3.000
PI5 H8 C8 C9 108.340 3.000
PI5 C10 C8 C9 111.000 3.000
PI5 C8 C10 H103 109.470 3.000
PI5 C8 C10 H102 109.470 3.000
PI5 C8 C10 H101 109.470 3.000
PI5 H103 C10 H102 109.470 3.000
PI5 H103 C10 H101 109.470 3.000
PI5 H102 C10 H101 109.470 3.000
PI5 C8 C9 H93 109.470 3.000
PI5 C8 C9 H92 109.470 3.000
PI5 C8 C9 H91 109.470 3.000
PI5 H93 C9 H92 109.470 3.000
PI5 H93 C9 H91 109.470 3.000
PI5 H92 C9 H91 109.470 3.000
PI5 C7 N6 C2 112.000 3.000
PI5 C7 N6 C3 121.000 3.000
PI5 C2 N6 C3 127.000 3.000
PI5 N6 C2 H22A 109.470 3.000
PI5 N6 C2 H21 109.470 3.000
PI5 N6 C2 C1 105.000 3.000
PI5 H22A C2 H21 107.900 3.000
PI5 H22A C2 C1 109.470 3.000
PI5 H21 C2 C1 109.470 3.000
PI5 N6 C3 O4 123.000 3.000
PI5 N6 C3 C5 116.500 3.000
PI5 O4 C3 C5 120.500 3.000
PI5 C3 C5 H51 109.470 3.000
PI5 C3 C5 H52 109.470 3.000
PI5 C3 C5 C1 109.470 3.000
PI5 H51 C5 H52 107.900 3.000
PI5 H51 C5 C1 109.470 3.000
PI5 H52 C5 C1 109.470 3.000
PI5 C5 C1 H12 109.470 3.000
PI5 C5 C1 H11 109.470 3.000
PI5 C5 C1 C2 111.000 3.000
PI5 H12 C1 H11 107.900 3.000
PI5 H12 C1 C2 109.470 3.000
PI5 H11 C1 C2 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
PI5 CONST_1 O42 C41 N47 C48 0.000 0.000 0
PI5 var_1 C41 N47 C48 C49 92.062 20.000 3
PI5 var_2 N47 C48 C49 C36 -127.721 20.000 3
PI5 var_3 C48 C49 C36 O35 154.085 20.000 3
PI5 var_4 C49 C36 O35 C34 -60.608 20.000 1
PI5 var_5 C36 O35 C34 C33 112.165 20.000 1
PI5 CONST_2 O35 C34 C31 C30 180.000 0.000 0
PI5 CONST_3 C34 C31 C30 C29 0.000 0.000 0
PI5 CONST_4 O35 C34 C33 C32 180.000 0.000 0
PI5 CONST_5 C34 C33 C32 C29 0.000 0.000 0
PI5 CONST_6 C33 C32 C29 C28 180.000 0.000 0
PI5 CONST_7 C32 C29 C30 C31 0.000 0.000 0
PI5 var_6 C32 C29 C28 C27 -84.182 20.000 2
PI5 var_7 O42 C41 C40 N39 -92.887 20.000 3
PI5 var_8 C41 C40 C43 C44 -172.659 20.000 3
PI5 var_9 C40 C43 C45 H451 57.071 20.000 3
PI5 var_10 C40 C43 C44 C46 179.985 20.000 3
PI5 var_11 C43 C44 C46 H461 -179.982 20.000 3
PI5 var_12 C41 C40 N39 C37 86.354 20.000 3
PI5 CONST_8 C40 N39 C37 C27 180.000 0.000 0
PI5 var_13 N39 C37 C27 N26 6.527 20.000 3
PI5 var_14 C37 C27 C28 C29 -42.098 20.000 3
PI5 var_15 C37 C27 N26 C23 -162.109 20.000 3
PI5 var_16 C27 N26 C23 C22 179.974 20.000 3
PI5 var_17 N26 C23 C22 C14 -179.973 20.000 3
PI5 var_18 C23 C22 O24 H24 59.987 20.000 1
PI5 var_19 C23 C22 C14 N13 60.022 20.000 3
PI5 var_20 C22 C14 C15 C16 174.614 20.000 3
PI5 var_21 C14 C15 C16 C18 -83.461 20.000 2
PI5 CONST_9 C15 C16 C17 C19 180.000 0.000 0
PI5 CONST_10 C15 C16 C18 C20 180.000 0.000 0
PI5 CONST_11 C16 C18 C20 C21 0.000 0.000 0
PI5 CONST_12 C18 C20 C21 C19 0.000 0.000 0
PI5 var_22 C20 C21 O25 H25 -89.975 20.000 1
PI5 CONST_13 C20 C21 C19 C17 0.000 0.000 0
PI5 CONST_14 C21 C19 C17 C16 0.000 0.000 0
PI5 var_23 C22 C14 N13 C11 58.423 20.000 3
PI5 CONST_15 C14 N13 C11 C7 180.000 0.000 0
PI5 var_24 N13 C11 C7 N6 165.269 20.000 3
PI5 var_25 C11 C7 C8 C9 64.813 20.000 3
PI5 var_26 C7 C8 C10 H101 -64.381 20.000 3
PI5 var_27 C7 C8 C9 H91 176.417 20.000 3
PI5 var_28 C11 C7 N6 C3 64.947 20.000 3
PI5 var_29 C7 N6 C2 C1 -150.000 20.000 1
PI5 CONST_16 C7 N6 C3 C5 180.000 0.000 0
PI5 var_30 N6 C3 C5 C1 -30.000 20.000 3
PI5 var_31 C3 C5 C1 C2 30.000 20.000 3
PI5 var_32 C5 C1 C2 N6 -30.000 20.000 3
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
PI5 chir_01 C7 N6 C8 C11 negativ
PI5 chir_02 C8 C7 C9 C10 negativ
PI5 chir_03 C14 N13 C15 C22 negativ
PI5 chir_04 C22 C14 C23 O24 negativ
PI5 chir_05 C27 N26 C28 C37 negativ
PI5 chir_06 C40 N39 C41 C43 positiv
PI5 chir_07 C43 C40 C44 C45 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
PI5 plan-1 C3 0.020
PI5 plan-1 O4 0.020
PI5 plan-1 C5 0.020
PI5 plan-1 N6 0.020
PI5 plan-2 N6 0.020
PI5 plan-2 C2 0.020
PI5 plan-2 C3 0.020
PI5 plan-2 C7 0.020
PI5 plan-3 C11 0.020
PI5 plan-3 C7 0.020
PI5 plan-3 O12 0.020
PI5 plan-3 N13 0.020
PI5 plan-3 H13 0.020
PI5 plan-4 N13 0.020
PI5 plan-4 C11 0.020
PI5 plan-4 C14 0.020
PI5 plan-4 H13 0.020
PI5 plan-5 C16 0.020
PI5 plan-5 C15 0.020
PI5 plan-5 C17 0.020
PI5 plan-5 C18 0.020
PI5 plan-5 C19 0.020
PI5 plan-5 C20 0.020
PI5 plan-5 C21 0.020
PI5 plan-5 H17 0.020
PI5 plan-5 H18 0.020
PI5 plan-5 H19 0.020
PI5 plan-5 H20 0.020
PI5 plan-5 O25 0.020
PI5 plan-6 N26 0.020
PI5 plan-6 C23 0.020
PI5 plan-6 C27 0.020
PI5 plan-6 H26 0.020
PI5 plan-7 C29 0.020
PI5 plan-7 C28 0.020
PI5 plan-7 C30 0.020
PI5 plan-7 C32 0.020
PI5 plan-7 C31 0.020
PI5 plan-7 C33 0.020
PI5 plan-7 C34 0.020
PI5 plan-7 H30 0.020
PI5 plan-7 H31 0.020
PI5 plan-7 H32 0.020
PI5 plan-7 H33 0.020
PI5 plan-7 O35 0.020
PI5 plan-8 C37 0.020
PI5 plan-8 C27 0.020
PI5 plan-8 O38 0.020
PI5 plan-8 N39 0.020
PI5 plan-8 H39 0.020
PI5 plan-9 N39 0.020
PI5 plan-9 C37 0.020
PI5 plan-9 C40 0.020
PI5 plan-9 H39 0.020
PI5 plan-10 C41 0.020
PI5 plan-10 C40 0.020
PI5 plan-10 O42 0.020
PI5 plan-10 N47 0.020
PI5 plan-10 H47 0.020
PI5 plan-11 N47 0.020
PI5 plan-11 C41 0.020
PI5 plan-11 C48 0.020
PI5 plan-11 H47 0.020
# ------------------------------------------------------
|
