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
702
703
704
705
706
707
708
|
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
SPF SPF 'SINAPOYL COENZYME A ' non-polymer 103 63 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPF
#
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
SPF O10 O O 0.000 0.000 0.000 0.000
SPF C9 C C 0.000 0.000 0.000 0.000
SPF C8 C C1 0.000 0.000 0.000 0.000
SPF H8 H H 0.000 0.000 0.000 0.000
SPF C7 C C1 0.000 0.000 0.000 0.000
SPF H7 H H 0.000 0.000 0.000 0.000
SPF C4 C CR6 0.000 0.000 0.000 0.000
SPF C3 C CR16 0.000 0.000 0.000 0.000
SPF H4 H H 0.000 0.000 0.000 0.000
SPF C2 C CR6 0.000 0.000 0.000 0.000
SPF O11 O O2 0.000 0.000 0.000 0.000
SPF C11 C CH3 0.000 0.000 0.000 0.000
SPF H113 H H 0.000 0.000 0.000 0.000
SPF H112 H H 0.000 0.000 0.000 0.000
SPF H111 H H 0.000 0.000 0.000 0.000
SPF C5 C CR16 0.000 0.000 0.000 0.000
SPF H5 H H 0.000 0.000 0.000 0.000
SPF C6 C CR6 0.000 0.000 0.000 0.000
SPF O13 O O2 0.000 0.000 0.000 0.000
SPF C13 C CH3 0.000 0.000 0.000 0.000
SPF H133 H H 0.000 0.000 0.000 0.000
SPF H132 H H 0.000 0.000 0.000 0.000
SPF H131 H H 0.000 0.000 0.000 0.000
SPF C1 C CR6 0.000 0.000 0.000 0.000
SPF O12 O OH1 0.000 0.000 0.000 0.000
SPF H6 H H 0.000 0.000 0.000 0.000
SPF S1P S S2 0.000 0.000 0.000 0.000
SPF C2P C CH2 0.000 0.000 0.000 0.000
SPF H21 H H 0.000 0.000 0.000 0.000
SPF H22 H H 0.000 0.000 0.000 0.000
SPF C3P C CH2 0.000 0.000 0.000 0.000
SPF H31 H H 0.000 0.000 0.000 0.000
SPF H32 H H 0.000 0.000 0.000 0.000
SPF N4P N NH1 0.000 0.000 0.000 0.000
SPF HN4 H H 0.000 0.000 0.000 0.000
SPF C5P C C 0.000 0.000 0.000 0.000
SPF O5P O O 0.000 0.000 0.000 0.000
SPF C6P C CH2 0.000 0.000 0.000 0.000
SPF H61 H H 0.000 0.000 0.000 0.000
SPF H62 H H 0.000 0.000 0.000 0.000
SPF C7P C CH2 0.000 0.000 0.000 0.000
SPF H71 H H 0.000 0.000 0.000 0.000
SPF H72 H H 0.000 0.000 0.000 0.000
SPF N8P N NH1 0.000 0.000 0.000 0.000
SPF HN8 H H 0.000 0.000 0.000 0.000
SPF C9P C C 0.000 0.000 0.000 0.000
SPF O9P O O 0.000 0.000 0.000 0.000
SPF CAP C CT 0.000 0.000 0.000 0.000
SPF OAP O OH1 0.000 0.000 0.000 0.000
SPF H10 H H 0.000 0.000 0.000 0.000
SPF CBP C CT 0.000 0.000 0.000 0.000
SPF CEP C CH3 0.000 0.000 0.000 0.000
SPF H143 H H 0.000 0.000 0.000 0.000
SPF H142 H H 0.000 0.000 0.000 0.000
SPF H141 H H 0.000 0.000 0.000 0.000
SPF CDP C CH3 0.000 0.000 0.000 0.000
SPF H13 H H 0.000 0.000 0.000 0.000
SPF H12X H H 0.000 0.000 0.000 0.000
SPF H11 H H 0.000 0.000 0.000 0.000
SPF CCP C CH1 0.000 0.000 0.000 0.000
SPF H12 H H 0.000 0.000 0.000 0.000
SPF O6A O O2 0.000 0.000 0.000 0.000
SPF P2A P P 0.000 0.000 0.000 0.000
SPF O4A O OP -0.500 0.000 0.000 0.000
SPF O5A O OP -0.500 0.000 0.000 0.000
SPF O3A O O2 0.000 0.000 0.000 0.000
SPF P1A P P 0.000 0.000 0.000 0.000
SPF O1A O OP -0.500 0.000 0.000 0.000
SPF O2A O OP -0.500 0.000 0.000 0.000
SPF O5B O O2 0.000 0.000 0.000 0.000
SPF C5B C CH2 0.000 0.000 0.000 0.000
SPF "H5'1" H H 0.000 0.000 0.000 0.000
SPF "H5'2" H H 0.000 0.000 0.000 0.000
SPF C4B C CH1 0.000 0.000 0.000 0.000
SPF "H4'" H H 0.000 0.000 0.000 0.000
SPF C3B C CH1 0.000 0.000 0.000 0.000
SPF "H3'" H H 0.000 0.000 0.000 0.000
SPF O3B O O2 0.000 0.000 0.000 0.000
SPF P3B P P 0.000 0.000 0.000 0.000
SPF O9A O OP -0.666 0.000 0.000 0.000
SPF O8A O OP -0.666 0.000 0.000 0.000
SPF O7A O OP -0.666 0.000 0.000 0.000
SPF C2B C CH1 0.000 0.000 0.000 0.000
SPF "H2'" H H 0.000 0.000 0.000 0.000
SPF O2B O OH1 0.000 0.000 0.000 0.000
SPF H1 H H 0.000 0.000 0.000 0.000
SPF O4B O O2 0.000 0.000 0.000 0.000
SPF C1B C CH1 0.000 0.000 0.000 0.000
SPF "H1'" H H 0.000 0.000 0.000 0.000
SPF N9A N NR5 0.000 0.000 0.000 0.000
SPF C4A C CR56 0.000 0.000 0.000 0.000
SPF N3A N NRD6 0.000 0.000 0.000 0.000
SPF C2A C CR16 0.000 0.000 0.000 0.000
SPF H3 H H 0.000 0.000 0.000 0.000
SPF C8A C CR15 0.000 0.000 0.000 0.000
SPF H2 H H 0.000 0.000 0.000 0.000
SPF N7A N NRD5 0.000 0.000 0.000 0.000
SPF C5A C CR56 0.000 0.000 0.000 0.000
SPF C6A C CR6 0.000 0.000 0.000 0.000
SPF N1A N NRD6 0.000 0.000 0.000 0.000
SPF N6A N NH2 0.000 0.000 0.000 0.000
SPF HN62 H H 0.000 0.000 0.000 0.000
SPF HN61 H H 0.000 0.000 0.000 0.000
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
SPF O10 n/a C9 START
SPF C9 O10 S1P .
SPF C8 C9 C7 .
SPF H8 C8 . .
SPF C7 C8 C4 .
SPF H7 C7 . .
SPF C4 C7 C5 .
SPF C3 C4 C2 .
SPF H4 C3 . .
SPF C2 C3 O11 .
SPF O11 C2 C11 .
SPF C11 O11 H111 .
SPF H113 C11 . .
SPF H112 C11 . .
SPF H111 C11 . .
SPF C5 C4 C6 .
SPF H5 C5 . .
SPF C6 C5 C1 .
SPF O13 C6 C13 .
SPF C13 O13 H131 .
SPF H133 C13 . .
SPF H132 C13 . .
SPF H131 C13 . .
SPF C1 C6 O12 .
SPF O12 C1 H6 .
SPF H6 O12 . .
SPF S1P C9 C2P .
SPF C2P S1P C3P .
SPF H21 C2P . .
SPF H22 C2P . .
SPF C3P C2P N4P .
SPF H31 C3P . .
SPF H32 C3P . .
SPF N4P C3P C5P .
SPF HN4 N4P . .
SPF C5P N4P C6P .
SPF O5P C5P . .
SPF C6P C5P C7P .
SPF H61 C6P . .
SPF H62 C6P . .
SPF C7P C6P N8P .
SPF H71 C7P . .
SPF H72 C7P . .
SPF N8P C7P C9P .
SPF HN8 N8P . .
SPF C9P N8P CAP .
SPF O9P C9P . .
SPF CAP C9P CCP .
SPF OAP CAP H10 .
SPF H10 OAP . .
SPF CBP CAP CDP .
SPF CEP CBP H141 .
SPF H143 CEP . .
SPF H142 CEP . .
SPF H141 CEP . .
SPF CDP CBP H11 .
SPF H13 CDP . .
SPF H12X CDP . .
SPF H11 CDP . .
SPF CCP CAP O6A .
SPF H12 CCP . .
SPF O6A CCP P2A .
SPF P2A O6A O3A .
SPF O4A P2A . .
SPF O5A P2A . .
SPF O3A P2A P1A .
SPF P1A O3A O5B .
SPF O1A P1A . .
SPF O2A P1A . .
SPF O5B P1A C5B .
SPF C5B O5B C4B .
SPF "H5'1" C5B . .
SPF "H5'2" C5B . .
SPF C4B C5B O4B .
SPF "H4'" C4B . .
SPF C3B C4B C2B .
SPF "H3'" C3B . .
SPF O3B C3B P3B .
SPF P3B O3B O7A .
SPF O9A P3B . .
SPF O8A P3B . .
SPF O7A P3B . .
SPF C2B C3B O2B .
SPF "H2'" C2B . .
SPF O2B C2B H1 .
SPF H1 O2B . .
SPF O4B C4B C1B .
SPF C1B O4B N9A .
SPF "H1'" C1B . .
SPF N9A C1B C8A .
SPF C4A N9A N3A .
SPF N3A C4A C2A .
SPF C2A N3A H3 .
SPF H3 C2A . .
SPF C8A N9A N7A .
SPF H2 C8A . .
SPF N7A C8A C5A .
SPF C5A N7A C6A .
SPF C6A C5A N6A .
SPF N1A C6A . .
SPF N6A C6A HN61 .
SPF HN62 N6A . .
SPF HN61 N6A . END
SPF N1A C2A . ADD
SPF C4A C5A . ADD
SPF C1B C2B . ADD
SPF CBP CCP . ADD
SPF C1 C2 . 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
SPF N1A C2A double 1.337 0.020
SPF N1A C6A single 1.350 0.020
SPF C2A N3A single 1.337 0.020
SPF H3 C2A single 1.083 0.020
SPF N3A C4A double 1.355 0.020
SPF C4A C5A single 1.490 0.020
SPF C4A N9A single 1.337 0.020
SPF C6A C5A double 1.490 0.020
SPF C5A N7A single 1.350 0.020
SPF N6A C6A single 1.355 0.020
SPF HN61 N6A single 1.010 0.020
SPF HN62 N6A single 1.010 0.020
SPF N7A C8A double 1.350 0.020
SPF C8A N9A single 1.337 0.020
SPF H2 C8A single 1.083 0.020
SPF N9A C1B single 1.485 0.020
SPF C1B C2B single 1.524 0.020
SPF C1B O4B single 1.426 0.020
SPF "H1'" C1B single 1.099 0.020
SPF O2B C2B single 1.432 0.020
SPF C2B C3B single 1.524 0.020
SPF "H2'" C2B single 1.099 0.020
SPF H1 O2B single 0.967 0.020
SPF O3B C3B single 1.426 0.020
SPF C3B C4B single 1.524 0.020
SPF "H3'" C3B single 1.099 0.020
SPF P3B O3B single 1.610 0.020
SPF O7A P3B deloc 1.510 0.020
SPF O8A P3B deloc 1.510 0.020
SPF O9A P3B deloc 1.510 0.020
SPF O4B C4B single 1.426 0.020
SPF C4B C5B single 1.524 0.020
SPF "H4'" C4B single 1.099 0.020
SPF C5B O5B single 1.426 0.020
SPF "H5'1" C5B single 1.092 0.020
SPF "H5'2" C5B single 1.092 0.020
SPF O5B P1A single 1.610 0.020
SPF O1A P1A deloc 1.510 0.020
SPF O2A P1A deloc 1.510 0.020
SPF P1A O3A single 1.610 0.020
SPF O3A P2A single 1.610 0.020
SPF O4A P2A deloc 1.510 0.020
SPF O5A P2A deloc 1.510 0.020
SPF P2A O6A single 1.610 0.020
SPF O6A CCP single 1.426 0.020
SPF CBP CCP single 1.524 0.020
SPF CDP CBP single 1.524 0.020
SPF CEP CBP single 1.524 0.020
SPF CBP CAP single 1.524 0.020
SPF CCP CAP single 1.524 0.020
SPF H12 CCP single 1.099 0.020
SPF H11 CDP single 1.059 0.020
SPF H12X CDP single 1.059 0.020
SPF H13 CDP single 1.059 0.020
SPF H141 CEP single 1.059 0.020
SPF H142 CEP single 1.059 0.020
SPF H143 CEP single 1.059 0.020
SPF OAP CAP single 1.432 0.020
SPF CAP C9P single 1.507 0.020
SPF H10 OAP single 0.967 0.020
SPF O9P C9P double 1.220 0.020
SPF C9P N8P single 1.330 0.020
SPF N8P C7P single 1.450 0.020
SPF HN8 N8P single 1.010 0.020
SPF C7P C6P single 1.524 0.020
SPF H71 C7P single 1.092 0.020
SPF H72 C7P single 1.092 0.020
SPF C6P C5P single 1.510 0.020
SPF H61 C6P single 1.092 0.020
SPF H62 C6P single 1.092 0.020
SPF O5P C5P double 1.220 0.020
SPF C5P N4P single 1.330 0.020
SPF N4P C3P single 1.450 0.020
SPF HN4 N4P single 1.010 0.020
SPF C3P C2P single 1.524 0.020
SPF H31 C3P single 1.092 0.020
SPF H32 C3P single 1.092 0.020
SPF C2P S1P single 1.762 0.020
SPF H21 C2P single 1.092 0.020
SPF H22 C2P single 1.092 0.020
SPF S1P C9 single 1.665 0.020
SPF C1 C2 double 1.487 0.020
SPF C1 C6 single 1.487 0.020
SPF O12 C1 single 1.362 0.020
SPF C2 C3 single 1.390 0.020
SPF O11 C2 single 1.370 0.020
SPF C3 C4 double 1.390 0.020
SPF H4 C3 single 1.083 0.020
SPF C5 C4 single 1.390 0.020
SPF C4 C7 single 1.480 0.020
SPF C6 C5 double 1.390 0.020
SPF H5 C5 single 1.083 0.020
SPF O13 C6 single 1.370 0.020
SPF C7 C8 double 1.330 0.020
SPF H7 C7 single 1.077 0.020
SPF C8 C9 single 1.475 0.020
SPF H8 C8 single 1.077 0.020
SPF C9 O10 double 1.220 0.020
SPF C11 O11 single 1.426 0.020
SPF H111 C11 single 1.059 0.020
SPF H112 C11 single 1.059 0.020
SPF H113 C11 single 1.059 0.020
SPF H6 O12 single 0.967 0.020
SPF C13 O13 single 1.426 0.020
SPF H131 C13 single 1.059 0.020
SPF H132 C13 single 1.059 0.020
SPF H133 C13 single 1.059 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
SPF O10 C9 C8 120.500 3.000
SPF O10 C9 S1P 120.000 3.000
SPF C8 C9 S1P 120.000 3.000
SPF C9 C8 H8 120.000 3.000
SPF C9 C8 C7 120.000 3.000
SPF H8 C8 C7 120.000 3.000
SPF C8 C7 H7 120.000 3.000
SPF C8 C7 C4 120.000 3.000
SPF H7 C7 C4 120.000 3.000
SPF C7 C4 C3 120.000 3.000
SPF C7 C4 C5 120.000 3.000
SPF C3 C4 C5 120.000 3.000
SPF C4 C3 H4 120.000 3.000
SPF C4 C3 C2 120.000 3.000
SPF H4 C3 C2 120.000 3.000
SPF C3 C2 O11 120.000 3.000
SPF C3 C2 C1 120.000 3.000
SPF O11 C2 C1 120.000 3.000
SPF C2 O11 C11 120.000 3.000
SPF O11 C11 H113 109.470 3.000
SPF O11 C11 H112 109.470 3.000
SPF O11 C11 H111 109.470 3.000
SPF H113 C11 H112 109.470 3.000
SPF H113 C11 H111 109.470 3.000
SPF H112 C11 H111 109.470 3.000
SPF C4 C5 H5 120.000 3.000
SPF C4 C5 C6 120.000 3.000
SPF H5 C5 C6 120.000 3.000
SPF C5 C6 O13 120.000 3.000
SPF C5 C6 C1 120.000 3.000
SPF O13 C6 C1 120.000 3.000
SPF C6 O13 C13 120.000 3.000
SPF O13 C13 H133 109.470 3.000
SPF O13 C13 H132 109.470 3.000
SPF O13 C13 H131 109.470 3.000
SPF H133 C13 H132 109.470 3.000
SPF H133 C13 H131 109.470 3.000
SPF H132 C13 H131 109.470 3.000
SPF C6 C1 O12 120.000 3.000
SPF C6 C1 C2 120.000 3.000
SPF O12 C1 C2 120.000 3.000
SPF C1 O12 H6 109.470 3.000
SPF C9 S1P C2P 90.000 3.000
SPF S1P C2P H21 109.500 3.000
SPF S1P C2P H22 109.500 3.000
SPF S1P C2P C3P 109.500 3.000
SPF H21 C2P H22 107.900 3.000
SPF H21 C2P C3P 109.470 3.000
SPF H22 C2P C3P 109.470 3.000
SPF C2P C3P H31 109.470 3.000
SPF C2P C3P H32 109.470 3.000
SPF C2P C3P N4P 112.000 3.000
SPF H31 C3P H32 107.900 3.000
SPF H31 C3P N4P 109.470 3.000
SPF H32 C3P N4P 109.470 3.000
SPF C3P N4P HN4 118.500 3.000
SPF C3P N4P C5P 121.500 3.000
SPF HN4 N4P C5P 120.000 3.000
SPF N4P C5P O5P 123.000 3.000
SPF N4P C5P C6P 116.500 3.000
SPF O5P C5P C6P 120.500 3.000
SPF C5P C6P H61 109.470 3.000
SPF C5P C6P H62 109.470 3.000
SPF C5P C6P C7P 109.470 3.000
SPF H61 C6P H62 107.900 3.000
SPF H61 C6P C7P 109.470 3.000
SPF H62 C6P C7P 109.470 3.000
SPF C6P C7P H71 109.470 3.000
SPF C6P C7P H72 109.470 3.000
SPF C6P C7P N8P 112.000 3.000
SPF H71 C7P H72 107.900 3.000
SPF H71 C7P N8P 109.470 3.000
SPF H72 C7P N8P 109.470 3.000
SPF C7P N8P HN8 118.500 3.000
SPF C7P N8P C9P 121.500 3.000
SPF HN8 N8P C9P 120.000 3.000
SPF N8P C9P O9P 123.000 3.000
SPF N8P C9P CAP 116.500 3.000
SPF O9P C9P CAP 120.500 3.000
SPF C9P CAP OAP 109.470 3.000
SPF C9P CAP CBP 111.000 3.000
SPF C9P CAP CCP 109.470 3.000
SPF OAP CAP CBP 109.470 3.000
SPF OAP CAP CCP 109.470 3.000
SPF CBP CAP CCP 60.000 3.000
SPF CAP OAP H10 109.470 3.000
SPF CAP CBP CEP 111.000 3.000
SPF CAP CBP CDP 111.000 3.000
SPF CAP CBP CCP 60.000 3.000
SPF CEP CBP CDP 111.000 3.000
SPF CEP CBP CCP 111.000 3.000
SPF CDP CBP CCP 111.000 3.000
SPF CBP CEP H143 109.470 3.000
SPF CBP CEP H142 109.470 3.000
SPF CBP CEP H141 109.470 3.000
SPF H143 CEP H142 109.470 3.000
SPF H143 CEP H141 109.470 3.000
SPF H142 CEP H141 109.470 3.000
SPF CBP CDP H13 109.470 3.000
SPF CBP CDP H12X 109.470 3.000
SPF CBP CDP H11 109.470 3.000
SPF H13 CDP H12X 109.470 3.000
SPF H13 CDP H11 109.470 3.000
SPF H12X CDP H11 109.470 3.000
SPF CAP CCP H12 108.340 3.000
SPF CAP CCP O6A 109.470 3.000
SPF CAP CCP CBP 60.000 3.000
SPF H12 CCP O6A 109.470 3.000
SPF H12 CCP CBP 108.340 3.000
SPF O6A CCP CBP 109.470 3.000
SPF CCP O6A P2A 120.500 3.000
SPF O6A P2A O4A 108.200 3.000
SPF O6A P2A O5A 108.200 3.000
SPF O6A P2A O3A 102.600 3.000
SPF O4A P2A O5A 119.900 3.000
SPF O4A P2A O3A 108.200 3.000
SPF O5A P2A O3A 108.200 3.000
SPF P2A O3A P1A 120.500 3.000
SPF O3A P1A O1A 108.200 3.000
SPF O3A P1A O2A 108.200 3.000
SPF O3A P1A O5B 102.600 3.000
SPF O1A P1A O2A 119.900 3.000
SPF O1A P1A O5B 108.200 3.000
SPF O2A P1A O5B 108.200 3.000
SPF P1A O5B C5B 120.500 3.000
SPF O5B C5B "H5'1" 109.470 3.000
SPF O5B C5B "H5'2" 109.470 3.000
SPF O5B C5B C4B 109.470 3.000
SPF "H5'1" C5B "H5'2" 107.900 3.000
SPF "H5'1" C5B C4B 109.470 3.000
SPF "H5'2" C5B C4B 109.470 3.000
SPF C5B C4B "H4'" 108.340 3.000
SPF C5B C4B C3B 111.000 3.000
SPF C5B C4B O4B 109.470 3.000
SPF "H4'" C4B C3B 108.340 3.000
SPF "H4'" C4B O4B 109.470 3.000
SPF C3B C4B O4B 109.470 3.000
SPF C4B C3B "H3'" 108.340 3.000
SPF C4B C3B O3B 109.470 3.000
SPF C4B C3B C2B 111.000 3.000
SPF "H3'" C3B O3B 109.470 3.000
SPF "H3'" C3B C2B 108.340 3.000
SPF O3B C3B C2B 109.470 3.000
SPF C3B O3B P3B 120.500 3.000
SPF O3B P3B O9A 108.200 3.000
SPF O3B P3B O8A 108.200 3.000
SPF O3B P3B O7A 108.200 3.000
SPF O9A P3B O8A 119.900 3.000
SPF O9A P3B O7A 119.900 3.000
SPF O8A P3B O7A 119.900 3.000
SPF C3B C2B "H2'" 108.340 3.000
SPF C3B C2B O2B 109.470 3.000
SPF C3B C2B C1B 111.000 3.000
SPF "H2'" C2B O2B 109.470 3.000
SPF "H2'" C2B C1B 108.340 3.000
SPF O2B C2B C1B 109.470 3.000
SPF C2B O2B H1 109.470 3.000
SPF C4B O4B C1B 111.800 3.000
SPF O4B C1B "H1'" 109.470 3.000
SPF O4B C1B N9A 109.470 3.000
SPF O4B C1B C2B 109.470 3.000
SPF "H1'" C1B N9A 109.470 3.000
SPF "H1'" C1B C2B 108.340 3.000
SPF N9A C1B C2B 109.470 3.000
SPF C1B N9A C4A 126.000 3.000
SPF C1B N9A C8A 126.000 3.000
SPF C4A N9A C8A 108.000 3.000
SPF N9A C4A N3A 132.000 3.000
SPF N9A C4A C5A 108.000 3.000
SPF N3A C4A C5A 120.000 3.000
SPF C4A N3A C2A 120.000 3.000
SPF N3A C2A H3 120.000 3.000
SPF N3A C2A N1A 120.000 3.000
SPF H3 C2A N1A 120.000 3.000
SPF N9A C8A H2 126.000 3.000
SPF N9A C8A N7A 108.000 3.000
SPF H2 C8A N7A 126.000 3.000
SPF C8A N7A C5A 108.000 3.000
SPF N7A C5A C6A 132.000 3.000
SPF N7A C5A C4A 108.000 3.000
SPF C6A C5A C4A 120.000 3.000
SPF C5A C6A N1A 120.000 3.000
SPF C5A C6A N6A 120.000 3.000
SPF N1A C6A N6A 120.000 3.000
SPF C6A N1A C2A 120.000 3.000
SPF C6A N6A HN62 120.000 3.000
SPF C6A N6A HN61 120.000 3.000
SPF HN62 N6A HN61 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
SPF var_1 O10 C9 C8 C7 0.000 20.000 1
SPF CONST_1 C9 C8 C7 C4 0.000 0.000 0
SPF var_2 C8 C7 C4 C5 0.000 20.000 1
SPF CONST_2 C7 C4 C3 C2 0.000 0.000 0
SPF CONST_3 C4 C3 C2 O11 0.000 0.000 0
SPF var_3 C3 C2 O11 C11 0.000 20.000 1
SPF var_4 C2 O11 C11 H111 0.000 20.000 1
SPF CONST_4 C7 C4 C5 C6 0.000 0.000 0
SPF CONST_5 C4 C5 C6 C1 0.000 0.000 0
SPF var_5 C5 C6 O13 C13 0.000 20.000 1
SPF var_6 C6 O13 C13 H131 0.000 20.000 1
SPF CONST_6 C5 C6 C1 O12 0.000 0.000 0
SPF CONST_7 C6 C1 C2 C3 0.000 0.000 0
SPF var_7 C6 C1 O12 H6 0.000 20.000 1
SPF var_8 O10 C9 S1P C2P 0.000 20.000 1
SPF var_9 C9 S1P C2P C3P 0.000 20.000 1
SPF var_10 S1P C2P C3P N4P 0.000 20.000 3
SPF var_11 C2P C3P N4P C5P 0.000 20.000 3
SPF CONST_8 C3P N4P C5P C6P 0.000 0.000 0
SPF var_12 N4P C5P C6P C7P 0.000 20.000 3
SPF var_13 C5P C6P C7P N8P 0.000 20.000 3
SPF var_14 C6P C7P N8P C9P 0.000 20.000 3
SPF CONST_9 C7P N8P C9P CAP 0.000 0.000 0
SPF var_15 N8P C9P CAP CCP 0.000 20.000 1
SPF var_16 C9P CAP OAP H10 0.000 20.000 1
SPF var_17 C9P CAP CBP CDP 0.000 20.000 1
SPF var_18 CAP CBP CEP H141 0.000 20.000 1
SPF var_19 CAP CBP CDP H11 0.000 20.000 1
SPF var_20 C9P CAP CCP O6A 0.000 20.000 1
SPF var_21 CAP CCP O6A P2A 0.000 20.000 1
SPF var_22 CCP O6A P2A O3A 0.000 20.000 1
SPF var_23 O6A P2A O3A P1A 0.000 20.000 1
SPF var_24 P2A O3A P1A O5B 0.000 20.000 1
SPF var_25 O3A P1A O5B C5B 0.000 20.000 1
SPF var_26 P1A O5B C5B C4B 0.000 20.000 1
SPF var_27 O5B C5B C4B O4B 0.000 20.000 3
SPF var_28 C5B C4B C3B C2B 0.000 20.000 3
SPF var_29 C4B C3B O3B P3B 0.000 20.000 1
SPF var_30 C3B O3B P3B O7A 0.000 20.000 1
SPF var_31 C4B C3B C2B O2B 0.000 20.000 3
SPF var_32 C3B C2B O2B H1 0.000 20.000 1
SPF var_33 C5B C4B O4B C1B 0.000 20.000 1
SPF var_34 C4B O4B C1B N9A 0.000 20.000 1
SPF var_35 O4B C1B C2B C3B 0.000 20.000 3
SPF var_36 O4B C1B N9A C8A 0.000 20.000 1
SPF CONST_10 C1B N9A C4A N3A 0.000 0.000 0
SPF CONST_11 N9A C4A C5A N7A 0.000 0.000 0
SPF CONST_12 N9A C4A N3A C2A 0.000 0.000 0
SPF CONST_13 C4A N3A C2A N1A 0.000 0.000 0
SPF CONST_14 C1B N9A C8A N7A 0.000 0.000 0
SPF CONST_15 N9A C8A N7A C5A 0.000 0.000 0
SPF CONST_16 C8A N7A C5A C6A 0.000 0.000 0
SPF CONST_17 N7A C5A C6A N6A 0.000 0.000 0
SPF CONST_18 C5A C6A N1A C2A 0.000 0.000 0
SPF CONST_19 C6A N1A C2A N3A 0.000 0.000 0
SPF CONST_20 C5A C6A N6A HN61 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
SPF chir_01 C1B N9A C2B O4B positiv
SPF chir_02 C2B C1B O2B C3B positiv
SPF chir_03 C3B C2B O3B C4B positiv
SPF chir_04 C4B C3B O4B C5B positiv
SPF chir_05 CBP CCP CDP CEP positiv
SPF chir_06 CCP O6A CBP CAP positiv
SPF chir_07 CAP CBP CCP OAP 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
SPF plan-1 N1A 0.020
SPF plan-1 C2A 0.020
SPF plan-1 C6A 0.020
SPF plan-1 N3A 0.020
SPF plan-1 H3 0.020
SPF plan-1 C4A 0.020
SPF plan-1 C5A 0.020
SPF plan-1 N9A 0.020
SPF plan-1 N7A 0.020
SPF plan-1 C8A 0.020
SPF plan-1 N6A 0.020
SPF plan-1 H2 0.020
SPF plan-1 C1B 0.020
SPF plan-1 HN62 0.020
SPF plan-1 HN61 0.020
SPF plan-2 N6A 0.020
SPF plan-2 C6A 0.020
SPF plan-2 HN61 0.020
SPF plan-2 HN62 0.020
SPF plan-3 C9P 0.020
SPF plan-3 CAP 0.020
SPF plan-3 O9P 0.020
SPF plan-3 N8P 0.020
SPF plan-3 HN8 0.020
SPF plan-4 N8P 0.020
SPF plan-4 C9P 0.020
SPF plan-4 C7P 0.020
SPF plan-4 HN8 0.020
SPF plan-5 C5P 0.020
SPF plan-5 C6P 0.020
SPF plan-5 O5P 0.020
SPF plan-5 N4P 0.020
SPF plan-5 HN4 0.020
SPF plan-6 N4P 0.020
SPF plan-6 C5P 0.020
SPF plan-6 C3P 0.020
SPF plan-6 HN4 0.020
SPF plan-7 C1 0.020
SPF plan-7 C2 0.020
SPF plan-7 C6 0.020
SPF plan-7 O12 0.020
SPF plan-7 C3 0.020
SPF plan-7 C4 0.020
SPF plan-7 C5 0.020
SPF plan-7 O11 0.020
SPF plan-7 H4 0.020
SPF plan-7 C7 0.020
SPF plan-7 H5 0.020
SPF plan-7 O13 0.020
SPF plan-7 H7 0.020
SPF plan-8 C7 0.020
SPF plan-8 C4 0.020
SPF plan-8 C8 0.020
SPF plan-8 H7 0.020
SPF plan-8 C9 0.020
SPF plan-8 H8 0.020
SPF plan-9 C9 0.020
SPF plan-9 S1P 0.020
SPF plan-9 C8 0.020
SPF plan-9 O10 0.020
SPF plan-9 H8 0.020
# ------------------------------------------------------
|
