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
709
710
711
712
713
714
715
716
717
718
719
720
721
|
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
C8F C8F '8-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[' non-polymer 115 49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C8F
#
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
C8F O25 O O 0.000 0.000 0.000 0.000
C8F C25 C C 0.000 -1.100 -0.381 0.339
C8F C26 C CH2 0.000 -1.800 0.276 1.500
C8F H26 H H 0.000 -1.997 -0.469 2.275
C8F H26A H H 0.000 -2.746 0.702 1.159
C8F C27 C CH2 0.000 -0.914 1.386 2.069
C8F H27 H H 0.000 -0.718 2.128 1.293
C8F H27A H H 0.000 0.032 0.957 2.409
C8F C28 C CH2 0.000 -1.625 2.053 3.248
C8F H28 H H 0.000 -1.821 1.309 4.022
C8F H28A H H 0.000 -2.570 2.480 2.907
C8F C29 C CH2 0.000 -0.738 3.162 3.817
C8F H29 H H 0.000 -0.541 3.905 3.041
C8F H29A H H 0.000 0.208 2.733 4.156
C8F C30 C CH2 0.000 -1.448 3.829 4.996
C8F H30 H H 0.000 -1.644 3.085 5.771
C8F H30A H H 0.000 -2.394 4.256 4.656
C8F C31 C CH2 0.000 -0.562 4.938 5.565
C8F H31 H H 0.000 -0.365 5.681 4.788
C8F H31A H H 0.000 0.384 4.510 5.904
C8F C32 C CH2 0.000 -1.272 5.607 6.743
C8F H32 H H 0.000 -1.469 4.863 7.518
C8F H32A H H 0.000 -2.218 6.034 6.403
C8F CI C CR6 0.000 -0.399 6.699 7.304
C8F CJ1 C CR16 0.000 -0.502 7.986 6.811
C8F HJ1 H H 0.000 -1.210 8.209 6.023
C8F CK1 C CR16 0.000 0.299 8.990 7.325
C8F HK1 H H 0.000 0.218 9.998 6.938
C8F CJ2 C CR16 0.000 0.509 6.412 8.306
C8F HJ2 H H 0.000 0.591 5.402 8.688
C8F CK2 C CR16 0.000 1.310 7.413 8.822
C8F HK2 H H 0.000 2.021 7.187 9.607
C8F CL C CR6 0.000 1.204 8.704 8.333
C8F F F F 0.000 1.987 9.683 8.836
C8F N N NH1 0.000 -1.696 -1.393 -0.323
C8F HN H H 0.000 -2.613 -1.709 -0.042
C8F C17 C CH1 0.000 -1.015 -2.032 -1.451
C8F H17 H H 0.000 -0.434 -1.279 -2.001
C8F C18 C CH2 0.000 -0.076 -3.121 -0.930
C8F H18 H H 0.000 0.615 -2.689 -0.203
C8F H18A H H 0.000 0.491 -3.542 -1.763
C8F O18 O O2 0.000 -0.844 -4.152 -0.305
C8F C19 C CH1 0.000 -0.058 -5.225 0.219
C8F H19 H H 0.000 0.643 -5.577 -0.550
C8F O19 O O2 0.000 0.675 -4.766 1.358
C8F C23 C CH1 0.000 -0.144 -4.260 2.414
C8F H23 H H 0.000 -0.749 -3.422 2.040
C8F C24 C CH2 0.000 0.745 -3.775 3.561
C8F H24 H H 0.000 1.408 -4.584 3.874
C8F H24A H H 0.000 0.119 -3.473 4.403
C8F O24 O OH1 0.000 1.524 -2.661 3.121
C8F HO24 H H 0.000 2.086 -2.355 3.846
C8F C22 C CH1 0.000 -1.067 -5.372 2.919
C8F H22 H H 0.000 -1.728 -4.974 3.701
C8F O22 O OH1 0.000 -0.282 -6.439 3.455
C8F HO22 H H 0.000 -0.866 -7.142 3.769
C8F C21 C CH1 0.000 -1.911 -5.894 1.752
C8F H21 H H 0.000 -2.553 -5.086 1.373
C8F O21 O OH1 0.000 -2.723 -6.981 2.198
C8F HO21 H H 0.000 -3.249 -7.313 1.459
C8F C20 C CH1 0.000 -0.978 -6.375 0.637
C8F H20 H H 0.000 -0.373 -7.217 1.001
C8F O20 O OH1 0.000 -1.755 -6.796 -0.486
C8F HO20 H H 0.000 -1.165 -7.096 -1.191
C8F C16 C CH1 0.000 -2.054 -2.657 -2.386
C8F H16 H H 0.000 -2.700 -3.337 -1.813
C8F O16 O OH1 0.000 -1.387 -3.389 -3.416
C8F HO16 H H 0.000 -0.761 -2.808 -3.869
C8F C15 C CH1 0.000 -2.906 -1.553 -3.014
C8F H15 H H 0.000 -2.260 -0.873 -3.587
C8F O15 O OH1 0.000 -3.572 -0.821 -1.983
C8F HO15 H H 0.000 -4.140 -1.419 -1.479
C8F C14 C CH2 0.000 -3.944 -2.178 -3.947
C8F H14 H H 0.000 -4.640 -2.784 -3.364
C8F H14A H H 0.000 -3.439 -2.810 -4.681
C8F C13 C CH2 0.000 -4.712 -1.070 -4.670
C8F H13 H H 0.000 -4.015 -0.464 -5.253
C8F H13A H H 0.000 -5.216 -0.438 -3.936
C8F C12 C CH2 0.000 -5.750 -1.696 -5.604
C8F H12 H H 0.000 -6.445 -2.303 -5.020
C8F H12A H H 0.000 -5.245 -2.328 -6.337
C8F C11 C CH2 0.000 -6.520 -0.589 -6.327
C8F H11 H H 0.000 -5.822 0.017 -6.909
C8F H11A H H 0.000 -7.023 0.043 -5.592
C8F C10 C CH2 0.000 -7.558 -1.214 -7.261
C8F H10 H H 0.000 -8.253 -1.820 -6.677
C8F H10A H H 0.000 -7.053 -1.846 -7.994
C8F C9 C CH2 0.000 -8.327 -0.106 -7.983
C8F H9 H H 0.000 -7.630 0.500 -8.565
C8F H9A H H 0.000 -8.830 0.525 -7.248
C8F C8 C CH2 0.000 -9.365 -0.731 -8.917
C8F H8 H H 0.000 -10.061 -1.337 -8.334
C8F H8A H H 0.000 -8.861 -1.364 -9.651
C8F C7 C CH2 0.000 -10.134 0.377 -9.640
C8F H7 H H 0.000 -9.436 0.982 -10.223
C8F H7A H H 0.000 -10.637 1.009 -8.906
C8F C6 C CH2 0.000 -11.172 -0.249 -10.574
C8F H6 H H 0.000 -11.867 -0.856 -9.990
C8F H6A H H 0.000 -10.666 -0.881 -11.307
C8F C5 C CH2 0.000 -11.941 0.858 -11.297
C8F H5 H H 0.000 -11.244 1.464 -11.879
C8F H5A H H 0.000 -12.444 1.490 -10.562
C8F C4 C CH2 0.000 -12.979 0.233 -12.231
C8F H4 H H 0.000 -13.675 -0.373 -11.647
C8F H4A H H 0.000 -12.474 -0.399 -12.964
C8F C3 C CH2 0.000 -13.747 1.341 -12.953
C8F H3 H H 0.000 -13.050 1.947 -13.536
C8F H3A H H 0.000 -14.251 1.973 -12.219
C8F C2 C CH2 0.000 -14.786 0.716 -13.887
C8F H2 H H 0.000 -15.481 0.109 -13.303
C8F H2A H H 0.000 -14.280 0.084 -14.620
C8F C1 C CH3 0.000 -15.555 1.823 -14.610
C8F H1B H H 0.000 -16.046 2.439 -13.900
C8F H1A H H 0.000 -14.882 2.414 -15.178
C8F H1 H H 0.000 -16.276 1.393 -15.258
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
C8F O25 n/a C25 START
C8F C25 O25 N .
C8F C26 C25 C27 .
C8F H26 C26 . .
C8F H26A C26 . .
C8F C27 C26 C28 .
C8F H27 C27 . .
C8F H27A C27 . .
C8F C28 C27 C29 .
C8F H28 C28 . .
C8F H28A C28 . .
C8F C29 C28 C30 .
C8F H29 C29 . .
C8F H29A C29 . .
C8F C30 C29 C31 .
C8F H30 C30 . .
C8F H30A C30 . .
C8F C31 C30 C32 .
C8F H31 C31 . .
C8F H31A C31 . .
C8F C32 C31 CI .
C8F H32 C32 . .
C8F H32A C32 . .
C8F CI C32 CJ2 .
C8F CJ1 CI CK1 .
C8F HJ1 CJ1 . .
C8F CK1 CJ1 HK1 .
C8F HK1 CK1 . .
C8F CJ2 CI CK2 .
C8F HJ2 CJ2 . .
C8F CK2 CJ2 CL .
C8F HK2 CK2 . .
C8F CL CK2 F .
C8F F CL . .
C8F N C25 C17 .
C8F HN N . .
C8F C17 N C16 .
C8F H17 C17 . .
C8F C18 C17 O18 .
C8F H18 C18 . .
C8F H18A C18 . .
C8F O18 C18 C19 .
C8F C19 O18 O19 .
C8F H19 C19 . .
C8F O19 C19 C23 .
C8F C23 O19 C22 .
C8F H23 C23 . .
C8F C24 C23 O24 .
C8F H24 C24 . .
C8F H24A C24 . .
C8F O24 C24 HO24 .
C8F HO24 O24 . .
C8F C22 C23 C21 .
C8F H22 C22 . .
C8F O22 C22 HO22 .
C8F HO22 O22 . .
C8F C21 C22 C20 .
C8F H21 C21 . .
C8F O21 C21 HO21 .
C8F HO21 O21 . .
C8F C20 C21 O20 .
C8F H20 C20 . .
C8F O20 C20 HO20 .
C8F HO20 O20 . .
C8F C16 C17 C15 .
C8F H16 C16 . .
C8F O16 C16 HO16 .
C8F HO16 O16 . .
C8F C15 C16 C14 .
C8F H15 C15 . .
C8F O15 C15 HO15 .
C8F HO15 O15 . .
C8F C14 C15 C13 .
C8F H14 C14 . .
C8F H14A C14 . .
C8F C13 C14 C12 .
C8F H13 C13 . .
C8F H13A C13 . .
C8F C12 C13 C11 .
C8F H12 C12 . .
C8F H12A C12 . .
C8F C11 C12 C10 .
C8F H11 C11 . .
C8F H11A C11 . .
C8F C10 C11 C9 .
C8F H10 C10 . .
C8F H10A C10 . .
C8F C9 C10 C8 .
C8F H9 C9 . .
C8F H9A C9 . .
C8F C8 C9 C7 .
C8F H8 C8 . .
C8F H8A C8 . .
C8F C7 C8 C6 .
C8F H7 C7 . .
C8F H7A C7 . .
C8F C6 C7 C5 .
C8F H6 C6 . .
C8F H6A C6 . .
C8F C5 C6 C4 .
C8F H5 C5 . .
C8F H5A C5 . .
C8F C4 C5 C3 .
C8F H4 C4 . .
C8F H4A C4 . .
C8F C3 C4 C2 .
C8F H3 C3 . .
C8F H3A C3 . .
C8F C2 C3 C1 .
C8F H2 C2 . .
C8F H2A C2 . .
C8F C1 C2 H1 .
C8F H1B C1 . .
C8F H1A C1 . .
C8F H1 C1 . END
C8F CL CK1 . ADD
C8F C19 C20 . 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
C8F F CL single 1.345 0.020
C8F CL CK1 double 1.390 0.020
C8F CL CK2 single 1.390 0.020
C8F CK1 CJ1 single 1.390 0.020
C8F CJ1 CI double 1.390 0.020
C8F CK2 CJ2 double 1.390 0.020
C8F CJ2 CI single 1.390 0.020
C8F CI C32 single 1.511 0.020
C8F C32 C31 single 1.524 0.020
C8F C31 C30 single 1.524 0.020
C8F C30 C29 single 1.524 0.020
C8F C29 C28 single 1.524 0.020
C8F C28 C27 single 1.524 0.020
C8F C27 C26 single 1.524 0.020
C8F C26 C25 single 1.510 0.020
C8F C25 O25 double 1.220 0.020
C8F N C25 single 1.330 0.020
C8F C17 N single 1.450 0.020
C8F C18 C17 single 1.524 0.020
C8F C16 C17 single 1.524 0.020
C8F O18 C18 single 1.426 0.020
C8F C19 O18 single 1.426 0.020
C8F C19 C20 single 1.524 0.020
C8F O19 C19 single 1.426 0.020
C8F O20 C20 single 1.432 0.020
C8F C20 C21 single 1.524 0.020
C8F O21 C21 single 1.432 0.020
C8F C21 C22 single 1.524 0.020
C8F O22 C22 single 1.432 0.020
C8F C22 C23 single 1.524 0.020
C8F C24 C23 single 1.524 0.020
C8F C23 O19 single 1.426 0.020
C8F O24 C24 single 1.432 0.020
C8F O16 C16 single 1.432 0.020
C8F C15 C16 single 1.524 0.020
C8F O15 C15 single 1.432 0.020
C8F C14 C15 single 1.524 0.020
C8F C13 C14 single 1.524 0.020
C8F C12 C13 single 1.524 0.020
C8F C11 C12 single 1.524 0.020
C8F C10 C11 single 1.524 0.020
C8F C9 C10 single 1.524 0.020
C8F C8 C9 single 1.524 0.020
C8F C7 C8 single 1.524 0.020
C8F C6 C7 single 1.524 0.020
C8F C5 C6 single 1.524 0.020
C8F C4 C5 single 1.524 0.020
C8F C3 C4 single 1.524 0.020
C8F C2 C3 single 1.524 0.020
C8F C1 C2 single 1.513 0.020
C8F HK1 CK1 single 1.083 0.020
C8F HJ1 CJ1 single 1.083 0.020
C8F HK2 CK2 single 1.083 0.020
C8F HJ2 CJ2 single 1.083 0.020
C8F H32 C32 single 1.092 0.020
C8F H32A C32 single 1.092 0.020
C8F H31 C31 single 1.092 0.020
C8F H31A C31 single 1.092 0.020
C8F H30 C30 single 1.092 0.020
C8F H30A C30 single 1.092 0.020
C8F H29 C29 single 1.092 0.020
C8F H29A C29 single 1.092 0.020
C8F H28 C28 single 1.092 0.020
C8F H28A C28 single 1.092 0.020
C8F H27 C27 single 1.092 0.020
C8F H27A C27 single 1.092 0.020
C8F H26 C26 single 1.092 0.020
C8F H26A C26 single 1.092 0.020
C8F HN N single 1.010 0.020
C8F H17 C17 single 1.099 0.020
C8F H18 C18 single 1.092 0.020
C8F H18A C18 single 1.092 0.020
C8F H19 C19 single 1.099 0.020
C8F H20 C20 single 1.099 0.020
C8F HO20 O20 single 0.967 0.020
C8F H21 C21 single 1.099 0.020
C8F HO21 O21 single 0.967 0.020
C8F H22 C22 single 1.099 0.020
C8F HO22 O22 single 0.967 0.020
C8F H23 C23 single 1.099 0.020
C8F H24 C24 single 1.092 0.020
C8F H24A C24 single 1.092 0.020
C8F HO24 O24 single 0.967 0.020
C8F H16 C16 single 1.099 0.020
C8F HO16 O16 single 0.967 0.020
C8F H15 C15 single 1.099 0.020
C8F HO15 O15 single 0.967 0.020
C8F H14 C14 single 1.092 0.020
C8F H14A C14 single 1.092 0.020
C8F H13 C13 single 1.092 0.020
C8F H13A C13 single 1.092 0.020
C8F H12 C12 single 1.092 0.020
C8F H12A C12 single 1.092 0.020
C8F H11 C11 single 1.092 0.020
C8F H11A C11 single 1.092 0.020
C8F H10 C10 single 1.092 0.020
C8F H10A C10 single 1.092 0.020
C8F H9 C9 single 1.092 0.020
C8F H9A C9 single 1.092 0.020
C8F H8 C8 single 1.092 0.020
C8F H8A C8 single 1.092 0.020
C8F H7 C7 single 1.092 0.020
C8F H7A C7 single 1.092 0.020
C8F H6 C6 single 1.092 0.020
C8F H6A C6 single 1.092 0.020
C8F H5 C5 single 1.092 0.020
C8F H5A C5 single 1.092 0.020
C8F H4 C4 single 1.092 0.020
C8F H4A C4 single 1.092 0.020
C8F H3 C3 single 1.092 0.020
C8F H3A C3 single 1.092 0.020
C8F H2 C2 single 1.092 0.020
C8F H2A C2 single 1.092 0.020
C8F H1 C1 single 1.059 0.020
C8F H1A C1 single 1.059 0.020
C8F H1B C1 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
C8F O25 C25 C26 120.500 3.000
C8F O25 C25 N 123.000 3.000
C8F C26 C25 N 116.500 3.000
C8F C25 C26 H26 109.470 3.000
C8F C25 C26 H26A 109.470 3.000
C8F C25 C26 C27 109.470 3.000
C8F H26 C26 H26A 107.900 3.000
C8F H26 C26 C27 109.470 3.000
C8F H26A C26 C27 109.470 3.000
C8F C26 C27 H27 109.470 3.000
C8F C26 C27 H27A 109.470 3.000
C8F C26 C27 C28 111.000 3.000
C8F H27 C27 H27A 107.900 3.000
C8F H27 C27 C28 109.470 3.000
C8F H27A C27 C28 109.470 3.000
C8F C27 C28 H28 109.470 3.000
C8F C27 C28 H28A 109.470 3.000
C8F C27 C28 C29 111.000 3.000
C8F H28 C28 H28A 107.900 3.000
C8F H28 C28 C29 109.470 3.000
C8F H28A C28 C29 109.470 3.000
C8F C28 C29 H29 109.470 3.000
C8F C28 C29 H29A 109.470 3.000
C8F C28 C29 C30 111.000 3.000
C8F H29 C29 H29A 107.900 3.000
C8F H29 C29 C30 109.470 3.000
C8F H29A C29 C30 109.470 3.000
C8F C29 C30 H30 109.470 3.000
C8F C29 C30 H30A 109.470 3.000
C8F C29 C30 C31 111.000 3.000
C8F H30 C30 H30A 107.900 3.000
C8F H30 C30 C31 109.470 3.000
C8F H30A C30 C31 109.470 3.000
C8F C30 C31 H31 109.470 3.000
C8F C30 C31 H31A 109.470 3.000
C8F C30 C31 C32 111.000 3.000
C8F H31 C31 H31A 107.900 3.000
C8F H31 C31 C32 109.470 3.000
C8F H31A C31 C32 109.470 3.000
C8F C31 C32 H32 109.470 3.000
C8F C31 C32 H32A 109.470 3.000
C8F C31 C32 CI 109.470 3.000
C8F H32 C32 H32A 107.900 3.000
C8F H32 C32 CI 109.470 3.000
C8F H32A C32 CI 109.470 3.000
C8F C32 CI CJ1 120.000 3.000
C8F C32 CI CJ2 120.000 3.000
C8F CJ1 CI CJ2 120.000 3.000
C8F CI CJ1 HJ1 120.000 3.000
C8F CI CJ1 CK1 120.000 3.000
C8F HJ1 CJ1 CK1 120.000 3.000
C8F CJ1 CK1 HK1 120.000 3.000
C8F CJ1 CK1 CL 120.000 3.000
C8F HK1 CK1 CL 120.000 3.000
C8F CI CJ2 HJ2 120.000 3.000
C8F CI CJ2 CK2 120.000 3.000
C8F HJ2 CJ2 CK2 120.000 3.000
C8F CJ2 CK2 HK2 120.000 3.000
C8F CJ2 CK2 CL 120.000 3.000
C8F HK2 CK2 CL 120.000 3.000
C8F CK2 CL F 120.000 3.000
C8F CK2 CL CK1 120.000 3.000
C8F F CL CK1 120.000 3.000
C8F C25 N HN 120.000 3.000
C8F C25 N C17 121.500 3.000
C8F HN N C17 118.500 3.000
C8F N C17 H17 108.550 3.000
C8F N C17 C18 110.000 3.000
C8F N C17 C16 110.000 3.000
C8F H17 C17 C18 108.340 3.000
C8F H17 C17 C16 108.340 3.000
C8F C18 C17 C16 111.000 3.000
C8F C17 C18 H18 109.470 3.000
C8F C17 C18 H18A 109.470 3.000
C8F C17 C18 O18 109.470 3.000
C8F H18 C18 H18A 107.900 3.000
C8F H18 C18 O18 109.470 3.000
C8F H18A C18 O18 109.470 3.000
C8F C18 O18 C19 111.800 3.000
C8F O18 C19 H19 109.470 3.000
C8F O18 C19 O19 109.470 3.000
C8F O18 C19 C20 109.470 3.000
C8F H19 C19 O19 109.470 3.000
C8F H19 C19 C20 108.340 3.000
C8F O19 C19 C20 109.470 3.000
C8F C19 O19 C23 111.800 3.000
C8F O19 C23 H23 109.470 3.000
C8F O19 C23 C24 109.470 3.000
C8F O19 C23 C22 109.470 3.000
C8F H23 C23 C24 108.340 3.000
C8F H23 C23 C22 108.340 3.000
C8F C24 C23 C22 111.000 3.000
C8F C23 C24 H24 109.470 3.000
C8F C23 C24 H24A 109.470 3.000
C8F C23 C24 O24 109.470 3.000
C8F H24 C24 H24A 107.900 3.000
C8F H24 C24 O24 109.470 3.000
C8F H24A C24 O24 109.470 3.000
C8F C24 O24 HO24 109.470 3.000
C8F C23 C22 H22 108.340 3.000
C8F C23 C22 O22 109.470 3.000
C8F C23 C22 C21 111.000 3.000
C8F H22 C22 O22 109.470 3.000
C8F H22 C22 C21 108.340 3.000
C8F O22 C22 C21 109.470 3.000
C8F C22 O22 HO22 109.470 3.000
C8F C22 C21 H21 108.340 3.000
C8F C22 C21 O21 109.470 3.000
C8F C22 C21 C20 111.000 3.000
C8F H21 C21 O21 109.470 3.000
C8F H21 C21 C20 108.340 3.000
C8F O21 C21 C20 109.470 3.000
C8F C21 O21 HO21 109.470 3.000
C8F C21 C20 H20 108.340 3.000
C8F C21 C20 O20 109.470 3.000
C8F C21 C20 C19 111.000 3.000
C8F H20 C20 O20 109.470 3.000
C8F H20 C20 C19 108.340 3.000
C8F O20 C20 C19 109.470 3.000
C8F C20 O20 HO20 109.470 3.000
C8F C17 C16 H16 108.340 3.000
C8F C17 C16 O16 109.470 3.000
C8F C17 C16 C15 111.000 3.000
C8F H16 C16 O16 109.470 3.000
C8F H16 C16 C15 108.340 3.000
C8F O16 C16 C15 109.470 3.000
C8F C16 O16 HO16 109.470 3.000
C8F C16 C15 H15 108.340 3.000
C8F C16 C15 O15 109.470 3.000
C8F C16 C15 C14 111.000 3.000
C8F H15 C15 O15 109.470 3.000
C8F H15 C15 C14 108.340 3.000
C8F O15 C15 C14 109.470 3.000
C8F C15 O15 HO15 109.470 3.000
C8F C15 C14 H14 109.470 3.000
C8F C15 C14 H14A 109.470 3.000
C8F C15 C14 C13 111.000 3.000
C8F H14 C14 H14A 107.900 3.000
C8F H14 C14 C13 109.470 3.000
C8F H14A C14 C13 109.470 3.000
C8F C14 C13 H13 109.470 3.000
C8F C14 C13 H13A 109.470 3.000
C8F C14 C13 C12 111.000 3.000
C8F H13 C13 H13A 107.900 3.000
C8F H13 C13 C12 109.470 3.000
C8F H13A C13 C12 109.470 3.000
C8F C13 C12 H12 109.470 3.000
C8F C13 C12 H12A 109.470 3.000
C8F C13 C12 C11 111.000 3.000
C8F H12 C12 H12A 107.900 3.000
C8F H12 C12 C11 109.470 3.000
C8F H12A C12 C11 109.470 3.000
C8F C12 C11 H11 109.470 3.000
C8F C12 C11 H11A 109.470 3.000
C8F C12 C11 C10 111.000 3.000
C8F H11 C11 H11A 107.900 3.000
C8F H11 C11 C10 109.470 3.000
C8F H11A C11 C10 109.470 3.000
C8F C11 C10 H10 109.470 3.000
C8F C11 C10 H10A 109.470 3.000
C8F C11 C10 C9 111.000 3.000
C8F H10 C10 H10A 107.900 3.000
C8F H10 C10 C9 109.470 3.000
C8F H10A C10 C9 109.470 3.000
C8F C10 C9 H9 109.470 3.000
C8F C10 C9 H9A 109.470 3.000
C8F C10 C9 C8 111.000 3.000
C8F H9 C9 H9A 107.900 3.000
C8F H9 C9 C8 109.470 3.000
C8F H9A C9 C8 109.470 3.000
C8F C9 C8 H8 109.470 3.000
C8F C9 C8 H8A 109.470 3.000
C8F C9 C8 C7 111.000 3.000
C8F H8 C8 H8A 107.900 3.000
C8F H8 C8 C7 109.470 3.000
C8F H8A C8 C7 109.470 3.000
C8F C8 C7 H7 109.470 3.000
C8F C8 C7 H7A 109.470 3.000
C8F C8 C7 C6 111.000 3.000
C8F H7 C7 H7A 107.900 3.000
C8F H7 C7 C6 109.470 3.000
C8F H7A C7 C6 109.470 3.000
C8F C7 C6 H6 109.470 3.000
C8F C7 C6 H6A 109.470 3.000
C8F C7 C6 C5 111.000 3.000
C8F H6 C6 H6A 107.900 3.000
C8F H6 C6 C5 109.470 3.000
C8F H6A C6 C5 109.470 3.000
C8F C6 C5 H5 109.470 3.000
C8F C6 C5 H5A 109.470 3.000
C8F C6 C5 C4 111.000 3.000
C8F H5 C5 H5A 107.900 3.000
C8F H5 C5 C4 109.470 3.000
C8F H5A C5 C4 109.470 3.000
C8F C5 C4 H4 109.470 3.000
C8F C5 C4 H4A 109.470 3.000
C8F C5 C4 C3 111.000 3.000
C8F H4 C4 H4A 107.900 3.000
C8F H4 C4 C3 109.470 3.000
C8F H4A C4 C3 109.470 3.000
C8F C4 C3 H3 109.470 3.000
C8F C4 C3 H3A 109.470 3.000
C8F C4 C3 C2 111.000 3.000
C8F H3 C3 H3A 107.900 3.000
C8F H3 C3 C2 109.470 3.000
C8F H3A C3 C2 109.470 3.000
C8F C3 C2 H2 109.470 3.000
C8F C3 C2 H2A 109.470 3.000
C8F C3 C2 C1 111.000 3.000
C8F H2 C2 H2A 107.900 3.000
C8F H2 C2 C1 109.470 3.000
C8F H2A C2 C1 109.470 3.000
C8F C2 C1 H1B 109.470 3.000
C8F C2 C1 H1A 109.470 3.000
C8F C2 C1 H1 109.470 3.000
C8F H1B C1 H1A 109.470 3.000
C8F H1B C1 H1 109.470 3.000
C8F H1A C1 H1 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
C8F var_1 O25 C25 C26 C27 -0.013 20.000 3
C8F var_2 C25 C26 C27 C28 179.990 20.000 3
C8F var_3 C26 C27 C28 C29 179.970 20.000 3
C8F var_4 C27 C28 C29 C30 -179.975 20.000 3
C8F var_5 C28 C29 C30 C31 -179.975 20.000 3
C8F var_6 C29 C30 C31 C32 179.970 20.000 3
C8F var_7 C30 C31 C32 CI 179.987 20.000 3
C8F var_8 C31 C32 CI CJ2 -89.747 20.000 2
C8F CONST_1 C32 CI CJ1 CK1 180.000 0.000 0
C8F CONST_2 CI CJ1 CK1 CL 0.000 0.000 0
C8F CONST_3 C32 CI CJ2 CK2 180.000 0.000 0
C8F CONST_4 CI CJ2 CK2 CL 0.000 0.000 0
C8F CONST_5 CJ2 CK2 CL F 180.000 0.000 0
C8F CONST_6 CK2 CL CK1 CJ1 0.000 0.000 0
C8F CONST_7 O25 C25 N C17 0.000 0.000 0
C8F var_9 C25 N C17 C16 -155.020 20.000 3
C8F var_10 N C17 C18 O18 64.480 20.000 3
C8F var_11 C17 C18 O18 C19 -179.982 20.000 1
C8F var_12 C18 O18 C19 O19 70.066 20.000 1
C8F var_13 O18 C19 C20 C21 -60.000 20.000 3
C8F var_14 O18 C19 O19 C23 60.000 20.000 1
C8F var_15 C19 O19 C23 C22 60.000 20.000 1
C8F var_16 O19 C23 C24 O24 65.073 20.000 3
C8F var_17 C23 C24 O24 HO24 179.971 20.000 1
C8F var_18 O19 C23 C22 C21 -60.000 20.000 3
C8F var_19 C23 C22 O22 HO22 -179.694 20.000 1
C8F var_20 C23 C22 C21 C20 60.000 20.000 3
C8F var_21 C22 C21 O21 HO21 -179.525 20.000 1
C8F var_22 C22 C21 C20 O20 180.000 20.000 3
C8F var_23 C21 C20 O20 HO20 179.736 20.000 1
C8F var_24 N C17 C16 C15 65.468 20.000 3
C8F var_25 C17 C16 O16 HO16 -55.057 20.000 1
C8F var_26 C17 C16 C15 C14 -179.990 20.000 3
C8F var_27 C16 C15 O15 HO15 -60.029 20.000 1
C8F var_28 C16 C15 C14 C13 -174.978 20.000 3
C8F var_29 C15 C14 C13 C12 179.991 20.000 3
C8F var_30 C14 C13 C12 C11 179.971 20.000 3
C8F var_31 C13 C12 C11 C10 -179.991 20.000 3
C8F var_32 C12 C11 C10 C9 179.991 20.000 3
C8F var_33 C11 C10 C9 C8 179.991 20.000 3
C8F var_34 C10 C9 C8 C7 -179.962 20.000 3
C8F var_35 C9 C8 C7 C6 -180.000 20.000 3
C8F var_36 C8 C7 C6 C5 179.971 20.000 3
C8F var_37 C7 C6 C5 C4 -179.991 20.000 3
C8F var_38 C6 C5 C4 C3 -179.971 20.000 3
C8F var_39 C5 C4 C3 C2 180.000 20.000 3
C8F var_40 C4 C3 C2 C1 179.971 20.000 3
C8F var_41 C3 C2 C1 H1 -179.980 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
C8F chir_01 C17 N C18 C16 negativ
C8F chir_02 C19 O18 C20 O19 positiv
C8F chir_03 C20 C19 O20 C21 positiv
C8F chir_04 C21 C20 O21 C22 negativ
C8F chir_05 C22 C21 O22 C23 negativ
C8F chir_06 C23 C22 C24 O19 negativ
C8F chir_07 C16 C17 O16 C15 positiv
C8F chir_08 C15 C16 O15 C14 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
C8F plan-1 CL 0.020
C8F plan-1 F 0.020
C8F plan-1 CK1 0.020
C8F plan-1 CK2 0.020
C8F plan-1 CJ1 0.020
C8F plan-1 CJ2 0.020
C8F plan-1 CI 0.020
C8F plan-1 HK1 0.020
C8F plan-1 HJ1 0.020
C8F plan-1 HK2 0.020
C8F plan-1 HJ2 0.020
C8F plan-1 C32 0.020
C8F plan-2 C25 0.020
C8F plan-2 C26 0.020
C8F plan-2 O25 0.020
C8F plan-2 N 0.020
C8F plan-2 HN 0.020
C8F plan-3 N 0.020
C8F plan-3 C25 0.020
C8F plan-3 C17 0.020
C8F plan-3 HN 0.020
# ------------------------------------------------------
|
