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
|
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
WIN WIN '"methyl (5beta,7alpha,9beta,10alpha,' non-polymer 75 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WIN
#
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
WIN O1I O O -0.500 0.000 0.000 0.000
WIN C1Z C C 0.000 -1.159 -0.381 -0.276
WIN C2F C CH1 0.000 -1.975 -1.053 0.817
WIN H2F H H 0.000 -2.502 -0.280 1.393
WIN O1T O O2 -0.500 -1.048 -1.800 1.738
WIN C1W C C 0.000 -0.544 -1.225 2.728
WIN O1G O O -0.500 -0.809 -0.024 2.956
WIN C1N C C1 0.000 0.360 -1.961 3.623
WIN H1N H H 0.000 0.628 -2.980 3.399
WIN C1V C C 0.000 0.846 -1.369 4.711
WIN C1B C CH3 0.000 0.328 -0.016 5.129
WIN H1BB H H 0.000 -0.709 0.047 4.919
WIN H1BA H H 0.000 0.484 0.118 6.169
WIN H1B H H 0.000 0.842 0.741 4.596
WIN C2C C CH1 0.000 1.915 -2.050 5.527
WIN H2C H H 0.000 2.162 -3.019 5.070
WIN C1E C CH3 0.000 1.404 -2.274 6.952
WIN H1EB H H 0.000 0.538 -2.883 6.927
WIN H1EA H H 0.000 2.155 -2.753 7.527
WIN H1E H H 0.000 1.165 -1.341 7.394
WIN C1D C CH3 0.000 3.165 -1.170 5.564
WIN H1DB H H 0.000 2.928 -0.236 6.004
WIN H1DA H H 0.000 3.917 -1.648 6.138
WIN H1D H H 0.000 3.520 -1.016 4.578
WIN O1U O O2 -0.500 -1.599 -0.198 -1.433
WIN C2G C CH1 0.000 -2.854 -0.755 -2.022
WIN H2G H H 0.000 -2.616 -1.665 -2.590
WIN C2M C CT 0.000 -3.801 -1.101 -0.898
WIN C1Q C CH2 0.000 -3.480 0.288 -2.967
WIN H1Q H H 0.000 -4.398 -0.106 -3.408
WIN H1QA H H 0.000 -2.777 0.544 -3.763
WIN C2H C CH1 0.000 -3.800 1.533 -2.150
WIN H2H H H 0.000 -2.889 1.816 -1.605
WIN C1Y C C 0.000 -4.201 2.696 -2.997
WIN C1C C CH3 0.000 -3.618 2.857 -4.377
WIN H36 H H 0.000 -2.563 2.927 -4.311
WIN H1CA H H 0.000 -3.878 2.019 -4.972
WIN H1C H H 0.000 -4.002 3.737 -4.824
WIN C2B C C 0.000 -5.058 3.630 -2.573
WIN O1K O OH1 0.000 -5.361 4.681 -3.379
WIN H35 H H 0.000 -5.990 5.267 -2.932
WIN C1X C C 0.000 -5.670 3.527 -1.240
WIN O1H O O 0.000 -6.581 4.260 -0.914
WIN C1P C CH2 0.000 -5.132 2.480 -0.286
WIN H1PA H H 0.000 -5.859 2.269 0.501
WIN H1P H H 0.000 -4.196 2.816 0.164
WIN C2I C CT 0.000 -4.878 1.201 -1.111
WIN C1F C CH3 0.000 -6.168 0.840 -1.838
WIN H1FB H H 0.000 -6.458 1.644 -2.464
WIN H1FA H H 0.000 -6.011 -0.027 -2.426
WIN H1F H H 0.000 -6.932 0.651 -1.129
WIN C2J C CH1 0.000 -4.378 0.106 -0.183
WIN H2J H H 0.000 -3.538 0.549 0.369
WIN C2D C CH1 0.000 -5.395 -0.293 0.877
WIN H2D H H 0.000 -5.602 0.590 1.499
WIN O1L O OH1 0.000 -6.631 -0.748 0.331
WIN HO1L H H 0.000 -7.251 -0.932 1.049
WIN C2E C CH1 0.000 -4.840 -1.393 1.785
WIN H2E H H 0.000 -5.690 -1.853 2.306
WIN O1M O OH1 0.000 -3.976 -0.843 2.773
WIN HO1M H H 0.000 -4.447 -0.157 3.264
WIN C2L C CT 0.000 -4.151 -2.485 0.975
WIN C2K C CH1 0.000 -2.991 -1.936 0.145
WIN H2K H H 0.000 -2.479 -2.765 -0.364
WIN O1S O O2 0.000 -5.081 -2.929 -0.054
WIN C1O C CH2 0.000 -4.877 -2.134 -1.245
WIN H1OA H H 0.000 -5.797 -1.620 -1.534
WIN H1O H H 0.000 -4.533 -2.755 -2.075
WIN C2A C C 0.000 -3.722 -3.643 1.846
WIN O1J O O -0.500 -2.526 -3.754 2.197
WIN O1R O O2 -0.500 -4.562 -4.493 2.217
WIN C1A C CH3 0.000 -4.142 -5.640 3.079
WIN H1AB H H 0.000 -3.746 -5.284 4.001
WIN H1AA H H 0.000 -4.974 -6.271 3.287
WIN H1A H H 0.000 -3.393 -6.216 2.588
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
WIN O1I n/a C1Z START
WIN C1Z O1I O1U .
WIN C2F C1Z O1T .
WIN H2F C2F . .
WIN O1T C2F C1W .
WIN C1W O1T C1N .
WIN O1G C1W . .
WIN C1N C1W C1V .
WIN H1N C1N . .
WIN C1V C1N C2C .
WIN C1B C1V H1B .
WIN H1BB C1B . .
WIN H1BA C1B . .
WIN H1B C1B . .
WIN C2C C1V C1D .
WIN H2C C2C . .
WIN C1E C2C H1E .
WIN H1EB C1E . .
WIN H1EA C1E . .
WIN H1E C1E . .
WIN C1D C2C H1D .
WIN H1DB C1D . .
WIN H1DA C1D . .
WIN H1D C1D . .
WIN O1U C1Z C2G .
WIN C2G O1U C1Q .
WIN H2G C2G . .
WIN C2M C2G . .
WIN C1Q C2G C2H .
WIN H1Q C1Q . .
WIN H1QA C1Q . .
WIN C2H C1Q C2I .
WIN H2H C2H . .
WIN C1Y C2H C2B .
WIN C1C C1Y H1C .
WIN H36 C1C . .
WIN H1CA C1C . .
WIN H1C C1C . .
WIN C2B C1Y C1X .
WIN O1K C2B H35 .
WIN H35 O1K . .
WIN C1X C2B C1P .
WIN O1H C1X . .
WIN C1P C1X H1P .
WIN H1PA C1P . .
WIN H1P C1P . .
WIN C2I C2H C2J .
WIN C1F C2I H1F .
WIN H1FB C1F . .
WIN H1FA C1F . .
WIN H1F C1F . .
WIN C2J C2I C2D .
WIN H2J C2J . .
WIN C2D C2J C2E .
WIN H2D C2D . .
WIN O1L C2D HO1L .
WIN HO1L O1L . .
WIN C2E C2D C2L .
WIN H2E C2E . .
WIN O1M C2E HO1M .
WIN HO1M O1M . .
WIN C2L C2E C2A .
WIN C2K C2L H2K .
WIN H2K C2K . .
WIN O1S C2L C1O .
WIN C1O O1S H1O .
WIN H1OA C1O . .
WIN H1O C1O . .
WIN C2A C2L O1R .
WIN O1J C2A . .
WIN O1R C2A C1A .
WIN C1A O1R H1A .
WIN H1AB C1A . .
WIN H1AA C1A . .
WIN H1A C1A . END
WIN C2F C2K . ADD
WIN C2K C2M . ADD
WIN C2M C1O . ADD
WIN C2M C2J . ADD
WIN C2I C1P . 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
WIN C1D C2C single 1.524 0.020
WIN H1D C1D single 1.059 0.020
WIN H1DA C1D single 1.059 0.020
WIN H1DB C1D single 1.059 0.020
WIN C2C C1V single 1.500 0.020
WIN H2C C2C single 1.099 0.020
WIN C1E C2C single 1.524 0.020
WIN H1E C1E single 1.059 0.020
WIN H1EA C1E single 1.059 0.020
WIN H1EB C1E single 1.059 0.020
WIN C1B C1V single 1.500 0.020
WIN H1B C1B single 1.059 0.020
WIN H1BA C1B single 1.059 0.020
WIN H1BB C1B single 1.059 0.020
WIN C1V C1N double 1.340 0.020
WIN C1N C1W single 1.475 0.020
WIN H1N C1N single 1.077 0.020
WIN C1W O1T deloc 1.454 0.020
WIN O1G C1W deloc 1.220 0.020
WIN O1T C2F single 1.426 0.020
WIN C2F C1Z single 1.500 0.020
WIN C2F C2K single 1.524 0.020
WIN H2F C2F single 1.099 0.020
WIN C2K C2M single 1.524 0.020
WIN H2K C2K single 1.099 0.020
WIN C2M C1O single 1.524 0.020
WIN C2M C2G single 1.524 0.020
WIN H1O C1O single 1.092 0.020
WIN H1OA C1O single 1.092 0.020
WIN C1O O1S single 1.426 0.020
WIN C2K C2L single 1.524 0.020
WIN O1S C2L single 1.426 0.020
WIN C2A C2L single 1.507 0.020
WIN O1J C2A deloc 1.220 0.020
WIN O1R C2A deloc 1.454 0.020
WIN C1A O1R single 1.426 0.020
WIN H1A C1A single 1.059 0.020
WIN H1AA C1A single 1.059 0.020
WIN H1AB C1A single 1.059 0.020
WIN C2L C2E single 1.524 0.020
WIN C2E C2D single 1.524 0.020
WIN H2E C2E single 1.099 0.020
WIN O1M C2E single 1.432 0.020
WIN HO1M O1M single 0.967 0.020
WIN O1L C2D single 1.432 0.020
WIN C2D C2J single 1.524 0.020
WIN H2D C2D single 1.099 0.020
WIN HO1L O1L single 0.967 0.020
WIN C2M C2J single 1.524 0.020
WIN C2J C2I single 1.524 0.020
WIN H2J C2J single 1.099 0.020
WIN C2I C2H single 1.524 0.020
WIN C1F C2I single 1.524 0.020
WIN H1F C1F single 1.059 0.020
WIN H1FA C1F single 1.059 0.020
WIN H1FB C1F single 1.059 0.020
WIN C2I C1P single 1.524 0.020
WIN C1P C1X single 1.510 0.020
WIN H1P C1P single 1.092 0.020
WIN H1PA C1P single 1.092 0.020
WIN C1X C2B single 1.460 0.020
WIN O1H C1X double 1.220 0.020
WIN C2B C1Y double 1.330 0.020
WIN O1K C2B single 1.330 0.020
WIN C1C C1Y single 1.500 0.020
WIN H1C C1C single 1.059 0.020
WIN H1CA C1C single 1.059 0.020
WIN C1Y C2H single 1.500 0.020
WIN C2H C1Q single 1.524 0.020
WIN H2H C2H single 1.099 0.020
WIN H1Q C1Q single 1.092 0.020
WIN H1QA C1Q single 1.092 0.020
WIN C1Q C2G single 1.524 0.020
WIN H2G C2G single 1.099 0.020
WIN C2G O1U single 1.426 0.020
WIN O1U C1Z deloc 1.454 0.020
WIN C1Z O1I deloc 1.220 0.020
WIN H35 O1K single 0.967 0.020
WIN H36 C1C 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
WIN O1I C1Z C2F 120.500 3.000
WIN O1I C1Z O1U 119.000 3.000
WIN C2F C1Z O1U 120.000 3.000
WIN C1Z C2F H2F 108.810 3.000
WIN C1Z C2F O1T 109.470 3.000
WIN C1Z C2F C2K 109.470 3.000
WIN H2F C2F O1T 109.470 3.000
WIN H2F C2F C2K 108.340 3.000
WIN O1T C2F C2K 109.470 3.000
WIN C2F O1T C1W 111.800 3.000
WIN O1T C1W O1G 119.000 3.000
WIN O1T C1W C1N 120.000 3.000
WIN O1G C1W C1N 120.500 3.000
WIN C1W C1N H1N 120.000 3.000
WIN C1W C1N C1V 120.000 3.000
WIN H1N C1N C1V 120.000 3.000
WIN C1N C1V C1B 120.000 3.000
WIN C1N C1V C2C 120.000 3.000
WIN C1B C1V C2C 120.000 3.000
WIN C1V C1B H1BB 109.470 3.000
WIN C1V C1B H1BA 109.470 3.000
WIN C1V C1B H1B 109.470 3.000
WIN H1BB C1B H1BA 109.470 3.000
WIN H1BB C1B H1B 109.470 3.000
WIN H1BA C1B H1B 109.470 3.000
WIN C1V C2C H2C 108.810 3.000
WIN C1V C2C C1E 109.470 3.000
WIN C1V C2C C1D 109.470 3.000
WIN H2C C2C C1E 108.340 3.000
WIN H2C C2C C1D 108.340 3.000
WIN C1E C2C C1D 111.000 3.000
WIN C2C C1E H1EB 109.470 3.000
WIN C2C C1E H1EA 109.470 3.000
WIN C2C C1E H1E 109.470 3.000
WIN H1EB C1E H1EA 109.470 3.000
WIN H1EB C1E H1E 109.470 3.000
WIN H1EA C1E H1E 109.470 3.000
WIN C2C C1D H1DB 109.470 3.000
WIN C2C C1D H1DA 109.470 3.000
WIN C2C C1D H1D 109.470 3.000
WIN H1DB C1D H1DA 109.470 3.000
WIN H1DB C1D H1D 109.470 3.000
WIN H1DA C1D H1D 109.470 3.000
WIN C1Z O1U C2G 111.800 3.000
WIN O1U C2G H2G 109.470 3.000
WIN O1U C2G C2M 109.470 3.000
WIN O1U C2G C1Q 109.470 3.000
WIN H2G C2G C2M 108.340 3.000
WIN H2G C2G C1Q 108.340 3.000
WIN C2M C2G C1Q 111.000 3.000
WIN C2G C2M C2K 111.000 3.000
WIN C2G C2M C1O 111.000 3.000
WIN C2G C2M C2J 111.000 3.000
WIN C2K C2M C1O 111.000 3.000
WIN C2K C2M C2J 111.000 3.000
WIN C1O C2M C2J 111.000 3.000
WIN C2G C1Q H1Q 109.470 3.000
WIN C2G C1Q H1QA 109.470 3.000
WIN C2G C1Q C2H 111.000 3.000
WIN H1Q C1Q H1QA 107.900 3.000
WIN H1Q C1Q C2H 109.470 3.000
WIN H1QA C1Q C2H 109.470 3.000
WIN C1Q C2H H2H 108.340 3.000
WIN C1Q C2H C1Y 109.470 3.000
WIN C1Q C2H C2I 111.000 3.000
WIN H2H C2H C1Y 108.810 3.000
WIN H2H C2H C2I 108.340 3.000
WIN C1Y C2H C2I 109.470 3.000
WIN C2H C1Y C1C 120.000 3.000
WIN C2H C1Y C2B 120.000 3.000
WIN C1C C1Y C2B 120.000 3.000
WIN C1Y C1C H36 109.470 3.000
WIN C1Y C1C H1CA 109.470 3.000
WIN C1Y C1C H1C 109.470 3.000
WIN H36 C1C H1CA 109.470 3.000
WIN H36 C1C H1C 109.470 3.000
WIN H1CA C1C H1C 109.470 3.000
WIN C1Y C2B O1K 120.000 3.000
WIN C1Y C2B C1X 120.000 3.000
WIN O1K C2B C1X 120.000 3.000
WIN C2B O1K H35 109.470 3.000
WIN C2B C1X O1H 120.500 3.000
WIN C2B C1X C1P 120.000 3.000
WIN O1H C1X C1P 120.500 3.000
WIN C1X C1P H1PA 109.470 3.000
WIN C1X C1P H1P 109.470 3.000
WIN C1X C1P C2I 109.470 3.000
WIN H1PA C1P H1P 107.900 3.000
WIN H1PA C1P C2I 109.470 3.000
WIN H1P C1P C2I 109.470 3.000
WIN C2H C2I C1F 111.000 3.000
WIN C2H C2I C2J 111.000 3.000
WIN C2H C2I C1P 111.000 3.000
WIN C1F C2I C2J 111.000 3.000
WIN C1F C2I C1P 111.000 3.000
WIN C2J C2I C1P 111.000 3.000
WIN C2I C1F H1FB 109.470 3.000
WIN C2I C1F H1FA 109.470 3.000
WIN C2I C1F H1F 109.470 3.000
WIN H1FB C1F H1FA 109.470 3.000
WIN H1FB C1F H1F 109.470 3.000
WIN H1FA C1F H1F 109.470 3.000
WIN C2I C2J H2J 108.340 3.000
WIN C2I C2J C2D 111.000 3.000
WIN C2I C2J C2M 109.500 3.000
WIN H2J C2J C2D 108.340 3.000
WIN H2J C2J C2M 108.340 3.000
WIN C2D C2J C2M 111.000 3.000
WIN C2J C2D H2D 108.340 3.000
WIN C2J C2D O1L 109.470 3.000
WIN C2J C2D C2E 111.000 3.000
WIN H2D C2D O1L 109.470 3.000
WIN H2D C2D C2E 108.340 3.000
WIN O1L C2D C2E 109.470 3.000
WIN C2D O1L HO1L 109.470 3.000
WIN C2D C2E H2E 108.340 3.000
WIN C2D C2E O1M 109.470 3.000
WIN C2D C2E C2L 111.000 3.000
WIN H2E C2E O1M 109.470 3.000
WIN H2E C2E C2L 108.340 3.000
WIN O1M C2E C2L 109.470 3.000
WIN C2E O1M HO1M 109.470 3.000
WIN C2E C2L C2K 111.000 3.000
WIN C2E C2L O1S 109.470 3.000
WIN C2E C2L C2A 109.470 3.000
WIN C2K C2L O1S 109.470 3.000
WIN C2K C2L C2A 109.470 3.000
WIN O1S C2L C2A 109.470 3.000
WIN C2L C2K H2K 108.340 3.000
WIN C2L C2K C2F 111.000 3.000
WIN C2L C2K C2M 109.500 3.000
WIN C2F C2K C2M 111.000 3.000
WIN H2K C2K C2F 108.340 3.000
WIN H2K C2K C2M 108.340 3.000
WIN C2L O1S C1O 111.800 3.000
WIN O1S C1O H1OA 109.470 3.000
WIN O1S C1O H1O 109.470 3.000
WIN O1S C1O C2M 109.500 3.000
WIN H1OA C1O H1O 107.900 3.000
WIN H1OA C1O C2M 109.470 3.000
WIN H1O C1O C2M 109.470 3.000
WIN C2L C2A O1J 120.500 3.000
WIN C2L C2A O1R 120.000 3.000
WIN O1J C2A O1R 119.000 3.000
WIN C2A O1R C1A 120.000 3.000
WIN O1R C1A H1AB 109.470 3.000
WIN O1R C1A H1AA 109.470 3.000
WIN O1R C1A H1A 109.470 3.000
WIN H1AB C1A H1AA 109.470 3.000
WIN H1AB C1A H1A 109.470 3.000
WIN H1AA C1A H1A 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
WIN var_1 O1I C1Z C2F O1T -30.000 20.000 3
WIN var_2 C1Z C2F C2K C2L 180.000 20.000 3
WIN var_3 C1Z C2F O1T C1W 88.837 20.000 1
WIN var_4 C2F O1T C1W C1N -180.000 20.000 1
WIN var_5 O1T C1W C1N C1V -176.812 20.000 1
WIN CONST_1 C1W C1N C1V C2C -171.641 0.000 0
WIN var_6 C1N C1V C1B H1B -84.095 20.000 1
WIN var_7 C1N C1V C2C C1D 119.997 20.000 3
WIN var_8 C1V C2C C1E H1E -60.020 20.000 3
WIN var_9 C1V C2C C1D H1D -60.027 20.000 3
WIN var_10 O1I C1Z O1U C2G 180.000 20.000 1
WIN var_11 C1Z O1U C2G C1Q 150.000 20.000 1
WIN var_12 O1U C2G C2M C2K -60.000 20.000 1
WIN var_13 C2G C2M C1O O1S 150.000 20.000 1
WIN var_14 C2G C2M C2J C2I 60.000 20.000 1
WIN var_15 O1U C2G C1Q C2H -60.000 20.000 3
WIN var_16 C2G C1Q C2H C2I -60.000 20.000 3
WIN var_17 C1Q C2H C1Y C2B 150.000 20.000 3
WIN var_18 C2H C1Y C1C H1C -179.228 20.000 1
WIN var_19 C2H C1Y C2B C1X 0.000 20.000 1
WIN var_20 C1Y C2B O1K H35 -179.905 20.000 1
WIN var_21 C1Y C2B C1X C1P 0.000 20.000 1
WIN var_22 C2B C1X C1P C2I -30.000 20.000 3
WIN var_23 C1Q C2H C2I C2J 60.000 20.000 1
WIN var_24 C2H C2I C1P C1X 60.000 20.000 1
WIN var_25 C2H C2I C1F H1F -177.463 20.000 1
WIN var_26 C2H C2I C2J C2D 180.000 20.000 1
WIN var_27 C2I C2J C2D C2E -179.783 20.000 3
WIN var_28 C2J C2D O1L HO1L -176.417 20.000 1
WIN var_29 C2J C2D C2E C2L -44.976 20.000 3
WIN var_30 C2D C2E O1M HO1M 55.183 20.000 1
WIN var_31 C2D C2E C2L C2A -174.224 20.000 1
WIN var_32 C2E C2L C2K C2F 60.000 20.000 1
WIN var_33 C2L C2K C2M C2G 180.000 20.000 1
WIN var_34 C2E C2L O1S C1O 90.000 20.000 1
WIN var_35 C2L O1S C1O C2M 0.000 20.000 1
WIN var_36 C2E C2L C2A O1R 78.495 20.000 1
WIN var_37 C2L C2A O1R C1A -179.986 20.000 1
WIN var_38 C2A O1R C1A H1A -59.123 20.000 1
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
WIN chir_01 C2C C1D C1E C1V negativ
WIN chir_02 C2F O1T C2K C1Z positiv
WIN chir_03 C2K C2F C2M C2L positiv
WIN chir_04 C2M C2K C1O C2J negativ
WIN chir_05 C2L C2K O1S C2A negativ
WIN chir_06 C2E C2L O1M C2D negativ
WIN chir_07 C2D C2E O1L C2J positiv
WIN chir_08 C2J C2M C2D C2I positiv
WIN chir_09 C2I C2J C1F C1P negativ
WIN chir_10 C2H C2I C1Y C1Q positiv
WIN chir_11 C2G C2M C1Q O1U negativ
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
WIN plan-1 C1V 0.020
WIN plan-1 C2C 0.020
WIN plan-1 C1B 0.020
WIN plan-1 C1N 0.020
WIN plan-1 C1W 0.020
WIN plan-1 H1N 0.020
WIN plan-2 C1W 0.020
WIN plan-2 C1N 0.020
WIN plan-2 O1G 0.020
WIN plan-2 O1T 0.020
WIN plan-2 H1N 0.020
WIN plan-3 C2A 0.020
WIN plan-3 C2L 0.020
WIN plan-3 O1J 0.020
WIN plan-3 O1R 0.020
WIN plan-4 C1X 0.020
WIN plan-4 C1P 0.020
WIN plan-4 O1H 0.020
WIN plan-4 C2B 0.020
WIN plan-5 C2B 0.020
WIN plan-5 C1X 0.020
WIN plan-5 O1K 0.020
WIN plan-5 C1Y 0.020
WIN plan-6 C1Y 0.020
WIN plan-6 C2B 0.020
WIN plan-6 C1C 0.020
WIN plan-6 C2H 0.020
WIN plan-7 C1Z 0.020
WIN plan-7 C2F 0.020
WIN plan-7 O1U 0.020
WIN plan-7 O1I 0.020
# ------------------------------------------------------
|
