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
|
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
PLC PLC 'DIUNDECYL PHOSPHATIDYL CHOLINE ' non-polymer 106 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PLC
#
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
PLC O2P O OP -0.500 0.000 0.000 0.000
PLC P P P 0.000 -1.283 -0.586 0.459
PLC O1P O OP -0.500 -1.122 -1.110 1.837
PLC O4P O O2 0.000 -1.708 -1.786 -0.525
PLC C4 C CH2 0.000 -0.659 -2.755 -0.471
PLC H41 H H 0.000 -0.549 -3.114 0.555
PLC H42 H H 0.000 0.277 -2.297 -0.797
PLC C5 C CH2 0.000 -1.002 -3.930 -1.390
PLC H51 H H 0.000 -1.995 -4.308 -1.141
PLC H52 H H 0.000 -0.266 -4.725 -1.252
PLC N N NT 1.000 -0.982 -3.470 -2.817
PLC C8 C CH3 0.000 -2.459 -3.215 -2.755
PLC H83 H H 0.000 -2.989 -4.087 -3.048
PLC H82 H H 0.000 -2.739 -2.955 -1.765
PLC H81 H H 0.000 -2.715 -2.417 -3.408
PLC C7 C CH3 0.000 -0.472 -4.814 -3.244
PLC H73 H H 0.000 0.590 -4.818 -3.230
PLC H72 H H 0.000 -0.830 -5.563 -2.581
PLC H71 H H 0.000 -0.806 -5.032 -4.227
PLC C6 C CH3 0.000 -0.963 -3.010 -4.245
PLC H63 H H 0.000 -0.038 -2.534 -4.458
PLC H62 H H 0.000 -1.083 -3.842 -4.893
PLC H61 H H 0.000 -1.754 -2.323 -4.413
PLC O3P O O2 0.000 -2.426 0.547 0.446
PLC C1 C CH2 0.000 -1.993 1.580 1.334
PLC H11 H H 0.000 -1.040 1.984 0.985
PLC H12 H H 0.000 -1.866 1.167 2.337
PLC C2 C CH1 0.000 -3.040 2.695 1.368
PLC H2 H H 0.000 -2.680 3.494 2.032
PLC O2 O O2 -0.500 -4.325 2.157 1.922
PLC "C'" C C 0.000 -4.593 2.153 3.144
PLC "O'" O O -0.500 -3.771 2.614 3.966
PLC "C1'" C CH2 0.000 -5.906 1.594 3.626
PLC "H1'1" H H 0.000 -5.983 0.544 3.335
PLC "H1'2" H H 0.000 -6.728 2.155 3.176
PLC "C2'" C CH2 0.000 -5.982 1.709 5.149
PLC "H2'1" H H 0.000 -5.904 2.759 5.439
PLC "H2'2" H H 0.000 -5.160 1.147 5.598
PLC "C3'" C CH2 0.000 -7.316 1.142 5.638
PLC "H3'1" H H 0.000 -7.394 0.092 5.347
PLC "H3'2" H H 0.000 -8.137 1.704 5.188
PLC "C4'" C CH2 0.000 -7.391 1.258 7.162
PLC "H4'1" H H 0.000 -7.312 2.308 7.451
PLC "H4'2" H H 0.000 -6.569 0.696 7.610
PLC "C5'" C CH2 0.000 -8.725 0.690 7.652
PLC "H5'1" H H 0.000 -8.803 -0.359 7.361
PLC "H5'2" H H 0.000 -9.546 1.253 7.202
PLC "C6'" C CH2 0.000 -8.800 0.806 9.176
PLC "H6'1" H H 0.000 -8.722 1.857 9.465
PLC "H6'2" H H 0.000 -7.978 0.245 9.624
PLC "C7'" C CH2 0.000 -10.135 0.238 9.664
PLC "H7'1" H H 0.000 -10.211 -0.812 9.374
PLC "H7'2" H H 0.000 -10.956 0.800 9.214
PLC "C8'" C CH2 0.000 -10.210 0.354 11.188
PLC "H8'1" H H 0.000 -10.133 1.405 11.476
PLC "H8'2" H H 0.000 -9.387 -0.207 11.636
PLC "C9'" C CH2 0.000 -11.544 -0.214 11.678
PLC "H9'1" H H 0.000 -11.620 -1.264 11.387
PLC "H9'2" H H 0.000 -12.365 0.347 11.227
PLC "CA'" C CH2 0.000 -11.619 -0.098 13.201
PLC "HT'1" H H 0.000 -11.542 0.952 13.490
PLC "HT'2" H H 0.000 -10.797 -0.659 13.650
PLC "CB'" C CH3 0.000 -12.953 -0.666 13.690
PLC "HE'3" H H 0.000 -13.753 -0.123 13.256
PLC "HE'2" H H 0.000 -13.030 -1.686 13.411
PLC "HE'1" H H 0.000 -13.009 -0.587 14.746
PLC C3 C CH2 0.000 -3.217 3.273 -0.037
PLC H31 H H 0.000 -2.257 3.685 -0.354
PLC H32 H H 0.000 -3.955 4.075 0.020
PLC O3 O O2 -0.500 -3.671 2.242 -1.027
PLC CB C C 0.000 -3.876 2.501 -2.233
PLC OB O O -0.500 -3.704 3.663 -2.663
PLC C1B C CH2 0.000 -4.333 1.412 -3.170
PLC H1A1 H H 0.000 -5.284 1.007 -2.820
PLC H1A2 H H 0.000 -3.586 0.616 -3.193
PLC C2B C CH2 0.000 -4.509 1.989 -4.576
PLC H2A1 H H 0.000 -3.557 2.395 -4.924
PLC H2A2 H H 0.000 -5.256 2.786 -4.550
PLC C3B C CH2 0.000 -4.972 0.884 -5.527
PLC H3A1 H H 0.000 -5.924 0.479 -5.176
PLC H3A2 H H 0.000 -4.225 0.088 -5.550
PLC C4B C CH2 0.000 -5.149 1.462 -6.933
PLC H4A1 H H 0.000 -4.197 1.868 -7.280
PLC H4A2 H H 0.000 -5.895 2.258 -6.907
PLC C5B C CH2 0.000 -5.612 0.357 -7.885
PLC H5A1 H H 0.000 -6.563 -0.049 -7.534
PLC H5A2 H H 0.000 -4.864 -0.439 -7.908
PLC C6B C CH2 0.000 -5.788 0.933 -9.289
PLC H6A1 H H 0.000 -4.836 1.340 -9.637
PLC H6A2 H H 0.000 -6.535 1.730 -9.263
PLC C7B C CH2 0.000 -6.251 -0.171 -10.241
PLC H7A1 H H 0.000 -7.203 -0.576 -9.891
PLC H7A2 H H 0.000 -5.504 -0.966 -10.264
PLC C8B C CH2 0.000 -6.428 0.407 -11.647
PLC H8A1 H H 0.000 -5.475 0.813 -11.995
PLC H8A2 H H 0.000 -7.174 1.203 -11.622
PLC C9B C CH2 0.000 -6.891 -0.699 -12.598
PLC H9A1 H H 0.000 -7.842 -1.104 -12.248
PLC H9A2 H H 0.000 -6.144 -1.495 -12.621
PLC CAA C CH2 0.000 -7.067 -0.122 -14.004
PLC HTA1 H H 0.000 -6.115 0.284 -14.352
PLC HTA2 H H 0.000 -7.814 0.675 -13.978
PLC CBA C CH3 0.000 -7.530 -1.226 -14.955
PLC HEA3 H H 0.000 -7.654 -0.829 -15.930
PLC HEA2 H H 0.000 -6.807 -2.001 -14.981
PLC HEA1 H H 0.000 -8.455 -1.622 -14.618
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
PLC O2P n/a P START
PLC P O2P O3P .
PLC O1P P . .
PLC O4P P C4 .
PLC C4 O4P C5 .
PLC H41 C4 . .
PLC H42 C4 . .
PLC C5 C4 N .
PLC H51 C5 . .
PLC H52 C5 . .
PLC N C5 C6 .
PLC C8 N H81 .
PLC H83 C8 . .
PLC H82 C8 . .
PLC H81 C8 . .
PLC C7 N H71 .
PLC H73 C7 . .
PLC H72 C7 . .
PLC H71 C7 . .
PLC C6 N H61 .
PLC H63 C6 . .
PLC H62 C6 . .
PLC H61 C6 . .
PLC O3P P C1 .
PLC C1 O3P C2 .
PLC H11 C1 . .
PLC H12 C1 . .
PLC C2 C1 C3 .
PLC H2 C2 . .
PLC O2 C2 "C'" .
PLC "C'" O2 "C1'" .
PLC "O'" "C'" . .
PLC "C1'" "C'" "C2'" .
PLC "H1'1" "C1'" . .
PLC "H1'2" "C1'" . .
PLC "C2'" "C1'" "C3'" .
PLC "H2'1" "C2'" . .
PLC "H2'2" "C2'" . .
PLC "C3'" "C2'" "C4'" .
PLC "H3'1" "C3'" . .
PLC "H3'2" "C3'" . .
PLC "C4'" "C3'" "C5'" .
PLC "H4'1" "C4'" . .
PLC "H4'2" "C4'" . .
PLC "C5'" "C4'" "C6'" .
PLC "H5'1" "C5'" . .
PLC "H5'2" "C5'" . .
PLC "C6'" "C5'" "C7'" .
PLC "H6'1" "C6'" . .
PLC "H6'2" "C6'" . .
PLC "C7'" "C6'" "C8'" .
PLC "H7'1" "C7'" . .
PLC "H7'2" "C7'" . .
PLC "C8'" "C7'" "C9'" .
PLC "H8'1" "C8'" . .
PLC "H8'2" "C8'" . .
PLC "C9'" "C8'" "CA'" .
PLC "H9'1" "C9'" . .
PLC "H9'2" "C9'" . .
PLC "CA'" "C9'" "CB'" .
PLC "HT'1" "CA'" . .
PLC "HT'2" "CA'" . .
PLC "CB'" "CA'" "HE'1" .
PLC "HE'3" "CB'" . .
PLC "HE'2" "CB'" . .
PLC "HE'1" "CB'" . .
PLC C3 C2 O3 .
PLC H31 C3 . .
PLC H32 C3 . .
PLC O3 C3 CB .
PLC CB O3 C1B .
PLC OB CB . .
PLC C1B CB C2B .
PLC H1A1 C1B . .
PLC H1A2 C1B . .
PLC C2B C1B C3B .
PLC H2A1 C2B . .
PLC H2A2 C2B . .
PLC C3B C2B C4B .
PLC H3A1 C3B . .
PLC H3A2 C3B . .
PLC C4B C3B C5B .
PLC H4A1 C4B . .
PLC H4A2 C4B . .
PLC C5B C4B C6B .
PLC H5A1 C5B . .
PLC H5A2 C5B . .
PLC C6B C5B C7B .
PLC H6A1 C6B . .
PLC H6A2 C6B . .
PLC C7B C6B C8B .
PLC H7A1 C7B . .
PLC H7A2 C7B . .
PLC C8B C7B C9B .
PLC H8A1 C8B . .
PLC H8A2 C8B . .
PLC C9B C8B CAA .
PLC H9A1 C9B . .
PLC H9A2 C9B . .
PLC CAA C9B CBA .
PLC HTA1 CAA . .
PLC HTA2 CAA . .
PLC CBA CAA HEA1 .
PLC HEA3 CBA . .
PLC HEA2 CBA . .
PLC HEA1 CBA . END
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
PLC C2 C1 single 1.524 0.020
PLC C1 O3P single 1.426 0.020
PLC H11 C1 single 1.092 0.020
PLC H12 C1 single 1.092 0.020
PLC C3 C2 single 1.524 0.020
PLC O2 C2 single 1.426 0.020
PLC H2 C2 single 1.099 0.020
PLC O3 C3 single 1.426 0.020
PLC H31 C3 single 1.092 0.020
PLC H32 C3 single 1.092 0.020
PLC C5 C4 single 1.524 0.020
PLC C4 O4P single 1.426 0.020
PLC H41 C4 single 1.092 0.020
PLC H42 C4 single 1.092 0.020
PLC N C5 single 1.469 0.020
PLC H51 C5 single 1.092 0.020
PLC H52 C5 single 1.092 0.020
PLC C6 N single 1.469 0.020
PLC H61 C6 single 1.059 0.020
PLC H62 C6 single 1.059 0.020
PLC H63 C6 single 1.059 0.020
PLC C7 N single 1.469 0.020
PLC H71 C7 single 1.059 0.020
PLC H72 C7 single 1.059 0.020
PLC H73 C7 single 1.059 0.020
PLC C8 N single 1.469 0.020
PLC H81 C8 single 1.059 0.020
PLC H82 C8 single 1.059 0.020
PLC H83 C8 single 1.059 0.020
PLC "C1'" "C'" single 1.510 0.020
PLC "O'" "C'" deloc 1.220 0.020
PLC "C'" O2 deloc 1.454 0.020
PLC "C2'" "C1'" single 1.524 0.020
PLC "H1'1" "C1'" single 1.092 0.020
PLC "H1'2" "C1'" single 1.092 0.020
PLC "C3'" "C2'" single 1.524 0.020
PLC "H2'1" "C2'" single 1.092 0.020
PLC "H2'2" "C2'" single 1.092 0.020
PLC "C4'" "C3'" single 1.524 0.020
PLC "H3'1" "C3'" single 1.092 0.020
PLC "H3'2" "C3'" single 1.092 0.020
PLC "C5'" "C4'" single 1.524 0.020
PLC "H4'1" "C4'" single 1.092 0.020
PLC "H4'2" "C4'" single 1.092 0.020
PLC "C6'" "C5'" single 1.524 0.020
PLC "H5'1" "C5'" single 1.092 0.020
PLC "H5'2" "C5'" single 1.092 0.020
PLC "C7'" "C6'" single 1.524 0.020
PLC "H6'1" "C6'" single 1.092 0.020
PLC "H6'2" "C6'" single 1.092 0.020
PLC "C8'" "C7'" single 1.524 0.020
PLC "H7'1" "C7'" single 1.092 0.020
PLC "H7'2" "C7'" single 1.092 0.020
PLC "C9'" "C8'" single 1.524 0.020
PLC "H8'1" "C8'" single 1.092 0.020
PLC "H8'2" "C8'" single 1.092 0.020
PLC "CA'" "C9'" single 1.524 0.020
PLC "H9'1" "C9'" single 1.092 0.020
PLC "H9'2" "C9'" single 1.092 0.020
PLC "CB'" "CA'" single 1.513 0.020
PLC "HT'1" "CA'" single 1.092 0.020
PLC "HT'2" "CA'" single 1.092 0.020
PLC "HE'1" "CB'" single 1.059 0.020
PLC "HE'2" "CB'" single 1.059 0.020
PLC "HE'3" "CB'" single 1.059 0.020
PLC C1B CB single 1.510 0.020
PLC OB CB deloc 1.220 0.020
PLC CB O3 deloc 1.454 0.020
PLC C2B C1B single 1.524 0.020
PLC H1A1 C1B single 1.092 0.020
PLC H1A2 C1B single 1.092 0.020
PLC C3B C2B single 1.524 0.020
PLC H2A1 C2B single 1.092 0.020
PLC H2A2 C2B single 1.092 0.020
PLC C4B C3B single 1.524 0.020
PLC H3A1 C3B single 1.092 0.020
PLC H3A2 C3B single 1.092 0.020
PLC C5B C4B single 1.524 0.020
PLC H4A1 C4B single 1.092 0.020
PLC H4A2 C4B single 1.092 0.020
PLC C6B C5B single 1.524 0.020
PLC H5A1 C5B single 1.092 0.020
PLC H5A2 C5B single 1.092 0.020
PLC C7B C6B single 1.524 0.020
PLC H6A1 C6B single 1.092 0.020
PLC H6A2 C6B single 1.092 0.020
PLC C8B C7B single 1.524 0.020
PLC H7A1 C7B single 1.092 0.020
PLC H7A2 C7B single 1.092 0.020
PLC C9B C8B single 1.524 0.020
PLC H8A1 C8B single 1.092 0.020
PLC H8A2 C8B single 1.092 0.020
PLC CAA C9B single 1.524 0.020
PLC H9A1 C9B single 1.092 0.020
PLC H9A2 C9B single 1.092 0.020
PLC CBA CAA single 1.513 0.020
PLC HTA1 CAA single 1.092 0.020
PLC HTA2 CAA single 1.092 0.020
PLC HEA1 CBA single 1.059 0.020
PLC HEA2 CBA single 1.059 0.020
PLC HEA3 CBA single 1.059 0.020
PLC O1P P deloc 1.510 0.020
PLC P O2P deloc 1.510 0.020
PLC O3P P single 1.610 0.020
PLC O4P P single 1.610 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
PLC O2P P O1P 119.900 3.000
PLC O2P P O4P 108.200 3.000
PLC O2P P O3P 108.200 3.000
PLC O1P P O4P 108.200 3.000
PLC O1P P O3P 108.200 3.000
PLC O4P P O3P 102.600 3.000
PLC P O4P C4 120.500 3.000
PLC O4P C4 H41 109.470 3.000
PLC O4P C4 H42 109.470 3.000
PLC O4P C4 C5 109.470 3.000
PLC H41 C4 H42 107.900 3.000
PLC H41 C4 C5 109.470 3.000
PLC H42 C4 C5 109.470 3.000
PLC C4 C5 H51 109.470 3.000
PLC C4 C5 H52 109.470 3.000
PLC C4 C5 N 109.470 3.000
PLC H51 C5 H52 107.900 3.000
PLC H51 C5 N 109.470 3.000
PLC H52 C5 N 109.470 3.000
PLC C5 N C8 109.470 3.000
PLC C5 N C7 109.470 3.000
PLC C5 N C6 109.470 3.000
PLC C8 N C7 109.470 3.000
PLC C8 N C6 109.470 3.000
PLC C7 N C6 109.470 3.000
PLC N C8 H83 109.470 3.000
PLC N C8 H82 109.470 3.000
PLC N C8 H81 109.470 3.000
PLC H83 C8 H82 109.470 3.000
PLC H83 C8 H81 109.470 3.000
PLC H82 C8 H81 109.470 3.000
PLC N C7 H73 109.470 3.000
PLC N C7 H72 109.470 3.000
PLC N C7 H71 109.470 3.000
PLC H73 C7 H72 109.470 3.000
PLC H73 C7 H71 109.470 3.000
PLC H72 C7 H71 109.470 3.000
PLC N C6 H63 109.470 3.000
PLC N C6 H62 109.470 3.000
PLC N C6 H61 109.470 3.000
PLC H63 C6 H62 109.470 3.000
PLC H63 C6 H61 109.470 3.000
PLC H62 C6 H61 109.470 3.000
PLC P O3P C1 120.500 3.000
PLC O3P C1 H11 109.470 3.000
PLC O3P C1 H12 109.470 3.000
PLC O3P C1 C2 109.470 3.000
PLC H11 C1 H12 107.900 3.000
PLC H11 C1 C2 109.470 3.000
PLC H12 C1 C2 109.470 3.000
PLC C1 C2 H2 108.340 3.000
PLC C1 C2 O2 109.470 3.000
PLC C1 C2 C3 109.470 3.000
PLC H2 C2 O2 109.470 3.000
PLC H2 C2 C3 108.340 3.000
PLC O2 C2 C3 109.470 3.000
PLC C2 O2 "C'" 111.800 3.000
PLC O2 "C'" "O'" 119.000 3.000
PLC O2 "C'" "C1'" 120.000 3.000
PLC "O'" "C'" "C1'" 120.500 3.000
PLC "C'" "C1'" "H1'1" 109.470 3.000
PLC "C'" "C1'" "H1'2" 109.470 3.000
PLC "C'" "C1'" "C2'" 109.470 3.000
PLC "H1'1" "C1'" "H1'2" 107.900 3.000
PLC "H1'1" "C1'" "C2'" 109.470 3.000
PLC "H1'2" "C1'" "C2'" 109.470 3.000
PLC "C1'" "C2'" "H2'1" 109.470 3.000
PLC "C1'" "C2'" "H2'2" 109.470 3.000
PLC "C1'" "C2'" "C3'" 111.000 3.000
PLC "H2'1" "C2'" "H2'2" 107.900 3.000
PLC "H2'1" "C2'" "C3'" 109.470 3.000
PLC "H2'2" "C2'" "C3'" 109.470 3.000
PLC "C2'" "C3'" "H3'1" 109.470 3.000
PLC "C2'" "C3'" "H3'2" 109.470 3.000
PLC "C2'" "C3'" "C4'" 111.000 3.000
PLC "H3'1" "C3'" "H3'2" 107.900 3.000
PLC "H3'1" "C3'" "C4'" 109.470 3.000
PLC "H3'2" "C3'" "C4'" 109.470 3.000
PLC "C3'" "C4'" "H4'1" 109.470 3.000
PLC "C3'" "C4'" "H4'2" 109.470 3.000
PLC "C3'" "C4'" "C5'" 111.000 3.000
PLC "H4'1" "C4'" "H4'2" 107.900 3.000
PLC "H4'1" "C4'" "C5'" 109.470 3.000
PLC "H4'2" "C4'" "C5'" 109.470 3.000
PLC "C4'" "C5'" "H5'1" 109.470 3.000
PLC "C4'" "C5'" "H5'2" 109.470 3.000
PLC "C4'" "C5'" "C6'" 111.000 3.000
PLC "H5'1" "C5'" "H5'2" 107.900 3.000
PLC "H5'1" "C5'" "C6'" 109.470 3.000
PLC "H5'2" "C5'" "C6'" 109.470 3.000
PLC "C5'" "C6'" "H6'1" 109.470 3.000
PLC "C5'" "C6'" "H6'2" 109.470 3.000
PLC "C5'" "C6'" "C7'" 111.000 3.000
PLC "H6'1" "C6'" "H6'2" 107.900 3.000
PLC "H6'1" "C6'" "C7'" 109.470 3.000
PLC "H6'2" "C6'" "C7'" 109.470 3.000
PLC "C6'" "C7'" "H7'1" 109.470 3.000
PLC "C6'" "C7'" "H7'2" 109.470 3.000
PLC "C6'" "C7'" "C8'" 111.000 3.000
PLC "H7'1" "C7'" "H7'2" 107.900 3.000
PLC "H7'1" "C7'" "C8'" 109.470 3.000
PLC "H7'2" "C7'" "C8'" 109.470 3.000
PLC "C7'" "C8'" "H8'1" 109.470 3.000
PLC "C7'" "C8'" "H8'2" 109.470 3.000
PLC "C7'" "C8'" "C9'" 111.000 3.000
PLC "H8'1" "C8'" "H8'2" 107.900 3.000
PLC "H8'1" "C8'" "C9'" 109.470 3.000
PLC "H8'2" "C8'" "C9'" 109.470 3.000
PLC "C8'" "C9'" "H9'1" 109.470 3.000
PLC "C8'" "C9'" "H9'2" 109.470 3.000
PLC "C8'" "C9'" "CA'" 111.000 3.000
PLC "H9'1" "C9'" "H9'2" 107.900 3.000
PLC "H9'1" "C9'" "CA'" 109.470 3.000
PLC "H9'2" "C9'" "CA'" 109.470 3.000
PLC "C9'" "CA'" "HT'1" 109.470 3.000
PLC "C9'" "CA'" "HT'2" 109.470 3.000
PLC "C9'" "CA'" "CB'" 111.000 3.000
PLC "HT'1" "CA'" "HT'2" 107.900 3.000
PLC "HT'1" "CA'" "CB'" 109.470 3.000
PLC "HT'2" "CA'" "CB'" 109.470 3.000
PLC "CA'" "CB'" "HE'3" 109.470 3.000
PLC "CA'" "CB'" "HE'2" 109.470 3.000
PLC "CA'" "CB'" "HE'1" 109.470 3.000
PLC "HE'3" "CB'" "HE'2" 109.470 3.000
PLC "HE'3" "CB'" "HE'1" 109.470 3.000
PLC "HE'2" "CB'" "HE'1" 109.470 3.000
PLC C2 C3 H31 109.470 3.000
PLC C2 C3 H32 109.470 3.000
PLC C2 C3 O3 109.470 3.000
PLC H31 C3 H32 107.900 3.000
PLC H31 C3 O3 109.470 3.000
PLC H32 C3 O3 109.470 3.000
PLC C3 O3 CB 120.000 3.000
PLC O3 CB OB 119.000 3.000
PLC O3 CB C1B 120.000 3.000
PLC OB CB C1B 120.500 3.000
PLC CB C1B H1A1 109.470 3.000
PLC CB C1B H1A2 109.470 3.000
PLC CB C1B C2B 109.470 3.000
PLC H1A1 C1B H1A2 107.900 3.000
PLC H1A1 C1B C2B 109.470 3.000
PLC H1A2 C1B C2B 109.470 3.000
PLC C1B C2B H2A1 109.470 3.000
PLC C1B C2B H2A2 109.470 3.000
PLC C1B C2B C3B 111.000 3.000
PLC H2A1 C2B H2A2 107.900 3.000
PLC H2A1 C2B C3B 109.470 3.000
PLC H2A2 C2B C3B 109.470 3.000
PLC C2B C3B H3A1 109.470 3.000
PLC C2B C3B H3A2 109.470 3.000
PLC C2B C3B C4B 111.000 3.000
PLC H3A1 C3B H3A2 107.900 3.000
PLC H3A1 C3B C4B 109.470 3.000
PLC H3A2 C3B C4B 109.470 3.000
PLC C3B C4B H4A1 109.470 3.000
PLC C3B C4B H4A2 109.470 3.000
PLC C3B C4B C5B 111.000 3.000
PLC H4A1 C4B H4A2 107.900 3.000
PLC H4A1 C4B C5B 109.470 3.000
PLC H4A2 C4B C5B 109.470 3.000
PLC C4B C5B H5A1 109.470 3.000
PLC C4B C5B H5A2 109.470 3.000
PLC C4B C5B C6B 111.000 3.000
PLC H5A1 C5B H5A2 107.900 3.000
PLC H5A1 C5B C6B 109.470 3.000
PLC H5A2 C5B C6B 109.470 3.000
PLC C5B C6B H6A1 109.470 3.000
PLC C5B C6B H6A2 109.470 3.000
PLC C5B C6B C7B 111.000 3.000
PLC H6A1 C6B H6A2 107.900 3.000
PLC H6A1 C6B C7B 109.470 3.000
PLC H6A2 C6B C7B 109.470 3.000
PLC C6B C7B H7A1 109.470 3.000
PLC C6B C7B H7A2 109.470 3.000
PLC C6B C7B C8B 111.000 3.000
PLC H7A1 C7B H7A2 107.900 3.000
PLC H7A1 C7B C8B 109.470 3.000
PLC H7A2 C7B C8B 109.470 3.000
PLC C7B C8B H8A1 109.470 3.000
PLC C7B C8B H8A2 109.470 3.000
PLC C7B C8B C9B 111.000 3.000
PLC H8A1 C8B H8A2 107.900 3.000
PLC H8A1 C8B C9B 109.470 3.000
PLC H8A2 C8B C9B 109.470 3.000
PLC C8B C9B H9A1 109.470 3.000
PLC C8B C9B H9A2 109.470 3.000
PLC C8B C9B CAA 111.000 3.000
PLC H9A1 C9B H9A2 107.900 3.000
PLC H9A1 C9B CAA 109.470 3.000
PLC H9A2 C9B CAA 109.470 3.000
PLC C9B CAA HTA1 109.470 3.000
PLC C9B CAA HTA2 109.470 3.000
PLC C9B CAA CBA 111.000 3.000
PLC HTA1 CAA HTA2 107.900 3.000
PLC HTA1 CAA CBA 109.470 3.000
PLC HTA2 CAA CBA 109.470 3.000
PLC CAA CBA HEA3 109.470 3.000
PLC CAA CBA HEA2 109.470 3.000
PLC CAA CBA HEA1 109.470 3.000
PLC HEA3 CBA HEA2 109.470 3.000
PLC HEA3 CBA HEA1 109.470 3.000
PLC HEA2 CBA HEA1 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
PLC var_1 O2P P O4P C4 60.015 20.000 1
PLC var_2 P O4P C4 C5 -179.987 20.000 1
PLC var_3 O4P C4 C5 N 67.072 20.000 3
PLC var_4 C4 C5 N C6 132.028 20.000 1
PLC var_5 C5 N C8 H81 149.726 20.000 1
PLC var_6 C5 N C7 H71 150.043 20.000 1
PLC var_7 C5 N C6 H61 -33.874 20.000 1
PLC var_8 O2P P O3P C1 -60.024 20.000 1
PLC var_9 P O3P C1 C2 179.966 20.000 1
PLC var_10 O3P C1 C2 C3 -60.000 20.000 3
PLC var_11 C1 C2 O2 "C'" 88.885 20.000 1
PLC var_12 C2 O2 "C'" "C1'" -179.967 20.000 1
PLC var_13 O2 "C'" "C1'" "C2'" 179.995 20.000 3
PLC var_14 "C'" "C1'" "C2'" "C3'" 179.944 20.000 3
PLC var_15 "C1'" "C2'" "C3'" "C4'" -179.993 20.000 3
PLC var_16 "C2'" "C3'" "C4'" "C5'" 179.998 20.000 3
PLC var_17 "C3'" "C4'" "C5'" "C6'" 180.000 20.000 3
PLC var_18 "C4'" "C5'" "C6'" "C7'" -179.967 20.000 3
PLC var_19 "C5'" "C6'" "C7'" "C8'" -179.976 20.000 3
PLC var_20 "C6'" "C7'" "C8'" "C9'" -179.978 20.000 3
PLC var_21 "C7'" "C8'" "C9'" "CA'" 180.000 20.000 3
PLC var_22 "C8'" "C9'" "CA'" "CB'" -179.998 20.000 3
PLC var_23 "C9'" "CA'" "CB'" "HE'1" -179.995 20.000 3
PLC var_24 C1 C2 C3 O3 59.977 20.000 3
PLC var_25 C2 C3 O3 CB -179.964 20.000 1
PLC var_26 C3 O3 CB C1B -179.970 20.000 1
PLC var_27 O3 CB C1B C2B 179.976 20.000 3
PLC var_28 CB C1B C2B C3B 179.992 20.000 3
PLC var_29 C1B C2B C3B C4B 180.000 20.000 3
PLC var_30 C2B C3B C4B C5B 179.983 20.000 3
PLC var_31 C3B C4B C5B C6B 179.983 20.000 3
PLC var_32 C4B C5B C6B C7B -180.000 20.000 3
PLC var_33 C5B C6B C7B C8B -179.983 20.000 3
PLC var_34 C6B C7B C8B C9B -179.984 20.000 3
PLC var_35 C7B C8B C9B CAA 180.000 20.000 3
PLC var_36 C8B C9B CAA CBA -180.000 20.000 3
PLC var_37 C9B CAA CBA HEA1 59.970 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
PLC chir_01 C2 C1 C3 O2 negativ
PLC chir_02 N C5 C6 C7 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
PLC plan-1 "C'" 0.020
PLC plan-1 "C1'" 0.020
PLC plan-1 "O'" 0.020
PLC plan-1 O2 0.020
PLC plan-2 CB 0.020
PLC plan-2 C1B 0.020
PLC plan-2 OB 0.020
PLC plan-2 O3 0.020
# ------------------------------------------------------
|
