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
|
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
LP3 LP3 '"(7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-' non-polymer 89 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LP3
#
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
LP3 O2P O OP -0.500 0.000 0.000 0.000
LP3 P P P 0.000 -0.196 -1.189 -0.864
LP3 O1P O OP -0.500 -0.119 -0.783 -2.289
LP3 O4P O O2 0.000 0.952 -2.274 -0.552
LP3 C4 C CH2 0.000 2.206 -1.608 -0.720
LP3 H41 H H 0.000 2.267 -0.768 -0.025
LP3 H42 H H 0.000 2.288 -1.239 -1.744
LP3 C5 C CH2 0.000 3.345 -2.589 -0.437
LP3 H51 H H 0.000 3.197 -3.044 0.545
LP3 H52 H H 0.000 4.297 -2.054 -0.449
LP3 N N NT 1.000 3.358 -3.636 -1.466
LP3 C8 C CH3 0.000 2.133 -4.441 -1.361
LP3 H83 H H 0.000 2.224 -5.304 -1.969
LP3 H82 H H 0.000 1.987 -4.734 -0.354
LP3 H81 H H 0.000 1.304 -3.867 -1.685
LP3 C7 C CH3 0.000 4.530 -4.500 -1.272
LP3 H73 H H 0.000 4.539 -5.254 -2.015
LP3 H72 H H 0.000 5.412 -3.919 -1.348
LP3 H71 H H 0.000 4.483 -4.949 -0.314
LP3 C6 C CH3 0.000 3.422 -3.015 -2.796
LP3 H63 H H 0.000 3.432 -3.770 -3.538
LP3 H62 H H 0.000 2.577 -2.393 -2.936
LP3 H61 H H 0.000 4.305 -2.434 -2.872
LP3 O3P O O2 0.000 -1.640 -1.836 -0.567
LP3 C1 C CH2 0.000 -2.604 -0.796 -0.747
LP3 H11 H H 0.000 -2.548 -0.422 -1.772
LP3 H12 H H 0.000 -2.393 0.019 -0.052
LP3 C2 C CH1 0.000 -4.006 -1.348 -0.480
LP3 H2 H H 0.000 -4.036 -1.804 0.520
LP3 O2 O OH1 0.000 -4.325 -2.334 -1.463
LP3 HO2 H H 0.000 -4.300 -1.932 -2.342
LP3 C3 C CH2 0.000 -5.023 -0.208 -0.550
LP3 H31 H H 0.000 -5.025 0.178 -1.572
LP3 H32 H H 0.000 -4.696 0.577 0.134
LP3 O3 O O2 -0.500 -6.407 -0.651 -0.179
LP3 C11 C C 0.000 -7.391 0.121 -0.170
LP3 O11 O O -0.500 -7.245 1.324 -0.479
LP3 C12 C CH2 0.000 -8.754 -0.398 0.214
LP3 H121 H H 0.000 -8.718 -0.794 1.231
LP3 H122 H H 0.000 -9.047 -1.193 -0.475
LP3 C13 C CH2 0.000 -9.772 0.742 0.144
LP3 H131 H H 0.000 -9.805 1.137 -0.874
LP3 H132 H H 0.000 -9.476 1.536 0.832
LP3 C14 C CH2 0.000 -11.154 0.215 0.533
LP3 H141 H H 0.000 -11.118 -0.181 1.550
LP3 H142 H H 0.000 -11.448 -0.579 -0.156
LP3 C15 C CH2 0.000 -12.172 1.355 0.464
LP3 H151 H H 0.000 -12.206 1.751 -0.553
LP3 H152 H H 0.000 -11.876 2.149 1.153
LP3 C16 C CH2 0.000 -13.555 0.829 0.854
LP3 H161 H H 0.000 -13.520 0.433 1.871
LP3 H162 H H 0.000 -13.849 0.034 0.165
LP3 C17 C CH2 0.000 -14.573 1.969 0.784
LP3 H171 H H 0.000 -14.606 2.364 -0.234
LP3 H172 H H 0.000 -14.277 2.763 1.472
LP3 C18 C CH2 0.000 -15.956 1.442 1.174
LP3 H181 H H 0.000 -15.920 1.046 2.191
LP3 H182 H H 0.000 -16.249 0.647 0.485
LP3 C19 C CH2 0.000 -16.974 2.582 1.103
LP3 H191 H H 0.000 -17.008 2.978 0.086
LP3 H192 H H 0.000 -16.679 3.377 1.792
LP3 C20 C CH2 0.000 -18.357 2.055 1.493
LP3 H201 H H 0.000 -18.321 1.659 2.510
LP3 H202 H H 0.000 -18.650 1.260 0.804
LP3 C21 C CH2 0.000 -19.375 3.194 1.423
LP3 H211 H H 0.000 -19.408 3.590 0.405
LP3 H212 H H 0.000 -19.079 3.989 2.111
LP3 C22 C CH2 0.000 -20.758 2.668 1.813
LP3 H221 H H 0.000 -20.722 2.272 2.830
LP3 H222 H H 0.000 -21.051 1.873 1.124
LP3 C23 C CH2 0.000 -21.776 3.808 1.742
LP3 H231 H H 0.000 -21.810 4.203 0.725
LP3 H232 H H 0.000 -21.481 4.602 2.431
LP3 C24 C CH2 0.000 -23.158 3.281 2.132
LP3 H241 H H 0.000 -23.123 2.885 3.149
LP3 H242 H H 0.000 -23.452 2.487 1.443
LP3 C25 C CH2 0.000 -24.177 4.421 2.063
LP3 H251 H H 0.000 -24.210 4.818 1.046
LP3 H252 H H 0.000 -23.882 5.215 2.752
LP3 C26 C CH2 0.000 -25.559 3.894 2.452
LP3 H261 H H 0.000 -25.524 3.497 3.468
LP3 H262 H H 0.000 -25.852 3.100 1.762
LP3 C27 C CH2 0.000 -26.578 5.034 2.382
LP3 H271 H H 0.000 -26.611 5.430 1.365
LP3 H272 H H 0.000 -26.281 5.828 3.071
LP3 C28 C CH3 0.000 -27.960 4.507 2.772
LP3 H283 H H 0.000 -28.250 3.736 2.105
LP3 H282 H H 0.000 -27.931 4.123 3.760
LP3 H281 H H 0.000 -28.669 5.295 2.725
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
LP3 O2P n/a P START
LP3 P O2P O3P .
LP3 O1P P . .
LP3 O4P P C4 .
LP3 C4 O4P C5 .
LP3 H41 C4 . .
LP3 H42 C4 . .
LP3 C5 C4 N .
LP3 H51 C5 . .
LP3 H52 C5 . .
LP3 N C5 C6 .
LP3 C8 N H81 .
LP3 H83 C8 . .
LP3 H82 C8 . .
LP3 H81 C8 . .
LP3 C7 N H71 .
LP3 H73 C7 . .
LP3 H72 C7 . .
LP3 H71 C7 . .
LP3 C6 N H61 .
LP3 H63 C6 . .
LP3 H62 C6 . .
LP3 H61 C6 . .
LP3 O3P P C1 .
LP3 C1 O3P C2 .
LP3 H11 C1 . .
LP3 H12 C1 . .
LP3 C2 C1 C3 .
LP3 H2 C2 . .
LP3 O2 C2 HO2 .
LP3 HO2 O2 . .
LP3 C3 C2 O3 .
LP3 H31 C3 . .
LP3 H32 C3 . .
LP3 O3 C3 C11 .
LP3 C11 O3 C12 .
LP3 O11 C11 . .
LP3 C12 C11 C13 .
LP3 H121 C12 . .
LP3 H122 C12 . .
LP3 C13 C12 C14 .
LP3 H131 C13 . .
LP3 H132 C13 . .
LP3 C14 C13 C15 .
LP3 H141 C14 . .
LP3 H142 C14 . .
LP3 C15 C14 C16 .
LP3 H151 C15 . .
LP3 H152 C15 . .
LP3 C16 C15 C17 .
LP3 H161 C16 . .
LP3 H162 C16 . .
LP3 C17 C16 C18 .
LP3 H171 C17 . .
LP3 H172 C17 . .
LP3 C18 C17 C19 .
LP3 H181 C18 . .
LP3 H182 C18 . .
LP3 C19 C18 C20 .
LP3 H191 C19 . .
LP3 H192 C19 . .
LP3 C20 C19 C21 .
LP3 H201 C20 . .
LP3 H202 C20 . .
LP3 C21 C20 C22 .
LP3 H211 C21 . .
LP3 H212 C21 . .
LP3 C22 C21 C23 .
LP3 H221 C22 . .
LP3 H222 C22 . .
LP3 C23 C22 C24 .
LP3 H231 C23 . .
LP3 H232 C23 . .
LP3 C24 C23 C25 .
LP3 H241 C24 . .
LP3 H242 C24 . .
LP3 C25 C24 C26 .
LP3 H251 C25 . .
LP3 H252 C25 . .
LP3 C26 C25 C27 .
LP3 H261 C26 . .
LP3 H262 C26 . .
LP3 C27 C26 C28 .
LP3 H271 C27 . .
LP3 H272 C27 . .
LP3 C28 C27 H281 .
LP3 H283 C28 . .
LP3 H282 C28 . .
LP3 H281 C28 . 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
LP3 C2 C1 single 1.524 0.020
LP3 C1 O3P single 1.426 0.020
LP3 H11 C1 single 1.092 0.020
LP3 H12 C1 single 1.092 0.020
LP3 C3 C2 single 1.524 0.020
LP3 O2 C2 single 1.432 0.020
LP3 H2 C2 single 1.099 0.020
LP3 O3 C3 single 1.426 0.020
LP3 H31 C3 single 1.092 0.020
LP3 H32 C3 single 1.092 0.020
LP3 C5 C4 single 1.524 0.020
LP3 C4 O4P single 1.426 0.020
LP3 H41 C4 single 1.092 0.020
LP3 H42 C4 single 1.092 0.020
LP3 N C5 single 1.469 0.020
LP3 H51 C5 single 1.092 0.020
LP3 H52 C5 single 1.092 0.020
LP3 C6 N single 1.469 0.020
LP3 H61 C6 single 1.059 0.020
LP3 H62 C6 single 1.059 0.020
LP3 H63 C6 single 1.059 0.020
LP3 C7 N single 1.469 0.020
LP3 H71 C7 single 1.059 0.020
LP3 H72 C7 single 1.059 0.020
LP3 H73 C7 single 1.059 0.020
LP3 C8 N single 1.469 0.020
LP3 H81 C8 single 1.059 0.020
LP3 H82 C8 single 1.059 0.020
LP3 H83 C8 single 1.059 0.020
LP3 C12 C11 single 1.510 0.020
LP3 C11 O3 deloc 1.454 0.020
LP3 O11 C11 deloc 1.220 0.020
LP3 C13 C12 single 1.524 0.020
LP3 H121 C12 single 1.092 0.020
LP3 H122 C12 single 1.092 0.020
LP3 C14 C13 single 1.524 0.020
LP3 H131 C13 single 1.092 0.020
LP3 H132 C13 single 1.092 0.020
LP3 C15 C14 single 1.524 0.020
LP3 H141 C14 single 1.092 0.020
LP3 H142 C14 single 1.092 0.020
LP3 C16 C15 single 1.524 0.020
LP3 H151 C15 single 1.092 0.020
LP3 H152 C15 single 1.092 0.020
LP3 C17 C16 single 1.524 0.020
LP3 H161 C16 single 1.092 0.020
LP3 H162 C16 single 1.092 0.020
LP3 C18 C17 single 1.524 0.020
LP3 H171 C17 single 1.092 0.020
LP3 H172 C17 single 1.092 0.020
LP3 C19 C18 single 1.524 0.020
LP3 H181 C18 single 1.092 0.020
LP3 H182 C18 single 1.092 0.020
LP3 C20 C19 single 1.524 0.020
LP3 H191 C19 single 1.092 0.020
LP3 H192 C19 single 1.092 0.020
LP3 C21 C20 single 1.524 0.020
LP3 H201 C20 single 1.092 0.020
LP3 H202 C20 single 1.092 0.020
LP3 C22 C21 single 1.524 0.020
LP3 H211 C21 single 1.092 0.020
LP3 H212 C21 single 1.092 0.020
LP3 C23 C22 single 1.524 0.020
LP3 H221 C22 single 1.092 0.020
LP3 H222 C22 single 1.092 0.020
LP3 C24 C23 single 1.524 0.020
LP3 H231 C23 single 1.092 0.020
LP3 H232 C23 single 1.092 0.020
LP3 C25 C24 single 1.524 0.020
LP3 H241 C24 single 1.092 0.020
LP3 H242 C24 single 1.092 0.020
LP3 C26 C25 single 1.524 0.020
LP3 H251 C25 single 1.092 0.020
LP3 H252 C25 single 1.092 0.020
LP3 C27 C26 single 1.524 0.020
LP3 H261 C26 single 1.092 0.020
LP3 H262 C26 single 1.092 0.020
LP3 C28 C27 single 1.513 0.020
LP3 H271 C27 single 1.092 0.020
LP3 H272 C27 single 1.092 0.020
LP3 H281 C28 single 1.059 0.020
LP3 H282 C28 single 1.059 0.020
LP3 H283 C28 single 1.059 0.020
LP3 HO2 O2 single 0.967 0.020
LP3 O1P P deloc 1.510 0.020
LP3 P O2P deloc 1.510 0.020
LP3 O3P P single 1.610 0.020
LP3 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
LP3 O2P P O1P 119.900 3.000
LP3 O2P P O4P 108.200 3.000
LP3 O2P P O3P 108.200 3.000
LP3 O1P P O4P 108.200 3.000
LP3 O1P P O3P 108.200 3.000
LP3 O4P P O3P 102.600 3.000
LP3 P O4P C4 120.500 3.000
LP3 O4P C4 H41 109.470 3.000
LP3 O4P C4 H42 109.470 3.000
LP3 O4P C4 C5 109.470 3.000
LP3 H41 C4 H42 107.900 3.000
LP3 H41 C4 C5 109.470 3.000
LP3 H42 C4 C5 109.470 3.000
LP3 C4 C5 H51 109.470 3.000
LP3 C4 C5 H52 109.470 3.000
LP3 C4 C5 N 109.470 3.000
LP3 H51 C5 H52 107.900 3.000
LP3 H51 C5 N 109.470 3.000
LP3 H52 C5 N 109.470 3.000
LP3 C5 N C8 109.470 3.000
LP3 C5 N C7 109.470 3.000
LP3 C5 N C6 109.470 3.000
LP3 C8 N C7 109.470 3.000
LP3 C8 N C6 109.470 3.000
LP3 C7 N C6 109.470 3.000
LP3 N C8 H83 109.470 3.000
LP3 N C8 H82 109.470 3.000
LP3 N C8 H81 109.470 3.000
LP3 H83 C8 H82 109.470 3.000
LP3 H83 C8 H81 109.470 3.000
LP3 H82 C8 H81 109.470 3.000
LP3 N C7 H73 109.470 3.000
LP3 N C7 H72 109.470 3.000
LP3 N C7 H71 109.470 3.000
LP3 H73 C7 H72 109.470 3.000
LP3 H73 C7 H71 109.470 3.000
LP3 H72 C7 H71 109.470 3.000
LP3 N C6 H63 109.470 3.000
LP3 N C6 H62 109.470 3.000
LP3 N C6 H61 109.470 3.000
LP3 H63 C6 H62 109.470 3.000
LP3 H63 C6 H61 109.470 3.000
LP3 H62 C6 H61 109.470 3.000
LP3 P O3P C1 120.500 3.000
LP3 O3P C1 H11 109.470 3.000
LP3 O3P C1 H12 109.470 3.000
LP3 O3P C1 C2 109.470 3.000
LP3 H11 C1 H12 107.900 3.000
LP3 H11 C1 C2 109.470 3.000
LP3 H12 C1 C2 109.470 3.000
LP3 C1 C2 H2 108.340 3.000
LP3 C1 C2 O2 109.470 3.000
LP3 C1 C2 C3 109.470 3.000
LP3 H2 C2 O2 109.470 3.000
LP3 H2 C2 C3 108.340 3.000
LP3 O2 C2 C3 109.470 3.000
LP3 C2 O2 HO2 109.470 3.000
LP3 C2 C3 H31 109.470 3.000
LP3 C2 C3 H32 109.470 3.000
LP3 C2 C3 O3 109.470 3.000
LP3 H31 C3 H32 107.900 3.000
LP3 H31 C3 O3 109.470 3.000
LP3 H32 C3 O3 109.470 3.000
LP3 C3 O3 C11 120.000 3.000
LP3 O3 C11 O11 119.000 3.000
LP3 O3 C11 C12 120.000 3.000
LP3 O11 C11 C12 120.500 3.000
LP3 C11 C12 H121 109.470 3.000
LP3 C11 C12 H122 109.470 3.000
LP3 C11 C12 C13 109.470 3.000
LP3 H121 C12 H122 107.900 3.000
LP3 H121 C12 C13 109.470 3.000
LP3 H122 C12 C13 109.470 3.000
LP3 C12 C13 H131 109.470 3.000
LP3 C12 C13 H132 109.470 3.000
LP3 C12 C13 C14 111.000 3.000
LP3 H131 C13 H132 107.900 3.000
LP3 H131 C13 C14 109.470 3.000
LP3 H132 C13 C14 109.470 3.000
LP3 C13 C14 H141 109.470 3.000
LP3 C13 C14 H142 109.470 3.000
LP3 C13 C14 C15 111.000 3.000
LP3 H141 C14 H142 107.900 3.000
LP3 H141 C14 C15 109.470 3.000
LP3 H142 C14 C15 109.470 3.000
LP3 C14 C15 H151 109.470 3.000
LP3 C14 C15 H152 109.470 3.000
LP3 C14 C15 C16 111.000 3.000
LP3 H151 C15 H152 107.900 3.000
LP3 H151 C15 C16 109.470 3.000
LP3 H152 C15 C16 109.470 3.000
LP3 C15 C16 H161 109.470 3.000
LP3 C15 C16 H162 109.470 3.000
LP3 C15 C16 C17 111.000 3.000
LP3 H161 C16 H162 107.900 3.000
LP3 H161 C16 C17 109.470 3.000
LP3 H162 C16 C17 109.470 3.000
LP3 C16 C17 H171 109.470 3.000
LP3 C16 C17 H172 109.470 3.000
LP3 C16 C17 C18 111.000 3.000
LP3 H171 C17 H172 107.900 3.000
LP3 H171 C17 C18 109.470 3.000
LP3 H172 C17 C18 109.470 3.000
LP3 C17 C18 H181 109.470 3.000
LP3 C17 C18 H182 109.470 3.000
LP3 C17 C18 C19 111.000 3.000
LP3 H181 C18 H182 107.900 3.000
LP3 H181 C18 C19 109.470 3.000
LP3 H182 C18 C19 109.470 3.000
LP3 C18 C19 H191 109.470 3.000
LP3 C18 C19 H192 109.470 3.000
LP3 C18 C19 C20 111.000 3.000
LP3 H191 C19 H192 107.900 3.000
LP3 H191 C19 C20 109.470 3.000
LP3 H192 C19 C20 109.470 3.000
LP3 C19 C20 H201 109.470 3.000
LP3 C19 C20 H202 109.470 3.000
LP3 C19 C20 C21 111.000 3.000
LP3 H201 C20 H202 107.900 3.000
LP3 H201 C20 C21 109.470 3.000
LP3 H202 C20 C21 109.470 3.000
LP3 C20 C21 H211 109.470 3.000
LP3 C20 C21 H212 109.470 3.000
LP3 C20 C21 C22 111.000 3.000
LP3 H211 C21 H212 107.900 3.000
LP3 H211 C21 C22 109.470 3.000
LP3 H212 C21 C22 109.470 3.000
LP3 C21 C22 H221 109.470 3.000
LP3 C21 C22 H222 109.470 3.000
LP3 C21 C22 C23 111.000 3.000
LP3 H221 C22 H222 107.900 3.000
LP3 H221 C22 C23 109.470 3.000
LP3 H222 C22 C23 109.470 3.000
LP3 C22 C23 H231 109.470 3.000
LP3 C22 C23 H232 109.470 3.000
LP3 C22 C23 C24 111.000 3.000
LP3 H231 C23 H232 107.900 3.000
LP3 H231 C23 C24 109.470 3.000
LP3 H232 C23 C24 109.470 3.000
LP3 C23 C24 H241 109.470 3.000
LP3 C23 C24 H242 109.470 3.000
LP3 C23 C24 C25 111.000 3.000
LP3 H241 C24 H242 107.900 3.000
LP3 H241 C24 C25 109.470 3.000
LP3 H242 C24 C25 109.470 3.000
LP3 C24 C25 H251 109.470 3.000
LP3 C24 C25 H252 109.470 3.000
LP3 C24 C25 C26 111.000 3.000
LP3 H251 C25 H252 107.900 3.000
LP3 H251 C25 C26 109.470 3.000
LP3 H252 C25 C26 109.470 3.000
LP3 C25 C26 H261 109.470 3.000
LP3 C25 C26 H262 109.470 3.000
LP3 C25 C26 C27 111.000 3.000
LP3 H261 C26 H262 107.900 3.000
LP3 H261 C26 C27 109.470 3.000
LP3 H262 C26 C27 109.470 3.000
LP3 C26 C27 H271 109.470 3.000
LP3 C26 C27 H272 109.470 3.000
LP3 C26 C27 C28 111.000 3.000
LP3 H271 C27 H272 107.900 3.000
LP3 H271 C27 C28 109.470 3.000
LP3 H272 C27 C28 109.470 3.000
LP3 C27 C28 H283 109.470 3.000
LP3 C27 C28 H282 109.470 3.000
LP3 C27 C28 H281 109.470 3.000
LP3 H283 C28 H282 109.470 3.000
LP3 H283 C28 H281 109.470 3.000
LP3 H282 C28 H281 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
LP3 var_1 O2P P O4P C4 -55.004 20.000 1
LP3 var_2 P O4P C4 C5 -179.990 20.000 1
LP3 var_3 O4P C4 C5 N 66.527 20.000 3
LP3 var_4 C4 C5 N C6 54.406 20.000 1
LP3 var_5 C5 N C8 H81 70.933 20.000 1
LP3 var_6 C5 N C7 H71 60.058 20.000 1
LP3 var_7 C5 N C6 H61 59.972 20.000 1
LP3 var_8 O2P P O3P C1 55.043 20.000 1
LP3 var_9 P O3P C1 C2 179.960 20.000 1
LP3 var_10 O3P C1 C2 C3 175.003 20.000 3
LP3 var_11 C1 C2 O2 HO2 -60.083 20.000 1
LP3 var_12 C1 C2 C3 O3 -174.978 20.000 3
LP3 var_13 C2 C3 O3 C11 179.960 20.000 1
LP3 var_14 C3 O3 C11 C12 179.974 20.000 1
LP3 var_15 O3 C11 C12 C13 -179.956 20.000 3
LP3 var_16 C11 C12 C13 C14 -179.974 20.000 3
LP3 var_17 C12 C13 C14 C15 179.962 20.000 3
LP3 var_18 C13 C14 C15 C16 180.000 20.000 3
LP3 var_19 C14 C15 C16 C17 -179.962 20.000 3
LP3 var_20 C15 C16 C17 C18 180.000 20.000 3
LP3 var_21 C16 C17 C18 C19 -180.000 20.000 3
LP3 var_22 C17 C18 C19 C20 179.990 20.000 3
LP3 var_23 C18 C19 C20 C21 180.000 20.000 3
LP3 var_24 C19 C20 C21 C22 -179.990 20.000 3
LP3 var_25 C20 C21 C22 C23 180.000 20.000 3
LP3 var_26 C21 C22 C23 C24 -180.000 20.000 3
LP3 var_27 C22 C23 C24 C25 179.962 20.000 3
LP3 var_28 C23 C24 C25 C26 179.951 20.000 3
LP3 var_29 C24 C25 C26 C27 180.000 20.000 3
LP3 var_30 C25 C26 C27 C28 -179.951 20.000 3
LP3 var_31 C26 C27 C28 H281 -179.976 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
LP3 chir_01 C2 C1 C3 O2 negativ
LP3 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
LP3 plan-1 C11 0.020
LP3 plan-1 C12 0.000
LP3 plan-1 O3 0.000
LP3 plan-1 O11 0.000
# ------------------------------------------------------
|
