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
|
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
SPL SPL 'OCTANOIC ACID (2-HYDROXY-1-HYDROXYME' non-polymer 81 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPL
#
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
SPL O19 O O 0.000 0.000 0.000 0.000
SPL C19 C C 0.000 -0.072 -1.190 -0.230
SPL C20 C CH2 0.000 0.222 -2.185 0.860
SPL H201 H H 0.000 1.058 -2.819 0.557
SPL H202 H H 0.000 -0.660 -2.806 1.032
SPL C21 C CH2 0.000 0.583 -1.443 2.148
SPL H211 H H 0.000 -0.254 -0.809 2.448
SPL H212 H H 0.000 1.464 -0.822 1.973
SPL C22 C CH2 0.000 0.882 -2.454 3.255
SPL H221 H H 0.000 1.718 -3.087 2.952
SPL H222 H H 0.000 0.000 -3.075 3.426
SPL C23 C CH2 0.000 1.243 -1.712 4.542
SPL H231 H H 0.000 0.406 -1.078 4.842
SPL H232 H H 0.000 2.124 -1.091 4.367
SPL C24 C CH2 0.000 1.542 -2.723 5.650
SPL H241 H H 0.000 2.378 -3.356 5.346
SPL H242 H H 0.000 0.660 -3.344 5.821
SPL C25 C CH2 0.000 1.903 -1.981 6.938
SPL H251 H H 0.000 1.066 -1.347 7.238
SPL H252 H H 0.000 2.784 -1.360 6.763
SPL C26 C CH3 0.000 2.202 -2.992 8.045
SPL H263 H H 0.000 1.347 -3.596 8.217
SPL H262 H H 0.000 3.014 -3.608 7.755
SPL H261 H H 0.000 2.453 -2.479 8.938
SPL N2 N NH1 0.000 -0.415 -1.618 -1.460
SPL HN2 H H 0.000 -0.475 -2.607 -1.651
SPL C2 C CH1 0.000 -0.702 -0.648 -2.520
SPL H2 H H 0.000 -1.110 0.270 -2.076
SPL C1 C CH2 0.000 0.589 -0.321 -3.274
SPL H11 H H 0.000 1.348 0.017 -2.566
SPL H12 H H 0.000 0.395 0.469 -4.002
SPL O1 O OH1 0.000 1.055 -1.490 -3.951
SPL HO1 H H 0.000 1.870 -1.282 -4.427
SPL C3 C CH1 0.000 -1.722 -1.242 -3.493
SPL H3 H H 0.000 -1.308 -2.152 -3.949
SPL O3 O OH1 0.000 -2.017 -0.289 -4.515
SPL HO3 H H 0.000 -2.292 0.544 -4.108
SPL C4 C C1 0.000 -2.986 -1.584 -2.747
SPL H4 H H 0.000 -2.957 -2.293 -1.936
SPL C5 C C1 0.000 -4.119 -1.021 -3.084
SPL H5 H H 0.000 -4.148 -0.312 -3.895
SPL C6 C CH2 0.000 -5.383 -1.364 -2.338
SPL H61 H H 0.000 -5.158 -2.094 -1.558
SPL H62 H H 0.000 -6.112 -1.788 -3.032
SPL C7 C CH2 0.000 -5.959 -0.097 -1.703
SPL H71 H H 0.000 -6.183 0.632 -2.484
SPL H72 H H 0.000 -5.229 0.326 -1.010
SPL C8 C CH2 0.000 -7.242 -0.445 -0.946
SPL H81 H H 0.000 -7.016 -1.175 -0.165
SPL H82 H H 0.000 -7.969 -0.870 -1.640
SPL C9 C CH2 0.000 -7.819 0.821 -0.311
SPL H91 H H 0.000 -8.043 1.550 -1.093
SPL H92 H H 0.000 -7.089 1.246 0.381
SPL C10 C CH2 0.000 -9.102 0.474 0.447
SPL H101 H H 0.000 -8.876 -0.256 1.228
SPL H102 H H 0.000 -9.830 0.048 -0.246
SPL C11 C CH2 0.000 -9.679 1.740 1.082
SPL H111 H H 0.000 -9.903 2.469 0.300
SPL H112 H H 0.000 -8.950 2.164 1.775
SPL C12 C CH2 0.000 -10.962 1.392 1.839
SPL H121 H H 0.000 -10.736 0.663 2.620
SPL H122 H H 0.000 -11.689 0.967 1.145
SPL C13 C CH2 0.000 -11.539 2.659 2.474
SPL H131 H H 0.000 -11.763 3.387 1.692
SPL H132 H H 0.000 -10.809 3.083 3.167
SPL C14 C CH2 0.000 -12.821 2.311 3.231
SPL H141 H H 0.000 -12.596 1.581 4.011
SPL H142 H H 0.000 -13.549 1.886 2.537
SPL C15 C CH2 0.000 -13.398 3.577 3.867
SPL H151 H H 0.000 -13.622 4.306 3.085
SPL H152 H H 0.000 -12.668 4.000 4.559
SPL C16 C CH2 0.000 -14.681 3.230 4.624
SPL H161 H H 0.000 -14.456 2.501 5.405
SPL H162 H H 0.000 -15.409 2.805 3.930
SPL C17 C CH2 0.000 -15.259 4.496 5.259
SPL H171 H H 0.000 -15.484 5.224 4.476
SPL H172 H H 0.000 -14.529 4.921 5.951
SPL C18 C CH3 0.000 -16.541 4.148 6.017
SPL H183 H H 0.000 -17.252 3.736 5.346
SPL H182 H H 0.000 -16.326 3.441 6.777
SPL H181 H H 0.000 -16.944 5.024 6.458
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
SPL O19 n/a C19 START
SPL C19 O19 N2 .
SPL C20 C19 C21 .
SPL H201 C20 . .
SPL H202 C20 . .
SPL C21 C20 C22 .
SPL H211 C21 . .
SPL H212 C21 . .
SPL C22 C21 C23 .
SPL H221 C22 . .
SPL H222 C22 . .
SPL C23 C22 C24 .
SPL H231 C23 . .
SPL H232 C23 . .
SPL C24 C23 C25 .
SPL H241 C24 . .
SPL H242 C24 . .
SPL C25 C24 C26 .
SPL H251 C25 . .
SPL H252 C25 . .
SPL C26 C25 H261 .
SPL H263 C26 . .
SPL H262 C26 . .
SPL H261 C26 . .
SPL N2 C19 C2 .
SPL HN2 N2 . .
SPL C2 N2 C3 .
SPL H2 C2 . .
SPL C1 C2 O1 .
SPL H11 C1 . .
SPL H12 C1 . .
SPL O1 C1 HO1 .
SPL HO1 O1 . .
SPL C3 C2 C4 .
SPL H3 C3 . .
SPL O3 C3 HO3 .
SPL HO3 O3 . .
SPL C4 C3 C5 .
SPL H4 C4 . .
SPL C5 C4 C6 .
SPL H5 C5 . .
SPL C6 C5 C7 .
SPL H61 C6 . .
SPL H62 C6 . .
SPL C7 C6 C8 .
SPL H71 C7 . .
SPL H72 C7 . .
SPL C8 C7 C9 .
SPL H81 C8 . .
SPL H82 C8 . .
SPL C9 C8 C10 .
SPL H91 C9 . .
SPL H92 C9 . .
SPL C10 C9 C11 .
SPL H101 C10 . .
SPL H102 C10 . .
SPL C11 C10 C12 .
SPL H111 C11 . .
SPL H112 C11 . .
SPL C12 C11 C13 .
SPL H121 C12 . .
SPL H122 C12 . .
SPL C13 C12 C14 .
SPL H131 C13 . .
SPL H132 C13 . .
SPL C14 C13 C15 .
SPL H141 C14 . .
SPL H142 C14 . .
SPL C15 C14 C16 .
SPL H151 C15 . .
SPL H152 C15 . .
SPL C16 C15 C17 .
SPL H161 C16 . .
SPL H162 C16 . .
SPL C17 C16 C18 .
SPL H171 C17 . .
SPL H172 C17 . .
SPL C18 C17 H181 .
SPL H183 C18 . .
SPL H182 C18 . .
SPL H181 C18 . 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
SPL O1 C1 single 1.432 0.020
SPL C1 C2 single 1.524 0.020
SPL H11 C1 single 1.092 0.020
SPL H12 C1 single 1.092 0.020
SPL HO1 O1 single 0.967 0.020
SPL C2 N2 single 1.450 0.020
SPL C3 C2 single 1.524 0.020
SPL H2 C2 single 1.099 0.020
SPL N2 C19 single 1.330 0.020
SPL HN2 N2 single 1.010 0.020
SPL O3 C3 single 1.432 0.020
SPL C4 C3 single 1.510 0.020
SPL H3 C3 single 1.099 0.020
SPL HO3 O3 single 0.967 0.020
SPL C5 C4 double 1.330 0.020
SPL H4 C4 single 1.077 0.020
SPL C6 C5 single 1.510 0.020
SPL H5 C5 single 1.077 0.020
SPL C7 C6 single 1.524 0.020
SPL H61 C6 single 1.092 0.020
SPL H62 C6 single 1.092 0.020
SPL C8 C7 single 1.524 0.020
SPL H71 C7 single 1.092 0.020
SPL H72 C7 single 1.092 0.020
SPL C9 C8 single 1.524 0.020
SPL H81 C8 single 1.092 0.020
SPL H82 C8 single 1.092 0.020
SPL C10 C9 single 1.524 0.020
SPL H91 C9 single 1.092 0.020
SPL H92 C9 single 1.092 0.020
SPL C11 C10 single 1.524 0.020
SPL H101 C10 single 1.092 0.020
SPL H102 C10 single 1.092 0.020
SPL C12 C11 single 1.524 0.020
SPL H111 C11 single 1.092 0.020
SPL H112 C11 single 1.092 0.020
SPL C13 C12 single 1.524 0.020
SPL H121 C12 single 1.092 0.020
SPL H122 C12 single 1.092 0.020
SPL C14 C13 single 1.524 0.020
SPL H131 C13 single 1.092 0.020
SPL H132 C13 single 1.092 0.020
SPL C15 C14 single 1.524 0.020
SPL H141 C14 single 1.092 0.020
SPL H142 C14 single 1.092 0.020
SPL C16 C15 single 1.524 0.020
SPL H151 C15 single 1.092 0.020
SPL H152 C15 single 1.092 0.020
SPL C17 C16 single 1.524 0.020
SPL H161 C16 single 1.092 0.020
SPL H162 C16 single 1.092 0.020
SPL C18 C17 single 1.513 0.020
SPL H171 C17 single 1.092 0.020
SPL H172 C17 single 1.092 0.020
SPL H181 C18 single 1.059 0.020
SPL H182 C18 single 1.059 0.020
SPL H183 C18 single 1.059 0.020
SPL C19 O19 double 1.220 0.020
SPL C20 C19 single 1.510 0.020
SPL C21 C20 single 1.524 0.020
SPL H201 C20 single 1.092 0.020
SPL H202 C20 single 1.092 0.020
SPL C22 C21 single 1.524 0.020
SPL H211 C21 single 1.092 0.020
SPL H212 C21 single 1.092 0.020
SPL C23 C22 single 1.524 0.020
SPL H221 C22 single 1.092 0.020
SPL H222 C22 single 1.092 0.020
SPL C24 C23 single 1.524 0.020
SPL H231 C23 single 1.092 0.020
SPL H232 C23 single 1.092 0.020
SPL C25 C24 single 1.524 0.020
SPL H241 C24 single 1.092 0.020
SPL H242 C24 single 1.092 0.020
SPL C26 C25 single 1.513 0.020
SPL H251 C25 single 1.092 0.020
SPL H252 C25 single 1.092 0.020
SPL H261 C26 single 1.059 0.020
SPL H262 C26 single 1.059 0.020
SPL H263 C26 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
SPL O19 C19 C20 120.500 3.000
SPL O19 C19 N2 123.000 3.000
SPL C20 C19 N2 116.500 3.000
SPL C19 C20 H201 109.470 3.000
SPL C19 C20 H202 109.470 3.000
SPL C19 C20 C21 109.470 3.000
SPL H201 C20 H202 107.900 3.000
SPL H201 C20 C21 109.470 3.000
SPL H202 C20 C21 109.470 3.000
SPL C20 C21 H211 109.470 3.000
SPL C20 C21 H212 109.470 3.000
SPL C20 C21 C22 111.000 3.000
SPL H211 C21 H212 107.900 3.000
SPL H211 C21 C22 109.470 3.000
SPL H212 C21 C22 109.470 3.000
SPL C21 C22 H221 109.470 3.000
SPL C21 C22 H222 109.470 3.000
SPL C21 C22 C23 111.000 3.000
SPL H221 C22 H222 107.900 3.000
SPL H221 C22 C23 109.470 3.000
SPL H222 C22 C23 109.470 3.000
SPL C22 C23 H231 109.470 3.000
SPL C22 C23 H232 109.470 3.000
SPL C22 C23 C24 111.000 3.000
SPL H231 C23 H232 107.900 3.000
SPL H231 C23 C24 109.470 3.000
SPL H232 C23 C24 109.470 3.000
SPL C23 C24 H241 109.470 3.000
SPL C23 C24 H242 109.470 3.000
SPL C23 C24 C25 111.000 3.000
SPL H241 C24 H242 107.900 3.000
SPL H241 C24 C25 109.470 3.000
SPL H242 C24 C25 109.470 3.000
SPL C24 C25 H251 109.470 3.000
SPL C24 C25 H252 109.470 3.000
SPL C24 C25 C26 111.000 3.000
SPL H251 C25 H252 107.900 3.000
SPL H251 C25 C26 109.470 3.000
SPL H252 C25 C26 109.470 3.000
SPL C25 C26 H263 109.470 3.000
SPL C25 C26 H262 109.470 3.000
SPL C25 C26 H261 109.470 3.000
SPL H263 C26 H262 109.470 3.000
SPL H263 C26 H261 109.470 3.000
SPL H262 C26 H261 109.470 3.000
SPL C19 N2 HN2 120.000 3.000
SPL C19 N2 C2 121.500 3.000
SPL HN2 N2 C2 118.500 3.000
SPL N2 C2 H2 108.550 3.000
SPL N2 C2 C1 110.000 3.000
SPL N2 C2 C3 110.000 3.000
SPL H2 C2 C1 108.340 3.000
SPL H2 C2 C3 108.340 3.000
SPL C1 C2 C3 111.000 3.000
SPL C2 C1 H11 109.470 3.000
SPL C2 C1 H12 109.470 3.000
SPL C2 C1 O1 109.470 3.000
SPL H11 C1 H12 107.900 3.000
SPL H11 C1 O1 109.470 3.000
SPL H12 C1 O1 109.470 3.000
SPL C1 O1 HO1 109.470 3.000
SPL C2 C3 H3 108.340 3.000
SPL C2 C3 O3 109.470 3.000
SPL C2 C3 C4 109.470 3.000
SPL H3 C3 O3 109.470 3.000
SPL H3 C3 C4 108.810 3.000
SPL O3 C3 C4 109.470 3.000
SPL C3 O3 HO3 109.470 3.000
SPL C3 C4 H4 120.000 3.000
SPL C3 C4 C5 120.000 3.000
SPL H4 C4 C5 120.000 3.000
SPL C4 C5 H5 120.000 3.000
SPL C4 C5 C6 120.000 3.000
SPL H5 C5 C6 120.000 3.000
SPL C5 C6 H61 109.470 3.000
SPL C5 C6 H62 109.470 3.000
SPL C5 C6 C7 109.470 3.000
SPL H61 C6 H62 107.900 3.000
SPL H61 C6 C7 109.470 3.000
SPL H62 C6 C7 109.470 3.000
SPL C6 C7 H71 109.470 3.000
SPL C6 C7 H72 109.470 3.000
SPL C6 C7 C8 111.000 3.000
SPL H71 C7 H72 107.900 3.000
SPL H71 C7 C8 109.470 3.000
SPL H72 C7 C8 109.470 3.000
SPL C7 C8 H81 109.470 3.000
SPL C7 C8 H82 109.470 3.000
SPL C7 C8 C9 111.000 3.000
SPL H81 C8 H82 107.900 3.000
SPL H81 C8 C9 109.470 3.000
SPL H82 C8 C9 109.470 3.000
SPL C8 C9 H91 109.470 3.000
SPL C8 C9 H92 109.470 3.000
SPL C8 C9 C10 111.000 3.000
SPL H91 C9 H92 107.900 3.000
SPL H91 C9 C10 109.470 3.000
SPL H92 C9 C10 109.470 3.000
SPL C9 C10 H101 109.470 3.000
SPL C9 C10 H102 109.470 3.000
SPL C9 C10 C11 111.000 3.000
SPL H101 C10 H102 107.900 3.000
SPL H101 C10 C11 109.470 3.000
SPL H102 C10 C11 109.470 3.000
SPL C10 C11 H111 109.470 3.000
SPL C10 C11 H112 109.470 3.000
SPL C10 C11 C12 111.000 3.000
SPL H111 C11 H112 107.900 3.000
SPL H111 C11 C12 109.470 3.000
SPL H112 C11 C12 109.470 3.000
SPL C11 C12 H121 109.470 3.000
SPL C11 C12 H122 109.470 3.000
SPL C11 C12 C13 111.000 3.000
SPL H121 C12 H122 107.900 3.000
SPL H121 C12 C13 109.470 3.000
SPL H122 C12 C13 109.470 3.000
SPL C12 C13 H131 109.470 3.000
SPL C12 C13 H132 109.470 3.000
SPL C12 C13 C14 111.000 3.000
SPL H131 C13 H132 107.900 3.000
SPL H131 C13 C14 109.470 3.000
SPL H132 C13 C14 109.470 3.000
SPL C13 C14 H141 109.470 3.000
SPL C13 C14 H142 109.470 3.000
SPL C13 C14 C15 111.000 3.000
SPL H141 C14 H142 107.900 3.000
SPL H141 C14 C15 109.470 3.000
SPL H142 C14 C15 109.470 3.000
SPL C14 C15 H151 109.470 3.000
SPL C14 C15 H152 109.470 3.000
SPL C14 C15 C16 111.000 3.000
SPL H151 C15 H152 107.900 3.000
SPL H151 C15 C16 109.470 3.000
SPL H152 C15 C16 109.470 3.000
SPL C15 C16 H161 109.470 3.000
SPL C15 C16 H162 109.470 3.000
SPL C15 C16 C17 111.000 3.000
SPL H161 C16 H162 107.900 3.000
SPL H161 C16 C17 109.470 3.000
SPL H162 C16 C17 109.470 3.000
SPL C16 C17 H171 109.470 3.000
SPL C16 C17 H172 109.470 3.000
SPL C16 C17 C18 111.000 3.000
SPL H171 C17 H172 107.900 3.000
SPL H171 C17 C18 109.470 3.000
SPL H172 C17 C18 109.470 3.000
SPL C17 C18 H183 109.470 3.000
SPL C17 C18 H182 109.470 3.000
SPL C17 C18 H181 109.470 3.000
SPL H183 C18 H182 109.470 3.000
SPL H183 C18 H181 109.470 3.000
SPL H182 C18 H181 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
SPL var_1 O19 C19 C20 C21 -0.011 20.000 3
SPL var_2 C19 C20 C21 C22 -179.989 20.000 3
SPL var_3 C20 C21 C22 C23 -180.000 20.000 3
SPL var_4 C21 C22 C23 C24 180.000 20.000 3
SPL var_5 C22 C23 C24 C25 -179.997 20.000 3
SPL var_6 C23 C24 C25 C26 180.000 20.000 3
SPL var_7 C24 C25 C26 H261 179.981 20.000 3
SPL CONST_1 O19 C19 N2 C2 0.000 0.000 0
SPL var_8 C19 N2 C2 C3 -150.011 20.000 3
SPL var_9 N2 C2 C1 O1 65.180 20.000 3
SPL var_10 C2 C1 O1 HO1 -179.998 20.000 1
SPL var_11 N2 C2 C3 C4 59.144 20.000 3
SPL var_12 C2 C3 O3 HO3 -53.974 20.000 1
SPL var_13 C2 C3 C4 C5 119.947 20.000 1
SPL CONST_2 C3 C4 C5 C6 179.967 0.000 0
SPL var_14 C4 C5 C6 C7 120.033 20.000 1
SPL var_15 C5 C6 C7 C8 -179.989 20.000 3
SPL var_16 C6 C7 C8 C9 -179.948 20.000 3
SPL var_17 C7 C8 C9 C10 -179.979 20.000 3
SPL var_18 C8 C9 C10 C11 180.000 20.000 3
SPL var_19 C9 C10 C11 C12 179.979 20.000 3
SPL var_20 C10 C11 C12 C13 180.000 20.000 3
SPL var_21 C11 C12 C13 C14 180.000 20.000 3
SPL var_22 C12 C13 C14 C15 179.963 20.000 3
SPL var_23 C13 C14 C15 C16 179.985 20.000 3
SPL var_24 C14 C15 C16 C17 -179.963 20.000 3
SPL var_25 C15 C16 C17 C18 -179.948 20.000 3
SPL var_26 C16 C17 C18 H181 179.992 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
SPL chir_01 C2 C1 N2 C3 positiv
SPL chir_02 C3 C2 O3 C4 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
SPL plan-1 N2 0.020
SPL plan-1 C2 0.020
SPL plan-1 C19 0.020
SPL plan-1 HN2 0.020
SPL plan-2 C4 0.020
SPL plan-2 C3 0.020
SPL plan-2 C5 0.020
SPL plan-2 H4 0.020
SPL plan-2 C6 0.020
SPL plan-2 H5 0.020
SPL plan-3 C19 0.020
SPL plan-3 N2 0.020
SPL plan-3 O19 0.020
SPL plan-3 C20 0.020
SPL plan-3 HN2 0.020
# ------------------------------------------------------
|
