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
|
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
306 306 '3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL' non-polymer 57 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_306
#
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
306 O O O 0.000 0.000 0.000 0.000
306 C21 C CR6 0.000 -0.203 -0.971 0.730
306 N20 N NR16 0.000 0.830 -1.721 1.259
306 HN20 H H 0.000 1.805 -1.456 1.013
306 C19 C CR66 0.000 0.638 -2.820 2.110
306 C16 C CR16 0.000 1.739 -3.520 2.604
306 H16 H H 0.000 2.743 -3.219 2.331
306 C15 C CR16 0.000 1.539 -4.610 3.450
306 H15 H H 0.000 2.390 -5.158 3.835
306 C22 C CR6 0.000 -1.607 -1.388 1.094
306 C23 C CR16 0.000 -1.786 -2.439 1.914
306 H23 H H 0.000 -2.794 -2.731 2.181
306 C18 C CR66 0.000 -0.662 -3.197 2.455
306 C17 C CR16 0.000 -0.855 -4.291 3.306
306 H17 H H 0.000 -1.858 -4.593 3.580
306 C14 C CR6 0.000 0.245 -4.994 3.801
306 C1 C CR5 0.000 0.044 -6.116 4.676
306 C2 C CR15 0.000 0.892 -7.189 4.750
306 H2 H H 0.000 1.802 -7.345 4.185
306 N N NR15 0.000 0.350 -8.021 5.685
306 HN H H 0.000 0.781 -8.928 5.957
306 N3 N NRD5 0.000 -0.793 -7.562 6.224
306 C C CR15 0.000 -0.974 -6.394 5.600
306 H H H 0.000 -1.814 -5.736 5.787
306 C4 C CR5 0.000 -2.711 -0.639 0.550
306 N6 N NR15 0.000 -3.862 -0.558 1.286
306 HN6 H H 0.000 -4.005 -0.997 2.217
306 C8 C CR56 0.000 -4.803 0.191 0.615
306 C9 C CR16 0.000 -6.110 0.536 0.978
306 H9 H H 0.000 -6.537 0.208 1.918
306 C10 C CR16 0.000 -6.844 1.319 0.083
306 H10 H H 0.000 -7.858 1.607 0.330
306 C11 C CR6 0.000 -6.286 1.733 -1.120
306 C12 C CR16 0.000 -4.982 1.385 -1.475
306 H12 H H 0.000 -4.561 1.716 -2.417
306 C7 C CR56 0.000 -4.223 0.595 -0.589
306 C5 C CR15 0.000 -2.904 0.064 -0.617
306 H5 H H 0.000 -2.181 0.191 -1.414
306 C13 C CH2 0.000 -7.101 2.574 -2.060
306 H131 H H 0.000 -7.970 2.948 -1.515
306 H132 H H 0.000 -7.436 1.938 -2.882
306 N24 N NT 0.000 -6.335 3.700 -2.592
306 C29 C CH2 0.000 -7.137 4.452 -3.568
306 H291 H H 0.000 -8.020 4.848 -3.062
306 H292 H H 0.000 -7.450 3.769 -4.361
306 C28 C CH2 0.000 -6.333 5.604 -4.172
306 H281 H H 0.000 -6.986 6.170 -4.840
306 H282 H H 0.000 -5.503 5.185 -4.745
306 C27 C CH2 0.000 -5.789 6.528 -3.087
306 H271 H H 0.000 -6.623 7.051 -2.615
306 H272 H H 0.000 -5.118 7.257 -3.547
306 C26 C CH2 0.000 -5.029 5.726 -2.037
306 H261 H H 0.000 -4.764 6.396 -1.216
306 H262 H H 0.000 -4.119 5.333 -2.493
306 C25 C CH2 0.000 -5.874 4.570 -1.501
306 H252 H H 0.000 -6.737 4.984 -0.975
306 H251 H H 0.000 -5.268 3.990 -0.803
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
306 O n/a C21 START
306 C21 O C22 .
306 N20 C21 C19 .
306 HN20 N20 . .
306 C19 N20 C16 .
306 C16 C19 C15 .
306 H16 C16 . .
306 C15 C16 H15 .
306 H15 C15 . .
306 C22 C21 C4 .
306 C23 C22 C18 .
306 H23 C23 . .
306 C18 C23 C17 .
306 C17 C18 C14 .
306 H17 C17 . .
306 C14 C17 C1 .
306 C1 C14 C2 .
306 C2 C1 N .
306 H2 C2 . .
306 N C2 N3 .
306 HN N . .
306 N3 N C .
306 C N3 H .
306 H C . .
306 C4 C22 N6 .
306 N6 C4 C8 .
306 HN6 N6 . .
306 C8 N6 C9 .
306 C9 C8 C10 .
306 H9 C9 . .
306 C10 C9 C11 .
306 H10 C10 . .
306 C11 C10 C13 .
306 C12 C11 C7 .
306 H12 C12 . .
306 C7 C12 C5 .
306 C5 C7 H5 .
306 H5 C5 . .
306 C13 C11 N24 .
306 H131 C13 . .
306 H132 C13 . .
306 N24 C13 C29 .
306 C29 N24 C28 .
306 H291 C29 . .
306 H292 C29 . .
306 C28 C29 C27 .
306 H281 C28 . .
306 H282 C28 . .
306 C27 C28 C26 .
306 H271 C27 . .
306 H272 C27 . .
306 C26 C27 C25 .
306 H261 C26 . .
306 H262 C26 . .
306 C25 C26 H251 .
306 H252 C25 . .
306 H251 C25 . END
306 C C1 . ADD
306 C4 C5 . ADD
306 C7 C8 . ADD
306 C14 C15 . ADD
306 C18 C19 . ADD
306 N24 C25 . 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
306 C C1 single 1.387 0.020
306 C N3 double 1.350 0.020
306 H C single 1.083 0.020
306 C1 C14 single 1.490 0.020
306 C2 C1 double 1.387 0.020
306 N C2 single 1.350 0.020
306 H2 C2 single 1.083 0.020
306 N3 N single 1.402 0.020
306 HN N single 1.040 0.020
306 N6 C4 single 1.340 0.020
306 C4 C22 single 1.490 0.020
306 C4 C5 double 1.387 0.020
306 C5 C7 single 1.440 0.020
306 H5 C5 single 1.083 0.020
306 C8 N6 single 1.340 0.020
306 HN6 N6 single 1.040 0.020
306 C7 C8 double 1.490 0.020
306 C7 C12 single 1.390 0.020
306 C9 C8 single 1.390 0.020
306 C10 C9 double 1.390 0.020
306 H9 C9 single 1.083 0.020
306 C11 C10 single 1.390 0.020
306 H10 C10 single 1.083 0.020
306 C13 C11 single 1.511 0.020
306 C12 C11 double 1.390 0.020
306 H12 C12 single 1.083 0.020
306 N24 C13 single 1.469 0.020
306 H131 C13 single 1.092 0.020
306 H132 C13 single 1.092 0.020
306 C14 C15 double 1.390 0.020
306 C14 C17 single 1.390 0.020
306 C15 C16 single 1.390 0.020
306 H15 C15 single 1.083 0.020
306 C16 C19 double 1.390 0.020
306 H16 C16 single 1.083 0.020
306 C17 C18 double 1.390 0.020
306 H17 C17 single 1.083 0.020
306 C18 C19 single 1.490 0.020
306 C18 C23 single 1.390 0.020
306 C19 N20 single 1.337 0.020
306 N20 C21 single 1.337 0.020
306 HN20 N20 single 1.040 0.020
306 C21 O double 1.250 0.020
306 C22 C21 single 1.487 0.020
306 C23 C22 double 1.390 0.020
306 H23 C23 single 1.083 0.020
306 C29 N24 single 1.469 0.020
306 N24 C25 single 1.469 0.020
306 C25 C26 single 1.524 0.020
306 H251 C25 single 1.092 0.020
306 H252 C25 single 1.092 0.020
306 C26 C27 single 1.524 0.020
306 H261 C26 single 1.092 0.020
306 H262 C26 single 1.092 0.020
306 C27 C28 single 1.524 0.020
306 H271 C27 single 1.092 0.020
306 H272 C27 single 1.092 0.020
306 C28 C29 single 1.524 0.020
306 H281 C28 single 1.092 0.020
306 H282 C28 single 1.092 0.020
306 H291 C29 single 1.092 0.020
306 H292 C29 single 1.092 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
306 O C21 N20 120.000 3.000
306 O C21 C22 120.000 3.000
306 N20 C21 C22 120.000 3.000
306 C21 N20 HN20 120.000 3.000
306 C21 N20 C19 120.000 3.000
306 HN20 N20 C19 120.000 3.000
306 N20 C19 C16 120.000 3.000
306 N20 C19 C18 120.000 3.000
306 C16 C19 C18 120.000 3.000
306 C19 C16 H16 120.000 3.000
306 C19 C16 C15 120.000 3.000
306 H16 C16 C15 120.000 3.000
306 C16 C15 H15 120.000 3.000
306 C16 C15 C14 120.000 3.000
306 H15 C15 C14 120.000 3.000
306 C21 C22 C23 120.000 3.000
306 C21 C22 C4 120.000 3.000
306 C23 C22 C4 120.000 3.000
306 C22 C23 H23 120.000 3.000
306 C22 C23 C18 120.000 3.000
306 H23 C23 C18 120.000 3.000
306 C23 C18 C17 120.000 3.000
306 C23 C18 C19 120.000 3.000
306 C17 C18 C19 120.000 3.000
306 C18 C17 H17 120.000 3.000
306 C18 C17 C14 120.000 3.000
306 H17 C17 C14 120.000 3.000
306 C17 C14 C1 120.000 3.000
306 C17 C14 C15 120.000 3.000
306 C1 C14 C15 120.000 3.000
306 C14 C1 C2 126.000 3.000
306 C14 C1 C 126.000 3.000
306 C2 C1 C 108.000 3.000
306 C1 C2 H2 126.000 3.000
306 C1 C2 N 108.000 3.000
306 H2 C2 N 126.000 3.000
306 C2 N HN 126.000 3.000
306 C2 N N3 108.000 3.000
306 HN N N3 108.000 3.000
306 N N3 C 108.000 3.000
306 N3 C H 126.000 3.000
306 N3 C C1 108.000 3.000
306 H C C1 126.000 3.000
306 C22 C4 N6 108.000 3.000
306 C22 C4 C5 126.000 3.000
306 N6 C4 C5 108.000 3.000
306 C4 N6 HN6 126.000 3.000
306 C4 N6 C8 108.000 3.000
306 HN6 N6 C8 126.000 3.000
306 N6 C8 C9 132.000 3.000
306 N6 C8 C7 108.000 3.000
306 C9 C8 C7 120.000 3.000
306 C8 C9 H9 120.000 3.000
306 C8 C9 C10 120.000 3.000
306 H9 C9 C10 120.000 3.000
306 C9 C10 H10 120.000 3.000
306 C9 C10 C11 120.000 3.000
306 H10 C10 C11 120.000 3.000
306 C10 C11 C12 120.000 3.000
306 C10 C11 C13 120.000 3.000
306 C12 C11 C13 120.000 3.000
306 C11 C12 H12 120.000 3.000
306 C11 C12 C7 120.000 3.000
306 H12 C12 C7 120.000 3.000
306 C12 C7 C5 126.000 3.000
306 C12 C7 C8 120.000 3.000
306 C5 C7 C8 120.000 3.000
306 C7 C5 H5 108.000 3.000
306 C7 C5 C4 108.000 3.000
306 H5 C5 C4 126.000 3.000
306 C11 C13 H131 109.470 3.000
306 C11 C13 H132 109.470 3.000
306 C11 C13 N24 109.500 3.000
306 H131 C13 H132 107.900 3.000
306 H131 C13 N24 109.470 3.000
306 H132 C13 N24 109.470 3.000
306 C13 N24 C29 109.470 3.000
306 C13 N24 C25 109.470 3.000
306 C29 N24 C25 109.470 3.000
306 N24 C29 H291 109.470 3.000
306 N24 C29 H292 109.470 3.000
306 N24 C29 C28 109.470 3.000
306 H291 C29 H292 107.900 3.000
306 H291 C29 C28 109.470 3.000
306 H292 C29 C28 109.470 3.000
306 C29 C28 H281 109.470 3.000
306 C29 C28 H282 109.470 3.000
306 C29 C28 C27 111.000 3.000
306 H281 C28 H282 107.900 3.000
306 H281 C28 C27 109.470 3.000
306 H282 C28 C27 109.470 3.000
306 C28 C27 H271 109.470 3.000
306 C28 C27 H272 109.470 3.000
306 C28 C27 C26 111.000 3.000
306 H271 C27 H272 107.900 3.000
306 H271 C27 C26 109.470 3.000
306 H272 C27 C26 109.470 3.000
306 C27 C26 H261 109.470 3.000
306 C27 C26 H262 109.470 3.000
306 C27 C26 C25 111.000 3.000
306 H261 C26 H262 107.900 3.000
306 H261 C26 C25 109.470 3.000
306 H262 C26 C25 109.470 3.000
306 C26 C25 H252 109.470 3.000
306 C26 C25 H251 109.470 3.000
306 C26 C25 N24 109.470 3.000
306 H252 C25 H251 107.900 3.000
306 H252 C25 N24 109.470 3.000
306 H251 C25 N24 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
306 CONST_1 O C21 N20 C19 180.000 0.000 0
306 CONST_2 C21 N20 C19 C16 180.000 0.000 0
306 CONST_3 N20 C19 C16 C15 180.000 0.000 0
306 CONST_4 C19 C16 C15 C14 0.000 0.000 0
306 CONST_5 O C21 C22 C4 0.000 0.000 0
306 CONST_6 C21 C22 C23 C18 0.000 0.000 0
306 CONST_7 C22 C23 C18 C17 180.000 0.000 0
306 CONST_8 C23 C18 C19 N20 0.000 0.000 0
306 CONST_9 C23 C18 C17 C14 180.000 0.000 0
306 CONST_10 C18 C17 C14 C1 180.000 0.000 0
306 CONST_11 C17 C14 C15 C16 0.000 0.000 0
306 var_1 C17 C14 C1 C2 150.012 20.000 1
306 CONST_12 C14 C1 C2 N 180.000 0.000 0
306 CONST_13 C1 C2 N N3 0.000 0.000 0
306 CONST_14 C2 N N3 C 0.000 0.000 0
306 CONST_15 N N3 C C1 0.000 0.000 0
306 CONST_16 N3 C C1 C14 180.000 0.000 0
306 var_2 C21 C22 C4 N6 -149.874 20.000 1
306 CONST_17 C22 C4 C5 C7 180.000 0.000 0
306 CONST_18 C22 C4 N6 C8 180.000 0.000 0
306 CONST_19 C4 N6 C8 C9 180.000 0.000 0
306 CONST_20 N6 C8 C9 C10 180.000 0.000 0
306 CONST_21 C8 C9 C10 C11 0.000 0.000 0
306 CONST_22 C9 C10 C11 C13 180.000 0.000 0
306 CONST_23 C10 C11 C12 C7 0.000 0.000 0
306 CONST_24 C11 C12 C7 C5 180.000 0.000 0
306 CONST_25 C12 C7 C8 N6 180.000 0.000 0
306 CONST_26 C12 C7 C5 C4 180.000 0.000 0
306 var_3 C10 C11 C13 N24 134.994 20.000 2
306 var_4 C11 C13 N24 C29 176.588 20.000 1
306 var_5 C13 N24 C25 C26 180.000 20.000 1
306 var_6 C13 N24 C29 C28 180.000 20.000 1
306 var_7 N24 C29 C28 C27 -60.000 20.000 3
306 var_8 C29 C28 C27 C26 60.000 20.000 3
306 var_9 C28 C27 C26 C25 -60.000 20.000 3
306 var_10 C27 C26 C25 N24 60.000 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
306 chir_01 N24 C13 C25 C29 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
306 plan-1 C 0.020
306 plan-1 C1 0.020
306 plan-1 N3 0.020
306 plan-1 H 0.020
306 plan-1 C2 0.020
306 plan-1 N 0.020
306 plan-1 C14 0.020
306 plan-1 H2 0.020
306 plan-1 HN 0.020
306 plan-2 C4 0.020
306 plan-2 C5 0.020
306 plan-2 N6 0.020
306 plan-2 C22 0.020
306 plan-2 C7 0.020
306 plan-2 H5 0.020
306 plan-2 C8 0.020
306 plan-2 HN6 0.020
306 plan-2 C12 0.020
306 plan-2 C9 0.020
306 plan-2 C10 0.020
306 plan-2 C11 0.020
306 plan-2 H9 0.020
306 plan-2 H10 0.020
306 plan-2 C13 0.020
306 plan-2 H12 0.020
306 plan-3 C14 0.020
306 plan-3 C1 0.020
306 plan-3 C15 0.020
306 plan-3 C17 0.020
306 plan-3 C16 0.020
306 plan-3 H15 0.020
306 plan-3 C19 0.020
306 plan-3 H16 0.020
306 plan-3 C18 0.020
306 plan-3 H17 0.020
306 plan-3 C23 0.020
306 plan-3 N20 0.020
306 plan-3 C21 0.020
306 plan-3 C22 0.020
306 plan-3 HN20 0.020
306 plan-3 O 0.020
306 plan-3 C4 0.020
306 plan-3 H23 0.020
# ------------------------------------------------------
|
