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
|
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
228 228 'N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-' non-polymer 55 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_228
#
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
228 O19 O O 0.000 0.000 0.000 0.000
228 C18 C C 0.000 -0.871 -0.087 0.858
228 N20 N NH1 0.000 -2.236 -0.102 0.644
228 HN20 H H 0.000 -2.847 -0.178 1.444
228 C21 C CH2 0.000 -2.830 -0.016 -0.671
228 H211 H H 0.000 -3.767 -0.576 -0.653
228 H212 H H 0.000 -2.142 -0.481 -1.380
228 C22 C CH2 0.000 -3.105 1.425 -1.096
228 H221 H H 0.000 -2.150 1.956 -1.105
228 H222 H H 0.000 -3.761 1.873 -0.347
228 C23 C CR6 0.000 -3.750 1.524 -2.457
228 C24 C CR16 0.000 -2.936 1.626 -3.589
228 H24 H H 0.000 -1.859 1.633 -3.482
228 C25 C CR16 0.000 -3.513 1.718 -4.858
228 H25 H H 0.000 -2.900 1.795 -5.747
228 C26 C CR6 0.000 -4.890 1.706 -4.938
228 O29 O O2 0.000 -5.624 1.785 -6.081
228 C30 C CH2 0.000 -6.965 1.725 -5.552
228 H302 H H 0.000 -7.457 0.860 -6.001
228 H301 H H 0.000 -7.481 2.637 -5.861
228 O31 O O2 0.000 -7.008 1.611 -4.114
228 C27 C CR6 0.000 -5.680 1.605 -3.815
228 C28 C CR16 0.000 -5.136 1.513 -2.550
228 H28 H H 0.000 -5.762 1.434 -1.670
228 C17 C CH1 0.000 -0.479 -0.185 2.300
228 H17 H H 0.000 -1.241 0.274 2.944
228 N13 N N 0.000 0.824 0.448 2.502
228 C14 C CH2 0.000 1.875 -0.544 2.730
228 H141 H H 0.000 2.193 -0.570 3.774
228 H142 H H 0.000 2.743 -0.374 2.090
228 C15 C CH2 0.000 1.222 -1.874 2.362
228 H151 H H 0.000 1.605 -2.705 2.959
228 H152 H H 0.000 1.328 -2.110 1.301
228 C16 C CH2 0.000 -0.246 -1.647 2.688
228 H162 H H 0.000 -0.460 -1.781 3.751
228 H161 H H 0.000 -0.905 -2.290 2.102
228 C1 C CR6 0.000 1.028 1.809 2.621
228 C6 C CR16 0.000 2.301 2.285 2.977
228 H6 H H 0.000 3.124 1.604 3.160
228 C5 C CR6 0.000 2.466 3.651 3.085
228 C12 C CH3 0.000 3.800 4.202 3.462
228 H123 H H 0.000 4.328 3.483 4.031
228 H122 H H 0.000 4.345 4.431 2.584
228 H121 H H 0.000 3.666 5.081 4.036
228 N4 N NRD6 0.000 1.478 4.544 2.868
228 C3 C CR6 0.000 0.290 4.006 2.532
228 N1 N NRD6 0.000 0.003 2.698 2.395
228 N7 N NR5 0.000 -0.750 4.897 2.302
228 C11 C CR15 0.000 -0.684 6.262 2.385
228 H11 H H 0.000 0.213 6.811 2.647
228 NFE N NRD5 0.000 -1.838 6.827 2.109
228 C9 C CR15 0.000 -2.684 5.780 1.837
228 H9 H H 0.000 -3.728 5.889 1.569
228 C8 C CR15 0.000 -2.032 4.574 1.951
228 H8 H H 0.000 -2.445 3.585 1.796
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
228 O19 n/a C18 START
228 C18 O19 C17 .
228 N20 C18 C21 .
228 HN20 N20 . .
228 C21 N20 C22 .
228 H211 C21 . .
228 H212 C21 . .
228 C22 C21 C23 .
228 H221 C22 . .
228 H222 C22 . .
228 C23 C22 C28 .
228 C24 C23 C25 .
228 H24 C24 . .
228 C25 C24 C26 .
228 H25 C25 . .
228 C26 C25 C27 .
228 O29 C26 C30 .
228 C30 O29 O31 .
228 H302 C30 . .
228 H301 C30 . .
228 O31 C30 . .
228 C27 C26 . .
228 C28 C23 H28 .
228 H28 C28 . .
228 C17 C18 N13 .
228 H17 C17 . .
228 N13 C17 C1 .
228 C14 N13 C15 .
228 H141 C14 . .
228 H142 C14 . .
228 C15 C14 C16 .
228 H151 C15 . .
228 H152 C15 . .
228 C16 C15 H161 .
228 H162 C16 . .
228 H161 C16 . .
228 C1 N13 C6 .
228 C6 C1 C5 .
228 H6 C6 . .
228 C5 C6 N4 .
228 C12 C5 H121 .
228 H123 C12 . .
228 H122 C12 . .
228 H121 C12 . .
228 N4 C5 C3 .
228 C3 N4 N7 .
228 N1 C3 . .
228 N7 C3 C11 .
228 C11 N7 NFE .
228 H11 C11 . .
228 NFE C11 C9 .
228 C9 NFE C8 .
228 H9 C9 . .
228 C8 C9 H8 .
228 H8 C8 . END
228 C28 C27 . ADD
228 C27 O31 . ADD
228 C17 C16 . ADD
228 C1 N1 . ADD
228 N7 C8 . 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
228 C28 C23 double 1.390 0.020
228 C28 C27 single 1.390 0.020
228 H28 C28 single 1.083 0.020
228 C27 O31 single 1.370 0.020
228 C27 C26 double 1.487 0.020
228 O31 C30 single 1.426 0.020
228 C30 O29 single 1.426 0.020
228 H301 C30 single 1.092 0.020
228 H302 C30 single 1.092 0.020
228 O29 C26 single 1.370 0.020
228 C26 C25 single 1.390 0.020
228 C25 C24 double 1.390 0.020
228 H25 C25 single 1.083 0.020
228 C24 C23 single 1.390 0.020
228 H24 C24 single 1.083 0.020
228 C23 C22 single 1.511 0.020
228 C22 C21 single 1.524 0.020
228 H221 C22 single 1.092 0.020
228 H222 C22 single 1.092 0.020
228 C21 N20 single 1.450 0.020
228 H211 C21 single 1.092 0.020
228 H212 C21 single 1.092 0.020
228 N20 C18 single 1.330 0.020
228 HN20 N20 single 1.010 0.020
228 C18 O19 double 1.220 0.020
228 C17 C18 single 1.500 0.020
228 C17 C16 single 1.524 0.020
228 N13 C17 single 1.455 0.020
228 H17 C17 single 1.099 0.020
228 C16 C15 single 1.524 0.020
228 H161 C16 single 1.092 0.020
228 H162 C16 single 1.092 0.020
228 C15 C14 single 1.524 0.020
228 H151 C15 single 1.092 0.020
228 H152 C15 single 1.092 0.020
228 C14 N13 single 1.455 0.020
228 H141 C14 single 1.092 0.020
228 H142 C14 single 1.092 0.020
228 C1 N13 single 1.400 0.020
228 C6 C1 single 1.390 0.020
228 C1 N1 double 1.350 0.020
228 N1 C3 single 1.350 0.020
228 C5 C6 double 1.390 0.020
228 H6 C6 single 1.083 0.020
228 C12 C5 single 1.506 0.020
228 N4 C5 single 1.350 0.020
228 H121 C12 single 1.059 0.020
228 H122 C12 single 1.059 0.020
228 H123 C12 single 1.059 0.020
228 C3 N4 double 1.350 0.020
228 N7 C3 single 1.337 0.020
228 N7 C8 single 1.337 0.020
228 C11 N7 single 1.337 0.020
228 C8 C9 double 1.380 0.020
228 H8 C8 single 1.083 0.020
228 C9 NFE single 1.350 0.020
228 H9 C9 single 1.083 0.020
228 NFE C11 double 1.350 0.020
228 H11 C11 single 1.083 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
228 O19 C18 N20 123.000 3.000
228 O19 C18 C17 120.500 3.000
228 N20 C18 C17 116.500 3.000
228 C18 N20 HN20 120.000 3.000
228 C18 N20 C21 121.500 3.000
228 HN20 N20 C21 118.500 3.000
228 N20 C21 H211 109.470 3.000
228 N20 C21 H212 109.470 3.000
228 N20 C21 C22 112.000 3.000
228 H211 C21 H212 107.900 3.000
228 H211 C21 C22 109.470 3.000
228 H212 C21 C22 109.470 3.000
228 C21 C22 H221 109.470 3.000
228 C21 C22 H222 109.470 3.000
228 C21 C22 C23 109.470 3.000
228 H221 C22 H222 107.900 3.000
228 H221 C22 C23 109.470 3.000
228 H222 C22 C23 109.470 3.000
228 C22 C23 C24 120.000 3.000
228 C22 C23 C28 120.000 3.000
228 C24 C23 C28 120.000 3.000
228 C23 C24 H24 120.000 3.000
228 C23 C24 C25 120.000 3.000
228 H24 C24 C25 120.000 3.000
228 C24 C25 H25 120.000 3.000
228 C24 C25 C26 120.000 3.000
228 H25 C25 C26 120.000 3.000
228 C25 C26 O29 120.000 3.000
228 C25 C26 C27 120.000 3.000
228 O29 C26 C27 120.000 3.000
228 C26 O29 C30 120.000 3.000
228 O29 C30 H302 109.470 3.000
228 O29 C30 H301 109.470 3.000
228 O29 C30 O31 109.500 3.000
228 H302 C30 H301 107.900 3.000
228 H302 C30 O31 109.470 3.000
228 H301 C30 O31 109.470 3.000
228 C30 O31 C27 120.000 3.000
228 C26 C27 C28 120.000 3.000
228 C26 C27 O31 120.000 3.000
228 C28 C27 O31 120.000 3.000
228 C23 C28 H28 120.000 3.000
228 C23 C28 C27 120.000 3.000
228 H28 C28 C27 120.000 3.000
228 C18 C17 H17 108.810 3.000
228 C18 C17 N13 111.600 3.000
228 C18 C17 C16 109.470 3.000
228 H17 C17 N13 109.470 3.000
228 H17 C17 C16 108.340 3.000
228 N13 C17 C16 105.000 3.000
228 C17 N13 C14 112.000 3.000
228 C17 N13 C1 120.000 3.000
228 C14 N13 C1 120.000 3.000
228 N13 C14 H141 109.470 3.000
228 N13 C14 H142 109.470 3.000
228 N13 C14 C15 105.000 3.000
228 H141 C14 H142 107.900 3.000
228 H141 C14 C15 109.470 3.000
228 H142 C14 C15 109.470 3.000
228 C14 C15 H151 109.470 3.000
228 C14 C15 H152 109.470 3.000
228 C14 C15 C16 111.000 3.000
228 H151 C15 H152 107.900 3.000
228 H151 C15 C16 109.470 3.000
228 H152 C15 C16 109.470 3.000
228 C15 C16 H162 109.470 3.000
228 C15 C16 H161 109.470 3.000
228 C15 C16 C17 111.000 3.000
228 H162 C16 H161 107.900 3.000
228 H162 C16 C17 109.470 3.000
228 H161 C16 C17 109.470 3.000
228 N13 C1 C6 120.000 3.000
228 N13 C1 N1 120.000 3.000
228 C6 C1 N1 120.000 3.000
228 C1 C6 H6 120.000 3.000
228 C1 C6 C5 120.000 3.000
228 H6 C6 C5 120.000 3.000
228 C6 C5 C12 120.000 3.000
228 C6 C5 N4 120.000 3.000
228 C12 C5 N4 120.000 3.000
228 C5 C12 H123 109.470 3.000
228 C5 C12 H122 109.470 3.000
228 C5 C12 H121 109.470 3.000
228 H123 C12 H122 109.470 3.000
228 H123 C12 H121 109.470 3.000
228 H122 C12 H121 109.470 3.000
228 C5 N4 C3 120.000 3.000
228 N4 C3 N1 120.000 3.000
228 N4 C3 N7 120.000 3.000
228 N1 C3 N7 120.000 3.000
228 C3 N1 C1 120.000 3.000
228 C3 N7 C11 108.000 3.000
228 C3 N7 C8 108.000 3.000
228 C11 N7 C8 108.000 3.000
228 N7 C11 H11 126.000 3.000
228 N7 C11 NFE 108.000 3.000
228 H11 C11 NFE 126.000 3.000
228 C11 NFE C9 108.000 3.000
228 NFE C9 H9 126.000 3.000
228 NFE C9 C8 108.000 3.000
228 H9 C9 C8 126.000 3.000
228 C9 C8 H8 126.000 3.000
228 C9 C8 N7 108.000 3.000
228 H8 C8 N7 126.000 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
228 CONST_1 O19 C18 N20 C21 0.000 0.000 0
228 var_1 C18 N20 C21 C22 -90.049 20.000 3
228 var_2 N20 C21 C22 C23 -178.860 20.000 3
228 var_3 C21 C22 C23 C28 90.063 20.000 2
228 CONST_2 C22 C23 C24 C25 180.000 0.000 0
228 CONST_3 C23 C24 C25 C26 0.000 0.000 0
228 CONST_4 C24 C25 C26 C27 0.000 0.000 0
228 var_4 C25 C26 O29 C30 180.000 20.000 1
228 var_5 C26 O29 C30 O31 0.000 20.000 1
228 var_6 O29 C30 O31 C27 0.000 20.000 1
228 CONST_5 C25 C26 C27 C28 0.000 0.000 0
228 var_7 C26 C27 O31 C30 0.000 20.000 1
228 CONST_6 C22 C23 C28 C27 180.000 0.000 0
228 CONST_7 C23 C28 C27 C26 0.000 0.000 0
228 var_8 O19 C18 C17 N13 26.444 20.000 3
228 var_9 C18 C17 C16 C15 90.000 20.000 3
228 var_10 C18 C17 N13 C1 90.000 20.000 3
228 var_11 C17 N13 C14 C15 0.000 20.000 1
228 var_12 N13 C14 C15 C16 -30.000 20.000 3
228 var_13 C14 C15 C16 C17 30.000 20.000 3
228 var_14 C17 N13 C1 C6 172.199 20.000 1
228 CONST_8 N13 C1 N1 C3 180.000 0.000 0
228 CONST_9 N13 C1 C6 C5 180.000 0.000 0
228 CONST_10 C1 C6 C5 N4 0.000 0.000 0
228 var_15 C6 C5 C12 H121 -146.701 20.000 1
228 CONST_11 C6 C5 N4 C3 0.000 0.000 0
228 CONST_12 C5 N4 C3 N7 180.000 0.000 0
228 CONST_13 N4 C3 N1 C1 0.000 0.000 0
228 var_16 N4 C3 N7 C11 -0.043 20.000 1
228 CONST_14 C3 N7 C8 C9 180.000 0.000 0
228 CONST_15 C3 N7 C11 NFE 180.000 0.000 0
228 CONST_16 N7 C11 NFE C9 0.000 0.000 0
228 CONST_17 C11 NFE C9 C8 0.000 0.000 0
228 CONST_18 NFE C9 C8 N7 0.000 0.000 0
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
228 chir_01 C17 C18 C16 N13 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
228 plan-1 C28 0.020
228 plan-1 C27 0.020
228 plan-1 C23 0.020
228 plan-1 H28 0.020
228 plan-1 C26 0.020
228 plan-1 C25 0.020
228 plan-1 C24 0.020
228 plan-1 O31 0.020
228 plan-1 O29 0.020
228 plan-1 H25 0.020
228 plan-1 H24 0.020
228 plan-1 C22 0.020
228 plan-2 N20 0.020
228 plan-2 C21 0.020
228 plan-2 C18 0.020
228 plan-2 HN20 0.020
228 plan-3 C18 0.020
228 plan-3 N20 0.020
228 plan-3 O19 0.020
228 plan-3 C17 0.020
228 plan-3 HN20 0.020
228 plan-4 N13 0.020
228 plan-4 C17 0.020
228 plan-4 C14 0.020
228 plan-4 C1 0.020
228 plan-5 C1 0.020
228 plan-5 N13 0.020
228 plan-5 N1 0.020
228 plan-5 C6 0.020
228 plan-5 C5 0.020
228 plan-5 N4 0.020
228 plan-5 C3 0.020
228 plan-5 H6 0.020
228 plan-5 C12 0.020
228 plan-5 N7 0.020
228 plan-6 N7 0.020
228 plan-6 C3 0.020
228 plan-6 C8 0.020
228 plan-6 C11 0.020
228 plan-6 C9 0.020
228 plan-6 NFE 0.020
228 plan-6 H8 0.020
228 plan-6 H9 0.020
228 plan-6 H11 0.020
# ------------------------------------------------------
|
