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
|
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
R04 R04 '(2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5' non-polymer 51 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R04
#
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
R04 BR27 BR BR 0.000 0.000 0.000 0.000
R04 C4D C CR6 0.000 -1.869 -0.035 0.285
R04 C5D C CR16 0.000 -2.711 -0.486 -0.716
R04 H5D H H 0.000 -2.299 -0.814 -1.663
R04 C6D C CR16 0.000 -4.076 -0.519 -0.510
R04 H6D H H 0.000 -4.733 -0.882 -1.291
R04 C3D C CR16 0.000 -2.389 0.391 1.494
R04 H3D H H 0.000 -1.726 0.744 2.274
R04 C2D C CR16 0.000 -3.753 0.366 1.709
R04 H2D H H 0.000 -4.159 0.699 2.656
R04 C1D C CR6 0.000 -4.605 -0.086 0.703
R04 C3C C CR5 0.000 -6.070 -0.114 0.927
R04 N2C N NRD5 0.000 -6.678 -0.465 2.035
R04 N1C N NR5 0.000 -8.063 -0.366 1.872
R04 C1E C CH3 0.000 -9.061 -0.677 2.897
R04 H1E3 H H 0.000 -8.650 -0.484 3.853
R04 H1E2 H H 0.000 -9.915 -0.072 2.747
R04 H1E1 H H 0.000 -9.329 -1.697 2.824
R04 C3P C CR56 0.000 -7.103 0.246 -0.049
R04 C7P C CR56 0.000 -8.338 0.069 0.600
R04 C7C C CR16 0.000 -9.519 0.337 -0.087
R04 H7C H H 0.000 -10.476 0.205 0.403
R04 C4C C CR16 0.000 -7.070 0.689 -1.374
R04 H4C H H 0.000 -6.120 0.831 -1.874
R04 C5C C CR6 0.000 -8.236 0.942 -2.035
R04 F F F 0.000 -8.201 1.371 -3.316
R04 C6C C CR6 0.000 -9.464 0.774 -1.397
R04 O O O2 0.000 -10.617 1.037 -2.067
R04 C4B C CH2 0.000 -11.691 0.769 -1.165
R04 H4B1 H H 0.000 -11.598 1.412 -0.287
R04 H4B2 H H 0.000 -11.653 -0.277 -0.854
R04 C3B C C1 0.000 -13.004 1.043 -1.852
R04 H3B H H 0.000 -13.220 2.028 -2.228
R04 C2B C C1 0.000 -13.884 0.081 -1.991
R04 H2B H H 0.000 -13.668 -0.905 -1.615
R04 C1B C CH2 0.000 -15.197 0.354 -2.678
R04 H1B1 H H 0.000 -15.234 1.401 -2.988
R04 H1B2 H H 0.000 -16.018 0.151 -1.987
R04 N1 N NT 0.000 -15.321 -0.511 -3.857
R04 C1F C CH3 0.000 -15.416 -1.890 -3.360
R04 H1F3 H H 0.000 -16.199 -1.956 -2.650
R04 H1F2 H H 0.000 -15.616 -2.544 -4.169
R04 H1F1 H H 0.000 -14.501 -2.164 -2.903
R04 C1A C CH2 0.000 -16.616 -0.197 -4.477
R04 H1A1 H H 0.000 -16.635 0.857 -4.763
R04 H1A2 H H 0.000 -17.418 -0.394 -3.762
R04 C2A C C1 0.000 -16.809 -1.055 -5.700
R04 H2A H H 0.000 -16.108 -0.995 -6.516
R04 C3A C C2 0.000 -17.829 -1.873 -5.772
R04 H3A2 H H 0.000 -18.527 -1.930 -4.956
R04 H3A1 H H 0.000 -17.963 -2.485 -6.645
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
R04 BR27 n/a C4D START
R04 C4D BR27 C3D .
R04 C5D C4D C6D .
R04 H5D C5D . .
R04 C6D C5D H6D .
R04 H6D C6D . .
R04 C3D C4D C2D .
R04 H3D C3D . .
R04 C2D C3D C1D .
R04 H2D C2D . .
R04 C1D C2D C3C .
R04 C3C C1D C3P .
R04 N2C C3C N1C .
R04 N1C N2C C1E .
R04 C1E N1C H1E1 .
R04 H1E3 C1E . .
R04 H1E2 C1E . .
R04 H1E1 C1E . .
R04 C3P C3C C4C .
R04 C7P C3P C7C .
R04 C7C C7P H7C .
R04 H7C C7C . .
R04 C4C C3P C5C .
R04 H4C C4C . .
R04 C5C C4C C6C .
R04 F C5C . .
R04 C6C C5C O .
R04 O C6C C4B .
R04 C4B O C3B .
R04 H4B1 C4B . .
R04 H4B2 C4B . .
R04 C3B C4B C2B .
R04 H3B C3B . .
R04 C2B C3B C1B .
R04 H2B C2B . .
R04 C1B C2B N1 .
R04 H1B1 C1B . .
R04 H1B2 C1B . .
R04 N1 C1B C1A .
R04 C1F N1 H1F1 .
R04 H1F3 C1F . .
R04 H1F2 C1F . .
R04 H1F1 C1F . .
R04 C1A N1 C2A .
R04 H1A1 C1A . .
R04 H1A2 C1A . .
R04 C2A C1A C3A .
R04 H2A C2A . .
R04 C3A C2A H3A1 .
R04 H3A2 C3A . .
R04 H3A1 C3A . END
R04 C6C C7C . ADD
R04 C7P N1C . ADD
R04 C1D C6D . 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
R04 C3A C2A double 1.320 0.020
R04 H3A1 C3A single 1.077 0.020
R04 H3A2 C3A single 1.077 0.020
R04 C2A C1A single 1.510 0.020
R04 H2A C2A single 1.077 0.020
R04 C1A N1 single 1.469 0.020
R04 H1A1 C1A single 1.092 0.020
R04 H1A2 C1A single 1.092 0.020
R04 N1 C1B single 1.469 0.020
R04 C1F N1 single 1.469 0.020
R04 C1B C2B single 1.510 0.020
R04 H1B1 C1B single 1.092 0.020
R04 H1B2 C1B single 1.092 0.020
R04 C2B C3B double 1.330 0.020
R04 H2B C2B single 1.077 0.020
R04 C3B C4B single 1.510 0.020
R04 H3B C3B single 1.077 0.020
R04 C4B O single 1.426 0.020
R04 H4B1 C4B single 1.092 0.020
R04 H4B2 C4B single 1.092 0.020
R04 O C6C single 1.370 0.020
R04 C6C C7C double 1.390 0.020
R04 C6C C5C single 1.487 0.020
R04 C7C C7P single 1.390 0.020
R04 H7C C7C single 1.083 0.020
R04 C7P N1C single 1.337 0.020
R04 C7P C3P double 1.490 0.020
R04 N1C N2C single 1.402 0.020
R04 C1E N1C single 1.485 0.020
R04 N2C C3C double 1.350 0.020
R04 C3P C3C single 1.490 0.020
R04 C3C C1D single 1.490 0.020
R04 C4C C3P single 1.390 0.020
R04 C5C C4C double 1.390 0.020
R04 H4C C4C single 1.083 0.020
R04 F C5C single 1.345 0.020
R04 C1D C6D double 1.390 0.020
R04 C1D C2D single 1.390 0.020
R04 C6D C5D single 1.390 0.020
R04 H6D C6D single 1.083 0.020
R04 C5D C4D double 1.390 0.020
R04 H5D C5D single 1.083 0.020
R04 C3D C4D single 1.390 0.020
R04 C4D BR27 single 1.890 0.020
R04 C2D C3D double 1.390 0.020
R04 H3D C3D single 1.083 0.020
R04 H2D C2D single 1.083 0.020
R04 H1E1 C1E single 1.059 0.020
R04 H1E2 C1E single 1.059 0.020
R04 H1E3 C1E single 1.059 0.020
R04 H1F1 C1F single 1.059 0.020
R04 H1F2 C1F single 1.059 0.020
R04 H1F3 C1F 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
R04 BR27 C4D C5D 120.000 3.000
R04 BR27 C4D C3D 120.000 3.000
R04 C5D C4D C3D 120.000 3.000
R04 C4D C5D H5D 120.000 3.000
R04 C4D C5D C6D 120.000 3.000
R04 H5D C5D C6D 120.000 3.000
R04 C5D C6D H6D 120.000 3.000
R04 C5D C6D C1D 120.000 3.000
R04 H6D C6D C1D 120.000 3.000
R04 C4D C3D H3D 120.000 3.000
R04 C4D C3D C2D 120.000 3.000
R04 H3D C3D C2D 120.000 3.000
R04 C3D C2D H2D 120.000 3.000
R04 C3D C2D C1D 120.000 3.000
R04 H2D C2D C1D 120.000 3.000
R04 C2D C1D C3C 120.000 3.000
R04 C2D C1D C6D 120.000 3.000
R04 C3C C1D C6D 120.000 3.000
R04 C1D C3C N2C 126.000 3.000
R04 C1D C3C C3P 126.000 3.000
R04 N2C C3C C3P 108.000 3.000
R04 C3C N2C N1C 108.000 3.000
R04 N2C N1C C1E 108.000 3.000
R04 N2C N1C C7P 108.000 3.000
R04 C1E N1C C7P 126.000 3.000
R04 N1C C1E H1E3 109.470 3.000
R04 N1C C1E H1E2 109.470 3.000
R04 N1C C1E H1E1 109.470 3.000
R04 H1E3 C1E H1E2 109.470 3.000
R04 H1E3 C1E H1E1 109.470 3.000
R04 H1E2 C1E H1E1 109.470 3.000
R04 C3C C3P C7P 108.000 3.000
R04 C3C C3P C4C 126.000 3.000
R04 C7P C3P C4C 120.000 3.000
R04 C3P C7P C7C 120.000 3.000
R04 C3P C7P N1C 108.000 3.000
R04 C7C C7P N1C 132.000 3.000
R04 C7P C7C H7C 120.000 3.000
R04 C7P C7C C6C 120.000 3.000
R04 H7C C7C C6C 120.000 3.000
R04 C3P C4C H4C 120.000 3.000
R04 C3P C4C C5C 120.000 3.000
R04 H4C C4C C5C 120.000 3.000
R04 C4C C5C F 120.000 3.000
R04 C4C C5C C6C 120.000 3.000
R04 F C5C C6C 120.000 3.000
R04 C5C C6C O 120.000 3.000
R04 C5C C6C C7C 120.000 3.000
R04 O C6C C7C 120.000 3.000
R04 C6C O C4B 120.000 3.000
R04 O C4B H4B1 109.470 3.000
R04 O C4B H4B2 109.470 3.000
R04 O C4B C3B 109.500 3.000
R04 H4B1 C4B H4B2 107.900 3.000
R04 H4B1 C4B C3B 109.470 3.000
R04 H4B2 C4B C3B 109.470 3.000
R04 C4B C3B H3B 120.000 3.000
R04 C4B C3B C2B 120.000 3.000
R04 H3B C3B C2B 120.000 3.000
R04 C3B C2B H2B 120.000 3.000
R04 C3B C2B C1B 120.000 3.000
R04 H2B C2B C1B 120.000 3.000
R04 C2B C1B H1B1 109.470 3.000
R04 C2B C1B H1B2 109.470 3.000
R04 C2B C1B N1 109.500 3.000
R04 H1B1 C1B H1B2 107.900 3.000
R04 H1B1 C1B N1 109.470 3.000
R04 H1B2 C1B N1 109.470 3.000
R04 C1B N1 C1F 109.470 3.000
R04 C1B N1 C1A 109.470 3.000
R04 C1F N1 C1A 109.470 3.000
R04 N1 C1F H1F3 109.470 3.000
R04 N1 C1F H1F2 109.470 3.000
R04 N1 C1F H1F1 109.470 3.000
R04 H1F3 C1F H1F2 109.470 3.000
R04 H1F3 C1F H1F1 109.470 3.000
R04 H1F2 C1F H1F1 109.470 3.000
R04 N1 C1A H1A1 109.470 3.000
R04 N1 C1A H1A2 109.470 3.000
R04 N1 C1A C2A 109.500 3.000
R04 H1A1 C1A H1A2 107.900 3.000
R04 H1A1 C1A C2A 109.470 3.000
R04 H1A2 C1A C2A 109.470 3.000
R04 C1A C2A H2A 120.000 3.000
R04 C1A C2A C3A 120.000 3.000
R04 H2A C2A C3A 120.000 3.000
R04 C2A C3A H3A2 120.000 3.000
R04 C2A C3A H3A1 120.000 3.000
R04 H3A2 C3A H3A1 120.000 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
R04 CONST_1 BR27 C4D C5D C6D 180.000 0.000 0
R04 CONST_2 C4D C5D C6D C1D 0.000 0.000 0
R04 CONST_3 BR27 C4D C3D C2D 180.000 0.000 0
R04 CONST_4 C4D C3D C2D C1D 0.000 0.000 0
R04 CONST_5 C3D C2D C1D C3C 180.000 0.000 0
R04 CONST_6 C2D C1D C6D C5D 0.000 0.000 0
R04 var_1 C2D C1D C3C C3P 140.064 20.000 1
R04 CONST_7 C1D C3C N2C N1C 180.000 0.000 0
R04 CONST_8 C3C N2C N1C C1E 180.000 0.000 0
R04 var_2 N2C N1C C1E H1E1 -90.030 20.000 1
R04 CONST_9 C1D C3C C3P C4C 0.000 0.000 0
R04 CONST_10 C3C C3P C7P C7C 180.000 0.000 0
R04 CONST_11 C3P C7P N1C N2C 0.000 0.000 0
R04 CONST_12 C3P C7P C7C C6C 0.000 0.000 0
R04 CONST_13 C3C C3P C4C C5C 180.000 0.000 0
R04 CONST_14 C3P C4C C5C C6C 0.000 0.000 0
R04 CONST_15 C4C C5C C6C O 180.000 0.000 0
R04 CONST_16 C5C C6C C7C C7P 0.000 0.000 0
R04 var_3 C5C C6C O C4B 179.704 20.000 1
R04 var_4 C6C O C4B C3B -179.996 20.000 1
R04 var_5 O C4B C3B C2B 120.028 20.000 1
R04 CONST_17 C4B C3B C2B C1B 180.000 0.000 0
R04 var_6 C3B C2B C1B N1 120.021 20.000 1
R04 var_7 C2B C1B N1 C1A 179.960 20.000 1
R04 var_8 C1B N1 C1F H1F1 -66.278 20.000 1
R04 var_9 C1B N1 C1A C2A 179.982 20.000 1
R04 var_10 N1 C1A C2A C3A 120.039 20.000 1
R04 CONST_18 C1A C2A C3A H3A1 -179.921 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
R04 chir_01 N1 C1A C1B C1F 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
R04 plan-1 C3A 0.020
R04 plan-1 C2A 0.020
R04 plan-1 H3A1 0.020
R04 plan-1 H3A2 0.020
R04 plan-1 C1A 0.020
R04 plan-1 H2A 0.020
R04 plan-2 C2B 0.020
R04 plan-2 C1B 0.020
R04 plan-2 C3B 0.020
R04 plan-2 H2B 0.020
R04 plan-2 C4B 0.020
R04 plan-2 H3B 0.020
R04 plan-3 C6C 0.020
R04 plan-3 O 0.020
R04 plan-3 C7C 0.020
R04 plan-3 C5C 0.020
R04 plan-3 C4C 0.020
R04 plan-3 C7P 0.020
R04 plan-3 H7C 0.020
R04 plan-3 N1C 0.020
R04 plan-3 C3P 0.020
R04 plan-3 N2C 0.020
R04 plan-3 C3C 0.020
R04 plan-3 C1E 0.020
R04 plan-3 C1D 0.020
R04 plan-3 H4C 0.020
R04 plan-3 F 0.020
R04 plan-4 C1D 0.020
R04 plan-4 C3C 0.020
R04 plan-4 C6D 0.020
R04 plan-4 C2D 0.020
R04 plan-4 C5D 0.020
R04 plan-4 C4D 0.020
R04 plan-4 C3D 0.020
R04 plan-4 H6D 0.020
R04 plan-4 H5D 0.020
R04 plan-4 BR27 0.020
R04 plan-4 H3D 0.020
R04 plan-4 H2D 0.020
# ------------------------------------------------------
|
