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
|
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
IM8 IM8 '2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-M' non-polymer 55 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IM8
#
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
IM8 CL CL CL 0.000 0.000 0.000 0.000
IM8 C13 C CR6 0.000 -1.666 0.038 -0.487
IM8 C12 C CR16 0.000 -1.994 0.314 -1.804
IM8 H12 H H 0.000 -1.210 0.507 -2.527
IM8 C11 C CR16 0.000 -3.315 0.345 -2.197
IM8 H11 H H 0.000 -3.570 0.558 -3.228
IM8 C14 C CR16 0.000 -2.662 -0.205 0.444
IM8 H14 H H 0.000 -2.400 -0.422 1.472
IM8 C15 C CR16 0.000 -3.987 -0.172 0.065
IM8 H15 H H 0.000 -4.765 -0.356 0.796
IM8 C10 C CR6 0.000 -4.324 0.099 -1.263
IM8 C9 C C 0.000 -5.741 0.131 -1.676
IM8 O1 O O 0.000 -6.029 0.275 -2.849
IM8 N N NR5 0.000 -6.715 0.003 -0.755
IM8 C8 C CR5 0.000 -7.242 1.031 -0.011
IM8 C16 C CH3 0.000 -6.815 2.473 -0.105
IM8 H163 H H 0.000 -6.482 2.679 -1.089
IM8 H162 H H 0.000 -7.635 3.100 0.130
IM8 H161 H H 0.000 -6.026 2.653 0.579
IM8 C C CR56 0.000 -7.337 -1.186 -0.413
IM8 C5 C CR16 0.000 -7.193 -2.497 -0.848
IM8 H5 H H 0.000 -6.465 -2.736 -1.613
IM8 C4 C CR16 0.000 -7.976 -3.493 -0.305
IM8 H4 H H 0.000 -7.858 -4.514 -0.648
IM8 C3 C CR6 0.000 -8.915 -3.200 0.678
IM8 O O O2 0.000 -9.679 -4.193 1.204
IM8 C6 C CH3 0.000 -9.289 -5.403 0.552
IM8 H63 H H 0.000 -9.455 -5.313 -0.490
IM8 H62 H H 0.000 -8.261 -5.585 0.731
IM8 H61 H H 0.000 -9.861 -6.210 0.932
IM8 C1 C CR56 0.000 -8.281 -0.886 0.584
IM8 C2 C CR16 0.000 -9.074 -1.900 1.123
IM8 H2 H H 0.000 -9.809 -1.671 1.884
IM8 C7 C CR5 0.000 -8.191 0.561 0.811
IM8 C17 C CH2 0.000 -9.007 1.366 1.789
IM8 H171 H H 0.000 -8.420 2.219 2.137
IM8 H172 H H 0.000 -9.276 0.739 2.641
IM8 C18 C C 0.000 -10.259 1.859 1.111
IM8 O2 O O 0.000 -10.469 1.584 -0.051
IM8 N2 N NH1 0.000 -11.147 2.607 1.798
IM8 HN2 H H 0.000 -10.972 2.836 2.766
IM8 C19 C CH1 0.000 -12.364 3.086 1.139
IM8 H19 H H 0.000 -12.145 3.317 0.087
IM8 C21 C CH2 0.000 -12.862 4.349 1.845
IM8 H211 H H 0.000 -12.994 4.142 2.909
IM8 H212 H H 0.000 -13.817 4.655 1.414
IM8 C22 C CH3 0.000 -11.837 5.471 1.666
IM8 H223 H H 0.000 -10.909 5.176 2.085
IM8 H222 H H 0.000 -11.707 5.673 0.633
IM8 H221 H H 0.000 -12.179 6.348 2.154
IM8 C20 C CH2 0.000 -13.443 2.004 1.211
IM8 H201 H H 0.000 -13.055 1.076 0.785
IM8 H202 H H 0.000 -14.318 2.325 0.643
IM8 O3 O OH1 0.000 -13.811 1.787 2.575
IM8 HO3 H H 0.000 -14.492 1.102 2.619
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
IM8 CL n/a C13 START
IM8 C13 CL C14 .
IM8 C12 C13 C11 .
IM8 H12 C12 . .
IM8 C11 C12 H11 .
IM8 H11 C11 . .
IM8 C14 C13 C15 .
IM8 H14 C14 . .
IM8 C15 C14 C10 .
IM8 H15 C15 . .
IM8 C10 C15 C9 .
IM8 C9 C10 N .
IM8 O1 C9 . .
IM8 N C9 C .
IM8 C8 N C16 .
IM8 C16 C8 H161 .
IM8 H163 C16 . .
IM8 H162 C16 . .
IM8 H161 C16 . .
IM8 C N C1 .
IM8 C5 C C4 .
IM8 H5 C5 . .
IM8 C4 C5 C3 .
IM8 H4 C4 . .
IM8 C3 C4 O .
IM8 O C3 C6 .
IM8 C6 O H61 .
IM8 H63 C6 . .
IM8 H62 C6 . .
IM8 H61 C6 . .
IM8 C1 C C7 .
IM8 C2 C1 H2 .
IM8 H2 C2 . .
IM8 C7 C1 C17 .
IM8 C17 C7 C18 .
IM8 H171 C17 . .
IM8 H172 C17 . .
IM8 C18 C17 N2 .
IM8 O2 C18 . .
IM8 N2 C18 C19 .
IM8 HN2 N2 . .
IM8 C19 N2 C20 .
IM8 H19 C19 . .
IM8 C21 C19 C22 .
IM8 H211 C21 . .
IM8 H212 C21 . .
IM8 C22 C21 H221 .
IM8 H223 C22 . .
IM8 H222 C22 . .
IM8 H221 C22 . .
IM8 C20 C19 O3 .
IM8 H201 C20 . .
IM8 H202 C20 . .
IM8 O3 C20 HO3 .
IM8 HO3 O3 . END
IM8 C2 C3 . ADD
IM8 C7 C8 . ADD
IM8 C10 C11 . 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
IM8 C2 C3 single 1.390 0.020
IM8 C2 C1 double 1.390 0.020
IM8 H2 C2 single 1.083 0.020
IM8 C3 C4 double 1.390 0.020
IM8 O C3 single 1.370 0.020
IM8 C4 C5 single 1.390 0.020
IM8 H4 C4 single 1.083 0.020
IM8 C5 C double 1.390 0.020
IM8 H5 C5 single 1.083 0.020
IM8 C6 O single 1.426 0.020
IM8 H61 C6 single 1.059 0.020
IM8 H62 C6 single 1.059 0.020
IM8 H63 C6 single 1.059 0.020
IM8 C7 C8 double 1.490 0.020
IM8 C7 C1 single 1.490 0.020
IM8 C17 C7 single 1.510 0.020
IM8 C16 C8 single 1.506 0.020
IM8 C8 N single 1.337 0.020
IM8 C9 C10 single 1.500 0.020
IM8 N C9 single 1.365 0.020
IM8 O1 C9 double 1.220 0.020
IM8 C1 C single 1.490 0.020
IM8 C N single 1.337 0.020
IM8 C10 C11 single 1.390 0.020
IM8 C10 C15 double 1.390 0.020
IM8 C11 C12 double 1.390 0.020
IM8 H11 C11 single 1.083 0.020
IM8 C12 C13 single 1.390 0.020
IM8 H12 C12 single 1.083 0.020
IM8 C14 C13 double 1.390 0.020
IM8 C13 CL single 1.795 0.020
IM8 C15 C14 single 1.390 0.020
IM8 H14 C14 single 1.083 0.020
IM8 H15 C15 single 1.083 0.020
IM8 H161 C16 single 1.059 0.020
IM8 H162 C16 single 1.059 0.020
IM8 H163 C16 single 1.059 0.020
IM8 C18 C17 single 1.510 0.020
IM8 H171 C17 single 1.092 0.020
IM8 H172 C17 single 1.092 0.020
IM8 O2 C18 double 1.220 0.020
IM8 N2 C18 single 1.330 0.020
IM8 O3 C20 single 1.432 0.020
IM8 HO3 O3 single 0.967 0.020
IM8 C19 N2 single 1.450 0.020
IM8 HN2 N2 single 1.010 0.020
IM8 C20 C19 single 1.524 0.020
IM8 C21 C19 single 1.524 0.020
IM8 H19 C19 single 1.099 0.020
IM8 H201 C20 single 1.092 0.020
IM8 H202 C20 single 1.092 0.020
IM8 C22 C21 single 1.513 0.020
IM8 H211 C21 single 1.092 0.020
IM8 H212 C21 single 1.092 0.020
IM8 H221 C22 single 1.059 0.020
IM8 H222 C22 single 1.059 0.020
IM8 H223 C22 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
IM8 CL C13 C12 120.000 3.000
IM8 CL C13 C14 120.000 3.000
IM8 C12 C13 C14 120.000 3.000
IM8 C13 C12 H12 120.000 3.000
IM8 C13 C12 C11 120.000 3.000
IM8 H12 C12 C11 120.000 3.000
IM8 C12 C11 H11 120.000 3.000
IM8 C12 C11 C10 120.000 3.000
IM8 H11 C11 C10 120.000 3.000
IM8 C13 C14 H14 120.000 3.000
IM8 C13 C14 C15 120.000 3.000
IM8 H14 C14 C15 120.000 3.000
IM8 C14 C15 H15 120.000 3.000
IM8 C14 C15 C10 120.000 3.000
IM8 H15 C15 C10 120.000 3.000
IM8 C15 C10 C9 120.000 3.000
IM8 C15 C10 C11 120.000 3.000
IM8 C9 C10 C11 120.000 3.000
IM8 C10 C9 O1 120.500 3.000
IM8 C10 C9 N 120.000 3.000
IM8 O1 C9 N 120.000 3.000
IM8 C9 N C8 108.000 3.000
IM8 C9 N C 108.000 3.000
IM8 C8 N C 108.000 3.000
IM8 N C8 C16 126.000 3.000
IM8 N C8 C7 108.000 3.000
IM8 C16 C8 C7 126.000 3.000
IM8 C8 C16 H163 109.470 3.000
IM8 C8 C16 H162 109.470 3.000
IM8 C8 C16 H161 109.470 3.000
IM8 H163 C16 H162 109.470 3.000
IM8 H163 C16 H161 109.470 3.000
IM8 H162 C16 H161 109.470 3.000
IM8 N C C5 132.000 3.000
IM8 N C C1 108.000 3.000
IM8 C5 C C1 120.000 3.000
IM8 C C5 H5 120.000 3.000
IM8 C C5 C4 120.000 3.000
IM8 H5 C5 C4 120.000 3.000
IM8 C5 C4 H4 120.000 3.000
IM8 C5 C4 C3 120.000 3.000
IM8 H4 C4 C3 120.000 3.000
IM8 C4 C3 O 120.000 3.000
IM8 C4 C3 C2 120.000 3.000
IM8 O C3 C2 120.000 3.000
IM8 C3 O C6 120.000 3.000
IM8 O C6 H63 109.470 3.000
IM8 O C6 H62 109.470 3.000
IM8 O C6 H61 109.470 3.000
IM8 H63 C6 H62 109.470 3.000
IM8 H63 C6 H61 109.470 3.000
IM8 H62 C6 H61 109.470 3.000
IM8 C C1 C2 120.000 3.000
IM8 C C1 C7 108.000 3.000
IM8 C2 C1 C7 126.000 3.000
IM8 C1 C2 H2 120.000 3.000
IM8 C1 C2 C3 120.000 3.000
IM8 H2 C2 C3 120.000 3.000
IM8 C1 C7 C17 126.000 3.000
IM8 C1 C7 C8 108.000 3.000
IM8 C17 C7 C8 126.000 3.000
IM8 C7 C17 H171 109.470 3.000
IM8 C7 C17 H172 109.470 3.000
IM8 C7 C17 C18 109.500 3.000
IM8 H171 C17 H172 107.900 3.000
IM8 H171 C17 C18 109.470 3.000
IM8 H172 C17 C18 109.470 3.000
IM8 C17 C18 O2 120.500 3.000
IM8 C17 C18 N2 116.500 3.000
IM8 O2 C18 N2 123.000 3.000
IM8 C18 N2 HN2 120.000 3.000
IM8 C18 N2 C19 121.500 3.000
IM8 HN2 N2 C19 118.500 3.000
IM8 N2 C19 H19 108.550 3.000
IM8 N2 C19 C21 110.000 3.000
IM8 N2 C19 C20 110.000 3.000
IM8 H19 C19 C21 108.340 3.000
IM8 H19 C19 C20 108.340 3.000
IM8 C21 C19 C20 109.470 3.000
IM8 C19 C21 H211 109.470 3.000
IM8 C19 C21 H212 109.470 3.000
IM8 C19 C21 C22 111.000 3.000
IM8 H211 C21 H212 107.900 3.000
IM8 H211 C21 C22 109.470 3.000
IM8 H212 C21 C22 109.470 3.000
IM8 C21 C22 H223 109.470 3.000
IM8 C21 C22 H222 109.470 3.000
IM8 C21 C22 H221 109.470 3.000
IM8 H223 C22 H222 109.470 3.000
IM8 H223 C22 H221 109.470 3.000
IM8 H222 C22 H221 109.470 3.000
IM8 C19 C20 H201 109.470 3.000
IM8 C19 C20 H202 109.470 3.000
IM8 C19 C20 O3 109.470 3.000
IM8 H201 C20 H202 107.900 3.000
IM8 H201 C20 O3 109.470 3.000
IM8 H202 C20 O3 109.470 3.000
IM8 C20 O3 HO3 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
IM8 CONST_1 CL C13 C12 C11 180.000 0.000 0
IM8 CONST_2 C13 C12 C11 C10 0.000 0.000 0
IM8 CONST_3 CL C13 C14 C15 180.000 0.000 0
IM8 CONST_4 C13 C14 C15 C10 0.000 0.000 0
IM8 CONST_5 C14 C15 C10 C9 180.000 0.000 0
IM8 CONST_6 C15 C10 C11 C12 0.000 0.000 0
IM8 var_1 C15 C10 C9 N 5.144 20.000 1
IM8 var_2 C10 C9 N C -94.467 20.000 1
IM8 CONST_7 C9 N C8 C16 0.000 0.000 0
IM8 var_3 N C8 C16 H161 -90.033 20.000 1
IM8 CONST_8 C9 N C C1 180.000 0.000 0
IM8 CONST_9 N C C5 C4 180.000 0.000 0
IM8 CONST_10 C C5 C4 C3 0.000 0.000 0
IM8 CONST_11 C5 C4 C3 O 180.000 0.000 0
IM8 var_4 C4 C3 O C6 0.024 20.000 1
IM8 var_5 C3 O C6 H61 179.973 20.000 1
IM8 CONST_12 N C C1 C7 0.000 0.000 0
IM8 CONST_13 C C1 C2 C3 0.000 0.000 0
IM8 CONST_14 C1 C2 C3 C4 0.000 0.000 0
IM8 CONST_15 C C1 C7 C17 180.000 0.000 0
IM8 CONST_16 C1 C7 C8 N 0.000 0.000 0
IM8 var_6 C1 C7 C17 C18 -90.292 20.000 2
IM8 var_7 C7 C17 C18 N2 179.967 20.000 3
IM8 CONST_17 C17 C18 N2 C19 180.000 0.000 0
IM8 var_8 C18 N2 C19 C20 85.081 20.000 3
IM8 var_9 N2 C19 C21 C22 65.084 20.000 3
IM8 var_10 C19 C21 C22 H221 179.986 20.000 3
IM8 var_11 N2 C19 C20 O3 64.950 20.000 3
IM8 var_12 C19 C20 O3 HO3 -179.977 20.000 1
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
IM8 chir_01 C19 N2 C20 C21 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
IM8 plan-1 C2 0.020
IM8 plan-1 C3 0.020
IM8 plan-1 C1 0.020
IM8 plan-1 H2 0.020
IM8 plan-1 C4 0.020
IM8 plan-1 C5 0.020
IM8 plan-1 O 0.020
IM8 plan-1 H4 0.020
IM8 plan-1 C 0.020
IM8 plan-1 H5 0.020
IM8 plan-1 C7 0.020
IM8 plan-1 C8 0.020
IM8 plan-1 C17 0.020
IM8 plan-1 N 0.020
IM8 plan-1 C16 0.020
IM8 plan-1 C9 0.020
IM8 plan-2 C9 0.020
IM8 plan-2 C10 0.020
IM8 plan-2 N 0.020
IM8 plan-2 O1 0.020
IM8 plan-3 C10 0.020
IM8 plan-3 C9 0.020
IM8 plan-3 C11 0.020
IM8 plan-3 C15 0.020
IM8 plan-3 C12 0.020
IM8 plan-3 C13 0.020
IM8 plan-3 C14 0.020
IM8 plan-3 H11 0.020
IM8 plan-3 H12 0.020
IM8 plan-3 CL 0.020
IM8 plan-3 H14 0.020
IM8 plan-3 H15 0.020
IM8 plan-4 C18 0.020
IM8 plan-4 C17 0.020
IM8 plan-4 O2 0.020
IM8 plan-4 N2 0.020
IM8 plan-4 HN2 0.020
IM8 plan-5 N2 0.020
IM8 plan-5 C18 0.020
IM8 plan-5 C19 0.020
IM8 plan-5 HN2 0.020
# ------------------------------------------------------
|
