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
|
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
CID CID '"6-(4-CHLOROPHENYL)IMIDAZO[2,1-B][1,' non-polymer 39 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CID
#
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
CID CL19 CL CL 0.000 0.000 0.000 0.000
CID C17 C CR6 0.000 -1.392 -0.006 -1.038
CID C13 C CR16 0.000 -2.465 0.822 -0.758
CID H13 H H 0.000 -2.437 1.470 0.110
CID C8 C CR16 0.000 -3.572 0.824 -1.583
CID H8 H H 0.000 -4.408 1.478 -1.367
CID C12 C CR16 0.000 -1.427 -0.844 -2.140
CID H12 H H 0.000 -0.586 -1.493 -2.352
CID C7 C CR16 0.000 -2.529 -0.853 -2.968
CID H7 H H 0.000 -2.555 -1.508 -3.830
CID C3 C CR6 0.000 -3.612 -0.017 -2.694
CID C1 C CR5 0.000 -4.798 -0.023 -3.579
CID N4 N NRD5 0.000 -4.786 -0.102 -4.917
CID C2 C CR5 0.000 -6.123 0.047 -3.173
CID N5 N NR55 0.000 -6.909 0.015 -4.334
CID C11 C CR15 0.000 -8.242 0.049 -4.667
CID H11 H H 0.000 -8.987 0.124 -3.884
CID C15 C CR15 0.000 -8.631 -0.011 -5.941
CID H15 H H 0.000 -9.633 0.005 -6.350
CID S14 S S2 0.000 -7.067 -0.123 -6.796
CID C9 C CR55 0.000 -6.012 -0.080 -5.364
CID C10 C C1 0.000 -6.593 0.135 -1.838
CID H10 H H 0.000 -5.893 0.152 -1.020
CID N11 N N 0.000 -7.871 0.196 -1.601
CID O16 O O2 0.000 -8.339 0.285 -0.269
CID C18 C CH2 0.000 -9.766 0.335 -0.336
CID H181 H H 0.000 -10.139 -0.570 -0.820
CID H182 H H 0.000 -10.072 1.209 -0.915
CID C20 C CR6 0.000 -10.332 0.431 1.059
CID C22 C CR16 0.000 -10.545 1.669 1.634
CID H22 H H 0.000 -10.306 2.570 1.083
CID C24 C CR16 0.000 -11.064 1.757 2.912
CID H24 H H 0.000 -11.231 2.728 3.362
CID C25 C CR6 0.000 -11.370 0.606 3.615
CID CL27 CL CL 0.000 -12.022 0.716 5.220
CID C23 C CR6 0.000 -11.157 -0.634 3.038
CID CL26 CL CL 0.000 -11.540 -2.079 3.919
CID C21 C CR16 0.000 -10.641 -0.720 1.757
CID H21 H H 0.000 -10.481 -1.690 1.303
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
CID CL19 n/a C17 START
CID C17 CL19 C12 .
CID C13 C17 C8 .
CID H13 C13 . .
CID C8 C13 H8 .
CID H8 C8 . .
CID C12 C17 C7 .
CID H12 C12 . .
CID C7 C12 C3 .
CID H7 C7 . .
CID C3 C7 C1 .
CID C1 C3 C2 .
CID N4 C1 . .
CID C2 C1 C10 .
CID N5 C2 C11 .
CID C11 N5 C15 .
CID H11 C11 . .
CID C15 C11 S14 .
CID H15 C15 . .
CID S14 C15 C9 .
CID C9 S14 . .
CID C10 C2 N11 .
CID H10 C10 . .
CID N11 C10 O16 .
CID O16 N11 C18 .
CID C18 O16 C20 .
CID H181 C18 . .
CID H182 C18 . .
CID C20 C18 C22 .
CID C22 C20 C24 .
CID H22 C22 . .
CID C24 C22 C25 .
CID H24 C24 . .
CID C25 C24 C23 .
CID CL27 C25 . .
CID C23 C25 C21 .
CID CL26 C23 . .
CID C21 C23 H21 .
CID H21 C21 . END
CID C20 C21 . ADD
CID N5 C9 . ADD
CID C9 N4 . ADD
CID C3 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
CID C20 C18 single 1.511 0.020
CID C20 C21 single 1.390 0.020
CID C22 C20 double 1.390 0.020
CID C18 O16 single 1.426 0.020
CID H181 C18 single 1.092 0.020
CID H182 C18 single 1.092 0.020
CID O16 N11 single 1.255 0.020
CID N11 C10 double 1.260 0.020
CID C10 C2 single 1.483 0.020
CID H10 C10 single 1.077 0.020
CID C21 C23 double 1.390 0.020
CID H21 C21 single 1.083 0.020
CID CL26 C23 single 1.795 0.020
CID C23 C25 single 1.487 0.020
CID CL27 C25 single 1.795 0.020
CID C25 C24 double 1.390 0.020
CID C24 C22 single 1.390 0.020
CID H24 C24 single 1.083 0.020
CID H22 C22 single 1.083 0.020
CID N5 C9 single 1.390 0.020
CID N5 C2 single 1.490 0.020
CID C11 N5 single 1.390 0.020
CID C9 N4 double 1.397 0.020
CID C9 S14 single 1.695 0.020
CID N4 C1 single 1.350 0.020
CID C2 C1 double 1.490 0.020
CID C1 C3 single 1.490 0.020
CID C3 C8 single 1.390 0.020
CID C3 C7 double 1.390 0.020
CID C8 C13 double 1.390 0.020
CID H8 C8 single 1.083 0.020
CID C13 C17 single 1.390 0.020
CID H13 C13 single 1.083 0.020
CID C17 CL19 single 1.795 0.020
CID C12 C17 double 1.390 0.020
CID C7 C12 single 1.390 0.020
CID H12 C12 single 1.083 0.020
CID H7 C7 single 1.083 0.020
CID C15 C11 double 1.380 0.020
CID H11 C11 single 1.083 0.020
CID S14 C15 single 1.745 0.020
CID H15 C15 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
CID CL19 C17 C13 120.000 3.000
CID CL19 C17 C12 120.000 3.000
CID C13 C17 C12 120.000 3.000
CID C17 C13 H13 120.000 3.000
CID C17 C13 C8 120.000 3.000
CID H13 C13 C8 120.000 3.000
CID C13 C8 H8 120.000 3.000
CID C13 C8 C3 120.000 3.000
CID H8 C8 C3 120.000 3.000
CID C17 C12 H12 120.000 3.000
CID C17 C12 C7 120.000 3.000
CID H12 C12 C7 120.000 3.000
CID C12 C7 H7 120.000 3.000
CID C12 C7 C3 120.000 3.000
CID H7 C7 C3 120.000 3.000
CID C7 C3 C1 120.000 3.000
CID C7 C3 C8 120.000 3.000
CID C1 C3 C8 120.000 3.000
CID C3 C1 N4 126.000 3.000
CID C3 C1 C2 126.000 3.000
CID N4 C1 C2 108.000 3.000
CID C1 N4 C9 108.000 3.000
CID C1 C2 N5 108.000 3.000
CID C1 C2 C10 117.000 3.000
CID N5 C2 C10 108.000 3.000
CID C2 N5 C11 108.000 3.000
CID C2 N5 C9 108.000 3.000
CID C11 N5 C9 108.000 3.000
CID N5 C11 H11 108.000 3.000
CID N5 C11 C15 108.000 3.000
CID H11 C11 C15 126.000 3.000
CID C11 C15 H15 126.000 3.000
CID C11 C15 S14 108.000 3.000
CID H15 C15 S14 108.000 3.000
CID C15 S14 C9 97.590 3.000
CID S14 C9 N5 108.000 3.000
CID S14 C9 N4 108.000 3.000
CID N5 C9 N4 108.000 3.000
CID C2 C10 H10 120.000 3.000
CID C2 C10 N11 120.000 3.000
CID H10 C10 N11 120.000 3.000
CID C10 N11 O16 120.000 3.000
CID N11 O16 C18 120.000 3.000
CID O16 C18 H181 109.470 3.000
CID O16 C18 H182 109.470 3.000
CID O16 C18 C20 109.470 3.000
CID H181 C18 H182 107.900 3.000
CID H181 C18 C20 109.470 3.000
CID H182 C18 C20 109.470 3.000
CID C18 C20 C22 120.000 3.000
CID C18 C20 C21 120.000 3.000
CID C22 C20 C21 120.000 3.000
CID C20 C22 H22 120.000 3.000
CID C20 C22 C24 120.000 3.000
CID H22 C22 C24 120.000 3.000
CID C22 C24 H24 120.000 3.000
CID C22 C24 C25 120.000 3.000
CID H24 C24 C25 120.000 3.000
CID C24 C25 CL27 120.000 3.000
CID C24 C25 C23 120.000 3.000
CID CL27 C25 C23 120.000 3.000
CID C25 C23 CL26 120.000 3.000
CID C25 C23 C21 120.000 3.000
CID CL26 C23 C21 120.000 3.000
CID C23 C21 H21 120.000 3.000
CID C23 C21 C20 120.000 3.000
CID H21 C21 C20 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
CID CONST_1 CL19 C17 C13 C8 180.000 0.000 0
CID CONST_2 C17 C13 C8 C3 0.000 0.000 0
CID CONST_3 CL19 C17 C12 C7 180.000 0.000 0
CID CONST_4 C17 C12 C7 C3 0.000 0.000 0
CID CONST_5 C12 C7 C3 C1 180.000 0.000 0
CID CONST_6 C7 C3 C8 C13 0.000 0.000 0
CID var_1 C7 C3 C1 C2 139.655 20.000 1
CID CONST_7 C3 C1 N4 C9 180.000 0.000 0
CID CONST_8 C3 C1 C2 C10 0.000 0.000 0
CID CONST_9 C1 C2 N5 C11 180.000 0.000 0
CID CONST_10 C2 N5 C9 S14 180.000 0.000 0
CID CONST_11 C2 N5 C11 C15 180.000 0.000 0
CID CONST_12 N5 C11 C15 S14 0.000 0.000 0
CID CONST_13 C11 C15 S14 C9 0.000 0.000 0
CID CONST_14 C15 S14 C9 N5 0.000 0.000 0
CID CONST_15 S14 C9 N4 C1 180.000 0.000 0
CID var_2 C1 C2 C10 N11 179.860 20.000 1
CID CONST_16 C2 C10 N11 O16 -179.991 0.000 0
CID var_3 C10 N11 O16 C18 -179.980 20.000 1
CID var_4 N11 O16 C18 C20 -179.995 20.000 1
CID var_5 O16 C18 C20 C22 89.978 20.000 2
CID CONST_17 C18 C20 C21 C23 180.000 0.000 0
CID CONST_18 C18 C20 C22 C24 180.000 0.000 0
CID CONST_19 C20 C22 C24 C25 0.000 0.000 0
CID CONST_20 C22 C24 C25 C23 0.000 0.000 0
CID CONST_21 C24 C25 C23 C21 0.000 0.000 0
CID CONST_22 C25 C23 C21 C20 0.000 0.000 0
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
CID plan-1 C20 0.020
CID plan-1 C18 0.020
CID plan-1 C21 0.020
CID plan-1 C22 0.020
CID plan-1 C23 0.020
CID plan-1 C25 0.020
CID plan-1 C24 0.020
CID plan-1 H21 0.020
CID plan-1 CL26 0.020
CID plan-1 CL27 0.020
CID plan-1 H24 0.020
CID plan-1 H22 0.020
CID plan-2 N11 0.020
CID plan-2 O16 0.020
CID plan-2 C10 0.020
CID plan-2 C2 0.020
CID plan-2 H10 0.020
CID plan-3 N5 0.020
CID plan-3 C9 0.020
CID plan-3 C2 0.020
CID plan-3 C11 0.020
CID plan-3 S14 0.020
CID plan-3 C15 0.020
CID plan-3 N4 0.020
CID plan-3 C1 0.020
CID plan-3 C3 0.020
CID plan-3 C10 0.020
CID plan-3 H11 0.020
CID plan-3 H15 0.020
CID plan-3 H10 0.020
CID plan-4 C3 0.020
CID plan-4 C1 0.020
CID plan-4 C8 0.020
CID plan-4 C7 0.020
CID plan-4 C13 0.020
CID plan-4 C17 0.020
CID plan-4 C12 0.020
CID plan-4 H8 0.020
CID plan-4 H13 0.020
CID plan-4 CL19 0.020
CID plan-4 H12 0.020
CID plan-4 H7 0.020
# ------------------------------------------------------
|
