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
|
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
9IP 9IP 'N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZY' non-polymer 41 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_9IP
#
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
9IP N22 N NH2 0.000 0.000 0.000 0.000
9IP H221 H H 0.000 0.624 0.025 -0.809
9IP H222 H H 0.000 -0.679 0.758 0.100
9IP C21 C CR6 0.000 0.073 -1.050 0.950
9IP N20 N NRD6 0.000 1.217 -1.176 1.659
9IP C19 C CR16 0.000 1.258 -2.186 2.557
9IP H19 H H 0.000 2.162 -2.310 3.141
9IP C18 C CR16 0.000 0.215 -3.071 2.778
9IP H18 H H 0.000 0.301 -3.865 3.510
9IP C17 C CR16 0.000 -0.946 -2.908 2.030
9IP H17 H H 0.000 -1.780 -3.582 2.179
9IP C16 C CR6 0.000 -1.043 -1.879 1.085
9IP N15 N NH1 0.000 -2.199 -1.717 0.336
9IP HN15 H H 0.000 -2.228 -0.963 -0.336
9IP C14 C CH2 0.000 -3.360 -2.562 0.459
9IP H141 H H 0.000 -3.740 -2.465 1.478
9IP H142 H H 0.000 -3.046 -3.593 0.285
9IP C13 C CR6 0.000 -4.432 -2.197 -0.510
9IP C12 C CR16 0.000 -5.404 -1.261 -0.153
9IP H12 H H 0.000 -5.379 -0.802 0.827
9IP C11 C CR16 0.000 -6.408 -0.918 -1.059
9IP H11 H H 0.000 -7.163 -0.193 -0.781
9IP C10 C CR16 0.000 -6.440 -1.510 -2.321
9IP H10 H H 0.000 -7.220 -1.243 -3.024
9IP C23 C CR16 0.000 -4.465 -2.788 -1.773
9IP H23 H H 0.000 -3.711 -3.514 -2.050
9IP C9 C CR6 0.000 -5.469 -2.445 -2.678
9IP C7 C CR6 0.000 -5.503 -3.059 -3.988
9IP C6 C CR16 0.000 -6.702 -3.255 -4.651
9IP H6 H H 0.000 -7.613 -2.934 -4.161
9IP N5 N NRD6 0.000 -6.805 -3.823 -5.873
9IP C4 C CR16 0.000 -5.647 -4.211 -6.454
9IP H4 H H 0.000 -5.698 -4.668 -7.434
9IP C8 C CR16 0.000 -4.334 -3.469 -4.616
9IP H8 H H 0.000 -3.377 -3.331 -4.128
9IP C3 C CR6 0.000 -4.399 -4.058 -5.873
9IP O2 O O2 0.000 -3.276 -4.473 -6.509
9IP C1 C CH3 0.000 -3.436 -5.066 -7.799
9IP H13 H H 0.000 -4.465 -5.099 -8.048
9IP H12A H H 0.000 -2.916 -4.490 -8.521
9IP H11A H H 0.000 -3.045 -6.051 -7.787
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
9IP N22 n/a C21 START
9IP H221 N22 . .
9IP H222 N22 . .
9IP C21 N22 C16 .
9IP N20 C21 C19 .
9IP C19 N20 C18 .
9IP H19 C19 . .
9IP C18 C19 C17 .
9IP H18 C18 . .
9IP C17 C18 H17 .
9IP H17 C17 . .
9IP C16 C21 N15 .
9IP N15 C16 C14 .
9IP HN15 N15 . .
9IP C14 N15 C13 .
9IP H141 C14 . .
9IP H142 C14 . .
9IP C13 C14 C23 .
9IP C12 C13 C11 .
9IP H12 C12 . .
9IP C11 C12 C10 .
9IP H11 C11 . .
9IP C10 C11 H10 .
9IP H10 C10 . .
9IP C23 C13 C9 .
9IP H23 C23 . .
9IP C9 C23 C7 .
9IP C7 C9 C8 .
9IP C6 C7 N5 .
9IP H6 C6 . .
9IP N5 C6 C4 .
9IP C4 N5 H4 .
9IP H4 C4 . .
9IP C8 C7 C3 .
9IP H8 C8 . .
9IP C3 C8 O2 .
9IP O2 C3 C1 .
9IP C1 O2 H11A .
9IP H13 C1 . .
9IP H12A C1 . .
9IP H11A C1 . END
9IP C3 C4 . ADD
9IP C9 C10 . ADD
9IP C16 C17 . 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
9IP C1 O2 single 1.426 0.020
9IP H11A C1 single 1.059 0.020
9IP H12A C1 single 1.059 0.020
9IP H13 C1 single 1.059 0.020
9IP O2 C3 single 1.370 0.020
9IP C3 C4 double 1.390 0.020
9IP C3 C8 single 1.390 0.020
9IP C4 N5 single 1.337 0.020
9IP H4 C4 single 1.083 0.020
9IP N5 C6 double 1.337 0.020
9IP C6 C7 single 1.390 0.020
9IP H6 C6 single 1.083 0.020
9IP C8 C7 double 1.390 0.020
9IP C7 C9 single 1.487 0.020
9IP H8 C8 single 1.083 0.020
9IP C9 C23 double 1.390 0.020
9IP C9 C10 single 1.390 0.020
9IP C10 C11 double 1.390 0.020
9IP H10 C10 single 1.083 0.020
9IP C11 C12 single 1.390 0.020
9IP H11 C11 single 1.083 0.020
9IP C12 C13 double 1.390 0.020
9IP H12 C12 single 1.083 0.020
9IP C23 C13 single 1.390 0.020
9IP C13 C14 single 1.511 0.020
9IP C14 N15 single 1.450 0.020
9IP H141 C14 single 1.092 0.020
9IP H142 C14 single 1.092 0.020
9IP N15 C16 single 1.350 0.020
9IP HN15 N15 single 1.010 0.020
9IP C16 C21 single 1.487 0.020
9IP C16 C17 double 1.390 0.020
9IP C17 C18 single 1.390 0.020
9IP H17 C17 single 1.083 0.020
9IP C18 C19 double 1.390 0.020
9IP H18 C18 single 1.083 0.020
9IP C19 N20 single 1.337 0.020
9IP H19 C19 single 1.083 0.020
9IP N20 C21 double 1.350 0.020
9IP C21 N22 single 1.355 0.020
9IP H221 N22 single 1.010 0.020
9IP H222 N22 single 1.010 0.020
9IP H23 C23 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
9IP H221 N22 H222 120.000 3.000
9IP H221 N22 C21 120.000 3.000
9IP H222 N22 C21 120.000 3.000
9IP N22 C21 N20 120.000 3.000
9IP N22 C21 C16 120.000 3.000
9IP N20 C21 C16 120.000 3.000
9IP C21 N20 C19 120.000 3.000
9IP N20 C19 H19 120.000 3.000
9IP N20 C19 C18 120.000 3.000
9IP H19 C19 C18 120.000 3.000
9IP C19 C18 H18 120.000 3.000
9IP C19 C18 C17 120.000 3.000
9IP H18 C18 C17 120.000 3.000
9IP C18 C17 H17 120.000 3.000
9IP C18 C17 C16 120.000 3.000
9IP H17 C17 C16 120.000 3.000
9IP C21 C16 N15 120.000 3.000
9IP C21 C16 C17 120.000 3.000
9IP N15 C16 C17 120.000 3.000
9IP C16 N15 HN15 120.000 3.000
9IP C16 N15 C14 120.000 3.000
9IP HN15 N15 C14 118.500 3.000
9IP N15 C14 H141 109.470 3.000
9IP N15 C14 H142 109.470 3.000
9IP N15 C14 C13 109.500 3.000
9IP H141 C14 H142 107.900 3.000
9IP H141 C14 C13 109.470 3.000
9IP H142 C14 C13 109.470 3.000
9IP C14 C13 C12 120.000 3.000
9IP C14 C13 C23 120.000 3.000
9IP C12 C13 C23 120.000 3.000
9IP C13 C12 H12 120.000 3.000
9IP C13 C12 C11 120.000 3.000
9IP H12 C12 C11 120.000 3.000
9IP C12 C11 H11 120.000 3.000
9IP C12 C11 C10 120.000 3.000
9IP H11 C11 C10 120.000 3.000
9IP C11 C10 H10 120.000 3.000
9IP C11 C10 C9 120.000 3.000
9IP H10 C10 C9 120.000 3.000
9IP C13 C23 H23 120.000 3.000
9IP C13 C23 C9 120.000 3.000
9IP H23 C23 C9 120.000 3.000
9IP C23 C9 C7 120.000 3.000
9IP C23 C9 C10 120.000 3.000
9IP C7 C9 C10 120.000 3.000
9IP C9 C7 C6 120.000 3.000
9IP C9 C7 C8 120.000 3.000
9IP C6 C7 C8 120.000 3.000
9IP C7 C6 H6 120.000 3.000
9IP C7 C6 N5 120.000 3.000
9IP H6 C6 N5 120.000 3.000
9IP C6 N5 C4 120.000 3.000
9IP N5 C4 H4 120.000 3.000
9IP N5 C4 C3 120.000 3.000
9IP H4 C4 C3 120.000 3.000
9IP C7 C8 H8 120.000 3.000
9IP C7 C8 C3 120.000 3.000
9IP H8 C8 C3 120.000 3.000
9IP C8 C3 O2 120.000 3.000
9IP C8 C3 C4 120.000 3.000
9IP O2 C3 C4 120.000 3.000
9IP C3 O2 C1 120.000 3.000
9IP O2 C1 H13 109.470 3.000
9IP O2 C1 H12A 109.470 3.000
9IP O2 C1 H11A 109.470 3.000
9IP H13 C1 H12A 109.470 3.000
9IP H13 C1 H11A 109.470 3.000
9IP H12A C1 H11A 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
9IP CONST_1 H222 N22 C21 C16 63.410 0.000 0
9IP CONST_2 N22 C21 N20 C19 180.000 0.000 0
9IP CONST_3 C21 N20 C19 C18 0.000 0.000 0
9IP CONST_4 N20 C19 C18 C17 0.000 0.000 0
9IP CONST_5 C19 C18 C17 C16 0.000 0.000 0
9IP CONST_6 N22 C21 C16 N15 0.000 0.000 0
9IP CONST_7 C21 C16 C17 C18 0.000 0.000 0
9IP var_1 C21 C16 N15 C14 179.948 20.000 1
9IP var_2 C16 N15 C14 C13 -177.482 20.000 3
9IP var_3 N15 C14 C13 C23 89.935 20.000 2
9IP CONST_8 C14 C13 C12 C11 180.000 0.000 0
9IP CONST_9 C13 C12 C11 C10 0.000 0.000 0
9IP CONST_10 C12 C11 C10 C9 0.000 0.000 0
9IP CONST_11 C14 C13 C23 C9 180.000 0.000 0
9IP CONST_12 C13 C23 C9 C7 180.000 0.000 0
9IP CONST_13 C23 C9 C10 C11 0.000 0.000 0
9IP CONST_14 C23 C9 C7 C8 0.000 0.000 0
9IP CONST_15 C9 C7 C6 N5 180.000 0.000 0
9IP CONST_16 C7 C6 N5 C4 0.000 0.000 0
9IP CONST_17 C6 N5 C4 C3 0.000 0.000 0
9IP CONST_18 C9 C7 C8 C3 180.000 0.000 0
9IP CONST_19 C7 C8 C3 O2 180.000 0.000 0
9IP CONST_20 C8 C3 C4 N5 0.000 0.000 0
9IP var_4 C8 C3 O2 C1 -179.931 20.000 1
9IP var_5 C3 O2 C1 H11A -120.984 20.000 1
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
9IP plan-1 C3 0.020
9IP plan-1 O2 0.020
9IP plan-1 C4 0.020
9IP plan-1 C8 0.020
9IP plan-1 N5 0.020
9IP plan-1 C6 0.020
9IP plan-1 C7 0.020
9IP plan-1 H4 0.020
9IP plan-1 H6 0.020
9IP plan-1 C9 0.020
9IP plan-1 H8 0.020
9IP plan-2 C9 0.020
9IP plan-2 C7 0.020
9IP plan-2 C10 0.020
9IP plan-2 C23 0.020
9IP plan-2 C11 0.020
9IP plan-2 C12 0.020
9IP plan-2 C13 0.020
9IP plan-2 H10 0.020
9IP plan-2 H11 0.020
9IP plan-2 H12 0.020
9IP plan-2 C14 0.020
9IP plan-2 H23 0.020
9IP plan-3 N15 0.020
9IP plan-3 C14 0.020
9IP plan-3 C16 0.020
9IP plan-3 HN15 0.020
9IP plan-4 C16 0.020
9IP plan-4 N15 0.020
9IP plan-4 C17 0.020
9IP plan-4 C21 0.020
9IP plan-4 C18 0.020
9IP plan-4 C19 0.020
9IP plan-4 N20 0.020
9IP plan-4 H17 0.020
9IP plan-4 H18 0.020
9IP plan-4 H19 0.020
9IP plan-4 N22 0.020
9IP plan-4 HN15 0.020
9IP plan-4 H221 0.020
9IP plan-4 H222 0.020
9IP plan-5 N22 0.020
9IP plan-5 C21 0.020
9IP plan-5 H221 0.020
9IP plan-5 H222 0.020
# ------------------------------------------------------
|
