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
436
437
|
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
IP7 IP7 'N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2' non-polymer 55 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IP7
#
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
IP7 N1 N NH2 0.000 0.000 0.000 0.000
IP7 HN11 H H 0.000 -0.124 -0.386 0.938
IP7 HN12 H H 0.000 0.057 -0.657 -0.781
IP7 C2 C CR6 0.000 0.091 1.399 -0.211
IP7 C7 C CR6 0.000 -1.026 2.175 0.108
IP7 C6 C CR16 0.000 -0.911 3.554 -0.110
IP7 H6 H H 0.000 -1.746 4.205 0.119
IP7 C5 C CR16 0.000 0.265 4.092 -0.618
IP7 H5 H H 0.000 0.364 5.157 -0.790
IP7 C4 C CR16 0.000 1.308 3.223 -0.897
IP7 H4 H H 0.000 2.226 3.640 -1.292
IP7 N3 N NRD6 0.000 1.250 1.886 -0.707
IP7 N8 N NH1 0.000 -2.199 1.636 0.617
IP7 HN8 H H 0.000 -2.240 0.637 0.761
IP7 C9 C CH2 0.000 -3.361 2.418 0.954
IP7 H91 H H 0.000 -3.716 2.904 0.042
IP7 H92 H H 0.000 -3.058 3.179 1.676
IP7 C10 C CR6 0.000 -4.455 1.586 1.534
IP7 C15 C CR6 0.000 -4.535 1.372 2.910
IP7 O16 O O2 0.000 -3.616 1.919 3.755
IP7 C17 C CH2 0.000 -3.331 1.202 4.954
IP7 H171 H H 0.000 -3.444 0.131 4.776
IP7 H172 H H 0.000 -4.022 1.514 5.740
IP7 C18 C CR6 0.000 -1.923 1.496 5.378
IP7 N23 N NRD6 0.000 -1.754 2.551 6.199
IP7 C22 C CR16 0.000 -0.483 2.812 6.578
IP7 H22 H H 0.000 -0.312 3.653 7.238
IP7 C21 C CR16 0.000 0.615 2.069 6.173
IP7 H21 H H 0.000 1.614 2.322 6.507
IP7 C20 C CR16 0.000 0.393 0.990 5.326
IP7 H20 H H 0.000 1.225 0.385 4.987
IP7 C19 C CR16 0.000 -0.901 0.690 4.914
IP7 H19 H H 0.000 -1.100 -0.145 4.253
IP7 C14 C CR16 0.000 -5.565 0.592 3.436
IP7 H14 H H 0.000 -5.627 0.426 4.505
IP7 C13 C CR16 0.000 -6.514 0.025 2.586
IP7 H13 H H 0.000 -7.313 -0.582 2.993
IP7 C12 C CR6 0.000 -6.433 0.239 1.210
IP7 C11 C CR16 0.000 -5.405 1.018 0.684
IP7 H11 H H 0.000 -5.342 1.183 -0.384
IP7 C24 C CR6 0.000 -7.419 -0.351 0.329
IP7 C32 C CR16 0.000 -7.055 -0.692 -0.977
IP7 H32 H H 0.000 -6.049 -0.524 -1.341
IP7 C31 C CR56 0.000 -8.038 -1.258 -1.796
IP7 N30 N NR15 0.000 -7.969 -1.685 -3.103
IP7 HN30 H H 0.000 -7.118 -1.641 -3.699
IP7 C29 C CR15 0.000 -9.183 -2.176 -3.505
IP7 H29 H H 0.000 -9.415 -2.578 -4.483
IP7 C28 C CR15 0.000 -10.055 -2.066 -2.446
IP7 H28 H H 0.000 -11.095 -2.367 -2.442
IP7 C27 C CR56 0.000 -9.345 -1.487 -1.358
IP7 C26 C CR16 0.000 -9.689 -1.134 -0.037
IP7 H26 H H 0.000 -10.694 -1.299 0.330
IP7 C25 C CR16 0.000 -8.715 -0.567 0.793
IP7 H25 H H 0.000 -8.972 -0.293 1.809
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
IP7 N1 n/a C2 START
IP7 HN11 N1 . .
IP7 HN12 N1 . .
IP7 C2 N1 C7 .
IP7 C7 C2 N8 .
IP7 C6 C7 C5 .
IP7 H6 C6 . .
IP7 C5 C6 C4 .
IP7 H5 C5 . .
IP7 C4 C5 N3 .
IP7 H4 C4 . .
IP7 N3 C4 . .
IP7 N8 C7 C9 .
IP7 HN8 N8 . .
IP7 C9 N8 C10 .
IP7 H91 C9 . .
IP7 H92 C9 . .
IP7 C10 C9 C15 .
IP7 C15 C10 C14 .
IP7 O16 C15 C17 .
IP7 C17 O16 C18 .
IP7 H171 C17 . .
IP7 H172 C17 . .
IP7 C18 C17 N23 .
IP7 N23 C18 C22 .
IP7 C22 N23 C21 .
IP7 H22 C22 . .
IP7 C21 C22 C20 .
IP7 H21 C21 . .
IP7 C20 C21 C19 .
IP7 H20 C20 . .
IP7 C19 C20 H19 .
IP7 H19 C19 . .
IP7 C14 C15 C13 .
IP7 H14 C14 . .
IP7 C13 C14 C12 .
IP7 H13 C13 . .
IP7 C12 C13 C24 .
IP7 C11 C12 H11 .
IP7 H11 C11 . .
IP7 C24 C12 C32 .
IP7 C32 C24 C31 .
IP7 H32 C32 . .
IP7 C31 C32 C27 .
IP7 N30 C31 C29 .
IP7 HN30 N30 . .
IP7 C29 N30 C28 .
IP7 H29 C29 . .
IP7 C28 C29 H28 .
IP7 H28 C28 . .
IP7 C27 C31 C26 .
IP7 C26 C27 C25 .
IP7 H26 C26 . .
IP7 C25 C26 H25 .
IP7 H25 C25 . END
IP7 C2 N3 . ADD
IP7 C10 C11 . ADD
IP7 C18 C19 . ADD
IP7 C24 C25 . ADD
IP7 C27 C28 . 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
IP7 C2 N1 single 1.355 0.020
IP7 HN11 N1 single 1.010 0.020
IP7 HN12 N1 single 1.010 0.020
IP7 C2 N3 double 1.350 0.020
IP7 C7 C2 single 1.487 0.020
IP7 N3 C4 single 1.337 0.020
IP7 C4 C5 double 1.390 0.020
IP7 H4 C4 single 1.083 0.020
IP7 C5 C6 single 1.390 0.020
IP7 H5 C5 single 1.083 0.020
IP7 C6 C7 double 1.390 0.020
IP7 H6 C6 single 1.083 0.020
IP7 N8 C7 single 1.350 0.020
IP7 C9 N8 single 1.450 0.020
IP7 HN8 N8 single 1.010 0.020
IP7 C10 C9 single 1.511 0.020
IP7 H91 C9 single 1.092 0.020
IP7 H92 C9 single 1.092 0.020
IP7 C10 C11 single 1.390 0.020
IP7 C15 C10 double 1.487 0.020
IP7 C11 C12 double 1.390 0.020
IP7 H11 C11 single 1.083 0.020
IP7 C24 C12 single 1.487 0.020
IP7 C12 C13 single 1.390 0.020
IP7 C13 C14 double 1.390 0.020
IP7 H13 C13 single 1.083 0.020
IP7 C14 C15 single 1.390 0.020
IP7 H14 C14 single 1.083 0.020
IP7 O16 C15 single 1.370 0.020
IP7 C17 O16 single 1.426 0.020
IP7 C18 C17 single 1.511 0.020
IP7 H171 C17 single 1.092 0.020
IP7 H172 C17 single 1.092 0.020
IP7 N23 C18 double 1.350 0.020
IP7 C18 C19 single 1.390 0.020
IP7 C19 C20 double 1.390 0.020
IP7 H19 C19 single 1.083 0.020
IP7 C20 C21 single 1.390 0.020
IP7 H20 C20 single 1.083 0.020
IP7 C21 C22 double 1.390 0.020
IP7 H21 C21 single 1.083 0.020
IP7 C22 N23 single 1.337 0.020
IP7 H22 C22 single 1.083 0.020
IP7 C32 C24 double 1.390 0.020
IP7 C24 C25 single 1.390 0.020
IP7 C25 C26 double 1.390 0.020
IP7 H25 C25 single 1.083 0.020
IP7 C26 C27 single 1.390 0.020
IP7 H26 C26 single 1.083 0.020
IP7 C27 C28 single 1.440 0.020
IP7 C27 C31 double 1.490 0.020
IP7 C28 C29 double 1.380 0.020
IP7 H28 C28 single 1.083 0.020
IP7 C29 N30 single 1.350 0.020
IP7 H29 C29 single 1.083 0.020
IP7 N30 C31 single 1.340 0.020
IP7 HN30 N30 single 1.040 0.020
IP7 C31 C32 single 1.390 0.020
IP7 H32 C32 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
IP7 HN11 N1 HN12 120.000 3.000
IP7 HN11 N1 C2 120.000 3.000
IP7 HN12 N1 C2 120.000 3.000
IP7 N1 C2 C7 120.000 3.000
IP7 N1 C2 N3 120.000 3.000
IP7 C7 C2 N3 120.000 3.000
IP7 C2 C7 C6 120.000 3.000
IP7 C2 C7 N8 120.000 3.000
IP7 C6 C7 N8 120.000 3.000
IP7 C7 C6 H6 120.000 3.000
IP7 C7 C6 C5 120.000 3.000
IP7 H6 C6 C5 120.000 3.000
IP7 C6 C5 H5 120.000 3.000
IP7 C6 C5 C4 120.000 3.000
IP7 H5 C5 C4 120.000 3.000
IP7 C5 C4 H4 120.000 3.000
IP7 C5 C4 N3 120.000 3.000
IP7 H4 C4 N3 120.000 3.000
IP7 C4 N3 C2 120.000 3.000
IP7 C7 N8 HN8 120.000 3.000
IP7 C7 N8 C9 120.000 3.000
IP7 HN8 N8 C9 118.500 3.000
IP7 N8 C9 H91 109.470 3.000
IP7 N8 C9 H92 109.470 3.000
IP7 N8 C9 C10 109.500 3.000
IP7 H91 C9 H92 107.900 3.000
IP7 H91 C9 C10 109.470 3.000
IP7 H92 C9 C10 109.470 3.000
IP7 C9 C10 C15 120.000 3.000
IP7 C9 C10 C11 120.000 3.000
IP7 C15 C10 C11 120.000 3.000
IP7 C10 C15 O16 120.000 3.000
IP7 C10 C15 C14 120.000 3.000
IP7 O16 C15 C14 120.000 3.000
IP7 C15 O16 C17 120.000 3.000
IP7 O16 C17 H171 109.470 3.000
IP7 O16 C17 H172 109.470 3.000
IP7 O16 C17 C18 109.470 3.000
IP7 H171 C17 H172 107.900 3.000
IP7 H171 C17 C18 109.470 3.000
IP7 H172 C17 C18 109.470 3.000
IP7 C17 C18 N23 120.000 3.000
IP7 C17 C18 C19 120.000 3.000
IP7 N23 C18 C19 120.000 3.000
IP7 C18 N23 C22 120.000 3.000
IP7 N23 C22 H22 120.000 3.000
IP7 N23 C22 C21 120.000 3.000
IP7 H22 C22 C21 120.000 3.000
IP7 C22 C21 H21 120.000 3.000
IP7 C22 C21 C20 120.000 3.000
IP7 H21 C21 C20 120.000 3.000
IP7 C21 C20 H20 120.000 3.000
IP7 C21 C20 C19 120.000 3.000
IP7 H20 C20 C19 120.000 3.000
IP7 C20 C19 H19 120.000 3.000
IP7 C20 C19 C18 120.000 3.000
IP7 H19 C19 C18 120.000 3.000
IP7 C15 C14 H14 120.000 3.000
IP7 C15 C14 C13 120.000 3.000
IP7 H14 C14 C13 120.000 3.000
IP7 C14 C13 H13 120.000 3.000
IP7 C14 C13 C12 120.000 3.000
IP7 H13 C13 C12 120.000 3.000
IP7 C13 C12 C11 120.000 3.000
IP7 C13 C12 C24 120.000 3.000
IP7 C11 C12 C24 120.000 3.000
IP7 C12 C11 H11 120.000 3.000
IP7 C12 C11 C10 120.000 3.000
IP7 H11 C11 C10 120.000 3.000
IP7 C12 C24 C32 120.000 3.000
IP7 C12 C24 C25 120.000 3.000
IP7 C32 C24 C25 120.000 3.000
IP7 C24 C32 H32 120.000 3.000
IP7 C24 C32 C31 120.000 3.000
IP7 H32 C32 C31 120.000 3.000
IP7 C32 C31 N30 132.000 3.000
IP7 C32 C31 C27 120.000 3.000
IP7 N30 C31 C27 108.000 3.000
IP7 C31 N30 HN30 126.000 3.000
IP7 C31 N30 C29 108.000 3.000
IP7 HN30 N30 C29 126.000 3.000
IP7 N30 C29 H29 126.000 3.000
IP7 N30 C29 C28 108.000 3.000
IP7 H29 C29 C28 126.000 3.000
IP7 C29 C28 H28 126.000 3.000
IP7 C29 C28 C27 108.000 3.000
IP7 H28 C28 C27 108.000 3.000
IP7 C31 C27 C26 120.000 3.000
IP7 C31 C27 C28 120.000 3.000
IP7 C26 C27 C28 126.000 3.000
IP7 C27 C26 H26 120.000 3.000
IP7 C27 C26 C25 120.000 3.000
IP7 H26 C26 C25 120.000 3.000
IP7 C26 C25 H25 120.000 3.000
IP7 C26 C25 C24 120.000 3.000
IP7 H25 C25 C24 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
IP7 CONST_1 HN12 N1 C2 C7 116.353 0.000 0
IP7 CONST_2 N1 C2 N3 C4 180.000 0.000 0
IP7 CONST_3 N1 C2 C7 N8 0.000 0.000 0
IP7 CONST_4 C2 C7 C6 C5 0.000 0.000 0
IP7 CONST_5 C7 C6 C5 C4 0.000 0.000 0
IP7 CONST_6 C6 C5 C4 N3 0.000 0.000 0
IP7 CONST_7 C5 C4 N3 C2 0.000 0.000 0
IP7 var_1 C2 C7 N8 C9 179.969 20.000 1
IP7 var_2 C7 N8 C9 C10 -177.570 20.000 3
IP7 var_3 N8 C9 C10 C15 89.959 20.000 2
IP7 CONST_8 C9 C10 C11 C12 180.000 0.000 0
IP7 CONST_9 C9 C10 C15 C14 180.000 0.000 0
IP7 var_4 C10 C15 O16 C17 -149.999 20.000 1
IP7 var_5 C15 O16 C17 C18 151.276 20.000 1
IP7 var_6 O16 C17 C18 N23 89.949 20.000 2
IP7 CONST_10 C17 C18 C19 C20 180.000 0.000 0
IP7 CONST_11 C17 C18 N23 C22 180.000 0.000 0
IP7 CONST_12 C18 N23 C22 C21 0.000 0.000 0
IP7 CONST_13 N23 C22 C21 C20 0.000 0.000 0
IP7 CONST_14 C22 C21 C20 C19 0.000 0.000 0
IP7 CONST_15 C21 C20 C19 C18 0.000 0.000 0
IP7 CONST_16 C10 C15 C14 C13 0.000 0.000 0
IP7 CONST_17 C15 C14 C13 C12 0.000 0.000 0
IP7 CONST_18 C14 C13 C12 C24 180.000 0.000 0
IP7 CONST_19 C13 C12 C11 C10 0.000 0.000 0
IP7 CONST_20 C13 C12 C24 C32 180.000 0.000 0
IP7 CONST_21 C12 C24 C25 C26 180.000 0.000 0
IP7 CONST_22 C12 C24 C32 C31 180.000 0.000 0
IP7 CONST_23 C24 C32 C31 C27 0.000 0.000 0
IP7 CONST_24 C32 C31 N30 C29 180.000 0.000 0
IP7 CONST_25 C31 N30 C29 C28 0.000 0.000 0
IP7 CONST_26 N30 C29 C28 C27 0.000 0.000 0
IP7 CONST_27 C32 C31 C27 C26 0.000 0.000 0
IP7 CONST_28 C31 C27 C28 C29 0.000 0.000 0
IP7 CONST_29 C31 C27 C26 C25 0.000 0.000 0
IP7 CONST_30 C27 C26 C25 C24 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
IP7 plan-1 N1 0.020
IP7 plan-1 C2 0.020
IP7 plan-1 HN11 0.020
IP7 plan-1 HN12 0.020
IP7 plan-2 C2 0.020
IP7 plan-2 N1 0.020
IP7 plan-2 N3 0.020
IP7 plan-2 C7 0.020
IP7 plan-2 C4 0.020
IP7 plan-2 C5 0.020
IP7 plan-2 C6 0.020
IP7 plan-2 H4 0.020
IP7 plan-2 H5 0.020
IP7 plan-2 H6 0.020
IP7 plan-2 N8 0.020
IP7 plan-2 HN11 0.020
IP7 plan-2 HN12 0.020
IP7 plan-2 HN8 0.020
IP7 plan-3 N8 0.020
IP7 plan-3 C7 0.020
IP7 plan-3 C9 0.020
IP7 plan-3 HN8 0.020
IP7 plan-4 C10 0.020
IP7 plan-4 C9 0.020
IP7 plan-4 C11 0.020
IP7 plan-4 C15 0.020
IP7 plan-4 C12 0.020
IP7 plan-4 C13 0.020
IP7 plan-4 C14 0.020
IP7 plan-4 H11 0.020
IP7 plan-4 C24 0.020
IP7 plan-4 H13 0.020
IP7 plan-4 H14 0.020
IP7 plan-4 O16 0.020
IP7 plan-5 C18 0.020
IP7 plan-5 C17 0.020
IP7 plan-5 C19 0.020
IP7 plan-5 N23 0.020
IP7 plan-5 C20 0.020
IP7 plan-5 C21 0.020
IP7 plan-5 C22 0.020
IP7 plan-5 H19 0.020
IP7 plan-5 H20 0.020
IP7 plan-5 H21 0.020
IP7 plan-5 H22 0.020
IP7 plan-6 C24 0.020
IP7 plan-6 C12 0.020
IP7 plan-6 C25 0.020
IP7 plan-6 C32 0.020
IP7 plan-6 C26 0.020
IP7 plan-6 H25 0.020
IP7 plan-6 C27 0.020
IP7 plan-6 H26 0.020
IP7 plan-6 C28 0.020
IP7 plan-6 C31 0.020
IP7 plan-6 C29 0.020
IP7 plan-6 N30 0.020
IP7 plan-6 H28 0.020
IP7 plan-6 H29 0.020
IP7 plan-6 HN30 0.020
IP7 plan-6 H32 0.020
# ------------------------------------------------------
|
