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
|
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
IPC IPC '3-[ISOPROPYL(4-METHYLBENZOYL)AMINO]-' non-polymer 47 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IPC
#
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
IPC O21 O OC -0.500 0.000 0.000 0.000
IPC C19 C C 0.000 -0.842 -0.923 0.057
IPC O20 O OC -0.500 -0.637 -1.996 -0.551
IPC C15 C CR5 0.000 -2.027 -0.754 0.810
IPC S16 S S2 0.000 -3.374 -1.898 1.054
IPC C17 C CR5 0.000 -4.395 -0.877 2.103
IPC C22 C CR6 0.000 -5.707 -1.190 2.705
IPC C27 C CR16 0.000 -6.667 -1.889 1.969
IPC H27 H H 0.000 -6.450 -2.204 0.956
IPC C26 C CR16 0.000 -7.891 -2.178 2.536
IPC H26 H H 0.000 -8.635 -2.720 1.966
IPC C25 C CR16 0.000 -8.169 -1.775 3.830
IPC H25 H H 0.000 -9.131 -2.005 4.271
IPC C24 C CR16 0.000 -7.224 -1.081 4.564
IPC H24 H H 0.000 -7.450 -0.763 5.574
IPC C23 C CR16 0.000 -5.994 -0.793 4.011
IPC H23 H H 0.000 -5.252 -0.258 4.590
IPC C18 C CR15 0.000 -3.645 0.279 2.212
IPC H18 H H 0.000 -4.002 1.114 2.802
IPC C14 C CR5 0.000 -2.440 0.349 1.560
IPC N1 N N 0.000 -1.648 1.493 1.641
IPC C2 C CH1 0.000 -0.871 1.764 2.854
IPC H2 H H 0.000 -0.928 0.897 3.526
IPC C4 C CH3 0.000 -1.442 2.996 3.560
IPC H43 H H 0.000 -0.861 3.212 4.420
IPC H42 H H 0.000 -1.417 3.826 2.901
IPC H41 H H 0.000 -2.443 2.807 3.850
IPC C3 C CH3 0.000 0.589 2.023 2.478
IPC H33 H H 0.000 0.634 2.770 1.727
IPC H32 H H 0.000 1.122 2.351 3.333
IPC H31 H H 0.000 1.024 1.129 2.112
IPC C5 C C 0.000 -1.598 2.353 0.603
IPC O6 O O 0.000 -1.065 3.437 0.737
IPC C7 C CR6 0.000 -2.190 1.975 -0.697
IPC C12 C CR16 0.000 -1.554 2.331 -1.887
IPC H12 H H 0.000 -0.624 2.885 -1.860
IPC C11 C CR16 0.000 -2.112 1.976 -3.097
IPC H11 H H 0.000 -1.619 2.252 -4.021
IPC C10 C CR6 0.000 -3.301 1.269 -3.133
IPC C13 C CH3 0.000 -3.906 0.884 -4.458
IPC H133 H H 0.000 -4.960 0.839 -4.366
IPC H132 H H 0.000 -3.646 1.606 -5.188
IPC H131 H H 0.000 -3.537 -0.064 -4.753
IPC C9 C CR16 0.000 -3.937 0.913 -1.957
IPC H9 H H 0.000 -4.870 0.364 -1.992
IPC C8 C CR16 0.000 -3.386 1.257 -0.739
IPC H8 H H 0.000 -3.881 0.970 0.181
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
IPC O21 n/a C19 START
IPC C19 O21 C15 .
IPC O20 C19 . .
IPC C15 C19 S16 .
IPC S16 C15 C17 .
IPC C17 S16 C18 .
IPC C22 C17 C27 .
IPC C27 C22 C26 .
IPC H27 C27 . .
IPC C26 C27 C25 .
IPC H26 C26 . .
IPC C25 C26 C24 .
IPC H25 C25 . .
IPC C24 C25 C23 .
IPC H24 C24 . .
IPC C23 C24 H23 .
IPC H23 C23 . .
IPC C18 C17 C14 .
IPC H18 C18 . .
IPC C14 C18 N1 .
IPC N1 C14 C5 .
IPC C2 N1 C3 .
IPC H2 C2 . .
IPC C4 C2 H41 .
IPC H43 C4 . .
IPC H42 C4 . .
IPC H41 C4 . .
IPC C3 C2 H31 .
IPC H33 C3 . .
IPC H32 C3 . .
IPC H31 C3 . .
IPC C5 N1 C7 .
IPC O6 C5 . .
IPC C7 C5 C12 .
IPC C12 C7 C11 .
IPC H12 C12 . .
IPC C11 C12 C10 .
IPC H11 C11 . .
IPC C10 C11 C9 .
IPC C13 C10 H131 .
IPC H133 C13 . .
IPC H132 C13 . .
IPC H131 C13 . .
IPC C9 C10 C8 .
IPC H9 C9 . .
IPC C8 C9 H8 .
IPC H8 C8 . END
IPC C7 C8 . ADD
IPC C14 C15 . ADD
IPC C22 C23 . 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
IPC C2 N1 single 1.455 0.020
IPC C5 N1 single 1.330 0.020
IPC N1 C14 single 1.365 0.020
IPC C3 C2 single 1.524 0.020
IPC C4 C2 single 1.524 0.020
IPC H2 C2 single 1.099 0.020
IPC H31 C3 single 1.059 0.020
IPC H32 C3 single 1.059 0.020
IPC H33 C3 single 1.059 0.020
IPC H41 C4 single 1.059 0.020
IPC H42 C4 single 1.059 0.020
IPC H43 C4 single 1.059 0.020
IPC O6 C5 double 1.220 0.020
IPC C7 C5 single 1.500 0.020
IPC C7 C8 double 1.390 0.020
IPC C12 C7 single 1.390 0.020
IPC C8 C9 single 1.390 0.020
IPC H8 C8 single 1.083 0.020
IPC C9 C10 double 1.390 0.020
IPC H9 C9 single 1.083 0.020
IPC C10 C11 single 1.390 0.020
IPC C13 C10 single 1.506 0.020
IPC C11 C12 double 1.390 0.020
IPC H11 C11 single 1.083 0.020
IPC H12 C12 single 1.083 0.020
IPC H131 C13 single 1.059 0.020
IPC H132 C13 single 1.059 0.020
IPC H133 C13 single 1.059 0.020
IPC C14 C15 double 1.490 0.020
IPC C14 C18 single 1.387 0.020
IPC S16 C15 single 1.745 0.020
IPC C15 C19 single 1.490 0.020
IPC C17 S16 single 1.745 0.020
IPC C18 C17 double 1.387 0.020
IPC C22 C17 single 1.490 0.020
IPC H18 C18 single 1.083 0.020
IPC O20 C19 deloc 1.250 0.020
IPC C19 O21 deloc 1.250 0.020
IPC C22 C23 double 1.390 0.020
IPC C27 C22 single 1.390 0.020
IPC C23 C24 single 1.390 0.020
IPC H23 C23 single 1.083 0.020
IPC C24 C25 double 1.390 0.020
IPC H24 C24 single 1.083 0.020
IPC C25 C26 single 1.390 0.020
IPC H25 C25 single 1.083 0.020
IPC C26 C27 double 1.390 0.020
IPC H26 C26 single 1.083 0.020
IPC H27 C27 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
IPC O21 C19 O20 123.000 3.000
IPC O21 C19 C15 120.000 3.000
IPC O20 C19 C15 120.000 3.000
IPC C19 C15 S16 108.000 3.000
IPC C19 C15 C14 117.000 3.000
IPC S16 C15 C14 108.000 3.000
IPC C15 S16 C17 98.355 3.000
IPC S16 C17 C22 108.000 3.000
IPC S16 C17 C18 108.000 3.000
IPC C22 C17 C18 126.000 3.000
IPC C17 C22 C27 120.000 3.000
IPC C17 C22 C23 120.000 3.000
IPC C27 C22 C23 120.000 3.000
IPC C22 C27 H27 120.000 3.000
IPC C22 C27 C26 120.000 3.000
IPC H27 C27 C26 120.000 3.000
IPC C27 C26 H26 120.000 3.000
IPC C27 C26 C25 120.000 3.000
IPC H26 C26 C25 120.000 3.000
IPC C26 C25 H25 120.000 3.000
IPC C26 C25 C24 120.000 3.000
IPC H25 C25 C24 120.000 3.000
IPC C25 C24 H24 120.000 3.000
IPC C25 C24 C23 120.000 3.000
IPC H24 C24 C23 120.000 3.000
IPC C24 C23 H23 120.000 3.000
IPC C24 C23 C22 120.000 3.000
IPC H23 C23 C22 120.000 3.000
IPC C17 C18 H18 126.000 3.000
IPC C17 C18 C14 108.000 3.000
IPC H18 C18 C14 126.000 3.000
IPC C18 C14 N1 108.000 3.000
IPC C18 C14 C15 108.000 3.000
IPC N1 C14 C15 108.000 3.000
IPC C14 N1 C2 120.000 3.000
IPC C14 N1 C5 120.000 3.000
IPC C2 N1 C5 121.000 3.000
IPC N1 C2 H2 109.470 3.000
IPC N1 C2 C4 109.500 3.000
IPC N1 C2 C3 109.500 3.000
IPC H2 C2 C4 108.340 3.000
IPC H2 C2 C3 108.340 3.000
IPC C4 C2 C3 111.000 3.000
IPC C2 C4 H43 109.470 3.000
IPC C2 C4 H42 109.470 3.000
IPC C2 C4 H41 109.470 3.000
IPC H43 C4 H42 109.470 3.000
IPC H43 C4 H41 109.470 3.000
IPC H42 C4 H41 109.470 3.000
IPC C2 C3 H33 109.470 3.000
IPC C2 C3 H32 109.470 3.000
IPC C2 C3 H31 109.470 3.000
IPC H33 C3 H32 109.470 3.000
IPC H33 C3 H31 109.470 3.000
IPC H32 C3 H31 109.470 3.000
IPC N1 C5 O6 123.000 3.000
IPC N1 C5 C7 120.000 3.000
IPC O6 C5 C7 120.500 3.000
IPC C5 C7 C12 120.000 3.000
IPC C5 C7 C8 120.000 3.000
IPC C12 C7 C8 120.000 3.000
IPC C7 C12 H12 120.000 3.000
IPC C7 C12 C11 120.000 3.000
IPC H12 C12 C11 120.000 3.000
IPC C12 C11 H11 120.000 3.000
IPC C12 C11 C10 120.000 3.000
IPC H11 C11 C10 120.000 3.000
IPC C11 C10 C13 120.000 3.000
IPC C11 C10 C9 120.000 3.000
IPC C13 C10 C9 120.000 3.000
IPC C10 C13 H133 109.470 3.000
IPC C10 C13 H132 109.470 3.000
IPC C10 C13 H131 109.470 3.000
IPC H133 C13 H132 109.470 3.000
IPC H133 C13 H131 109.470 3.000
IPC H132 C13 H131 109.470 3.000
IPC C10 C9 H9 120.000 3.000
IPC C10 C9 C8 120.000 3.000
IPC H9 C9 C8 120.000 3.000
IPC C9 C8 H8 120.000 3.000
IPC C9 C8 C7 120.000 3.000
IPC H8 C8 C7 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
IPC var_1 O21 C19 C15 S16 -179.992 20.000 1
IPC CONST_1 C19 C15 S16 C17 180.000 0.000 0
IPC CONST_2 C15 S16 C17 C18 0.000 0.000 0
IPC var_2 S16 C17 C22 C27 -39.908 20.000 1
IPC CONST_3 C17 C22 C23 C24 180.000 0.000 0
IPC CONST_4 C17 C22 C27 C26 180.000 0.000 0
IPC CONST_5 C22 C27 C26 C25 0.000 0.000 0
IPC CONST_6 C27 C26 C25 C24 0.000 0.000 0
IPC CONST_7 C26 C25 C24 C23 0.000 0.000 0
IPC CONST_8 C25 C24 C23 C22 0.000 0.000 0
IPC CONST_9 S16 C17 C18 C14 0.000 0.000 0
IPC CONST_10 C17 C18 C14 N1 180.000 0.000 0
IPC CONST_11 C18 C14 C15 C19 180.000 0.000 0
IPC var_3 C18 C14 N1 C5 -103.596 20.000 1
IPC var_4 C14 N1 C2 C3 127.747 20.000 3
IPC var_5 N1 C2 C4 H41 61.848 20.000 3
IPC var_6 N1 C2 C3 H31 -67.822 20.000 3
IPC CONST_12 C14 N1 C5 C7 0.000 0.000 0
IPC var_7 N1 C5 C7 C12 -141.324 20.000 1
IPC CONST_13 C5 C7 C8 C9 180.000 0.000 0
IPC CONST_14 C5 C7 C12 C11 180.000 0.000 0
IPC CONST_15 C7 C12 C11 C10 0.000 0.000 0
IPC CONST_16 C12 C11 C10 C9 0.000 0.000 0
IPC var_8 C11 C10 C13 H131 89.979 20.000 1
IPC CONST_17 C11 C10 C9 C8 0.000 0.000 0
IPC CONST_18 C10 C9 C8 C7 0.000 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
IPC chir_01 C2 N1 C3 C4 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
IPC plan-1 N1 0.020
IPC plan-1 C2 0.020
IPC plan-1 C5 0.020
IPC plan-1 C14 0.020
IPC plan-2 C5 0.020
IPC plan-2 N1 0.020
IPC plan-2 O6 0.020
IPC plan-2 C7 0.020
IPC plan-3 C7 0.020
IPC plan-3 C5 0.020
IPC plan-3 C8 0.020
IPC plan-3 C12 0.020
IPC plan-3 C9 0.020
IPC plan-3 C10 0.020
IPC plan-3 C11 0.020
IPC plan-3 H8 0.020
IPC plan-3 H9 0.020
IPC plan-3 C13 0.020
IPC plan-3 H11 0.020
IPC plan-3 H12 0.020
IPC plan-4 C14 0.020
IPC plan-4 N1 0.020
IPC plan-4 C15 0.020
IPC plan-4 C18 0.020
IPC plan-4 S16 0.020
IPC plan-4 C17 0.020
IPC plan-4 C19 0.020
IPC plan-4 C22 0.020
IPC plan-4 H18 0.020
IPC plan-5 C19 0.020
IPC plan-5 C15 0.020
IPC plan-5 O20 0.020
IPC plan-5 O21 0.020
IPC plan-6 C22 0.020
IPC plan-6 C17 0.020
IPC plan-6 C23 0.020
IPC plan-6 C27 0.020
IPC plan-6 C24 0.020
IPC plan-6 C25 0.020
IPC plan-6 C26 0.020
IPC plan-6 H23 0.020
IPC plan-6 H24 0.020
IPC plan-6 H25 0.020
IPC plan-6 H26 0.020
IPC plan-6 H27 0.020
# ------------------------------------------------------
|
