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
|
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
225 225 'FELODIPINE ' non-polymer 44 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_225
#
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
225 CL2 CL CL 0.000 0.000 0.000 0.000
225 C11 C CR6 0.000 -1.173 0.771 1.022
225 C10 C CR6 0.000 -0.813 1.875 1.777
225 CL1 CL CL 0.000 0.810 2.487 1.703
225 C9 C CR16 0.000 -1.746 2.485 2.596
225 H9 H H 0.000 -1.465 3.344 3.191
225 C8 C CR16 0.000 -3.038 1.998 2.654
225 H8 H H 0.000 -3.768 2.476 3.295
225 C7 C CR16 0.000 -3.398 0.899 1.895
225 H7 H H 0.000 -4.411 0.517 1.943
225 C6 C CR6 0.000 -2.467 0.287 1.077
225 C3 C CH1 0.000 -2.861 -0.910 0.252
225 H19 H H 0.000 -1.987 -1.258 -0.317
225 C4 C CR6 0.000 -3.952 -0.520 -0.707
225 C16 C C 0.000 -3.626 0.233 -1.859
225 O4 O O2 -0.500 -2.439 0.563 -2.075
225 C17 C CH3 0.000 -2.088 1.349 -3.274
225 H173 H H 0.000 -2.357 0.815 -4.153
225 H172 H H 0.000 -2.605 2.279 -3.266
225 H171 H H 0.000 -1.042 1.538 -3.295
225 O3 O O -0.500 -4.524 0.568 -2.662
225 C5 C CR6 0.000 -5.232 -0.867 -0.489
225 C18 C CH3 0.000 -6.295 -0.441 -1.469
225 H183 H H 0.000 -6.319 0.616 -1.527
225 H182 H H 0.000 -6.077 -0.842 -2.424
225 H181 H H 0.000 -7.238 -0.798 -1.144
225 N1 N NR16 0.000 -5.581 -1.602 0.611
225 H18 H H 0.000 -6.574 -1.631 0.920
225 C1 C CR6 0.000 -4.630 -2.297 1.307
225 C12 C CH3 0.000 -5.052 -3.399 2.245
225 H123 H H 0.000 -5.970 -3.811 1.916
225 H122 H H 0.000 -4.310 -4.155 2.257
225 H121 H H 0.000 -5.171 -3.006 3.221
225 C2 C CR6 0.000 -3.325 -2.009 1.164
225 C13 C C 0.000 -2.368 -2.753 1.893
225 O1 O O -0.500 -1.665 -3.608 1.311
225 O2 O O2 -0.500 -2.228 -2.557 3.121
225 C14 C CH2 0.000 -1.232 -3.330 3.891
225 H141 H H 0.000 -0.252 -3.143 3.448
225 H142 H H 0.000 -1.481 -4.388 3.788
225 C15 C CH3 0.000 -1.205 -2.952 5.374
225 H153 H H 0.000 -0.964 -1.925 5.477
225 H152 H H 0.000 -2.156 -3.133 5.807
225 H151 H H 0.000 -0.475 -3.534 5.877
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
225 CL2 n/a C11 START
225 C11 CL2 C6 .
225 C10 C11 C9 .
225 CL1 C10 . .
225 C9 C10 C8 .
225 H9 C9 . .
225 C8 C9 C7 .
225 H8 C8 . .
225 C7 C8 H7 .
225 H7 C7 . .
225 C6 C11 C3 .
225 C3 C6 C2 .
225 H19 C3 . .
225 C4 C3 C5 .
225 C16 C4 O3 .
225 O4 C16 C17 .
225 C17 O4 H171 .
225 H173 C17 . .
225 H172 C17 . .
225 H171 C17 . .
225 O3 C16 . .
225 C5 C4 N1 .
225 C18 C5 H181 .
225 H183 C18 . .
225 H182 C18 . .
225 H181 C18 . .
225 N1 C5 C1 .
225 H18 N1 . .
225 C1 N1 C12 .
225 C12 C1 H121 .
225 H123 C12 . .
225 H122 C12 . .
225 H121 C12 . .
225 C2 C3 C13 .
225 C13 C2 O2 .
225 O1 C13 . .
225 O2 C13 C14 .
225 C14 O2 C15 .
225 H141 C14 . .
225 H142 C14 . .
225 C15 C14 H151 .
225 H153 C15 . .
225 H152 C15 . .
225 H151 C15 . END
225 C2 C1 . ADD
225 C6 C7 . 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
225 C15 C14 single 1.513 0.020
225 H151 C15 single 1.059 0.020
225 H152 C15 single 1.059 0.020
225 H153 C15 single 1.059 0.020
225 C14 O2 single 1.426 0.020
225 H141 C14 single 1.092 0.020
225 H142 C14 single 1.092 0.020
225 O2 C13 deloc 1.454 0.020
225 O1 C13 deloc 1.220 0.020
225 C13 C2 single 1.500 0.020
225 C2 C1 double 1.487 0.020
225 C2 C3 single 1.480 0.020
225 C12 C1 single 1.506 0.020
225 C1 N1 single 1.337 0.020
225 H121 C12 single 1.059 0.020
225 H122 C12 single 1.059 0.020
225 H123 C12 single 1.059 0.020
225 N1 C5 single 1.337 0.020
225 C5 C4 double 1.487 0.020
225 C18 C5 single 1.506 0.020
225 H181 C18 single 1.059 0.020
225 H182 C18 single 1.059 0.020
225 H183 C18 single 1.059 0.020
225 C4 C3 single 1.480 0.020
225 C16 C4 single 1.500 0.020
225 O4 C16 deloc 1.454 0.020
225 O3 C16 deloc 1.220 0.020
225 C17 O4 single 1.426 0.020
225 H171 C17 single 1.059 0.020
225 H172 C17 single 1.059 0.020
225 H173 C17 single 1.059 0.020
225 C3 C6 single 1.480 0.020
225 C6 C7 double 1.390 0.020
225 C6 C11 single 1.487 0.020
225 C7 C8 single 1.390 0.020
225 H7 C7 single 1.083 0.020
225 C8 C9 double 1.390 0.020
225 H8 C8 single 1.083 0.020
225 C9 C10 single 1.390 0.020
225 H9 C9 single 1.083 0.020
225 CL1 C10 single 1.795 0.020
225 C10 C11 double 1.487 0.020
225 C11 CL2 single 1.795 0.020
225 H18 N1 single 1.040 0.020
225 H19 C3 single 1.099 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
225 CL2 C11 C10 120.000 3.000
225 CL2 C11 C6 120.000 3.000
225 C10 C11 C6 120.000 3.000
225 C11 C10 CL1 120.000 3.000
225 C11 C10 C9 120.000 3.000
225 CL1 C10 C9 120.000 3.000
225 C10 C9 H9 120.000 3.000
225 C10 C9 C8 120.000 3.000
225 H9 C9 C8 120.000 3.000
225 C9 C8 H8 120.000 3.000
225 C9 C8 C7 120.000 3.000
225 H8 C8 C7 120.000 3.000
225 C8 C7 H7 120.000 3.000
225 C8 C7 C6 120.000 3.000
225 H7 C7 C6 120.000 3.000
225 C11 C6 C3 120.000 3.000
225 C11 C6 C7 120.000 3.000
225 C3 C6 C7 120.000 3.000
225 C6 C3 H19 109.470 3.000
225 C6 C3 C4 109.500 3.000
225 C6 C3 C2 109.500 3.000
225 H19 C3 C4 109.470 3.000
225 H19 C3 C2 109.470 3.000
225 C4 C3 C2 109.500 3.000
225 C3 C4 C16 120.000 3.000
225 C3 C4 C5 120.000 3.000
225 C16 C4 C5 120.000 3.000
225 C4 C16 O4 120.000 3.000
225 C4 C16 O3 120.500 3.000
225 O4 C16 O3 119.000 3.000
225 C16 O4 C17 120.000 3.000
225 O4 C17 H173 109.470 3.000
225 O4 C17 H172 109.470 3.000
225 O4 C17 H171 109.470 3.000
225 H173 C17 H172 109.470 3.000
225 H173 C17 H171 109.470 3.000
225 H172 C17 H171 109.470 3.000
225 C4 C5 C18 120.000 3.000
225 C4 C5 N1 120.000 3.000
225 C18 C5 N1 120.000 3.000
225 C5 C18 H183 109.470 3.000
225 C5 C18 H182 109.470 3.000
225 C5 C18 H181 109.470 3.000
225 H183 C18 H182 109.470 3.000
225 H183 C18 H181 109.470 3.000
225 H182 C18 H181 109.470 3.000
225 C5 N1 H18 120.000 3.000
225 C5 N1 C1 120.000 3.000
225 H18 N1 C1 120.000 3.000
225 N1 C1 C12 120.000 3.000
225 N1 C1 C2 120.000 3.000
225 C12 C1 C2 120.000 3.000
225 C1 C12 H123 109.470 3.000
225 C1 C12 H122 109.470 3.000
225 C1 C12 H121 109.470 3.000
225 H123 C12 H122 109.470 3.000
225 H123 C12 H121 109.470 3.000
225 H122 C12 H121 109.470 3.000
225 C3 C2 C13 120.000 3.000
225 C3 C2 C1 120.000 3.000
225 C13 C2 C1 120.000 3.000
225 C2 C13 O1 120.500 3.000
225 C2 C13 O2 120.000 3.000
225 O1 C13 O2 119.000 3.000
225 C13 O2 C14 120.000 3.000
225 O2 C14 H141 109.470 3.000
225 O2 C14 H142 109.470 3.000
225 O2 C14 C15 109.470 3.000
225 H141 C14 H142 107.900 3.000
225 H141 C14 C15 109.470 3.000
225 H142 C14 C15 109.470 3.000
225 C14 C15 H153 109.470 3.000
225 C14 C15 H152 109.470 3.000
225 C14 C15 H151 109.470 3.000
225 H153 C15 H152 109.470 3.000
225 H153 C15 H151 109.470 3.000
225 H152 C15 H151 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
225 CONST_1 CL2 C11 C10 C9 180.000 0.000 0
225 CONST_2 C11 C10 C9 C8 0.000 0.000 0
225 CONST_3 C10 C9 C8 C7 0.000 0.000 0
225 CONST_4 C9 C8 C7 C6 0.000 0.000 0
225 CONST_5 CL2 C11 C6 C3 0.000 0.000 0
225 CONST_6 C11 C6 C7 C8 0.000 0.000 0
225 var_1 C11 C6 C3 C2 119.682 20.000 1
225 CONST_7 C6 C3 C4 C5 -90.000 0.000 0
225 var_2 C3 C4 C16 O3 -179.742 20.000 1
225 var_3 C4 C16 O4 C17 -179.964 20.000 1
225 var_4 C16 O4 C17 H171 179.968 20.000 1
225 CONST_8 C3 C4 C5 N1 0.000 0.000 0
225 var_5 C4 C5 C18 H181 -179.982 20.000 1
225 CONST_9 C4 C5 N1 C1 -30.000 0.000 0
225 CONST_10 C5 N1 C1 C12 -150.000 0.000 0
225 var_6 N1 C1 C12 H121 -92.608 20.000 1
225 var_7 C6 C3 C2 C13 -90.000 20.000 1
225 CONST_11 C3 C2 C1 N1 0.000 0.000 0
225 var_8 C3 C2 C13 O2 105.530 20.000 1
225 var_9 C2 C13 O2 C14 179.986 20.000 1
225 var_10 C13 O2 C14 C15 179.986 20.000 1
225 var_11 O2 C14 C15 H151 -179.974 20.000 3
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
225 chir_01 C3 C2 C4 C6 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
225 plan-1 C13 0.020
225 plan-1 O2 0.020
225 plan-1 O1 0.020
225 plan-1 C2 0.020
225 plan-2 C2 0.020
225 plan-2 C13 0.020
225 plan-2 C1 0.020
225 plan-2 C3 0.020
225 plan-2 N1 0.020
225 plan-2 C5 0.020
225 plan-2 C4 0.020
225 plan-2 C12 0.020
225 plan-2 H18 0.020
225 plan-2 C18 0.020
225 plan-2 C16 0.020
225 plan-3 C16 0.020
225 plan-3 C4 0.020
225 plan-3 O3 0.020
225 plan-3 O4 0.020
225 plan-4 C6 0.020
225 plan-4 C3 0.020
225 plan-4 C7 0.020
225 plan-4 C11 0.020
225 plan-4 C8 0.020
225 plan-4 C9 0.020
225 plan-4 C10 0.020
225 plan-4 H7 0.020
225 plan-4 H8 0.020
225 plan-4 H9 0.020
225 plan-4 CL1 0.020
225 plan-4 CL2 0.020
# ------------------------------------------------------
|
