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
|
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
COC COC 'COCAINE ' non-polymer 43 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_COC
#
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
COC O3 O O -0.500 0.000 0.000 0.000
COC C2 C C 0.000 -0.643 -0.021 -1.073
COC C4 C CR6 0.000 0.068 0.088 -2.363
COC C13 C CR16 0.000 -0.646 0.060 -3.561
COC H14 H H 0.000 -1.724 -0.045 -3.549
COC C11 C CR16 0.000 0.025 0.167 -4.762
COC H12 H H 0.000 -0.529 0.153 -5.693
COC C9 C CR16 0.000 1.402 0.293 -4.781
COC H10 H H 0.000 1.923 0.373 -5.727
COC C7 C CR16 0.000 2.116 0.316 -3.597
COC H8 H H 0.000 3.194 0.413 -3.618
COC C5 C CR16 0.000 1.458 0.215 -2.389
COC H6 H H 0.000 2.018 0.233 -1.462
COC O1 O O2 -0.500 -1.889 -0.134 -1.054
COC C29 C CH1 0.000 -2.684 -0.250 0.216
COC H30 H H 0.000 -2.057 -0.736 0.977
COC C8 C CH1 0.000 -3.954 -1.084 0.029
COC H9 H H 0.000 -3.681 -2.118 -0.223
COC C6 C C 0.000 -4.784 -0.496 -1.084
COC O7 O O -0.500 -5.945 -0.094 -0.851
COC O5 O O2 -0.500 -4.310 -0.410 -2.239
COC C1 C CH3 0.000 -5.075 0.162 -3.394
COC H4 H H 0.000 -5.333 1.178 -3.202
COC H3 H H 0.000 -4.490 0.122 -4.282
COC H2 H H 0.000 -5.972 -0.390 -3.554
COC C26 C CH2 0.000 -3.053 1.149 0.713
COC H27 H H 0.000 -3.613 1.679 -0.061
COC H28 H H 0.000 -2.145 1.707 0.950
COC C24 C CH1 0.000 -3.920 1.016 1.975
COC H25 H H 0.000 -4.104 1.987 2.456
COC N12 N NT 0.000 -5.182 0.340 1.575
COC C14 C CH3 0.000 -6.039 0.328 2.766
COC H17 H H 0.000 -6.880 -0.291 2.590
COC H16 H H 0.000 -5.492 -0.046 3.592
COC H15 H H 0.000 -6.365 1.314 2.976
COC C21 C CH2 0.000 -3.221 0.017 2.925
COC H22 H H 0.000 -3.472 0.211 3.970
COC H23 H H 0.000 -2.136 0.035 2.804
COC C18 C CH2 0.000 -3.763 -1.366 2.512
COC H19 H H 0.000 -4.298 -1.852 3.331
COC H20 H H 0.000 -2.966 -2.023 2.158
COC C10 C CH1 0.000 -4.761 -1.068 1.336
COC H11 H H 0.000 -5.610 -1.765 1.316
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
COC O3 n/a C2 START
COC C2 O3 O1 .
COC C4 C2 C13 .
COC C13 C4 C11 .
COC H14 C13 . .
COC C11 C13 C9 .
COC H12 C11 . .
COC C9 C11 C7 .
COC H10 C9 . .
COC C7 C9 C5 .
COC H8 C7 . .
COC C5 C7 H6 .
COC H6 C5 . .
COC O1 C2 C29 .
COC C29 O1 C26 .
COC H30 C29 . .
COC C8 C29 C6 .
COC H9 C8 . .
COC C6 C8 O5 .
COC O7 C6 . .
COC O5 C6 C1 .
COC C1 O5 H2 .
COC H4 C1 . .
COC H3 C1 . .
COC H2 C1 . .
COC C26 C29 C24 .
COC H27 C26 . .
COC H28 C26 . .
COC C24 C26 C21 .
COC H25 C24 . .
COC N12 C24 C14 .
COC C14 N12 H15 .
COC H17 C14 . .
COC H16 C14 . .
COC H15 C14 . .
COC C21 C24 C18 .
COC H22 C21 . .
COC H23 C21 . .
COC C18 C21 C10 .
COC H19 C18 . .
COC H20 C18 . .
COC C10 C18 H11 .
COC H11 C10 . END
COC C8 C10 . ADD
COC C10 N12 . ADD
COC C4 C5 . 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
COC C1 O5 single 1.426 0.020
COC H2 C1 single 1.059 0.020
COC H3 C1 single 1.059 0.020
COC H4 C1 single 1.059 0.020
COC O5 C6 deloc 1.454 0.020
COC O7 C6 deloc 1.220 0.020
COC C6 C8 single 1.500 0.020
COC C8 C10 single 1.524 0.020
COC C8 C29 single 1.524 0.020
COC H9 C8 single 1.099 0.020
COC C10 N12 single 1.469 0.020
COC C10 C18 single 1.524 0.020
COC H11 C10 single 1.099 0.020
COC C14 N12 single 1.469 0.020
COC N12 C24 single 1.469 0.020
COC H15 C14 single 1.059 0.020
COC H16 C14 single 1.059 0.020
COC H17 C14 single 1.059 0.020
COC C18 C21 single 1.524 0.020
COC H19 C18 single 1.092 0.020
COC H20 C18 single 1.092 0.020
COC C21 C24 single 1.524 0.020
COC H22 C21 single 1.092 0.020
COC H23 C21 single 1.092 0.020
COC C24 C26 single 1.524 0.020
COC H25 C24 single 1.099 0.020
COC C26 C29 single 1.524 0.020
COC H27 C26 single 1.092 0.020
COC H28 C26 single 1.092 0.020
COC C29 O1 single 1.426 0.020
COC H30 C29 single 1.099 0.020
COC O1 C2 deloc 1.454 0.020
COC C2 O3 deloc 1.220 0.020
COC C4 C2 single 1.500 0.020
COC C4 C5 double 1.390 0.020
COC C13 C4 single 1.390 0.020
COC C5 C7 single 1.390 0.020
COC H6 C5 single 1.083 0.020
COC C7 C9 double 1.390 0.020
COC H8 C7 single 1.083 0.020
COC C9 C11 single 1.390 0.020
COC H10 C9 single 1.083 0.020
COC C11 C13 double 1.390 0.020
COC H12 C11 single 1.083 0.020
COC H14 C13 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
COC O3 C2 C4 120.500 3.000
COC O3 C2 O1 119.000 3.000
COC C4 C2 O1 120.000 3.000
COC C2 C4 C13 120.000 3.000
COC C2 C4 C5 120.000 3.000
COC C13 C4 C5 120.000 3.000
COC C4 C13 H14 120.000 3.000
COC C4 C13 C11 120.000 3.000
COC H14 C13 C11 120.000 3.000
COC C13 C11 H12 120.000 3.000
COC C13 C11 C9 120.000 3.000
COC H12 C11 C9 120.000 3.000
COC C11 C9 H10 120.000 3.000
COC C11 C9 C7 120.000 3.000
COC H10 C9 C7 120.000 3.000
COC C9 C7 H8 120.000 3.000
COC C9 C7 C5 120.000 3.000
COC H8 C7 C5 120.000 3.000
COC C7 C5 H6 120.000 3.000
COC C7 C5 C4 120.000 3.000
COC H6 C5 C4 120.000 3.000
COC C2 O1 C29 111.800 3.000
COC O1 C29 H30 109.470 3.000
COC O1 C29 C8 109.470 3.000
COC O1 C29 C26 109.470 3.000
COC H30 C29 C8 108.340 3.000
COC H30 C29 C26 108.340 3.000
COC C8 C29 C26 111.000 3.000
COC C29 C8 H9 108.340 3.000
COC C29 C8 C6 109.470 3.000
COC C29 C8 C10 111.000 3.000
COC H9 C8 C6 108.810 3.000
COC H9 C8 C10 108.340 3.000
COC C6 C8 C10 109.470 3.000
COC C8 C6 O7 120.500 3.000
COC C8 C6 O5 120.000 3.000
COC O7 C6 O5 119.000 3.000
COC C6 O5 C1 120.000 3.000
COC O5 C1 H4 109.470 3.000
COC O5 C1 H3 109.470 3.000
COC O5 C1 H2 109.470 3.000
COC H4 C1 H3 109.470 3.000
COC H4 C1 H2 109.470 3.000
COC H3 C1 H2 109.470 3.000
COC C29 C26 H27 109.470 3.000
COC C29 C26 H28 109.470 3.000
COC C29 C26 C24 111.000 3.000
COC H27 C26 H28 107.900 3.000
COC H27 C26 C24 109.470 3.000
COC H28 C26 C24 109.470 3.000
COC C26 C24 H25 108.340 3.000
COC C26 C24 N12 109.500 3.000
COC C26 C24 C21 109.470 3.000
COC H25 C24 N12 109.500 3.000
COC H25 C24 C21 108.340 3.000
COC N12 C24 C21 109.500 3.000
COC C24 N12 C14 109.470 3.000
COC C24 N12 C10 109.500 3.000
COC C14 N12 C10 109.470 3.000
COC N12 C14 H17 109.470 3.000
COC N12 C14 H16 109.470 3.000
COC N12 C14 H15 109.470 3.000
COC H17 C14 H16 109.470 3.000
COC H17 C14 H15 109.470 3.000
COC H16 C14 H15 109.470 3.000
COC C24 C21 H22 109.470 3.000
COC C24 C21 H23 109.470 3.000
COC C24 C21 C18 111.000 3.000
COC H22 C21 H23 107.900 3.000
COC H22 C21 C18 109.470 3.000
COC H23 C21 C18 109.470 3.000
COC C21 C18 H19 109.470 3.000
COC C21 C18 H20 109.470 3.000
COC C21 C18 C10 111.000 3.000
COC H19 C18 H20 107.900 3.000
COC H19 C18 C10 109.470 3.000
COC H20 C18 C10 109.470 3.000
COC C18 C10 H11 108.340 3.000
COC C18 C10 C8 111.000 3.000
COC C18 C10 N12 109.500 3.000
COC C8 C10 N12 109.500 3.000
COC H11 C10 C8 108.340 3.000
COC H11 C10 N12 109.500 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
COC var_1 O3 C2 C4 C13 179.753 20.000 1
COC CONST_1 C2 C4 C5 C7 180.000 0.000 0
COC CONST_2 C2 C4 C13 C11 180.000 0.000 0
COC CONST_3 C4 C13 C11 C9 0.000 0.000 0
COC CONST_4 C13 C11 C9 C7 0.000 0.000 0
COC CONST_5 C11 C9 C7 C5 0.000 0.000 0
COC CONST_6 C9 C7 C5 C4 0.000 0.000 0
COC var_2 O3 C2 O1 C29 -0.022 20.000 1
COC var_3 C2 O1 C29 C26 88.673 20.000 1
COC var_4 O1 C29 C8 C6 -60.000 20.000 3
COC var_5 C29 C8 C10 C18 -60.000 20.000 3
COC var_6 C29 C8 C6 O5 60.173 20.000 3
COC var_7 C8 C6 O5 C1 179.966 20.000 1
COC var_8 C6 O5 C1 H2 -58.996 20.000 1
COC var_9 O1 C29 C26 C24 180.000 20.000 3
COC var_10 C29 C26 C24 C21 60.000 20.000 3
COC var_11 C26 C24 N12 C14 180.000 20.000 1
COC var_12 C24 N12 C14 H15 70.020 20.000 1
COC var_13 C26 C24 C21 C18 -88.585 20.000 3
COC var_14 C24 C21 C18 C10 -0.271 20.000 3
COC var_15 C21 C18 C10 C8 88.513 20.000 3
COC var_16 C18 C10 N12 C24 30.000 20.000 1
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
COC chir_01 C8 C6 C10 C29 positiv
COC chir_02 C10 C8 N12 C18 positiv
COC chir_03 N12 C10 C14 C24 negativ
COC chir_04 C24 N12 C21 C26 negativ
COC chir_05 C29 C8 C26 O1 positiv
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
COC plan-1 C6 0.020
COC plan-1 O5 0.020
COC plan-1 O7 0.020
COC plan-1 C8 0.020
COC plan-2 C2 0.020
COC plan-2 O1 0.020
COC plan-2 O3 0.020
COC plan-2 C4 0.020
COC plan-3 C4 0.020
COC plan-3 C2 0.020
COC plan-3 C5 0.020
COC plan-3 C13 0.020
COC plan-3 C7 0.020
COC plan-3 C9 0.020
COC plan-3 C11 0.020
COC plan-3 H6 0.020
COC plan-3 H8 0.020
COC plan-3 H10 0.020
COC plan-3 H12 0.020
COC plan-3 H14 0.020
# ------------------------------------------------------
|
