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
|
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
ACD ACD 'ARACHIDONIC ACID ' non-polymer 53 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACD
#
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
ACD O2 O OC -0.500 0.000 0.000 0.000
ACD C1 C C 0.000 -0.958 -0.795 0.126
ACD O1 O OC -0.500 -0.928 -1.671 1.019
ACD C2 C CH2 0.000 -2.146 -0.697 -0.795
ACD H21 H H 0.000 -1.818 -0.840 -1.827
ACD H22 H H 0.000 -2.605 0.289 -0.693
ACD C3 C CH2 0.000 -3.166 -1.776 -0.430
ACD H31 H H 0.000 -3.492 -1.633 0.603
ACD H32 H H 0.000 -2.705 -2.761 -0.531
ACD C4 C CH2 0.000 -4.372 -1.678 -1.365
ACD H41 H H 0.000 -4.043 -1.820 -2.396
ACD H42 H H 0.000 -4.831 -0.692 -1.262
ACD C5 C C1 0.000 -5.376 -2.741 -1.004
ACD H5 H H 0.000 -5.068 -3.771 -0.933
ACD C6 C C1 0.000 -6.624 -2.414 -0.778
ACD H6 H H 0.000 -7.315 -3.151 -0.405
ACD C7 C CH2 0.000 -7.093 -1.006 -1.039
ACD H71 H H 0.000 -6.298 -0.445 -1.535
ACD H72 H H 0.000 -7.340 -0.524 -0.091
ACD C8 C C1 0.000 -8.314 -1.038 -1.921
ACD H8 H H 0.000 -8.289 -1.574 -2.855
ACD C9 C C1 0.000 -9.405 -0.414 -1.553
ACD H9 H H 0.000 -10.301 -0.498 -2.146
ACD C10 C CH2 0.000 -9.407 0.423 -0.300
ACD H101 H H 0.000 -8.391 0.486 0.097
ACD H102 H H 0.000 -10.059 -0.039 0.445
ACD C11 C C1 0.000 -9.910 1.806 -0.622
ACD H11 H H 0.000 -9.466 2.367 -1.427
ACD C12 C C1 0.000 -10.886 2.327 0.079
ACD H12 H H 0.000 -11.325 3.264 -0.222
ACD C13 C CH2 0.000 -11.397 1.617 1.306
ACD H131 H H 0.000 -10.753 0.762 1.525
ACD H132 H H 0.000 -12.415 1.267 1.126
ACD C14 C C1 0.000 -11.389 2.566 2.475
ACD H14 H H 0.000 -10.493 3.109 2.722
ACD C15 C C1 0.000 -12.474 2.731 3.191
ACD H15 H H 0.000 -12.507 3.494 3.950
ACD C16 C CH2 0.000 -13.676 1.853 2.953
ACD H161 H H 0.000 -13.414 1.064 2.244
ACD H162 H H 0.000 -14.489 2.454 2.542
ACD C17 C CH2 0.000 -14.120 1.227 4.275
ACD H171 H H 0.000 -14.380 2.017 4.983
ACD H172 H H 0.000 -13.305 0.627 4.685
ACD C18 C CH2 0.000 -15.339 0.336 4.034
ACD H181 H H 0.000 -15.078 -0.453 3.325
ACD H182 H H 0.000 -16.153 0.938 3.623
ACD C19 C CH2 0.000 -15.784 -0.291 5.357
ACD H191 H H 0.000 -16.044 0.499 6.064
ACD H192 H H 0.000 -14.969 -0.891 5.767
ACD C20 C CH3 0.000 -17.003 -1.182 5.114
ACD H203 H H 0.000 -17.796 -0.602 4.716
ACD H202 H H 0.000 -16.753 -1.951 4.428
ACD H201 H H 0.000 -17.314 -1.618 6.029
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
ACD O2 n/a C1 START
ACD C1 O2 C2 .
ACD O1 C1 . .
ACD C2 C1 C3 .
ACD H21 C2 . .
ACD H22 C2 . .
ACD C3 C2 C4 .
ACD H31 C3 . .
ACD H32 C3 . .
ACD C4 C3 C5 .
ACD H41 C4 . .
ACD H42 C4 . .
ACD C5 C4 C6 .
ACD H5 C5 . .
ACD C6 C5 C7 .
ACD H6 C6 . .
ACD C7 C6 C8 .
ACD H71 C7 . .
ACD H72 C7 . .
ACD C8 C7 C9 .
ACD H8 C8 . .
ACD C9 C8 C10 .
ACD H9 C9 . .
ACD C10 C9 C11 .
ACD H101 C10 . .
ACD H102 C10 . .
ACD C11 C10 C12 .
ACD H11 C11 . .
ACD C12 C11 C13 .
ACD H12 C12 . .
ACD C13 C12 C14 .
ACD H131 C13 . .
ACD H132 C13 . .
ACD C14 C13 C15 .
ACD H14 C14 . .
ACD C15 C14 C16 .
ACD H15 C15 . .
ACD C16 C15 C17 .
ACD H161 C16 . .
ACD H162 C16 . .
ACD C17 C16 C18 .
ACD H171 C17 . .
ACD H172 C17 . .
ACD C18 C17 C19 .
ACD H181 C18 . .
ACD H182 C18 . .
ACD C19 C18 C20 .
ACD H191 C19 . .
ACD H192 C19 . .
ACD C20 C19 H201 .
ACD H203 C20 . .
ACD H202 C20 . .
ACD H201 C20 . END
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
ACD C2 C1 single 1.510 0.020
ACD O1 C1 deloc 1.250 0.020
ACD C1 O2 deloc 1.250 0.020
ACD C3 C2 single 1.524 0.020
ACD H21 C2 single 1.092 0.020
ACD H22 C2 single 1.092 0.020
ACD C4 C3 single 1.524 0.020
ACD H31 C3 single 1.092 0.020
ACD H32 C3 single 1.092 0.020
ACD C5 C4 single 1.510 0.020
ACD H41 C4 single 1.092 0.020
ACD H42 C4 single 1.092 0.020
ACD C6 C5 double 1.330 0.020
ACD H5 C5 single 1.077 0.020
ACD C7 C6 single 1.510 0.020
ACD H6 C6 single 1.077 0.020
ACD C8 C7 single 1.510 0.020
ACD H71 C7 single 1.092 0.020
ACD H72 C7 single 1.092 0.020
ACD C9 C8 double 1.330 0.020
ACD H8 C8 single 1.077 0.020
ACD C10 C9 single 1.510 0.020
ACD H9 C9 single 1.077 0.020
ACD C11 C10 single 1.510 0.020
ACD H101 C10 single 1.092 0.020
ACD H102 C10 single 1.092 0.020
ACD C12 C11 double 1.330 0.020
ACD H11 C11 single 1.077 0.020
ACD C13 C12 single 1.510 0.020
ACD H12 C12 single 1.077 0.020
ACD C14 C13 single 1.510 0.020
ACD H131 C13 single 1.092 0.020
ACD H132 C13 single 1.092 0.020
ACD C15 C14 double 1.330 0.020
ACD H14 C14 single 1.077 0.020
ACD C16 C15 single 1.510 0.020
ACD H15 C15 single 1.077 0.020
ACD C17 C16 single 1.524 0.020
ACD H161 C16 single 1.092 0.020
ACD H162 C16 single 1.092 0.020
ACD C18 C17 single 1.524 0.020
ACD H171 C17 single 1.092 0.020
ACD H172 C17 single 1.092 0.020
ACD C19 C18 single 1.524 0.020
ACD H181 C18 single 1.092 0.020
ACD H182 C18 single 1.092 0.020
ACD C20 C19 single 1.513 0.020
ACD H191 C19 single 1.092 0.020
ACD H192 C19 single 1.092 0.020
ACD H201 C20 single 1.059 0.020
ACD H202 C20 single 1.059 0.020
ACD H203 C20 single 1.059 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
ACD O2 C1 O1 123.000 3.000
ACD O2 C1 C2 118.500 3.000
ACD O1 C1 C2 118.500 3.000
ACD C1 C2 H21 109.470 3.000
ACD C1 C2 H22 109.470 3.000
ACD C1 C2 C3 109.470 3.000
ACD H21 C2 H22 107.900 3.000
ACD H21 C2 C3 109.470 3.000
ACD H22 C2 C3 109.470 3.000
ACD C2 C3 H31 109.470 3.000
ACD C2 C3 H32 109.470 3.000
ACD C2 C3 C4 111.000 3.000
ACD H31 C3 H32 107.900 3.000
ACD H31 C3 C4 109.470 3.000
ACD H32 C3 C4 109.470 3.000
ACD C3 C4 H41 109.470 3.000
ACD C3 C4 H42 109.470 3.000
ACD C3 C4 C5 109.470 3.000
ACD H41 C4 H42 107.900 3.000
ACD H41 C4 C5 109.470 3.000
ACD H42 C4 C5 109.470 3.000
ACD C4 C5 H5 120.000 3.000
ACD C4 C5 C6 120.000 3.000
ACD H5 C5 C6 120.000 3.000
ACD C5 C6 H6 120.000 3.000
ACD C5 C6 C7 120.000 3.000
ACD H6 C6 C7 120.000 3.000
ACD C6 C7 H71 109.470 3.000
ACD C6 C7 H72 109.470 3.000
ACD C6 C7 C8 109.470 3.000
ACD H71 C7 H72 107.900 3.000
ACD H71 C7 C8 109.470 3.000
ACD H72 C7 C8 109.470 3.000
ACD C7 C8 H8 120.000 3.000
ACD C7 C8 C9 120.000 3.000
ACD H8 C8 C9 120.000 3.000
ACD C8 C9 H9 120.000 3.000
ACD C8 C9 C10 120.000 3.000
ACD H9 C9 C10 120.000 3.000
ACD C9 C10 H101 109.470 3.000
ACD C9 C10 H102 109.470 3.000
ACD C9 C10 C11 109.470 3.000
ACD H101 C10 H102 107.900 3.000
ACD H101 C10 C11 109.470 3.000
ACD H102 C10 C11 109.470 3.000
ACD C10 C11 H11 120.000 3.000
ACD C10 C11 C12 120.000 3.000
ACD H11 C11 C12 120.000 3.000
ACD C11 C12 H12 120.000 3.000
ACD C11 C12 C13 120.000 3.000
ACD H12 C12 C13 120.000 3.000
ACD C12 C13 H131 109.470 3.000
ACD C12 C13 H132 109.470 3.000
ACD C12 C13 C14 109.470 3.000
ACD H131 C13 H132 107.900 3.000
ACD H131 C13 C14 109.470 3.000
ACD H132 C13 C14 109.470 3.000
ACD C13 C14 H14 120.000 3.000
ACD C13 C14 C15 120.000 3.000
ACD H14 C14 C15 120.000 3.000
ACD C14 C15 H15 120.000 3.000
ACD C14 C15 C16 120.000 3.000
ACD H15 C15 C16 120.000 3.000
ACD C15 C16 H161 109.470 3.000
ACD C15 C16 H162 109.470 3.000
ACD C15 C16 C17 109.470 3.000
ACD H161 C16 H162 107.900 3.000
ACD H161 C16 C17 109.470 3.000
ACD H162 C16 C17 109.470 3.000
ACD C16 C17 H171 109.470 3.000
ACD C16 C17 H172 109.470 3.000
ACD C16 C17 C18 111.000 3.000
ACD H171 C17 H172 107.900 3.000
ACD H171 C17 C18 109.470 3.000
ACD H172 C17 C18 109.470 3.000
ACD C17 C18 H181 109.470 3.000
ACD C17 C18 H182 109.470 3.000
ACD C17 C18 C19 111.000 3.000
ACD H181 C18 H182 107.900 3.000
ACD H181 C18 C19 109.470 3.000
ACD H182 C18 C19 109.470 3.000
ACD C18 C19 H191 109.470 3.000
ACD C18 C19 H192 109.470 3.000
ACD C18 C19 C20 111.000 3.000
ACD H191 C19 H192 107.900 3.000
ACD H191 C19 C20 109.470 3.000
ACD H192 C19 C20 109.470 3.000
ACD C19 C20 H203 109.470 3.000
ACD C19 C20 H202 109.470 3.000
ACD C19 C20 H201 109.470 3.000
ACD H203 C20 H202 109.470 3.000
ACD H203 C20 H201 109.470 3.000
ACD H202 C20 H201 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
ACD var_1 O2 C1 C2 C3 -179.998 20.000 3
ACD var_2 C1 C2 C3 C4 -179.988 20.000 3
ACD var_3 C2 C3 C4 C5 179.981 20.000 3
ACD var_4 C3 C4 C5 C6 127.321 20.000 1
ACD CONST_1 C4 C5 C6 C7 7.401 0.000 0
ACD var_5 C5 C6 C7 C8 127.657 20.000 1
ACD var_6 C6 C7 C8 C9 126.762 20.000 1
ACD CONST_2 C7 C8 C9 C10 4.689 0.000 0
ACD var_7 C8 C9 C10 C11 126.790 20.000 1
ACD var_8 C9 C10 C11 C12 127.754 20.000 1
ACD CONST_3 C10 C11 C12 C13 7.290 0.000 0
ACD var_9 C11 C12 C13 C14 127.362 20.000 1
ACD var_10 C12 C13 C14 C15 127.701 20.000 1
ACD CONST_4 C13 C14 C15 C16 7.399 0.000 0
ACD var_11 C14 C15 C16 C17 127.314 20.000 1
ACD var_12 C15 C16 C17 C18 179.997 20.000 3
ACD var_13 C16 C17 C18 C19 179.973 20.000 3
ACD var_14 C17 C18 C19 C20 -179.976 20.000 3
ACD var_15 C18 C19 C20 H201 -179.976 20.000 3
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
ACD plan-1 C1 0.020
ACD plan-1 C2 0.020
ACD plan-1 O1 0.020
ACD plan-1 O2 0.020
ACD plan-2 C5 0.020
ACD plan-2 C4 0.020
ACD plan-2 C6 0.020
ACD plan-2 H5 0.020
ACD plan-2 C7 0.020
ACD plan-2 H6 0.020
ACD plan-3 C8 0.020
ACD plan-3 C7 0.020
ACD plan-3 C9 0.020
ACD plan-3 H8 0.020
ACD plan-3 C10 0.020
ACD plan-3 H9 0.020
ACD plan-4 C11 0.020
ACD plan-4 C10 0.020
ACD plan-4 C12 0.020
ACD plan-4 H11 0.020
ACD plan-4 C13 0.020
ACD plan-4 H12 0.020
ACD plan-5 C14 0.020
ACD plan-5 C13 0.020
ACD plan-5 C15 0.020
ACD plan-5 H14 0.020
ACD plan-5 C16 0.020
ACD plan-5 H15 0.020
# ------------------------------------------------------
|
