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
|
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
OHN OHN 'N-3-OXO-DODECANOYL-L-HOMOSERINE LACT' non-polymer 48 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OHN
#
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
OHN O6 O O -0.500 0.000 0.000 0.000
OHN C2 C C 0.000 -0.021 -0.656 -1.065
OHN OAP O O2 -0.500 0.682 -0.398 -2.067
OHN C4 C CH2 0.000 0.507 -1.348 -3.184
OHN H4C1 H H 0.000 1.258 -2.140 -3.205
OHN H4C2 H H 0.000 0.460 -0.866 -4.163
OHN C5 C CH2 0.000 -0.839 -1.938 -2.847
OHN H5C2 H H 0.000 -0.945 -2.973 -3.180
OHN H5C1 H H 0.000 -1.672 -1.346 -3.230
OHN C1 C CH1 0.000 -0.837 -1.891 -1.337
OHN H1 H H 0.000 -0.336 -2.779 -0.926
OHN N7 N NH1 0.000 -2.146 -1.754 -0.775
OHN H7 H H 0.000 -2.543 -0.828 -0.703
OHN C8 C C 0.000 -2.896 -2.829 -0.326
OHN O9 O O 0.000 -2.541 -4.005 -0.352
OHN C10 C CH2 0.000 -4.247 -2.398 0.197
OHN H101 H H 0.000 -4.939 -2.411 -0.647
OHN H102 H H 0.000 -4.140 -1.374 0.563
OHN C11 C C 0.000 -4.783 -3.277 1.304
OHN O12 O O 0.000 -4.020 -3.873 2.063
OHN C13 C CH2 0.000 -6.293 -3.387 1.416
OHN H131 H H 0.000 -6.664 -3.789 0.471
OHN H132 H H 0.000 -6.686 -2.378 1.560
OHN C14 C CH2 0.000 -6.751 -4.282 2.568
OHN H141 H H 0.000 -6.365 -3.836 3.487
OHN H142 H H 0.000 -6.285 -5.257 2.414
OHN C15 C CH2 0.000 -8.271 -4.452 2.679
OHN H151 H H 0.000 -8.615 -4.936 1.763
OHN H152 H H 0.000 -8.708 -3.453 2.748
OHN C16 C CH2 0.000 -8.702 -5.284 3.891
OHN H161 H H 0.000 -8.361 -4.779 4.797
OHN H162 H H 0.000 -8.229 -6.266 3.823
OHN C17 C CH2 0.000 -10.222 -5.449 3.937
OHN H171 H H 0.000 -10.528 -5.932 3.007
OHN H172 H H 0.000 -10.659 -4.449 3.987
OHN C18 C CH2 0.000 -10.707 -6.280 5.129
OHN H181 H H 0.000 -10.360 -5.758 6.024
OHN H182 H H 0.000 -10.202 -7.245 5.053
OHN C19 C CH2 0.000 -12.221 -6.500 5.219
OHN H191 H H 0.000 -12.526 -7.041 4.321
OHN H192 H H 0.000 -12.694 -5.515 5.228
OHN C20 C CH2 0.000 -12.650 -7.284 6.459
OHN H201 H H 0.000 -12.389 -6.701 7.345
OHN H202 H H 0.000 -12.107 -8.231 6.474
OHN C21 C CH3 0.000 -14.146 -7.556 6.452
OHN H213 H H 0.000 -14.412 -8.096 7.323
OHN H212 H H 0.000 -14.673 -6.637 6.433
OHN H211 H H 0.000 -14.399 -8.124 5.594
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
OHN O6 n/a C2 START
OHN C2 O6 C1 .
OHN OAP C2 C4 .
OHN C4 OAP C5 .
OHN H4C1 C4 . .
OHN H4C2 C4 . .
OHN C5 C4 H5C1 .
OHN H5C2 C5 . .
OHN H5C1 C5 . .
OHN C1 C2 N7 .
OHN H1 C1 . .
OHN N7 C1 C8 .
OHN H7 N7 . .
OHN C8 N7 C10 .
OHN O9 C8 . .
OHN C10 C8 C11 .
OHN H101 C10 . .
OHN H102 C10 . .
OHN C11 C10 C13 .
OHN O12 C11 . .
OHN C13 C11 C14 .
OHN H131 C13 . .
OHN H132 C13 . .
OHN C14 C13 C15 .
OHN H141 C14 . .
OHN H142 C14 . .
OHN C15 C14 C16 .
OHN H151 C15 . .
OHN H152 C15 . .
OHN C16 C15 C17 .
OHN H161 C16 . .
OHN H162 C16 . .
OHN C17 C16 C18 .
OHN H171 C17 . .
OHN H172 C17 . .
OHN C18 C17 C19 .
OHN H181 C18 . .
OHN H182 C18 . .
OHN C19 C18 C20 .
OHN H191 C19 . .
OHN H192 C19 . .
OHN C20 C19 C21 .
OHN H201 C20 . .
OHN H202 C20 . .
OHN C21 C20 H211 .
OHN H213 C21 . .
OHN H212 C21 . .
OHN H211 C21 . END
OHN C1 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
OHN C21 C20 single 1.513 0.020
OHN C20 C19 single 1.524 0.020
OHN C19 C18 single 1.524 0.020
OHN C18 C17 single 1.524 0.020
OHN C17 C16 single 1.524 0.020
OHN C16 C15 single 1.524 0.020
OHN C15 C14 single 1.524 0.020
OHN C14 C13 single 1.524 0.020
OHN C13 C11 single 1.510 0.020
OHN O12 C11 double 1.220 0.020
OHN C11 C10 single 1.510 0.020
OHN C10 C8 single 1.510 0.020
OHN O9 C8 double 1.220 0.020
OHN C8 N7 single 1.330 0.020
OHN N7 C1 single 1.450 0.020
OHN C1 C5 single 1.524 0.020
OHN C5 C4 single 1.524 0.020
OHN C1 C2 single 1.500 0.020
OHN C2 O6 deloc 1.220 0.020
OHN C4 OAP single 1.426 0.020
OHN OAP C2 deloc 1.454 0.020
OHN H211 C21 single 1.059 0.020
OHN H212 C21 single 1.059 0.020
OHN H213 C21 single 1.059 0.020
OHN H201 C20 single 1.092 0.020
OHN H202 C20 single 1.092 0.020
OHN H191 C19 single 1.092 0.020
OHN H192 C19 single 1.092 0.020
OHN H181 C18 single 1.092 0.020
OHN H182 C18 single 1.092 0.020
OHN H171 C17 single 1.092 0.020
OHN H172 C17 single 1.092 0.020
OHN H161 C16 single 1.092 0.020
OHN H162 C16 single 1.092 0.020
OHN H151 C15 single 1.092 0.020
OHN H152 C15 single 1.092 0.020
OHN H141 C14 single 1.092 0.020
OHN H142 C14 single 1.092 0.020
OHN H131 C13 single 1.092 0.020
OHN H132 C13 single 1.092 0.020
OHN H101 C10 single 1.092 0.020
OHN H102 C10 single 1.092 0.020
OHN H7 N7 single 1.010 0.020
OHN H1 C1 single 1.099 0.020
OHN H5C1 C5 single 1.092 0.020
OHN H5C2 C5 single 1.092 0.020
OHN H4C1 C4 single 1.092 0.020
OHN H4C2 C4 single 1.092 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
OHN O6 C2 OAP 119.000 3.000
OHN O6 C2 C1 120.500 3.000
OHN OAP C2 C1 120.000 3.000
OHN C2 OAP C4 120.000 3.000
OHN OAP C4 H4C1 109.470 3.000
OHN OAP C4 H4C2 109.470 3.000
OHN OAP C4 C5 109.470 3.000
OHN H4C1 C4 H4C2 107.900 3.000
OHN H4C1 C4 C5 109.470 3.000
OHN H4C2 C4 C5 109.470 3.000
OHN C4 C5 H5C2 109.470 3.000
OHN C4 C5 H5C1 109.470 3.000
OHN C4 C5 C1 111.000 3.000
OHN H5C2 C5 H5C1 107.900 3.000
OHN H5C2 C5 C1 109.470 3.000
OHN H5C1 C5 C1 109.470 3.000
OHN C2 C1 H1 108.810 3.000
OHN C2 C1 N7 111.600 3.000
OHN C2 C1 C5 109.470 3.000
OHN H1 C1 N7 108.550 3.000
OHN H1 C1 C5 108.340 3.000
OHN N7 C1 C5 110.000 3.000
OHN C1 N7 H7 118.500 3.000
OHN C1 N7 C8 121.500 3.000
OHN H7 N7 C8 120.000 3.000
OHN N7 C8 O9 123.000 3.000
OHN N7 C8 C10 116.500 3.000
OHN O9 C8 C10 120.500 3.000
OHN C8 C10 H101 109.470 3.000
OHN C8 C10 H102 109.470 3.000
OHN C8 C10 C11 109.470 3.000
OHN H101 C10 H102 107.900 3.000
OHN H101 C10 C11 109.470 3.000
OHN H102 C10 C11 109.470 3.000
OHN C10 C11 O12 120.500 3.000
OHN C10 C11 C13 120.000 3.000
OHN O12 C11 C13 120.500 3.000
OHN C11 C13 H131 109.470 3.000
OHN C11 C13 H132 109.470 3.000
OHN C11 C13 C14 109.470 3.000
OHN H131 C13 H132 107.900 3.000
OHN H131 C13 C14 109.470 3.000
OHN H132 C13 C14 109.470 3.000
OHN C13 C14 H141 109.470 3.000
OHN C13 C14 H142 109.470 3.000
OHN C13 C14 C15 111.000 3.000
OHN H141 C14 H142 107.900 3.000
OHN H141 C14 C15 109.470 3.000
OHN H142 C14 C15 109.470 3.000
OHN C14 C15 H151 109.470 3.000
OHN C14 C15 H152 109.470 3.000
OHN C14 C15 C16 111.000 3.000
OHN H151 C15 H152 107.900 3.000
OHN H151 C15 C16 109.470 3.000
OHN H152 C15 C16 109.470 3.000
OHN C15 C16 H161 109.470 3.000
OHN C15 C16 H162 109.470 3.000
OHN C15 C16 C17 111.000 3.000
OHN H161 C16 H162 107.900 3.000
OHN H161 C16 C17 109.470 3.000
OHN H162 C16 C17 109.470 3.000
OHN C16 C17 H171 109.470 3.000
OHN C16 C17 H172 109.470 3.000
OHN C16 C17 C18 111.000 3.000
OHN H171 C17 H172 107.900 3.000
OHN H171 C17 C18 109.470 3.000
OHN H172 C17 C18 109.470 3.000
OHN C17 C18 H181 109.470 3.000
OHN C17 C18 H182 109.470 3.000
OHN C17 C18 C19 111.000 3.000
OHN H181 C18 H182 107.900 3.000
OHN H181 C18 C19 109.470 3.000
OHN H182 C18 C19 109.470 3.000
OHN C18 C19 H191 109.470 3.000
OHN C18 C19 H192 109.470 3.000
OHN C18 C19 C20 111.000 3.000
OHN H191 C19 H192 107.900 3.000
OHN H191 C19 C20 109.470 3.000
OHN H192 C19 C20 109.470 3.000
OHN C19 C20 H201 109.470 3.000
OHN C19 C20 H202 109.470 3.000
OHN C19 C20 C21 111.000 3.000
OHN H201 C20 H202 107.900 3.000
OHN H201 C20 C21 109.470 3.000
OHN H202 C20 C21 109.470 3.000
OHN C20 C21 H213 109.470 3.000
OHN C20 C21 H212 109.470 3.000
OHN C20 C21 H211 109.470 3.000
OHN H213 C21 H212 109.470 3.000
OHN H213 C21 H211 109.470 3.000
OHN H212 C21 H211 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
OHN var_1 O6 C2 OAP C4 180.000 20.000 1
OHN var_2 C2 OAP C4 C5 30.000 20.000 1
OHN var_3 OAP C4 C5 C1 -30.000 20.000 3
OHN var_4 O6 C2 C1 N7 30.000 20.000 3
OHN var_5 C2 C1 C5 C4 30.000 20.000 3
OHN var_6 C2 C1 N7 C8 -150.309 20.000 3
OHN CONST_1 C1 N7 C8 C10 180.000 0.000 0
OHN var_7 N7 C8 C10 C11 -149.279 20.000 3
OHN var_8 C8 C10 C11 C13 -150.655 20.000 3
OHN var_9 C10 C11 C13 C14 -179.427 20.000 3
OHN var_10 C11 C13 C14 C15 -178.038 20.000 3
OHN var_11 C13 C14 C15 C16 -176.523 20.000 3
OHN var_12 C14 C15 C16 C17 -178.710 20.000 3
OHN var_13 C15 C16 C17 C18 179.772 20.000 3
OHN var_14 C16 C17 C18 C19 -179.077 20.000 3
OHN var_15 C17 C18 C19 C20 -177.560 20.000 3
OHN var_16 C18 C19 C20 C21 -176.138 20.000 3
OHN var_17 C19 C20 C21 H211 60.229 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
OHN chir_01 C1 N7 C5 C2 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
OHN plan-1 C11 0.020
OHN plan-1 C13 0.020
OHN plan-1 O12 0.020
OHN plan-1 C10 0.020
OHN plan-2 C8 0.020
OHN plan-2 C10 0.020
OHN plan-2 O9 0.020
OHN plan-2 N7 0.020
OHN plan-2 H7 0.020
OHN plan-3 N7 0.020
OHN plan-3 C8 0.020
OHN plan-3 C1 0.020
OHN plan-3 H7 0.020
OHN plan-4 C2 0.020
OHN plan-4 C1 0.020
OHN plan-4 O6 0.020
OHN plan-4 OAP 0.020
# ------------------------------------------------------
|
