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
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
|
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
LP9 LP9 '3-[4-(diethylamino)phenoxy]-6-(ethox' non-polymer 53 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LP9
#
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
LP9 O11 O O 0.000 0.000 0.000 0.000
LP9 C6 C CR6 0.000 -1.184 -0.285 0.025
LP9 C7 C CR6 0.000 -2.181 0.784 0.078
LP9 C9 C C 0.000 -1.765 2.189 0.127
LP9 O25 O O2 -0.500 -0.560 2.490 -0.015
LP9 C27 C CH2 0.000 -0.127 3.925 0.034
LP9 H27 H H 0.000 -0.420 4.328 1.006
LP9 H241 H H 0.000 -0.659 4.461 -0.755
LP9 C26 C CH3 0.000 1.382 4.095 -0.158
LP9 H231 H H 0.000 1.634 5.124 -0.114
LP9 H26A H H 0.000 1.900 3.575 0.608
LP9 H26 H H 0.000 1.668 3.705 -1.101
LP9 O10 O O -0.500 -2.616 3.087 0.311
LP9 C8 C CR6 0.000 -3.537 0.442 0.106
LP9 O O OH1 0.000 -4.491 1.395 0.165
LP9 H20 H H 0.000 -4.073 2.260 0.271
LP9 C4 C CR66 0.000 -3.893 -0.978 0.068
LP9 C C CR16 0.000 -5.235 -1.380 0.093
LP9 H H H 0.000 -6.034 -0.651 0.145
LP9 N5 N NR6 0.000 -1.555 -1.575 -0.020
LP9 O12 O OH1 0.000 -0.557 -2.576 -0.095
LP9 HO12 H H 0.000 0.373 -2.322 -0.114
LP9 C3 C CR66 0.000 -2.881 -1.952 0.005
LP9 N N NRD6 0.000 -3.203 -3.239 -0.041
LP9 C2 C CR16 0.000 -4.456 -3.642 -0.019
LP9 H2 H H 0.000 -4.670 -4.703 -0.053
LP9 C1 C CR6 0.000 -5.511 -2.738 0.048
LP9 O13 O O2 0.000 -6.796 -3.180 0.071
LP9 C14 C CR6 0.000 -7.791 -2.254 0.015
LP9 C19 C CR16 0.000 -8.627 -2.071 1.107
LP9 H19 H H 0.000 -8.490 -2.667 2.000
LP9 C18 C CR16 0.000 -9.634 -1.127 1.054
LP9 H18 H H 0.000 -10.281 -0.977 1.909
LP9 C17 C CR6 0.000 -9.817 -0.369 -0.096
LP9 C16 C CR16 0.000 -8.982 -0.558 -1.190
LP9 H16 H H 0.000 -9.122 0.032 -2.087
LP9 C15 C CR16 0.000 -7.972 -1.498 -1.133
LP9 H15 H H 0.000 -7.321 -1.646 -1.986
LP9 N20 N N 0.000 -10.839 0.584 -0.152
LP9 C23 C CH2 0.000 -11.719 0.782 1.003
LP9 H23 H H 0.000 -11.816 -0.157 1.551
LP9 H211 H H 0.000 -12.704 1.105 0.658
LP9 C24 C CH3 0.000 -11.122 1.851 1.920
LP9 H221 H H 0.000 -11.026 2.764 1.390
LP9 H24A H H 0.000 -11.757 1.998 2.757
LP9 H24 H H 0.000 -10.166 1.539 2.256
LP9 C21 C CH2 0.000 -11.031 1.382 -1.364
LP9 H21 H H 0.000 -10.070 1.519 -1.865
LP9 H21A H H 0.000 -11.441 2.358 -1.096
LP9 C22 C CH3 0.000 -11.999 0.661 -2.303
LP9 H22B H H 0.000 -12.933 0.528 -1.819
LP9 H22A H H 0.000 -12.139 1.236 -3.183
LP9 H22 H H 0.000 -11.603 -0.287 -2.565
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
LP9 O11 n/a C6 START
LP9 C6 O11 N5 .
LP9 C7 C6 C8 .
LP9 C9 C7 O10 .
LP9 O25 C9 C27 .
LP9 C27 O25 C26 .
LP9 H27 C27 . .
LP9 H241 C27 . .
LP9 C26 C27 H26 .
LP9 H231 C26 . .
LP9 H26A C26 . .
LP9 H26 C26 . .
LP9 O10 C9 . .
LP9 C8 C7 C4 .
LP9 O C8 H20 .
LP9 H20 O . .
LP9 C4 C8 C .
LP9 C C4 H .
LP9 H C . .
LP9 N5 C6 C3 .
LP9 O12 N5 HO12 .
LP9 HO12 O12 . .
LP9 C3 N5 N .
LP9 N C3 C2 .
LP9 C2 N C1 .
LP9 H2 C2 . .
LP9 C1 C2 O13 .
LP9 O13 C1 C14 .
LP9 C14 O13 C19 .
LP9 C19 C14 C18 .
LP9 H19 C19 . .
LP9 C18 C19 C17 .
LP9 H18 C18 . .
LP9 C17 C18 N20 .
LP9 C16 C17 C15 .
LP9 H16 C16 . .
LP9 C15 C16 H15 .
LP9 H15 C15 . .
LP9 N20 C17 C21 .
LP9 C23 N20 C24 .
LP9 H23 C23 . .
LP9 H211 C23 . .
LP9 C24 C23 H24 .
LP9 H221 C24 . .
LP9 H24A C24 . .
LP9 H24 C24 . .
LP9 C21 N20 C22 .
LP9 H21 C21 . .
LP9 H21A C21 . .
LP9 C22 C21 H22 .
LP9 H22B C22 . .
LP9 H22A C22 . .
LP9 H22 C22 . END
LP9 C C1 . ADD
LP9 C3 C4 . ADD
LP9 C14 C15 . 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
LP9 C C4 single 1.390 0.020
LP9 H C single 1.083 0.020
LP9 N C3 single 1.350 0.020
LP9 O C8 single 1.362 0.020
LP9 H20 O single 0.967 0.020
LP9 C C1 double 1.390 0.020
LP9 C1 C2 single 1.390 0.020
LP9 C2 N double 1.337 0.020
LP9 H2 C2 single 1.083 0.020
LP9 C3 N5 single 1.410 0.020
LP9 C3 C4 double 1.490 0.020
LP9 C4 C8 single 1.490 0.020
LP9 N5 C6 single 1.410 0.020
LP9 O12 N5 single 1.434 0.020
LP9 C6 O11 double 1.250 0.020
LP9 C7 C6 single 1.487 0.020
LP9 C9 C7 single 1.500 0.020
LP9 C8 C7 double 1.487 0.020
LP9 O10 C9 deloc 1.220 0.020
LP9 HO12 O12 single 0.967 0.020
LP9 O13 C1 single 1.370 0.020
LP9 C14 O13 single 1.370 0.020
LP9 C14 C15 single 1.390 0.020
LP9 H15 C15 single 1.083 0.020
LP9 C15 C16 double 1.390 0.020
LP9 H16 C16 single 1.083 0.020
LP9 C16 C17 single 1.390 0.020
LP9 C17 C18 double 1.390 0.020
LP9 C18 C19 single 1.390 0.020
LP9 H18 C18 single 1.083 0.020
LP9 C19 C14 double 1.390 0.020
LP9 H19 C19 single 1.083 0.020
LP9 N20 C17 single 1.400 0.020
LP9 C23 N20 single 1.455 0.020
LP9 C21 N20 single 1.455 0.020
LP9 H21 C21 single 1.092 0.020
LP9 H21A C21 single 1.092 0.020
LP9 C22 C21 single 1.513 0.020
LP9 H22 C22 single 1.059 0.020
LP9 H22A C22 single 1.059 0.020
LP9 H22B C22 single 1.059 0.020
LP9 H23 C23 single 1.092 0.020
LP9 H211 C23 single 1.092 0.020
LP9 C24 C23 single 1.513 0.020
LP9 H24 C24 single 1.059 0.020
LP9 H24A C24 single 1.059 0.020
LP9 H221 C24 single 1.059 0.020
LP9 O25 C9 deloc 1.454 0.020
LP9 C26 C27 single 1.513 0.020
LP9 H26 C26 single 1.059 0.020
LP9 H26A C26 single 1.059 0.020
LP9 H231 C26 single 1.059 0.020
LP9 C27 O25 single 1.426 0.020
LP9 H27 C27 single 1.092 0.020
LP9 H241 C27 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
LP9 O11 C6 C7 120.000 3.000
LP9 O11 C6 N5 120.000 3.000
LP9 C7 C6 N5 120.000 3.000
LP9 C6 C7 C9 120.000 3.000
LP9 C6 C7 C8 120.000 3.000
LP9 C9 C7 C8 120.000 3.000
LP9 C7 C9 O25 120.000 3.000
LP9 C7 C9 O10 120.500 3.000
LP9 O25 C9 O10 119.000 3.000
LP9 C9 O25 C27 120.000 3.000
LP9 O25 C27 H27 109.470 3.000
LP9 O25 C27 H241 109.470 3.000
LP9 O25 C27 C26 109.470 3.000
LP9 H27 C27 H241 107.900 3.000
LP9 H27 C27 C26 109.470 3.000
LP9 H241 C27 C26 109.470 3.000
LP9 C27 C26 H231 109.470 3.000
LP9 C27 C26 H26A 109.470 3.000
LP9 C27 C26 H26 109.470 3.000
LP9 H231 C26 H26A 109.470 3.000
LP9 H231 C26 H26 109.470 3.000
LP9 H26A C26 H26 109.470 3.000
LP9 C7 C8 O 120.000 3.000
LP9 C7 C8 C4 120.000 3.000
LP9 O C8 C4 120.000 3.000
LP9 C8 O H20 109.470 3.000
LP9 C8 C4 C 120.000 3.000
LP9 C8 C4 C3 120.000 3.000
LP9 C C4 C3 120.000 3.000
LP9 C4 C H 120.000 3.000
LP9 C4 C C1 120.000 3.000
LP9 H C C1 120.000 3.000
LP9 C6 N5 O12 120.000 3.000
LP9 C6 N5 C3 120.000 3.000
LP9 O12 N5 C3 120.000 3.000
LP9 N5 O12 HO12 120.000 3.000
LP9 N5 C3 N 120.000 3.000
LP9 N5 C3 C4 120.000 3.000
LP9 N C3 C4 120.000 3.000
LP9 C3 N C2 120.000 3.000
LP9 N C2 H2 120.000 3.000
LP9 N C2 C1 120.000 3.000
LP9 H2 C2 C1 120.000 3.000
LP9 C2 C1 O13 120.000 3.000
LP9 C2 C1 C 120.000 3.000
LP9 O13 C1 C 120.000 3.000
LP9 C1 O13 C14 120.000 3.000
LP9 O13 C14 C19 120.000 3.000
LP9 O13 C14 C15 120.000 3.000
LP9 C19 C14 C15 120.000 3.000
LP9 C14 C19 H19 120.000 3.000
LP9 C14 C19 C18 120.000 3.000
LP9 H19 C19 C18 120.000 3.000
LP9 C19 C18 H18 120.000 3.000
LP9 C19 C18 C17 120.000 3.000
LP9 H18 C18 C17 120.000 3.000
LP9 C18 C17 C16 120.000 3.000
LP9 C18 C17 N20 120.000 3.000
LP9 C16 C17 N20 120.000 3.000
LP9 C17 C16 H16 120.000 3.000
LP9 C17 C16 C15 120.000 3.000
LP9 H16 C16 C15 120.000 3.000
LP9 C16 C15 H15 120.000 3.000
LP9 C16 C15 C14 120.000 3.000
LP9 H15 C15 C14 120.000 3.000
LP9 C17 N20 C23 120.000 3.000
LP9 C17 N20 C21 120.000 3.000
LP9 C23 N20 C21 120.000 3.000
LP9 N20 C23 H23 109.470 3.000
LP9 N20 C23 H211 109.470 3.000
LP9 N20 C23 C24 109.500 3.000
LP9 H23 C23 H211 107.900 3.000
LP9 H23 C23 C24 109.470 3.000
LP9 H211 C23 C24 109.470 3.000
LP9 C23 C24 H221 109.470 3.000
LP9 C23 C24 H24A 109.470 3.000
LP9 C23 C24 H24 109.470 3.000
LP9 H221 C24 H24A 109.470 3.000
LP9 H221 C24 H24 109.470 3.000
LP9 H24A C24 H24 109.470 3.000
LP9 N20 C21 H21 109.470 3.000
LP9 N20 C21 H21A 109.470 3.000
LP9 N20 C21 C22 109.500 3.000
LP9 H21 C21 H21A 107.900 3.000
LP9 H21 C21 C22 109.470 3.000
LP9 H21A C21 C22 109.470 3.000
LP9 C21 C22 H22B 109.470 3.000
LP9 C21 C22 H22A 109.470 3.000
LP9 C21 C22 H22 109.470 3.000
LP9 H22B C22 H22A 109.470 3.000
LP9 H22B C22 H22 109.470 3.000
LP9 H22A C22 H22 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
LP9 CONST_1 O11 C6 C7 C8 180.000 0.000 0
LP9 var_1 C6 C7 C9 O10 -172.621 20.000 1
LP9 var_2 C7 C9 O25 C27 179.996 20.000 1
LP9 var_3 C9 O25 C27 C26 179.923 20.000 1
LP9 var_4 O25 C27 C26 H26 60.024 20.000 3
LP9 CONST_2 C6 C7 C8 C4 0.000 0.000 0
LP9 var_5 C7 C8 O H20 -5.662 20.000 1
LP9 CONST_3 C7 C8 C4 C 180.000 0.000 0
LP9 CONST_4 C8 C4 C C1 180.000 0.000 0
LP9 CONST_5 C4 C C1 C2 0.000 0.000 0
LP9 CONST_6 O11 C6 N5 C3 180.000 0.000 0
LP9 var_6 C6 N5 O12 HO12 -0.019 20.000 1
LP9 CONST_7 C6 N5 C3 N 180.000 0.000 0
LP9 CONST_8 N5 C3 C4 C8 0.000 0.000 0
LP9 CONST_9 N5 C3 N C2 180.000 0.000 0
LP9 CONST_10 C3 N C2 C1 0.000 0.000 0
LP9 CONST_11 N C2 C1 O13 180.000 0.000 0
LP9 var_7 C2 C1 O13 C14 -174.219 20.000 1
LP9 var_8 C1 O13 C14 C19 -113.553 20.000 1
LP9 CONST_12 O13 C14 C15 C16 180.000 0.000 0
LP9 CONST_13 O13 C14 C19 C18 180.000 0.000 0
LP9 CONST_14 C14 C19 C18 C17 0.000 0.000 0
LP9 CONST_15 C19 C18 C17 N20 180.000 0.000 0
LP9 CONST_16 C18 C17 C16 C15 0.000 0.000 0
LP9 CONST_17 C17 C16 C15 C14 0.000 0.000 0
LP9 var_9 C18 C17 N20 C21 179.970 20.000 1
LP9 var_10 C17 N20 C23 C24 90.036 20.000 1
LP9 var_11 N20 C23 C24 H24 -60.018 20.000 3
LP9 var_12 C17 N20 C21 C22 89.927 20.000 1
LP9 var_13 N20 C21 C22 H22 -59.932 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
LP9 plan-1 C 0.020
LP9 plan-1 C1 0.020
LP9 plan-1 C4 0.020
LP9 plan-1 H 0.020
LP9 plan-1 N 0.020
LP9 plan-1 C2 0.020
LP9 plan-1 C3 0.020
LP9 plan-1 O13 0.020
LP9 plan-1 H2 0.020
LP9 plan-1 N5 0.020
LP9 plan-1 C6 0.020
LP9 plan-1 C7 0.020
LP9 plan-1 C8 0.020
LP9 plan-1 O12 0.020
LP9 plan-1 O11 0.020
LP9 plan-1 C9 0.020
LP9 plan-1 O 0.020
LP9 plan-2 C9 0.020
LP9 plan-2 C7 0.020
LP9 plan-2 O10 0.020
LP9 plan-2 O25 0.020
LP9 plan-3 C14 0.020
LP9 plan-3 O13 0.020
LP9 plan-3 C15 0.020
LP9 plan-3 C19 0.020
LP9 plan-3 C16 0.020
LP9 plan-3 C17 0.020
LP9 plan-3 C18 0.020
LP9 plan-3 H15 0.020
LP9 plan-3 H16 0.020
LP9 plan-3 N20 0.020
LP9 plan-3 H18 0.020
LP9 plan-3 H19 0.020
LP9 plan-4 N20 0.020
LP9 plan-4 C17 0.020
LP9 plan-4 C21 0.020
LP9 plan-4 C23 0.020
# ------------------------------------------------------
|
