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
|
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
DRC DRC '9-AMINO-N-[2-(4-MORPHOLINYL)ETHYL]-4' non-polymer 48 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRC
#
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
DRC O15 O O 0.000 0.000 0.000 0.000
DRC C15 C C 0.000 -1.177 0.075 -0.293
DRC N16 N NH1 0.000 -1.546 0.157 -1.587
DRC H16 H H 0.000 -2.524 0.219 -1.831
DRC C17 C CH2 0.000 -0.528 0.155 -2.640
DRC H171 H H 0.000 0.049 -0.771 -2.586
DRC H172 H H 0.000 0.141 1.007 -2.499
DRC C18 C CH2 0.000 -1.206 0.256 -4.007
DRC H181 H H 0.000 -1.784 1.182 -4.057
DRC H182 H H 0.000 -1.875 -0.596 -4.144
DRC N19 N NT 0.000 -0.187 0.256 -5.063
DRC C20 C CH2 0.000 -0.900 0.355 -6.342
DRC H201 H H 0.000 -1.381 1.333 -6.414
DRC H202 H H 0.000 -1.660 -0.428 -6.394
DRC C21 C CH2 0.000 0.088 0.185 -7.496
DRC H212 H H 0.000 0.873 0.939 -7.413
DRC H211 H H 0.000 -0.438 0.311 -8.444
DRC C22 C CH2 0.000 0.447 -1.069 -5.036
DRC H221 H H 0.000 -0.323 -1.841 -5.098
DRC H222 H H 0.000 1.003 -1.186 -4.103
DRC C23 C CH2 0.000 1.403 -1.203 -6.222
DRC H232 H H 0.000 1.911 -2.168 -6.168
DRC H231 H H 0.000 2.142 -0.401 -6.182
DRC O24 O O2 0.000 0.670 -1.117 -7.443
DRC C4 C CR6 0.000 -2.200 0.076 0.764
DRC C12 C CR66 0.000 -1.814 -0.012 2.177
DRC N10 N NRD6 0.000 -0.539 -0.096 2.525
DRC C14 C CR66 0.000 -0.161 -0.177 3.802
DRC C5 C CR16 0.000 1.204 -0.264 4.138
DRC HC5 H H 0.000 1.956 -0.267 3.358
DRC C6 C CR16 0.000 1.576 -0.346 5.444
DRC HC6 H H 0.000 2.627 -0.412 5.695
DRC C7 C CR16 0.000 0.627 -0.344 6.464
DRC HC7 H H 0.000 0.950 -0.411 7.496
DRC C8 C CR16 0.000 -0.702 -0.261 6.181
DRC HC8 H H 0.000 -1.431 -0.260 6.982
DRC C13 C CR66 0.000 -1.125 -0.176 4.843
DRC C9 C CR6 0.000 -2.494 -0.089 4.521
DRC N9 N NH2 0.000 -3.457 -0.086 5.503
DRC HN92 H H 0.000 -4.439 -0.022 5.258
DRC HN91 H H 0.000 -3.194 -0.147 6.480
DRC C11 C CR66 0.000 -2.842 -0.010 3.157
DRC C1 C CR16 0.000 -4.185 0.084 2.759
DRC HC1 H H 0.000 -4.966 0.092 3.509
DRC C2 C CR16 0.000 -4.515 0.165 1.440
DRC HC2 H H 0.000 -5.560 0.233 1.162
DRC C3 C CR16 0.000 -3.549 0.162 0.444
DRC HC3 H H 0.000 -3.850 0.228 -0.594
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
DRC O15 n/a C15 START
DRC C15 O15 C4 .
DRC N16 C15 C17 .
DRC H16 N16 . .
DRC C17 N16 C18 .
DRC H171 C17 . .
DRC H172 C17 . .
DRC C18 C17 N19 .
DRC H181 C18 . .
DRC H182 C18 . .
DRC N19 C18 C22 .
DRC C20 N19 C21 .
DRC H201 C20 . .
DRC H202 C20 . .
DRC C21 C20 H211 .
DRC H212 C21 . .
DRC H211 C21 . .
DRC C22 N19 C23 .
DRC H221 C22 . .
DRC H222 C22 . .
DRC C23 C22 O24 .
DRC H232 C23 . .
DRC H231 C23 . .
DRC O24 C23 . .
DRC C4 C15 C12 .
DRC C12 C4 N10 .
DRC N10 C12 C14 .
DRC C14 N10 C5 .
DRC C5 C14 C6 .
DRC HC5 C5 . .
DRC C6 C5 C7 .
DRC HC6 C6 . .
DRC C7 C6 C8 .
DRC HC7 C7 . .
DRC C8 C7 C13 .
DRC HC8 C8 . .
DRC C13 C8 C9 .
DRC C9 C13 C11 .
DRC N9 C9 HN91 .
DRC HN92 N9 . .
DRC HN91 N9 . .
DRC C11 C9 C1 .
DRC C1 C11 C2 .
DRC HC1 C1 . .
DRC C2 C1 C3 .
DRC HC2 C2 . .
DRC C3 C2 HC3 .
DRC HC3 C3 . END
DRC O24 C21 . ADD
DRC C4 C3 . ADD
DRC C11 C12 . ADD
DRC C13 C14 . 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
DRC O24 C21 single 1.426 0.020
DRC O24 C23 single 1.426 0.020
DRC C21 C20 single 1.524 0.020
DRC C20 N19 single 1.469 0.020
DRC H201 C20 single 1.092 0.020
DRC H202 C20 single 1.092 0.020
DRC H211 C21 single 1.092 0.020
DRC H212 C21 single 1.092 0.020
DRC C23 C22 single 1.524 0.020
DRC C22 N19 single 1.469 0.020
DRC H221 C22 single 1.092 0.020
DRC H222 C22 single 1.092 0.020
DRC H231 C23 single 1.092 0.020
DRC H232 C23 single 1.092 0.020
DRC N19 C18 single 1.469 0.020
DRC C18 C17 single 1.524 0.020
DRC H181 C18 single 1.092 0.020
DRC H182 C18 single 1.092 0.020
DRC C17 N16 single 1.450 0.020
DRC H171 C17 single 1.092 0.020
DRC H172 C17 single 1.092 0.020
DRC N16 C15 single 1.330 0.020
DRC H16 N16 single 1.010 0.020
DRC C15 O15 double 1.220 0.020
DRC C4 C15 single 1.500 0.020
DRC N9 C9 single 1.355 0.020
DRC HN91 N9 single 1.010 0.020
DRC HN92 N9 single 1.010 0.020
DRC C4 C3 double 1.390 0.020
DRC C12 C4 single 1.490 0.020
DRC C3 C2 single 1.390 0.020
DRC HC3 C3 single 1.083 0.020
DRC C2 C1 double 1.390 0.020
DRC HC2 C2 single 1.083 0.020
DRC C1 C11 single 1.390 0.020
DRC HC1 C1 single 1.083 0.020
DRC C11 C12 double 1.490 0.020
DRC C11 C9 single 1.490 0.020
DRC N10 C12 single 1.350 0.020
DRC C9 C13 double 1.490 0.020
DRC C13 C14 single 1.490 0.020
DRC C13 C8 single 1.390 0.020
DRC C14 N10 double 1.350 0.020
DRC C5 C14 single 1.390 0.020
DRC C8 C7 double 1.390 0.020
DRC HC8 C8 single 1.083 0.020
DRC C7 C6 single 1.390 0.020
DRC HC7 C7 single 1.083 0.020
DRC C6 C5 double 1.390 0.020
DRC HC6 C6 single 1.083 0.020
DRC HC5 C5 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
DRC O15 C15 N16 123.000 3.000
DRC O15 C15 C4 120.500 3.000
DRC N16 C15 C4 120.000 3.000
DRC C15 N16 H16 120.000 3.000
DRC C15 N16 C17 121.500 3.000
DRC H16 N16 C17 118.500 3.000
DRC N16 C17 H171 109.470 3.000
DRC N16 C17 H172 109.470 3.000
DRC N16 C17 C18 112.000 3.000
DRC H171 C17 H172 107.900 3.000
DRC H171 C17 C18 109.470 3.000
DRC H172 C17 C18 109.470 3.000
DRC C17 C18 H181 109.470 3.000
DRC C17 C18 H182 109.470 3.000
DRC C17 C18 N19 109.470 3.000
DRC H181 C18 H182 107.900 3.000
DRC H181 C18 N19 109.470 3.000
DRC H182 C18 N19 109.470 3.000
DRC C18 N19 C20 109.470 3.000
DRC C18 N19 C22 109.470 3.000
DRC C20 N19 C22 109.470 3.000
DRC N19 C20 H201 109.470 3.000
DRC N19 C20 H202 109.470 3.000
DRC N19 C20 C21 109.470 3.000
DRC H201 C20 H202 107.900 3.000
DRC H201 C20 C21 109.470 3.000
DRC H202 C20 C21 109.470 3.000
DRC C20 C21 H212 109.470 3.000
DRC C20 C21 H211 109.470 3.000
DRC C20 C21 O24 109.470 3.000
DRC H212 C21 H211 107.900 3.000
DRC H212 C21 O24 109.470 3.000
DRC H211 C21 O24 109.470 3.000
DRC N19 C22 H221 109.470 3.000
DRC N19 C22 H222 109.470 3.000
DRC N19 C22 C23 109.470 3.000
DRC H221 C22 H222 107.900 3.000
DRC H221 C22 C23 109.470 3.000
DRC H222 C22 C23 109.470 3.000
DRC C22 C23 H232 109.470 3.000
DRC C22 C23 H231 109.470 3.000
DRC C22 C23 O24 109.470 3.000
DRC H232 C23 H231 107.900 3.000
DRC H232 C23 O24 109.470 3.000
DRC H231 C23 O24 109.470 3.000
DRC C23 O24 C21 111.800 3.000
DRC C15 C4 C12 120.000 3.000
DRC C15 C4 C3 120.000 3.000
DRC C12 C4 C3 120.000 3.000
DRC C4 C12 N10 120.000 3.000
DRC C4 C12 C11 120.000 3.000
DRC N10 C12 C11 120.000 3.000
DRC C12 N10 C14 120.000 3.000
DRC N10 C14 C5 120.000 3.000
DRC N10 C14 C13 120.000 3.000
DRC C5 C14 C13 120.000 3.000
DRC C14 C5 HC5 120.000 3.000
DRC C14 C5 C6 120.000 3.000
DRC HC5 C5 C6 120.000 3.000
DRC C5 C6 HC6 120.000 3.000
DRC C5 C6 C7 120.000 3.000
DRC HC6 C6 C7 120.000 3.000
DRC C6 C7 HC7 120.000 3.000
DRC C6 C7 C8 120.000 3.000
DRC HC7 C7 C8 120.000 3.000
DRC C7 C8 HC8 120.000 3.000
DRC C7 C8 C13 120.000 3.000
DRC HC8 C8 C13 120.000 3.000
DRC C8 C13 C9 120.000 3.000
DRC C8 C13 C14 120.000 3.000
DRC C9 C13 C14 120.000 3.000
DRC C13 C9 N9 120.000 3.000
DRC C13 C9 C11 120.000 3.000
DRC N9 C9 C11 120.000 3.000
DRC C9 N9 HN92 120.000 3.000
DRC C9 N9 HN91 120.000 3.000
DRC HN92 N9 HN91 120.000 3.000
DRC C9 C11 C1 120.000 3.000
DRC C9 C11 C12 120.000 3.000
DRC C1 C11 C12 120.000 3.000
DRC C11 C1 HC1 120.000 3.000
DRC C11 C1 C2 120.000 3.000
DRC HC1 C1 C2 120.000 3.000
DRC C1 C2 HC2 120.000 3.000
DRC C1 C2 C3 120.000 3.000
DRC HC2 C2 C3 120.000 3.000
DRC C2 C3 HC3 120.000 3.000
DRC C2 C3 C4 120.000 3.000
DRC HC3 C3 C4 120.000 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
DRC CONST_1 O15 C15 N16 C17 0.000 0.000 0
DRC var_1 C15 N16 C17 C18 179.990 20.000 3
DRC var_2 N16 C17 C18 N19 179.972 20.000 3
DRC var_3 C17 C18 N19 C22 66.244 20.000 1
DRC var_4 C18 N19 C20 C21 180.000 20.000 1
DRC var_5 N19 C20 C21 O24 60.000 20.000 3
DRC var_6 C18 N19 C22 C23 180.000 20.000 1
DRC var_7 N19 C22 C23 O24 -60.000 20.000 3
DRC var_8 C22 C23 O24 C21 60.000 20.000 1
DRC var_9 C23 O24 C21 C20 -60.000 20.000 1
DRC var_10 O15 C15 C4 C12 0.010 20.000 1
DRC CONST_2 C15 C4 C3 C2 180.000 0.000 0
DRC CONST_3 C15 C4 C12 N10 0.000 0.000 0
DRC CONST_4 C4 C12 N10 C14 180.000 0.000 0
DRC CONST_5 C12 N10 C14 C5 180.000 0.000 0
DRC CONST_6 N10 C14 C5 C6 180.000 0.000 0
DRC CONST_7 C14 C5 C6 C7 0.000 0.000 0
DRC CONST_8 C5 C6 C7 C8 0.000 0.000 0
DRC CONST_9 C6 C7 C8 C13 0.000 0.000 0
DRC CONST_10 C7 C8 C13 C9 180.000 0.000 0
DRC CONST_11 C8 C13 C14 N10 180.000 0.000 0
DRC CONST_12 C8 C13 C9 C11 180.000 0.000 0
DRC CONST_13 C13 C9 N9 HN91 -0.015 0.000 0
DRC CONST_14 C13 C9 C11 C1 180.000 0.000 0
DRC CONST_15 C9 C11 C12 C4 180.000 0.000 0
DRC CONST_16 C9 C11 C1 C2 180.000 0.000 0
DRC CONST_17 C11 C1 C2 C3 0.000 0.000 0
DRC CONST_18 C1 C2 C3 C4 0.000 0.000 0
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
DRC chir_01 N19 C20 C22 C18 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
DRC plan-1 N16 0.020
DRC plan-1 C17 0.020
DRC plan-1 C15 0.020
DRC plan-1 H16 0.020
DRC plan-2 C15 0.020
DRC plan-2 N16 0.020
DRC plan-2 O15 0.020
DRC plan-2 C4 0.020
DRC plan-2 H16 0.020
DRC plan-3 N9 0.020
DRC plan-3 C9 0.020
DRC plan-3 HN91 0.020
DRC plan-3 HN92 0.020
DRC plan-4 C4 0.020
DRC plan-4 C15 0.020
DRC plan-4 C3 0.020
DRC plan-4 C12 0.020
DRC plan-4 C2 0.020
DRC plan-4 C1 0.020
DRC plan-4 HC3 0.020
DRC plan-4 HC2 0.020
DRC plan-4 C11 0.020
DRC plan-4 HC1 0.020
DRC plan-4 C9 0.020
DRC plan-4 N10 0.020
DRC plan-4 N9 0.020
DRC plan-4 C13 0.020
DRC plan-4 C14 0.020
DRC plan-4 C8 0.020
DRC plan-4 C7 0.020
DRC plan-4 C6 0.020
DRC plan-4 C5 0.020
DRC plan-4 HC8 0.020
DRC plan-4 HC7 0.020
DRC plan-4 HC6 0.020
DRC plan-4 HC5 0.020
DRC plan-4 HN92 0.020
DRC plan-4 HN91 0.020
# ------------------------------------------------------
|
