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
|
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
VG9 VG9 '6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL' non-polymer 51 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VG9
#
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
VG9 N4 N NH2 0.000 0.000 0.000 0.000
VG9 H41N H H 0.000 -0.718 0.579 -0.410
VG9 H42N H H 0.000 0.006 -0.171 0.995
VG9 C4 C CR6 0.000 0.956 -0.547 -0.784
VG9 N3 N NRD6 0.000 0.476 -1.357 -1.742
VG9 C4A C CR66 0.000 2.362 -0.428 -0.597
VG9 C8A C CR66 0.000 3.178 -1.174 -1.460
VG9 N1 N NRD6 0.000 2.637 -1.958 -2.419
VG9 C2 C CR6 0.000 1.303 -2.029 -2.563
VG9 N2 N NH2 0.000 0.792 -2.802 -3.544
VG9 H22N H H 0.000 -0.203 -2.966 -3.589
VG9 H21N H H 0.000 1.405 -3.215 -4.231
VG9 C5 C CR6 0.000 2.994 0.395 0.376
VG9 C5A C CH3 0.000 2.275 1.460 1.179
VG9 H5A3 H H 0.000 2.519 1.356 2.205
VG9 H5A2 H H 0.000 2.572 2.420 0.842
VG9 H5A1 H H 0.000 1.228 1.352 1.054
VG9 C6 C CR6 0.000 4.394 0.373 0.449
VG9 C7 C CR16 0.000 5.127 -0.407 -0.433
VG9 H7 H H 0.000 6.208 -0.401 -0.376
VG9 N8 N NRD6 0.000 4.525 -1.163 -1.351
VG9 C9 C CH2 0.000 5.101 1.227 1.496
VG9 H91C H H 0.000 4.634 1.036 2.464
VG9 H92C H H 0.000 4.965 2.277 1.228
VG9 N10 N NH1 0.000 6.523 0.926 1.574
VG9 H10 H H 0.000 6.803 0.177 2.192
VG9 C11 C CR6 0.000 7.502 1.563 0.891
VG9 C16 C CR16 0.000 7.248 2.557 -0.058
VG9 H16 H H 0.000 6.229 2.859 -0.269
VG9 C15 C CR6 0.000 8.314 3.164 -0.736
VG9 O5 O O2 0.000 8.090 4.153 -1.659
VG9 C51 C CH2 0.000 7.022 4.083 -2.613
VG9 H511 H H 0.000 6.551 5.065 -2.706
VG9 H512 H H 0.000 6.280 3.356 -2.277
VG9 C52 C CH3 0.000 7.576 3.659 -3.953
VG9 H523 H H 0.000 7.440 2.617 -4.076
VG9 H522 H H 0.000 7.066 4.176 -4.724
VG9 H521 H H 0.000 8.608 3.889 -3.996
VG9 C14 C CR16 0.000 9.628 2.765 -0.478
VG9 H14 H H 0.000 10.451 3.233 -1.004
VG9 C13 C CR16 0.000 9.879 1.761 0.461
VG9 H13 H H 0.000 10.895 1.443 0.661
VG9 C12 C CR6 0.000 8.816 1.171 1.136
VG9 O2 O O2 0.000 9.065 0.191 2.057
VG9 C21 C CH2 0.000 8.906 0.454 3.455
VG9 H211 H H 0.000 8.253 1.322 3.565
VG9 H212 H H 0.000 9.890 0.685 3.870
VG9 C22 C CH3 0.000 8.314 -0.717 4.190
VG9 H223 H H 0.000 8.928 -0.960 5.017
VG9 H222 H H 0.000 7.344 -0.464 4.530
VG9 H221 H H 0.000 8.254 -1.548 3.536
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
VG9 N4 n/a C4 START
VG9 H41N N4 . .
VG9 H42N N4 . .
VG9 C4 N4 C4A .
VG9 N3 C4 . .
VG9 C4A C4 C5 .
VG9 C8A C4A N1 .
VG9 N1 C8A C2 .
VG9 C2 N1 N2 .
VG9 N2 C2 H21N .
VG9 H22N N2 . .
VG9 H21N N2 . .
VG9 C5 C4A C6 .
VG9 C5A C5 H5A1 .
VG9 H5A3 C5A . .
VG9 H5A2 C5A . .
VG9 H5A1 C5A . .
VG9 C6 C5 C9 .
VG9 C7 C6 N8 .
VG9 H7 C7 . .
VG9 N8 C7 . .
VG9 C9 C6 N10 .
VG9 H91C C9 . .
VG9 H92C C9 . .
VG9 N10 C9 C11 .
VG9 H10 N10 . .
VG9 C11 N10 C16 .
VG9 C16 C11 C15 .
VG9 H16 C16 . .
VG9 C15 C16 C14 .
VG9 O5 C15 C51 .
VG9 C51 O5 C52 .
VG9 H511 C51 . .
VG9 H512 C51 . .
VG9 C52 C51 H521 .
VG9 H523 C52 . .
VG9 H522 C52 . .
VG9 H521 C52 . .
VG9 C14 C15 C13 .
VG9 H14 C14 . .
VG9 C13 C14 C12 .
VG9 H13 C13 . .
VG9 C12 C13 O2 .
VG9 O2 C12 C21 .
VG9 C21 O2 C22 .
VG9 H211 C21 . .
VG9 H212 C21 . .
VG9 C22 C21 H221 .
VG9 H223 C22 . .
VG9 H222 C22 . .
VG9 H221 C22 . END
VG9 C2 N3 . ADD
VG9 C8A N8 . ADD
VG9 C11 C12 . 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
VG9 N2 C2 single 1.355 0.020
VG9 C2 N3 single 1.350 0.020
VG9 C2 N1 double 1.350 0.020
VG9 N3 C4 double 1.350 0.020
VG9 C4 N4 single 1.355 0.020
VG9 C4A C4 single 1.490 0.020
VG9 N1 C8A single 1.350 0.020
VG9 C8A N8 single 1.350 0.020
VG9 C8A C4A double 1.490 0.020
VG9 N8 C7 double 1.337 0.020
VG9 C7 C6 single 1.390 0.020
VG9 C6 C5 double 1.487 0.020
VG9 C9 C6 single 1.511 0.020
VG9 C5A C5 single 1.506 0.020
VG9 C5 C4A single 1.490 0.020
VG9 N10 C9 single 1.450 0.020
VG9 C11 N10 single 1.350 0.020
VG9 C11 C12 single 1.487 0.020
VG9 C16 C11 double 1.390 0.020
VG9 O2 C12 single 1.370 0.020
VG9 C12 C13 double 1.390 0.020
VG9 C21 O2 single 1.426 0.020
VG9 C22 C21 single 1.513 0.020
VG9 C13 C14 single 1.390 0.020
VG9 C14 C15 double 1.390 0.020
VG9 C15 C16 single 1.390 0.020
VG9 O5 C15 single 1.370 0.020
VG9 C51 O5 single 1.426 0.020
VG9 C52 C51 single 1.513 0.020
VG9 H21N N2 single 1.010 0.020
VG9 H22N N2 single 1.010 0.020
VG9 H41N N4 single 1.010 0.020
VG9 H42N N4 single 1.010 0.020
VG9 H7 C7 single 1.083 0.020
VG9 H91C C9 single 1.092 0.020
VG9 H92C C9 single 1.092 0.020
VG9 H5A1 C5A single 1.059 0.020
VG9 H5A2 C5A single 1.059 0.020
VG9 H5A3 C5A single 1.059 0.020
VG9 H10 N10 single 1.010 0.020
VG9 H16 C16 single 1.083 0.020
VG9 H13 C13 single 1.083 0.020
VG9 H211 C21 single 1.092 0.020
VG9 H212 C21 single 1.092 0.020
VG9 H221 C22 single 1.059 0.020
VG9 H222 C22 single 1.059 0.020
VG9 H223 C22 single 1.059 0.020
VG9 H14 C14 single 1.083 0.020
VG9 H511 C51 single 1.092 0.020
VG9 H512 C51 single 1.092 0.020
VG9 H521 C52 single 1.059 0.020
VG9 H522 C52 single 1.059 0.020
VG9 H523 C52 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
VG9 H41N N4 H42N 120.000 3.000
VG9 H41N N4 C4 120.000 3.000
VG9 H42N N4 C4 120.000 3.000
VG9 N4 C4 N3 120.000 3.000
VG9 N4 C4 C4A 120.000 3.000
VG9 N3 C4 C4A 120.000 3.000
VG9 C4 N3 C2 120.000 3.000
VG9 C4 C4A C8A 120.000 3.000
VG9 C4 C4A C5 120.000 3.000
VG9 C8A C4A C5 120.000 3.000
VG9 C4A C8A N1 120.000 3.000
VG9 C4A C8A N8 120.000 3.000
VG9 N1 C8A N8 120.000 3.000
VG9 C8A N1 C2 120.000 3.000
VG9 N1 C2 N2 120.000 3.000
VG9 N1 C2 N3 120.000 3.000
VG9 N2 C2 N3 120.000 3.000
VG9 C2 N2 H22N 120.000 3.000
VG9 C2 N2 H21N 120.000 3.000
VG9 H22N N2 H21N 120.000 3.000
VG9 C4A C5 C5A 120.000 3.000
VG9 C4A C5 C6 120.000 3.000
VG9 C5A C5 C6 120.000 3.000
VG9 C5 C5A H5A3 109.470 3.000
VG9 C5 C5A H5A2 109.470 3.000
VG9 C5 C5A H5A1 109.470 3.000
VG9 H5A3 C5A H5A2 109.470 3.000
VG9 H5A3 C5A H5A1 109.470 3.000
VG9 H5A2 C5A H5A1 109.470 3.000
VG9 C5 C6 C7 120.000 3.000
VG9 C5 C6 C9 120.000 3.000
VG9 C7 C6 C9 120.000 3.000
VG9 C6 C7 H7 120.000 3.000
VG9 C6 C7 N8 120.000 3.000
VG9 H7 C7 N8 120.000 3.000
VG9 C7 N8 C8A 120.000 3.000
VG9 C6 C9 H91C 109.470 3.000
VG9 C6 C9 H92C 109.470 3.000
VG9 C6 C9 N10 109.500 3.000
VG9 H91C C9 H92C 107.900 3.000
VG9 H91C C9 N10 109.470 3.000
VG9 H92C C9 N10 109.470 3.000
VG9 C9 N10 H10 118.500 3.000
VG9 C9 N10 C11 120.000 3.000
VG9 H10 N10 C11 120.000 3.000
VG9 N10 C11 C16 120.000 3.000
VG9 N10 C11 C12 120.000 3.000
VG9 C16 C11 C12 120.000 3.000
VG9 C11 C16 H16 120.000 3.000
VG9 C11 C16 C15 120.000 3.000
VG9 H16 C16 C15 120.000 3.000
VG9 C16 C15 O5 120.000 3.000
VG9 C16 C15 C14 120.000 3.000
VG9 O5 C15 C14 120.000 3.000
VG9 C15 O5 C51 120.000 3.000
VG9 O5 C51 H511 109.470 3.000
VG9 O5 C51 H512 109.470 3.000
VG9 O5 C51 C52 109.470 3.000
VG9 H511 C51 H512 107.900 3.000
VG9 H511 C51 C52 109.470 3.000
VG9 H512 C51 C52 109.470 3.000
VG9 C51 C52 H523 109.470 3.000
VG9 C51 C52 H522 109.470 3.000
VG9 C51 C52 H521 109.470 3.000
VG9 H523 C52 H522 109.470 3.000
VG9 H523 C52 H521 109.470 3.000
VG9 H522 C52 H521 109.470 3.000
VG9 C15 C14 H14 120.000 3.000
VG9 C15 C14 C13 120.000 3.000
VG9 H14 C14 C13 120.000 3.000
VG9 C14 C13 H13 120.000 3.000
VG9 C14 C13 C12 120.000 3.000
VG9 H13 C13 C12 120.000 3.000
VG9 C13 C12 O2 120.000 3.000
VG9 C13 C12 C11 120.000 3.000
VG9 O2 C12 C11 120.000 3.000
VG9 C12 O2 C21 120.000 3.000
VG9 O2 C21 H211 109.470 3.000
VG9 O2 C21 H212 109.470 3.000
VG9 O2 C21 C22 109.470 3.000
VG9 H211 C21 H212 107.900 3.000
VG9 H211 C21 C22 109.470 3.000
VG9 H212 C21 C22 109.470 3.000
VG9 C21 C22 H223 109.470 3.000
VG9 C21 C22 H222 109.470 3.000
VG9 C21 C22 H221 109.470 3.000
VG9 H223 C22 H222 109.470 3.000
VG9 H223 C22 H221 109.470 3.000
VG9 H222 C22 H221 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
VG9 CONST_1 H42N N4 C4 C4A -53.713 0.000 0
VG9 CONST_2 N4 C4 N3 C2 180.000 0.000 0
VG9 CONST_3 N4 C4 C4A C5 0.000 0.000 0
VG9 CONST_4 C4 C4A C8A N1 0.000 0.000 0
VG9 CONST_5 C4A C8A N8 C7 0.000 0.000 0
VG9 CONST_6 C4A C8A N1 C2 0.000 0.000 0
VG9 CONST_7 C8A N1 C2 N2 180.000 0.000 0
VG9 CONST_8 N1 C2 N3 C4 0.000 0.000 0
VG9 CONST_9 N1 C2 N2 H21N -8.237 0.000 0
VG9 CONST_10 C4 C4A C5 C6 180.000 0.000 0
VG9 var_1 C4A C5 C5A H5A1 11.791 20.000 1
VG9 CONST_11 C4A C5 C6 C9 180.000 0.000 0
VG9 CONST_12 C5 C6 C7 N8 0.000 0.000 0
VG9 CONST_13 C6 C7 N8 C8A 0.000 0.000 0
VG9 var_2 C5 C6 C9 N10 170.866 20.000 2
VG9 var_3 C6 C9 N10 C11 92.616 20.000 3
VG9 var_4 C9 N10 C11 C16 -4.158 20.000 1
VG9 CONST_14 N10 C11 C12 C13 180.000 0.000 0
VG9 CONST_15 N10 C11 C16 C15 180.000 0.000 0
VG9 CONST_16 C11 C16 C15 C14 0.000 0.000 0
VG9 var_5 C16 C15 O5 C51 -41.816 20.000 1
VG9 var_6 C15 O5 C51 C52 -101.400 20.000 1
VG9 var_7 O5 C51 C52 H521 -22.874 20.000 3
VG9 CONST_17 C16 C15 C14 C13 0.000 0.000 0
VG9 CONST_18 C15 C14 C13 C12 0.000 0.000 0
VG9 CONST_19 C14 C13 C12 O2 180.000 0.000 0
VG9 var_8 C13 C12 O2 C21 108.013 20.000 1
VG9 var_9 C12 O2 C21 C22 141.366 20.000 1
VG9 var_10 O2 C21 C22 H221 7.513 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
VG9 plan-1 N2 0.020
VG9 plan-1 C2 0.020
VG9 plan-1 H21N 0.020
VG9 plan-1 H22N 0.020
VG9 plan-2 C2 0.020
VG9 plan-2 N2 0.020
VG9 plan-2 N3 0.020
VG9 plan-2 N1 0.020
VG9 plan-2 C4 0.020
VG9 plan-2 N4 0.020
VG9 plan-2 C4A 0.020
VG9 plan-2 C8A 0.020
VG9 plan-2 N8 0.020
VG9 plan-2 C7 0.020
VG9 plan-2 C6 0.020
VG9 plan-2 C5 0.020
VG9 plan-2 H7 0.020
VG9 plan-2 C9 0.020
VG9 plan-2 C5A 0.020
VG9 plan-2 H22N 0.020
VG9 plan-2 H21N 0.020
VG9 plan-2 H41N 0.020
VG9 plan-2 H42N 0.020
VG9 plan-3 N4 0.020
VG9 plan-3 C4 0.020
VG9 plan-3 H41N 0.020
VG9 plan-3 H42N 0.020
VG9 plan-4 N10 0.020
VG9 plan-4 C9 0.020
VG9 plan-4 C11 0.020
VG9 plan-4 H10 0.020
VG9 plan-5 C11 0.020
VG9 plan-5 N10 0.020
VG9 plan-5 C12 0.020
VG9 plan-5 C16 0.020
VG9 plan-5 C13 0.020
VG9 plan-5 C14 0.020
VG9 plan-5 C15 0.020
VG9 plan-5 O2 0.020
VG9 plan-5 H13 0.020
VG9 plan-5 H14 0.020
VG9 plan-5 O5 0.020
VG9 plan-5 H16 0.020
VG9 plan-5 H10 0.020
# ------------------------------------------------------
|
