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
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
|
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
DBN DBN '6-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-{' non-polymer 50 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBN
#
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
DBN H25 H H 0.000 -0.003 0.012 0.039
DBN N25 N NH1 0.000 0.063 -0.289 -0.923
DBN C29 C CH2 0.000 1.297 -0.693 -1.618
DBN H292 H H 0.000 1.762 -1.571 -1.165
DBN H291 H H 0.000 2.028 0.116 -1.674
DBN C24 C C 0.000 -0.982 -0.391 -1.806
DBN N26 N N 0.000 -0.642 -0.801 -2.984
DBN C30 C CH2 0.000 0.806 -1.044 -3.037
DBN H302 H H 0.000 1.304 -0.400 -3.765
DBN H301 H H 0.000 1.039 -2.088 -3.256
DBN C18 C CR6 0.000 -2.377 -0.061 -1.442
DBN C17 C CR16 0.000 -2.643 1.044 -0.629
DBN H17 H H 0.000 -1.828 1.656 -0.264
DBN C16 C CR16 0.000 -3.936 1.354 -0.294
DBN H16 H H 0.000 -4.143 2.214 0.330
DBN C19 C CR16 0.000 -3.426 -0.857 -1.905
DBN H19 H H 0.000 -3.219 -1.716 -2.531
DBN C20 C CR16 0.000 -4.719 -0.551 -1.567
DBN H20 H H 0.000 -5.533 -1.168 -1.927
DBN C15 C CR6 0.000 -4.987 0.558 -0.759
DBN C1 C CR5 0.000 -6.379 0.888 -0.395
DBN C5 C CR15 0.000 -6.984 2.129 -0.305
DBN H5 H H 0.000 -6.423 3.032 -0.511
DBN C4 C CR15 0.000 -8.304 2.195 0.050
DBN H4 H H 0.000 -8.810 3.150 0.121
DBN C3 C CR5 0.000 -8.980 1.015 0.317
DBN S2 S S2 0.000 -7.713 -0.214 0.048
DBN C6 C CR5 0.000 -10.380 0.825 0.717
DBN N10 N NR15 0.000 -10.974 -0.387 0.962
DBN H10 H H 0.000 -10.522 -1.321 0.899
DBN C9 C CR56 0.000 -12.289 -0.130 1.309
DBN C14 C CR16 0.000 -13.360 -0.933 1.660
DBN H14 H H 0.000 -13.245 -2.009 1.700
DBN C13 C CR6 0.000 -14.588 -0.348 1.961
DBN C21 C C 0.000 -15.738 -1.199 2.337
DBN N23 N N 0.000 -15.624 -2.236 3.100
DBN C28 C CH2 0.000 -16.936 -2.871 3.290
DBN H282 H H 0.000 -17.245 -2.870 4.337
DBN H281 H H 0.000 -16.957 -3.893 2.906
DBN N22 N NH1 0.000 -17.018 -0.952 1.910
DBN H22 H H 0.000 -17.306 -0.189 1.315
DBN C27 C CH2 0.000 -17.900 -1.991 2.467
DBN H272 H H 0.000 -18.373 -2.596 1.691
DBN H271 H H 0.000 -18.667 -1.578 3.124
DBN C12 C CR16 0.000 -14.737 1.043 1.908
DBN H12 H H 0.000 -15.695 1.490 2.143
DBN C11 C CR16 0.000 -13.686 1.839 1.563
DBN H11 H H 0.000 -13.812 2.914 1.524
DBN C8 C CR56 0.000 -12.444 1.269 1.258
DBN N7 N NRD5 0.000 -11.254 1.790 0.900
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
DBN H25 n/a N25 START
DBN N25 H25 C24 .
DBN C29 N25 H291 .
DBN H292 C29 . .
DBN H291 C29 . .
DBN C24 N25 C18 .
DBN N26 C24 C30 .
DBN C30 N26 H301 .
DBN H302 C30 . .
DBN H301 C30 . .
DBN C18 C24 C19 .
DBN C17 C18 C16 .
DBN H17 C17 . .
DBN C16 C17 H16 .
DBN H16 C16 . .
DBN C19 C18 C20 .
DBN H19 C19 . .
DBN C20 C19 C15 .
DBN H20 C20 . .
DBN C15 C20 C1 .
DBN C1 C15 C5 .
DBN C5 C1 C4 .
DBN H5 C5 . .
DBN C4 C5 C3 .
DBN H4 C4 . .
DBN C3 C4 C6 .
DBN S2 C3 . .
DBN C6 C3 N10 .
DBN N10 C6 C9 .
DBN H10 N10 . .
DBN C9 N10 C14 .
DBN C14 C9 C13 .
DBN H14 C14 . .
DBN C13 C14 C12 .
DBN C21 C13 N22 .
DBN N23 C21 C28 .
DBN C28 N23 H281 .
DBN H282 C28 . .
DBN H281 C28 . .
DBN N22 C21 C27 .
DBN H22 N22 . .
DBN C27 N22 H271 .
DBN H272 C27 . .
DBN H271 C27 . .
DBN C12 C13 C11 .
DBN H12 C12 . .
DBN C11 C12 C8 .
DBN H11 C11 . .
DBN C8 C11 N7 .
DBN N7 C8 . END
DBN C27 C28 . ADD
DBN C29 C30 . ADD
DBN C1 S2 . ADD
DBN C6 N7 . ADD
DBN C8 C9 . ADD
DBN C15 C16 . 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
DBN C27 C28 single 1.524 0.020
DBN C27 N22 single 1.450 0.020
DBN H271 C27 single 1.092 0.020
DBN H272 C27 single 1.092 0.020
DBN C28 N23 single 1.455 0.020
DBN H281 C28 single 1.092 0.020
DBN H282 C28 single 1.092 0.020
DBN C29 C30 single 1.524 0.020
DBN C29 N25 single 1.450 0.020
DBN H291 C29 single 1.092 0.020
DBN H292 C29 single 1.092 0.020
DBN C30 N26 single 1.455 0.020
DBN H301 C30 single 1.092 0.020
DBN H302 C30 single 1.092 0.020
DBN C1 S2 single 1.745 0.020
DBN C5 C1 double 1.387 0.020
DBN C1 C15 single 1.490 0.020
DBN S2 C3 single 1.745 0.020
DBN C3 C4 double 1.387 0.020
DBN C6 C3 single 1.490 0.020
DBN C4 C5 single 1.380 0.020
DBN H4 C4 single 1.083 0.020
DBN H5 C5 single 1.083 0.020
DBN C6 N7 double 1.350 0.020
DBN N10 C6 single 1.340 0.020
DBN N7 C8 single 1.350 0.020
DBN C8 C9 double 1.490 0.020
DBN C8 C11 single 1.390 0.020
DBN C9 N10 single 1.340 0.020
DBN C14 C9 single 1.390 0.020
DBN H10 N10 single 1.040 0.020
DBN C11 C12 double 1.390 0.020
DBN H11 C11 single 1.083 0.020
DBN C12 C13 single 1.390 0.020
DBN H12 C12 single 1.083 0.020
DBN C13 C14 double 1.390 0.020
DBN C21 C13 single 1.500 0.020
DBN H14 C14 single 1.083 0.020
DBN C15 C16 single 1.390 0.020
DBN C15 C20 double 1.390 0.020
DBN C16 C17 double 1.390 0.020
DBN H16 C16 single 1.083 0.020
DBN C17 C18 single 1.390 0.020
DBN H17 C17 single 1.083 0.020
DBN C19 C18 double 1.390 0.020
DBN C18 C24 single 1.500 0.020
DBN C20 C19 single 1.390 0.020
DBN H19 C19 single 1.083 0.020
DBN H20 C20 single 1.083 0.020
DBN N22 C21 single 1.330 0.020
DBN N23 C21 double 1.260 0.020
DBN H22 N22 single 1.010 0.020
DBN C24 N25 single 1.330 0.020
DBN N26 C24 double 1.260 0.020
DBN N25 H25 single 1.010 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
DBN H25 N25 C29 118.500 3.000
DBN H25 N25 C24 120.000 3.000
DBN C29 N25 C24 121.500 3.000
DBN N25 C29 H292 109.470 3.000
DBN N25 C29 H291 109.470 3.000
DBN N25 C29 C30 112.000 3.000
DBN H292 C29 H291 107.900 3.000
DBN H292 C29 C30 109.470 3.000
DBN H291 C29 C30 109.470 3.000
DBN N25 C24 N26 120.000 3.000
DBN N25 C24 C18 120.000 3.000
DBN N26 C24 C18 120.000 3.000
DBN C24 N26 C30 127.000 3.000
DBN N26 C30 H302 109.470 3.000
DBN N26 C30 H301 109.470 3.000
DBN N26 C30 C29 105.000 3.000
DBN H302 C30 H301 107.900 3.000
DBN H302 C30 C29 109.470 3.000
DBN H301 C30 C29 109.470 3.000
DBN C24 C18 C17 120.000 3.000
DBN C24 C18 C19 120.000 3.000
DBN C17 C18 C19 120.000 3.000
DBN C18 C17 H17 120.000 3.000
DBN C18 C17 C16 120.000 3.000
DBN H17 C17 C16 120.000 3.000
DBN C17 C16 H16 120.000 3.000
DBN C17 C16 C15 120.000 3.000
DBN H16 C16 C15 120.000 3.000
DBN C18 C19 H19 120.000 3.000
DBN C18 C19 C20 120.000 3.000
DBN H19 C19 C20 120.000 3.000
DBN C19 C20 H20 120.000 3.000
DBN C19 C20 C15 120.000 3.000
DBN H20 C20 C15 120.000 3.000
DBN C20 C15 C1 120.000 3.000
DBN C20 C15 C16 120.000 3.000
DBN C1 C15 C16 120.000 3.000
DBN C15 C1 C5 126.000 3.000
DBN C15 C1 S2 108.000 3.000
DBN C5 C1 S2 108.000 3.000
DBN C1 C5 H5 126.000 3.000
DBN C1 C5 C4 108.000 3.000
DBN H5 C5 C4 126.000 3.000
DBN C5 C4 H4 126.000 3.000
DBN C5 C4 C3 108.000 3.000
DBN H4 C4 C3 126.000 3.000
DBN C4 C3 S2 108.000 3.000
DBN C4 C3 C6 108.000 3.000
DBN S2 C3 C6 108.000 3.000
DBN C3 S2 C1 98.224 3.000
DBN C3 C6 N10 108.000 3.000
DBN C3 C6 N7 108.000 3.000
DBN N10 C6 N7 108.000 3.000
DBN C6 N10 H10 126.000 3.000
DBN C6 N10 C9 108.000 3.000
DBN H10 N10 C9 126.000 3.000
DBN N10 C9 C14 132.000 3.000
DBN N10 C9 C8 108.000 3.000
DBN C14 C9 C8 120.000 3.000
DBN C9 C14 H14 120.000 3.000
DBN C9 C14 C13 120.000 3.000
DBN H14 C14 C13 120.000 3.000
DBN C14 C13 C21 120.000 3.000
DBN C14 C13 C12 120.000 3.000
DBN C21 C13 C12 120.000 3.000
DBN C13 C21 N23 120.000 3.000
DBN C13 C21 N22 120.000 3.000
DBN N23 C21 N22 120.000 3.000
DBN C21 N23 C28 127.000 3.000
DBN N23 C28 H282 109.470 3.000
DBN N23 C28 H281 109.470 3.000
DBN N23 C28 C27 105.000 3.000
DBN H282 C28 H281 107.900 3.000
DBN H282 C28 C27 109.470 3.000
DBN H281 C28 C27 109.470 3.000
DBN C21 N22 H22 120.000 3.000
DBN C21 N22 C27 121.500 3.000
DBN H22 N22 C27 118.500 3.000
DBN N22 C27 H272 109.470 3.000
DBN N22 C27 H271 109.470 3.000
DBN N22 C27 C28 112.000 3.000
DBN H272 C27 H271 107.900 3.000
DBN H272 C27 C28 109.470 3.000
DBN H271 C27 C28 109.470 3.000
DBN C13 C12 H12 120.000 3.000
DBN C13 C12 C11 120.000 3.000
DBN H12 C12 C11 120.000 3.000
DBN C12 C11 H11 120.000 3.000
DBN C12 C11 C8 120.000 3.000
DBN H11 C11 C8 120.000 3.000
DBN C11 C8 N7 132.000 3.000
DBN C11 C8 C9 120.000 3.000
DBN N7 C8 C9 108.000 3.000
DBN C8 N7 C6 108.000 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
DBN var_1 H25 N25 C29 C30 180.000 20.000 3
DBN var_2 N25 C29 C30 N26 0.000 20.000 3
DBN CONST_1 H25 N25 C24 C18 0.000 0.000 0
DBN CONST_2 N25 C24 N26 C30 0.000 0.000 0
DBN var_3 C24 N26 C30 C29 0.000 20.000 1
DBN var_4 N25 C24 C18 C19 -139.983 20.000 1
DBN CONST_3 C24 C18 C17 C16 180.000 0.000 0
DBN CONST_4 C18 C17 C16 C15 0.000 0.000 0
DBN CONST_5 C24 C18 C19 C20 180.000 0.000 0
DBN CONST_6 C18 C19 C20 C15 0.000 0.000 0
DBN CONST_7 C19 C20 C15 C1 180.000 0.000 0
DBN CONST_8 C20 C15 C16 C17 0.000 0.000 0
DBN var_5 C20 C15 C1 C5 -140.334 20.000 1
DBN CONST_9 C15 C1 S2 C3 180.000 0.000 0
DBN CONST_10 C15 C1 C5 C4 180.000 0.000 0
DBN CONST_11 C1 C5 C4 C3 0.000 0.000 0
DBN CONST_12 C5 C4 C3 C6 180.000 0.000 0
DBN CONST_13 C4 C3 S2 C1 0.000 0.000 0
DBN CONST_14 C4 C3 C6 N10 180.000 0.000 0
DBN CONST_15 C3 C6 N7 C8 180.000 0.000 0
DBN CONST_16 C3 C6 N10 C9 180.000 0.000 0
DBN CONST_17 C6 N10 C9 C14 180.000 0.000 0
DBN CONST_18 N10 C9 C14 C13 180.000 0.000 0
DBN CONST_19 C9 C14 C13 C12 0.000 0.000 0
DBN var_6 C14 C13 C21 N22 -140.311 20.000 1
DBN CONST_20 C13 C21 N23 C28 180.000 0.000 0
DBN var_7 C21 N23 C28 C27 0.000 20.000 1
DBN CONST_21 C13 C21 N22 C27 180.000 0.000 0
DBN var_8 C21 N22 C27 C28 0.000 20.000 3
DBN var_9 N22 C27 C28 N23 0.000 20.000 3
DBN CONST_22 C14 C13 C12 C11 0.000 0.000 0
DBN CONST_23 C13 C12 C11 C8 0.000 0.000 0
DBN CONST_24 C12 C11 C8 N7 180.000 0.000 0
DBN CONST_25 C11 C8 C9 N10 180.000 0.000 0
DBN CONST_26 C11 C8 N7 C6 180.000 0.000 0
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
DBN plan-1 C1 0.020
DBN plan-1 S2 0.020
DBN plan-1 C5 0.020
DBN plan-1 C15 0.020
DBN plan-1 C3 0.020
DBN plan-1 C4 0.020
DBN plan-1 C6 0.020
DBN plan-1 H4 0.020
DBN plan-1 H5 0.020
DBN plan-2 C6 0.020
DBN plan-2 C3 0.020
DBN plan-2 N7 0.020
DBN plan-2 N10 0.020
DBN plan-2 C8 0.020
DBN plan-2 C9 0.020
DBN plan-2 C11 0.020
DBN plan-2 C12 0.020
DBN plan-2 C13 0.020
DBN plan-2 C14 0.020
DBN plan-2 H10 0.020
DBN plan-2 H11 0.020
DBN plan-2 H12 0.020
DBN plan-2 C21 0.020
DBN plan-2 H14 0.020
DBN plan-3 C15 0.020
DBN plan-3 C1 0.020
DBN plan-3 C16 0.020
DBN plan-3 C20 0.020
DBN plan-3 C17 0.020
DBN plan-3 C18 0.020
DBN plan-3 C19 0.020
DBN plan-3 H16 0.020
DBN plan-3 H17 0.020
DBN plan-3 C24 0.020
DBN plan-3 H19 0.020
DBN plan-3 H20 0.020
DBN plan-4 C21 0.020
DBN plan-4 C13 0.020
DBN plan-4 N22 0.020
DBN plan-4 N23 0.020
DBN plan-4 H22 0.020
DBN plan-5 N22 0.020
DBN plan-5 C27 0.020
DBN plan-5 C21 0.020
DBN plan-5 H22 0.020
DBN plan-6 N23 0.020
DBN plan-6 C28 0.020
DBN plan-6 C21 0.020
DBN plan-7 C24 0.020
DBN plan-7 C18 0.020
DBN plan-7 N25 0.020
DBN plan-7 N26 0.020
DBN plan-8 N25 0.020
DBN plan-8 C29 0.020
DBN plan-8 C24 0.020
DBN plan-8 H25 0.020
DBN plan-9 N26 0.020
DBN plan-9 C30 0.020
DBN plan-9 C24 0.020
# ------------------------------------------------------
|
