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
|
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
DT5 DT5 '4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO' non-polymer 47 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DT5
#
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
DT5 O3 O OS 0.000 0.000 0.000 0.000
DT5 S1 S ST 0.000 -0.187 0.386 1.355
DT5 O2 O OS 0.000 0.465 -0.199 2.474
DT5 N6 N NH2 0.000 0.179 2.000 1.417
DT5 H7 H H 0.000 1.132 2.327 1.266
DT5 H6 H H 0.000 -0.544 2.693 1.608
DT5 C16 C CR6 0.000 -1.913 0.225 1.666
DT5 C17 C CR16 0.000 -2.368 0.061 2.961
DT5 H17 H H 0.000 -1.662 0.029 3.782
DT5 C18 C CR16 0.000 -3.721 -0.061 3.209
DT5 H18 H H 0.000 -4.078 -0.181 4.225
DT5 C13 C CR6 0.000 -4.624 -0.029 2.154
DT5 C14 C CR16 0.000 -4.164 0.130 0.854
DT5 H14 H H 0.000 -4.866 0.156 0.030
DT5 C15 C CR16 0.000 -2.809 0.255 0.614
DT5 H15 H H 0.000 -2.449 0.378 -0.400
DT5 N5 N NH1 0.000 -5.994 -0.158 2.402
DT5 H5 H H 0.000 -6.322 -0.379 3.331
DT5 C9 C CR6 0.000 -6.899 0.018 1.375
DT5 C8 C CR16 0.000 -7.773 -0.981 1.041
DT5 H8 H H 0.000 -7.764 -1.921 1.579
DT5 C7 C CR6 0.000 -8.678 -0.772 -0.006
DT5 N1 N NRD6 0.000 -8.688 0.378 -0.660
DT5 C10 C CR56 0.000 -7.837 1.360 -0.339
DT5 N4 N NRD5 0.000 -7.650 2.580 -0.831
DT5 C11 C CR15 0.000 -6.671 3.185 -0.168
DT5 H11 H H 0.000 -6.311 4.188 -0.363
DT5 N3 N NRD5 0.000 -6.206 2.383 0.758
DT5 N2 N NR56 0.000 -6.942 1.194 0.680
DT5 O1 O O2 0.000 -9.550 -1.750 -0.350
DT5 C1 C CH1 0.000 -10.331 -1.244 -1.435
DT5 H1 H H 0.000 -9.731 -0.531 -2.017
DT5 C6 C CH2 0.000 -11.571 -0.538 -0.884
DT5 H6C1 H H 0.000 -11.262 0.288 -0.240
DT5 H6C2 H H 0.000 -12.166 -1.247 -0.304
DT5 C5 C CH2 0.000 -12.408 0.003 -2.045
DT5 H5C1 H H 0.000 -11.812 0.713 -2.622
DT5 H5C2 H H 0.000 -13.292 0.508 -1.651
DT5 C4 C CH2 0.000 -12.838 -1.155 -2.947
DT5 H4C1 H H 0.000 -13.436 -0.768 -3.775
DT5 H4C2 H H 0.000 -13.436 -1.863 -2.368
DT5 C3 C CH2 0.000 -11.599 -1.863 -3.496
DT5 H3C1 H H 0.000 -11.004 -1.154 -4.076
DT5 H3C2 H H 0.000 -11.908 -2.689 -4.140
DT5 C2 C CH2 0.000 -10.762 -2.404 -2.336
DT5 H2C2 H H 0.000 -9.878 -2.909 -2.729
DT5 H2C1 H H 0.000 -11.358 -3.113 -1.757
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
DT5 O3 n/a S1 START
DT5 S1 O3 C16 .
DT5 O2 S1 . .
DT5 N6 S1 H6 .
DT5 H7 N6 . .
DT5 H6 N6 . .
DT5 C16 S1 C17 .
DT5 C17 C16 C18 .
DT5 H17 C17 . .
DT5 C18 C17 C13 .
DT5 H18 C18 . .
DT5 C13 C18 N5 .
DT5 C14 C13 C15 .
DT5 H14 C14 . .
DT5 C15 C14 H15 .
DT5 H15 C15 . .
DT5 N5 C13 C9 .
DT5 H5 N5 . .
DT5 C9 N5 C8 .
DT5 C8 C9 C7 .
DT5 H8 C8 . .
DT5 C7 C8 O1 .
DT5 N1 C7 C10 .
DT5 C10 N1 N4 .
DT5 N4 C10 C11 .
DT5 C11 N4 N3 .
DT5 H11 C11 . .
DT5 N3 C11 N2 .
DT5 N2 N3 . .
DT5 O1 C7 C1 .
DT5 C1 O1 C6 .
DT5 H1 C1 . .
DT5 C6 C1 C5 .
DT5 H6C1 C6 . .
DT5 H6C2 C6 . .
DT5 C5 C6 C4 .
DT5 H5C1 C5 . .
DT5 H5C2 C5 . .
DT5 C4 C5 C3 .
DT5 H4C1 C4 . .
DT5 H4C2 C4 . .
DT5 C3 C4 C2 .
DT5 H3C1 C3 . .
DT5 H3C2 C3 . .
DT5 C2 C3 H2C1 .
DT5 H2C2 C2 . .
DT5 H2C1 C2 . END
DT5 C16 C15 . ADD
DT5 C9 N2 . ADD
DT5 N2 C10 . ADD
DT5 C1 C2 . 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
DT5 N6 S1 single 1.600 0.020
DT5 H6 N6 single 1.010 0.020
DT5 H7 N6 single 1.010 0.020
DT5 O2 S1 double 1.436 0.020
DT5 S1 O3 double 1.436 0.020
DT5 C16 S1 single 1.595 0.020
DT5 C16 C15 double 1.390 0.020
DT5 C17 C16 single 1.390 0.020
DT5 C15 C14 single 1.390 0.020
DT5 H15 C15 single 1.083 0.020
DT5 C18 C17 double 1.390 0.020
DT5 H17 C17 single 1.083 0.020
DT5 C13 C18 single 1.390 0.020
DT5 H18 C18 single 1.083 0.020
DT5 C14 C13 double 1.390 0.020
DT5 H14 C14 single 1.083 0.020
DT5 N5 C13 single 1.350 0.020
DT5 C9 N5 single 1.350 0.020
DT5 H5 N5 single 1.010 0.020
DT5 C9 N2 single 1.337 0.020
DT5 C8 C9 double 1.390 0.020
DT5 N2 C10 single 1.337 0.020
DT5 N2 N3 single 1.402 0.020
DT5 C10 N1 single 1.355 0.020
DT5 N4 C10 double 1.350 0.020
DT5 N1 C7 double 1.350 0.020
DT5 C11 N4 single 1.350 0.020
DT5 N3 C11 double 1.350 0.020
DT5 H11 C11 single 1.083 0.020
DT5 C7 C8 single 1.390 0.020
DT5 H8 C8 single 1.083 0.020
DT5 O1 C7 single 1.370 0.020
DT5 C1 O1 single 1.426 0.020
DT5 C1 C2 single 1.524 0.020
DT5 C6 C1 single 1.524 0.020
DT5 H1 C1 single 1.099 0.020
DT5 C2 C3 single 1.524 0.020
DT5 H2C1 C2 single 1.092 0.020
DT5 H2C2 C2 single 1.092 0.020
DT5 C3 C4 single 1.524 0.020
DT5 H3C1 C3 single 1.092 0.020
DT5 H3C2 C3 single 1.092 0.020
DT5 C4 C5 single 1.524 0.020
DT5 H4C1 C4 single 1.092 0.020
DT5 H4C2 C4 single 1.092 0.020
DT5 C5 C6 single 1.524 0.020
DT5 H5C1 C5 single 1.092 0.020
DT5 H5C2 C5 single 1.092 0.020
DT5 H6C1 C6 single 1.092 0.020
DT5 H6C2 C6 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
DT5 O3 S1 O2 109.500 3.000
DT5 O3 S1 N6 109.500 3.000
DT5 O3 S1 C16 109.500 3.000
DT5 O2 S1 N6 109.500 3.000
DT5 O2 S1 C16 109.500 3.000
DT5 N6 S1 C16 109.500 3.000
DT5 S1 N6 H7 120.000 3.000
DT5 S1 N6 H6 120.000 3.000
DT5 H7 N6 H6 120.000 3.000
DT5 S1 C16 C17 120.000 3.000
DT5 S1 C16 C15 120.000 3.000
DT5 C17 C16 C15 120.000 3.000
DT5 C16 C17 H17 120.000 3.000
DT5 C16 C17 C18 120.000 3.000
DT5 H17 C17 C18 120.000 3.000
DT5 C17 C18 H18 120.000 3.000
DT5 C17 C18 C13 120.000 3.000
DT5 H18 C18 C13 120.000 3.000
DT5 C18 C13 C14 120.000 3.000
DT5 C18 C13 N5 120.000 3.000
DT5 C14 C13 N5 120.000 3.000
DT5 C13 C14 H14 120.000 3.000
DT5 C13 C14 C15 120.000 3.000
DT5 H14 C14 C15 120.000 3.000
DT5 C14 C15 H15 120.000 3.000
DT5 C14 C15 C16 120.000 3.000
DT5 H15 C15 C16 120.000 3.000
DT5 C13 N5 H5 120.000 3.000
DT5 C13 N5 C9 120.000 3.000
DT5 H5 N5 C9 120.000 3.000
DT5 N5 C9 C8 120.000 3.000
DT5 N5 C9 N2 120.000 3.000
DT5 C8 C9 N2 120.000 3.000
DT5 C9 C8 H8 120.000 3.000
DT5 C9 C8 C7 120.000 3.000
DT5 H8 C8 C7 120.000 3.000
DT5 C8 C7 N1 120.000 3.000
DT5 C8 C7 O1 120.000 3.000
DT5 N1 C7 O1 120.000 3.000
DT5 C7 N1 C10 120.000 3.000
DT5 N1 C10 N4 120.000 3.000
DT5 N1 C10 N2 120.000 3.000
DT5 N4 C10 N2 108.000 3.000
DT5 C10 N4 C11 108.000 3.000
DT5 N4 C11 H11 126.000 3.000
DT5 N4 C11 N3 108.000 3.000
DT5 H11 C11 N3 126.000 3.000
DT5 C11 N3 N2 108.000 3.000
DT5 N3 N2 C9 120.000 3.000
DT5 N3 N2 C10 120.000 3.000
DT5 C9 N2 C10 120.000 3.000
DT5 C7 O1 C1 120.000 3.000
DT5 O1 C1 H1 109.470 3.000
DT5 O1 C1 C6 109.470 3.000
DT5 O1 C1 C2 109.470 3.000
DT5 H1 C1 C6 108.340 3.000
DT5 H1 C1 C2 108.340 3.000
DT5 C6 C1 C2 109.470 3.000
DT5 C1 C6 H6C1 109.470 3.000
DT5 C1 C6 H6C2 109.470 3.000
DT5 C1 C6 C5 111.000 3.000
DT5 H6C1 C6 H6C2 107.900 3.000
DT5 H6C1 C6 C5 109.470 3.000
DT5 H6C2 C6 C5 109.470 3.000
DT5 C6 C5 H5C1 109.470 3.000
DT5 C6 C5 H5C2 109.470 3.000
DT5 C6 C5 C4 111.000 3.000
DT5 H5C1 C5 H5C2 107.900 3.000
DT5 H5C1 C5 C4 109.470 3.000
DT5 H5C2 C5 C4 109.470 3.000
DT5 C5 C4 H4C1 109.470 3.000
DT5 C5 C4 H4C2 109.470 3.000
DT5 C5 C4 C3 111.000 3.000
DT5 H4C1 C4 H4C2 107.900 3.000
DT5 H4C1 C4 C3 109.470 3.000
DT5 H4C2 C4 C3 109.470 3.000
DT5 C4 C3 H3C1 109.470 3.000
DT5 C4 C3 H3C2 109.470 3.000
DT5 C4 C3 C2 111.000 3.000
DT5 H3C1 C3 H3C2 107.900 3.000
DT5 H3C1 C3 C2 109.470 3.000
DT5 H3C2 C3 C2 109.470 3.000
DT5 C3 C2 H2C2 109.470 3.000
DT5 C3 C2 H2C1 109.470 3.000
DT5 C3 C2 C1 111.000 3.000
DT5 H2C2 C2 H2C1 107.900 3.000
DT5 H2C2 C2 C1 109.470 3.000
DT5 H2C1 C2 C1 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
DT5 var_1 O3 S1 N6 H6 112.575 20.000 1
DT5 var_2 O3 S1 C16 C17 157.133 20.000 1
DT5 CONST_1 S1 C16 C15 C14 180.000 0.000 0
DT5 CONST_2 S1 C16 C17 C18 180.000 0.000 0
DT5 CONST_3 C16 C17 C18 C13 0.000 0.000 0
DT5 CONST_4 C17 C18 C13 N5 180.000 0.000 0
DT5 CONST_5 C18 C13 C14 C15 0.000 0.000 0
DT5 CONST_6 C13 C14 C15 C16 0.000 0.000 0
DT5 var_3 C18 C13 N5 C9 172.992 20.000 1
DT5 var_4 C13 N5 C9 C8 122.021 20.000 1
DT5 CONST_7 N5 C9 N2 N3 0.000 0.000 0
DT5 CONST_8 N5 C9 C8 C7 180.000 0.000 0
DT5 CONST_9 C9 C8 C7 O1 180.000 0.000 0
DT5 CONST_10 C8 C7 N1 C10 0.000 0.000 0
DT5 CONST_11 C7 N1 C10 N4 180.000 0.000 0
DT5 CONST_12 N1 C10 N4 C11 180.000 0.000 0
DT5 CONST_13 C10 N4 C11 N3 0.000 0.000 0
DT5 CONST_14 N4 C11 N3 N2 0.000 0.000 0
DT5 CONST_15 C11 N3 N2 C9 180.000 0.000 0
DT5 CONST_16 N3 N2 C10 N1 180.000 0.000 0
DT5 var_5 C8 C7 O1 C1 179.971 20.000 1
DT5 var_6 C7 O1 C1 C6 -90.047 20.000 1
DT5 var_7 O1 C1 C2 C3 180.000 20.000 3
DT5 var_8 O1 C1 C6 C5 180.000 20.000 3
DT5 var_9 C1 C6 C5 C4 60.000 20.000 3
DT5 var_10 C6 C5 C4 C3 -60.000 20.000 3
DT5 var_11 C5 C4 C3 C2 60.000 20.000 3
DT5 var_12 C4 C3 C2 C1 -60.000 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
DT5 chir_01 S1 N6 O2 O3 positiv
DT5 chir_02 C1 O1 C2 C6 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
DT5 plan-1 N6 0.020
DT5 plan-1 S1 0.020
DT5 plan-1 H6 0.020
DT5 plan-1 H7 0.020
DT5 plan-2 C16 0.020
DT5 plan-2 S1 0.020
DT5 plan-2 C15 0.020
DT5 plan-2 C17 0.020
DT5 plan-2 C18 0.020
DT5 plan-2 C14 0.020
DT5 plan-2 C13 0.020
DT5 plan-2 H15 0.020
DT5 plan-2 H17 0.020
DT5 plan-2 H18 0.020
DT5 plan-2 H14 0.020
DT5 plan-2 N5 0.020
DT5 plan-2 H5 0.020
DT5 plan-3 N5 0.020
DT5 plan-3 C13 0.020
DT5 plan-3 C9 0.020
DT5 plan-3 H5 0.020
DT5 plan-4 C9 0.020
DT5 plan-4 N5 0.020
DT5 plan-4 N2 0.020
DT5 plan-4 C8 0.020
DT5 plan-4 N1 0.020
DT5 plan-4 C7 0.020
DT5 plan-4 C10 0.020
DT5 plan-4 N3 0.020
DT5 plan-4 N4 0.020
DT5 plan-4 C11 0.020
DT5 plan-4 H11 0.020
DT5 plan-4 H8 0.020
DT5 plan-4 O1 0.020
DT5 plan-4 H5 0.020
# ------------------------------------------------------
|
