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
|
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
D71 D71 '1-(3-nitrophenyl)-3-(pyridin-4-ylmet' non-polymer 41 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D71
#
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
D71 O50 O O 0.000 0.000 0.000 0.000
D71 C16 C CR6 0.000 -1.214 0.047 -0.067
D71 C2 C CR66 0.000 -1.904 1.298 -0.419
D71 N15 N NR6 0.000 -1.964 -1.049 0.178
D71 C24 C CH2 0.000 -1.306 -2.310 0.531
D71 H24 H H 0.000 -1.961 -2.892 1.182
D71 H24A H H 0.000 -0.371 -2.098 1.053
D71 C26 C CR6 0.000 -1.016 -3.094 -0.724
D71 C28 C CR16 0.000 -1.940 -3.999 -1.224
D71 H28 H H 0.000 -2.883 -4.157 -0.715
D71 C29 C CR16 0.000 -1.642 -4.696 -2.379
D71 H29 H H 0.000 -2.361 -5.398 -2.781
D71 N30 N NRD6 0.000 -0.491 -4.516 -2.998
D71 C31 C CR16 0.000 0.413 -3.668 -2.548
D71 H31 H H 0.000 1.348 -3.548 -3.082
D71 C32 C CR16 0.000 0.182 -2.932 -1.401
D71 H32 H H 0.000 0.928 -2.236 -1.036
D71 C14 C CR6 0.000 -3.304 -1.004 0.104
D71 O52 O O 0.000 -3.933 -2.017 0.333
D71 N13 N NR6 0.000 -3.980 0.113 -0.212
D71 C3 C CR66 0.000 -3.309 1.295 -0.483
D71 N4 N NRD6 0.000 -3.960 2.402 -0.796
D71 C5 C CR16 0.000 -3.325 3.530 -1.043
D71 H5 H H 0.000 -3.896 4.418 -1.283
D71 C6 C CR16 0.000 -1.941 3.606 -1.004
D71 H6 H H 0.000 -1.439 4.541 -1.219
D71 C1 C CR16 0.000 -1.206 2.476 -0.688
D71 H1 H H 0.000 -0.124 2.505 -0.650
D71 C22 C CR6 0.000 -5.379 0.083 -0.268
D71 C39 C CR16 0.000 -6.128 0.368 0.866
D71 H39 H H 0.000 -5.630 0.611 1.796
D71 C43 C CR16 0.000 -6.021 -0.226 -1.460
D71 H43 H H 0.000 -5.440 -0.444 -2.348
D71 C42 C CR16 0.000 -7.401 -0.255 -1.513
D71 H42 H H 0.000 -7.902 -0.501 -2.441
D71 C41 C CR16 0.000 -8.143 0.029 -0.381
D71 H41 H H 0.000 -9.225 0.006 -0.425
D71 C40 C CR6 0.000 -7.507 0.342 0.806
D71 N54 N N 1.000 -8.305 0.645 2.014
D71 O56 O O 0.000 -7.746 0.916 3.062
D71 O58 O O -1.000 -9.522 0.623 1.962
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
D71 O50 n/a C16 START
D71 C16 O50 N15 .
D71 C2 C16 . .
D71 N15 C16 C14 .
D71 C24 N15 C26 .
D71 H24 C24 . .
D71 H24A C24 . .
D71 C26 C24 C28 .
D71 C28 C26 C29 .
D71 H28 C28 . .
D71 C29 C28 N30 .
D71 H29 C29 . .
D71 N30 C29 C31 .
D71 C31 N30 C32 .
D71 H31 C31 . .
D71 C32 C31 H32 .
D71 H32 C32 . .
D71 C14 N15 N13 .
D71 O52 C14 . .
D71 N13 C14 C22 .
D71 C3 N13 N4 .
D71 N4 C3 C5 .
D71 C5 N4 C6 .
D71 H5 C5 . .
D71 C6 C5 C1 .
D71 H6 C6 . .
D71 C1 C6 H1 .
D71 H1 C1 . .
D71 C22 N13 C43 .
D71 C39 C22 H39 .
D71 H39 C39 . .
D71 C43 C22 C42 .
D71 H43 C43 . .
D71 C42 C43 C41 .
D71 H42 C42 . .
D71 C41 C42 C40 .
D71 H41 C41 . .
D71 C40 C41 N54 .
D71 N54 C40 O58 .
D71 O56 N54 . .
D71 O58 N54 . END
D71 C1 C2 . ADD
D71 C2 C3 . ADD
D71 C40 C39 . ADD
D71 C26 C32 . 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
D71 C1 C2 single 1.390 0.020
D71 H1 C1 single 1.083 0.020
D71 C2 C16 single 1.490 0.020
D71 C2 C3 double 1.490 0.020
D71 C3 N13 single 1.410 0.020
D71 C6 C5 single 1.390 0.020
D71 C5 N4 double 1.337 0.020
D71 H5 C5 single 1.083 0.020
D71 C1 C6 double 1.390 0.020
D71 H6 C6 single 1.083 0.020
D71 C14 N15 single 1.410 0.020
D71 O52 C14 double 1.250 0.020
D71 O56 N54 double 1.220 0.020
D71 O58 N54 single 1.400 0.020
D71 N54 C40 single 1.400 0.020
D71 C40 C39 single 1.390 0.020
D71 H39 C39 single 1.083 0.020
D71 C40 C41 double 1.390 0.020
D71 H41 C41 single 1.083 0.020
D71 C41 C42 single 1.390 0.020
D71 C42 C43 double 1.390 0.020
D71 H42 C42 single 1.083 0.020
D71 C43 C22 single 1.390 0.020
D71 H43 C43 single 1.083 0.020
D71 C39 C22 double 1.390 0.020
D71 C22 N13 single 1.410 0.020
D71 N13 C14 single 1.410 0.020
D71 N4 C3 single 1.350 0.020
D71 C24 N15 single 1.465 0.020
D71 N15 C16 single 1.410 0.020
D71 C16 O50 double 1.250 0.020
D71 C26 C24 single 1.511 0.020
D71 H24 C24 single 1.092 0.020
D71 H24A C24 single 1.092 0.020
D71 C26 C32 single 1.390 0.020
D71 C32 C31 double 1.390 0.020
D71 H32 C32 single 1.083 0.020
D71 H31 C31 single 1.083 0.020
D71 C31 N30 single 1.337 0.020
D71 N30 C29 double 1.337 0.020
D71 H29 C29 single 1.083 0.020
D71 C28 C26 double 1.390 0.020
D71 C29 C28 single 1.390 0.020
D71 H28 C28 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
D71 O50 C16 C2 120.000 3.000
D71 O50 C16 N15 120.000 3.000
D71 C2 C16 N15 120.000 3.000
D71 C16 C2 C1 120.000 3.000
D71 C16 C2 C3 120.000 3.000
D71 C1 C2 C3 120.000 3.000
D71 C16 N15 C24 120.000 3.000
D71 C16 N15 C14 120.000 3.000
D71 C24 N15 C14 120.000 3.000
D71 N15 C24 H24 109.470 3.000
D71 N15 C24 H24A 109.470 3.000
D71 N15 C24 C26 109.500 3.000
D71 H24 C24 H24A 107.900 3.000
D71 H24 C24 C26 109.470 3.000
D71 H24A C24 C26 109.470 3.000
D71 C24 C26 C28 120.000 3.000
D71 C24 C26 C32 120.000 3.000
D71 C28 C26 C32 120.000 3.000
D71 C26 C28 H28 120.000 3.000
D71 C26 C28 C29 120.000 3.000
D71 H28 C28 C29 120.000 3.000
D71 C28 C29 H29 120.000 3.000
D71 C28 C29 N30 120.000 3.000
D71 H29 C29 N30 120.000 3.000
D71 C29 N30 C31 120.000 3.000
D71 N30 C31 H31 120.000 3.000
D71 N30 C31 C32 120.000 3.000
D71 H31 C31 C32 120.000 3.000
D71 C31 C32 H32 120.000 3.000
D71 C31 C32 C26 120.000 3.000
D71 H32 C32 C26 120.000 3.000
D71 N15 C14 O52 120.000 3.000
D71 N15 C14 N13 120.000 3.000
D71 O52 C14 N13 120.000 3.000
D71 C14 N13 C3 120.000 3.000
D71 C14 N13 C22 120.000 3.000
D71 C3 N13 C22 120.000 3.000
D71 N13 C3 N4 120.000 3.000
D71 N13 C3 C2 120.000 3.000
D71 N4 C3 C2 120.000 3.000
D71 C3 N4 C5 120.000 3.000
D71 N4 C5 H5 120.000 3.000
D71 N4 C5 C6 120.000 3.000
D71 H5 C5 C6 120.000 3.000
D71 C5 C6 H6 120.000 3.000
D71 C5 C6 C1 120.000 3.000
D71 H6 C6 C1 120.000 3.000
D71 C6 C1 H1 120.000 3.000
D71 C6 C1 C2 120.000 3.000
D71 H1 C1 C2 120.000 3.000
D71 N13 C22 C39 120.000 3.000
D71 N13 C22 C43 120.000 3.000
D71 C39 C22 C43 120.000 3.000
D71 C22 C39 H39 120.000 3.000
D71 C22 C39 C40 120.000 3.000
D71 H39 C39 C40 120.000 3.000
D71 C22 C43 H43 120.000 3.000
D71 C22 C43 C42 120.000 3.000
D71 H43 C43 C42 120.000 3.000
D71 C43 C42 H42 120.000 3.000
D71 C43 C42 C41 120.000 3.000
D71 H42 C42 C41 120.000 3.000
D71 C42 C41 H41 120.000 3.000
D71 C42 C41 C40 120.000 3.000
D71 H41 C41 C40 120.000 3.000
D71 C41 C40 N54 120.000 3.000
D71 C41 C40 C39 120.000 3.000
D71 N54 C40 C39 120.000 3.000
D71 C40 N54 O56 120.000 3.000
D71 C40 N54 O58 120.000 3.000
D71 O56 N54 O58 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
D71 CONST_1 O50 C16 C2 C1 0.000 0.000 0
D71 CONST_2 C16 C2 C3 N13 0.000 0.000 0
D71 CONST_3 O50 C16 N15 C14 180.000 0.000 0
D71 var_1 C16 N15 C24 C26 -90.008 20.000 1
D71 var_2 N15 C24 C26 C28 -90.340 20.000 2
D71 CONST_4 C24 C26 C32 C31 180.000 0.000 0
D71 CONST_5 C24 C26 C28 C29 180.000 0.000 0
D71 CONST_6 C26 C28 C29 N30 0.000 0.000 0
D71 CONST_7 C28 C29 N30 C31 0.000 0.000 0
D71 CONST_8 C29 N30 C31 C32 0.000 0.000 0
D71 CONST_9 N30 C31 C32 C26 0.000 0.000 0
D71 CONST_10 C16 N15 C14 N13 0.000 0.000 0
D71 CONST_11 N15 C14 N13 C22 180.000 0.000 0
D71 CONST_12 C14 N13 C3 N4 180.000 0.000 0
D71 CONST_13 N13 C3 N4 C5 180.000 0.000 0
D71 CONST_14 C3 N4 C5 C6 0.000 0.000 0
D71 CONST_15 N4 C5 C6 C1 0.000 0.000 0
D71 CONST_16 C5 C6 C1 C2 0.000 0.000 0
D71 CONST_17 C6 C1 C2 C16 180.000 0.000 0
D71 CONST_18 C14 N13 C22 C43 180.000 0.000 0
D71 CONST_19 N13 C22 C39 C40 180.000 0.000 0
D71 CONST_20 N13 C22 C43 C42 180.000 0.000 0
D71 CONST_21 C22 C43 C42 C41 0.000 0.000 0
D71 CONST_22 C43 C42 C41 C40 0.000 0.000 0
D71 CONST_23 C42 C41 C40 N54 180.000 0.000 0
D71 CONST_24 C41 C40 C39 C22 0.000 0.000 0
D71 var_3 C41 C40 N54 O58 -0.243 20.000 1
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
D71 plan-1 C1 0.020
D71 plan-1 C2 0.020
D71 plan-1 C6 0.020
D71 plan-1 H1 0.020
D71 plan-1 C5 0.020
D71 plan-1 N4 0.020
D71 plan-1 C3 0.020
D71 plan-1 C16 0.020
D71 plan-1 C14 0.020
D71 plan-1 N13 0.020
D71 plan-1 N15 0.020
D71 plan-1 H5 0.020
D71 plan-1 H6 0.020
D71 plan-1 O52 0.020
D71 plan-1 C22 0.020
D71 plan-1 C24 0.020
D71 plan-1 O50 0.020
D71 plan-2 N54 0.020
D71 plan-2 O56 0.020
D71 plan-2 O58 0.020
D71 plan-2 C40 0.020
D71 plan-3 C40 0.020
D71 plan-3 N54 0.020
D71 plan-3 C39 0.020
D71 plan-3 C41 0.020
D71 plan-3 C42 0.020
D71 plan-3 C43 0.020
D71 plan-3 C22 0.020
D71 plan-3 H39 0.020
D71 plan-3 H41 0.020
D71 plan-3 H42 0.020
D71 plan-3 H43 0.020
D71 plan-3 N13 0.020
D71 plan-4 C26 0.020
D71 plan-4 C24 0.020
D71 plan-4 C32 0.020
D71 plan-4 C28 0.020
D71 plan-4 C31 0.020
D71 plan-4 N30 0.020
D71 plan-4 C29 0.020
D71 plan-4 H32 0.020
D71 plan-4 H31 0.020
D71 plan-4 H29 0.020
D71 plan-4 H28 0.020
# ------------------------------------------------------
|
