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
Z23 Z23 'DI[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-' non-polymer 48 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_Z23
#
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
Z23 F28 F F 0.000 0.000 0.000 0.000
Z23 C13 C CR6 0.000 -1.209 0.602 0.011
Z23 C10 C CR6 0.000 -2.283 0.035 -0.665
Z23 O14 O O2 0.000 -2.111 -1.129 -1.342
Z23 C15 C CR6 0.000 -2.599 -2.119 -0.550
Z23 C20 C CR16 0.000 -3.481 -1.815 0.475
Z23 H36 H H 0.000 -3.778 -0.788 0.649
Z23 C19 C CR6 0.000 -3.984 -2.835 1.281
Z23 C21 C C 0.000 -4.931 -2.519 2.374
Z23 N38 N NH2 1.000 -5.307 -1.260 2.585
Z23 H50 H H 0.000 -4.947 -0.521 1.999
Z23 H49 H H 0.000 -5.953 -1.045 3.330
Z23 N22 N NH2 0.000 -5.406 -3.494 3.146
Z23 H46 H H 0.000 -6.052 -3.278 3.891
Z23 H39 H H 0.000 -5.121 -4.449 2.985
Z23 C18 C CR16 0.000 -3.588 -4.154 1.059
Z23 H35 H H 0.000 -3.973 -4.949 1.686
Z23 C17 C CR16 0.000 -2.704 -4.446 0.038
Z23 H34 H H 0.000 -2.398 -5.471 -0.134
Z23 C16 C CR16 0.000 -2.210 -3.434 -0.764
Z23 H33 H H 0.000 -1.517 -3.669 -1.563
Z23 N9 N NRD6 0.000 -3.471 0.619 -0.657
Z23 C12 C CR6 0.000 -1.394 1.792 0.700
Z23 C27 C CH3 0.000 -0.255 2.436 1.445
Z23 H44 H H 0.000 -0.634 2.974 2.275
Z23 H43 H H 0.000 0.413 1.688 1.786
Z23 H42 H H 0.000 0.259 3.100 0.800
Z23 C11 C CR6 0.000 -2.655 2.372 0.692
Z23 F26 F F 0.000 -2.878 3.532 1.349
Z23 C8 C CR6 0.000 -3.681 1.754 -0.011
Z23 O7 O O2 0.000 -4.916 2.317 -0.029
Z23 C4 C CR6 0.000 -5.126 2.762 -1.296
Z23 C5 C CR16 0.000 -4.096 2.724 -2.225
Z23 H31 H H 0.000 -3.125 2.337 -1.939
Z23 C6 C CR16 0.000 -4.303 3.176 -3.515
Z23 H32 H H 0.000 -3.494 3.144 -4.235
Z23 C1 C CR16 0.000 -5.537 3.669 -3.888
Z23 H29 H H 0.000 -5.696 4.021 -4.899
Z23 C3 C CR16 0.000 -6.370 3.251 -1.661
Z23 H30 H H 0.000 -7.178 3.274 -0.940
Z23 C2 C CR6 0.000 -6.579 3.712 -2.960
Z23 C23 C C 0.000 -7.903 4.242 -3.357
Z23 N25 N NH2 1.000 -8.896 4.282 -2.470
Z23 H47 H H 0.000 -8.745 3.951 -1.528
Z23 H41 H H 0.000 -9.799 4.643 -2.740
Z23 N24 N NH2 0.000 -8.101 4.678 -4.599
Z23 H48 H H 0.000 -9.005 5.039 -4.868
Z23 H40 H H 0.000 -7.348 4.647 -5.271
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
Z23 F28 n/a C13 START
Z23 C13 F28 C12 .
Z23 C10 C13 N9 .
Z23 O14 C10 C15 .
Z23 C15 O14 C20 .
Z23 C20 C15 C19 .
Z23 H36 C20 . .
Z23 C19 C20 C18 .
Z23 C21 C19 N22 .
Z23 N38 C21 H49 .
Z23 H50 N38 . .
Z23 H49 N38 . .
Z23 N22 C21 H39 .
Z23 H46 N22 . .
Z23 H39 N22 . .
Z23 C18 C19 C17 .
Z23 H35 C18 . .
Z23 C17 C18 C16 .
Z23 H34 C17 . .
Z23 C16 C17 H33 .
Z23 H33 C16 . .
Z23 N9 C10 . .
Z23 C12 C13 C11 .
Z23 C27 C12 H42 .
Z23 H44 C27 . .
Z23 H43 C27 . .
Z23 H42 C27 . .
Z23 C11 C12 C8 .
Z23 F26 C11 . .
Z23 C8 C11 O7 .
Z23 O7 C8 C4 .
Z23 C4 O7 C3 .
Z23 C5 C4 C6 .
Z23 H31 C5 . .
Z23 C6 C5 C1 .
Z23 H32 C6 . .
Z23 C1 C6 H29 .
Z23 H29 C1 . .
Z23 C3 C4 C2 .
Z23 H30 C3 . .
Z23 C2 C3 C23 .
Z23 C23 C2 N24 .
Z23 N25 C23 H41 .
Z23 H47 N25 . .
Z23 H41 N25 . .
Z23 N24 C23 H40 .
Z23 H48 N24 . .
Z23 H40 N24 . END
Z23 C1 C2 . ADD
Z23 C8 N9 . ADD
Z23 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
Z23 C1 C2 double 1.390 0.020
Z23 C1 C6 single 1.390 0.020
Z23 H29 C1 single 1.083 0.020
Z23 C2 C3 single 1.390 0.020
Z23 C23 C2 single 1.500 0.020
Z23 C3 C4 double 1.390 0.020
Z23 H30 C3 single 1.083 0.020
Z23 C5 C4 single 1.390 0.020
Z23 C4 O7 single 1.370 0.020
Z23 C6 C5 double 1.390 0.020
Z23 H31 C5 single 1.083 0.020
Z23 H32 C6 single 1.083 0.020
Z23 O7 C8 single 1.370 0.020
Z23 C8 N9 double 1.350 0.020
Z23 C8 C11 single 1.487 0.020
Z23 N9 C10 single 1.350 0.020
Z23 C10 C13 double 1.487 0.020
Z23 O14 C10 single 1.370 0.020
Z23 C11 C12 double 1.487 0.020
Z23 F26 C11 single 1.345 0.020
Z23 C12 C13 single 1.487 0.020
Z23 C27 C12 single 1.506 0.020
Z23 C13 F28 single 1.345 0.020
Z23 C15 O14 single 1.370 0.020
Z23 C15 C16 double 1.390 0.020
Z23 C20 C15 single 1.390 0.020
Z23 C16 C17 single 1.390 0.020
Z23 H33 C16 single 1.083 0.020
Z23 C17 C18 double 1.390 0.020
Z23 H34 C17 single 1.083 0.020
Z23 C18 C19 single 1.390 0.020
Z23 H35 C18 single 1.083 0.020
Z23 C19 C20 double 1.390 0.020
Z23 C21 C19 single 1.500 0.020
Z23 H36 C20 single 1.083 0.020
Z23 N22 C21 single 1.332 0.020
Z23 N38 C21 double 1.332 0.020
Z23 H39 N22 single 1.010 0.020
Z23 H46 N22 single 1.010 0.020
Z23 N24 C23 single 1.332 0.020
Z23 N25 C23 double 1.332 0.020
Z23 H40 N24 single 1.010 0.020
Z23 H48 N24 single 1.010 0.020
Z23 H41 N25 single 1.010 0.020
Z23 H47 N25 single 1.010 0.020
Z23 H42 C27 single 1.059 0.020
Z23 H43 C27 single 1.059 0.020
Z23 H44 C27 single 1.059 0.020
Z23 H49 N38 single 1.010 0.020
Z23 H50 N38 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
Z23 F28 C13 C10 120.000 3.000
Z23 F28 C13 C12 120.000 3.000
Z23 C10 C13 C12 120.000 3.000
Z23 C13 C10 O14 120.000 3.000
Z23 C13 C10 N9 120.000 3.000
Z23 O14 C10 N9 120.000 3.000
Z23 C10 O14 C15 120.000 3.000
Z23 O14 C15 C20 120.000 3.000
Z23 O14 C15 C16 120.000 3.000
Z23 C20 C15 C16 120.000 3.000
Z23 C15 C20 H36 120.000 3.000
Z23 C15 C20 C19 120.000 3.000
Z23 H36 C20 C19 120.000 3.000
Z23 C20 C19 C21 120.000 3.000
Z23 C20 C19 C18 120.000 3.000
Z23 C21 C19 C18 120.000 3.000
Z23 C19 C21 N38 120.000 3.000
Z23 C19 C21 N22 120.000 3.000
Z23 N38 C21 N22 120.000 3.000
Z23 C21 N38 H50 120.000 3.000
Z23 C21 N38 H49 120.000 3.000
Z23 H50 N38 H49 120.000 3.000
Z23 C21 N22 H46 120.000 3.000
Z23 C21 N22 H39 120.000 3.000
Z23 H46 N22 H39 120.000 3.000
Z23 C19 C18 H35 120.000 3.000
Z23 C19 C18 C17 120.000 3.000
Z23 H35 C18 C17 120.000 3.000
Z23 C18 C17 H34 120.000 3.000
Z23 C18 C17 C16 120.000 3.000
Z23 H34 C17 C16 120.000 3.000
Z23 C17 C16 H33 120.000 3.000
Z23 C17 C16 C15 120.000 3.000
Z23 H33 C16 C15 120.000 3.000
Z23 C10 N9 C8 120.000 3.000
Z23 C13 C12 C27 120.000 3.000
Z23 C13 C12 C11 120.000 3.000
Z23 C27 C12 C11 120.000 3.000
Z23 C12 C27 H44 109.470 3.000
Z23 C12 C27 H43 109.470 3.000
Z23 C12 C27 H42 109.470 3.000
Z23 H44 C27 H43 109.470 3.000
Z23 H44 C27 H42 109.470 3.000
Z23 H43 C27 H42 109.470 3.000
Z23 C12 C11 F26 120.000 3.000
Z23 C12 C11 C8 120.000 3.000
Z23 F26 C11 C8 120.000 3.000
Z23 C11 C8 O7 120.000 3.000
Z23 C11 C8 N9 120.000 3.000
Z23 O7 C8 N9 120.000 3.000
Z23 C8 O7 C4 120.000 3.000
Z23 O7 C4 C5 120.000 3.000
Z23 O7 C4 C3 120.000 3.000
Z23 C5 C4 C3 120.000 3.000
Z23 C4 C5 H31 120.000 3.000
Z23 C4 C5 C6 120.000 3.000
Z23 H31 C5 C6 120.000 3.000
Z23 C5 C6 H32 120.000 3.000
Z23 C5 C6 C1 120.000 3.000
Z23 H32 C6 C1 120.000 3.000
Z23 C6 C1 H29 120.000 3.000
Z23 C6 C1 C2 120.000 3.000
Z23 H29 C1 C2 120.000 3.000
Z23 C4 C3 H30 120.000 3.000
Z23 C4 C3 C2 120.000 3.000
Z23 H30 C3 C2 120.000 3.000
Z23 C3 C2 C23 120.000 3.000
Z23 C3 C2 C1 120.000 3.000
Z23 C23 C2 C1 120.000 3.000
Z23 C2 C23 N25 120.000 3.000
Z23 C2 C23 N24 120.000 3.000
Z23 N25 C23 N24 120.000 3.000
Z23 C23 N25 H47 120.000 3.000
Z23 C23 N25 H41 120.000 3.000
Z23 H47 N25 H41 120.000 3.000
Z23 C23 N24 H48 120.000 3.000
Z23 C23 N24 H40 120.000 3.000
Z23 H48 N24 H40 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
Z23 CONST_1 F28 C13 C10 N9 180.000 0.000 0
Z23 var_1 C13 C10 O14 C15 100.255 20.000 1
Z23 var_2 C10 O14 C15 C20 19.450 20.000 1
Z23 CONST_2 O14 C15 C16 C17 180.000 0.000 0
Z23 CONST_3 O14 C15 C20 C19 180.000 0.000 0
Z23 CONST_4 C15 C20 C19 C18 0.000 0.000 0
Z23 var_3 C20 C19 C21 N22 -179.757 20.000 1
Z23 CONST_5 C19 C21 N38 H49 180.000 0.000 0
Z23 CONST_6 C19 C21 N22 H39 0.000 0.000 0
Z23 CONST_7 C20 C19 C18 C17 0.000 0.000 0
Z23 CONST_8 C19 C18 C17 C16 0.000 0.000 0
Z23 CONST_9 C18 C17 C16 C15 0.000 0.000 0
Z23 CONST_10 C13 C10 N9 C8 0.000 0.000 0
Z23 CONST_11 F28 C13 C12 C11 180.000 0.000 0
Z23 var_4 C13 C12 C27 H42 89.962 20.000 1
Z23 CONST_12 C13 C12 C11 C8 0.000 0.000 0
Z23 CONST_13 C12 C11 C8 O7 180.000 0.000 0
Z23 CONST_14 C11 C8 N9 C10 0.000 0.000 0
Z23 var_5 C11 C8 O7 C4 110.924 20.000 1
Z23 var_6 C8 O7 C4 C3 172.598 20.000 1
Z23 CONST_15 O7 C4 C5 C6 180.000 0.000 0
Z23 CONST_16 C4 C5 C6 C1 0.000 0.000 0
Z23 CONST_17 C5 C6 C1 C2 0.000 0.000 0
Z23 CONST_18 C6 C1 C2 C3 0.000 0.000 0
Z23 CONST_19 O7 C4 C3 C2 180.000 0.000 0
Z23 CONST_20 C4 C3 C2 C23 180.000 0.000 0
Z23 var_7 C3 C2 C23 N24 -179.788 20.000 1
Z23 CONST_21 C2 C23 N25 H41 180.000 0.000 0
Z23 CONST_22 C2 C23 N24 H40 0.000 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
Z23 plan-1 C1 0.020
Z23 plan-1 C2 0.020
Z23 plan-1 C6 0.020
Z23 plan-1 H29 0.020
Z23 plan-1 C3 0.020
Z23 plan-1 C4 0.020
Z23 plan-1 C5 0.020
Z23 plan-1 C23 0.020
Z23 plan-1 H30 0.020
Z23 plan-1 O7 0.020
Z23 plan-1 H31 0.020
Z23 plan-1 H32 0.020
Z23 plan-2 C8 0.020
Z23 plan-2 O7 0.020
Z23 plan-2 N9 0.020
Z23 plan-2 C11 0.020
Z23 plan-2 C10 0.020
Z23 plan-2 C12 0.020
Z23 plan-2 C13 0.020
Z23 plan-2 O14 0.020
Z23 plan-2 F26 0.020
Z23 plan-2 C27 0.020
Z23 plan-2 F28 0.020
Z23 plan-3 C15 0.020
Z23 plan-3 O14 0.020
Z23 plan-3 C16 0.020
Z23 plan-3 C20 0.020
Z23 plan-3 C17 0.020
Z23 plan-3 C18 0.020
Z23 plan-3 C19 0.020
Z23 plan-3 H33 0.020
Z23 plan-3 H34 0.020
Z23 plan-3 H35 0.020
Z23 plan-3 C21 0.020
Z23 plan-3 H36 0.020
Z23 plan-4 C21 0.020
Z23 plan-4 C19 0.020
Z23 plan-4 N22 0.020
Z23 plan-4 N38 0.020
Z23 plan-4 H49 0.020
Z23 plan-4 H50 0.020
Z23 plan-4 H46 0.020
Z23 plan-4 H39 0.020
Z23 plan-5 N22 0.020
Z23 plan-5 C21 0.020
Z23 plan-5 H39 0.020
Z23 plan-5 H46 0.020
Z23 plan-6 C23 0.020
Z23 plan-6 C2 0.020
Z23 plan-6 N24 0.020
Z23 plan-6 N25 0.020
Z23 plan-6 H41 0.020
Z23 plan-6 H47 0.020
Z23 plan-6 H48 0.020
Z23 plan-6 H40 0.020
Z23 plan-7 N24 0.020
Z23 plan-7 C23 0.020
Z23 plan-7 H40 0.020
Z23 plan-7 H48 0.020
# ------------------------------------------------------
|
