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
|
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
AFZ AFZ '2,4-BIS(4-AMIDINOPHENYL)FURAN ' non-polymer 39 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AFZ
#
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
AFZ N23 N N 0.000 0.000 0.000 0.000
AFZ H41 H H 0.000 0.925 0.254 0.070
AFZ C21 C C 0.000 -0.924 0.654 0.647
AFZ N22 N NH2 0.000 -0.579 1.724 1.445
AFZ H38 H H 0.000 0.393 2.015 1.538
AFZ H39 H H 0.000 -1.290 2.244 1.956
AFZ C20 C CR6 0.000 -2.340 0.247 0.526
AFZ C17 C CR16 0.000 -3.330 0.947 1.219
AFZ H35 H H 0.000 -3.060 1.786 1.849
AFZ C16 C CR16 0.000 -4.649 0.571 1.102
AFZ H34 H H 0.000 -5.418 1.119 1.634
AFZ C19 C CR16 0.000 -2.689 -0.837 -0.282
AFZ H37 H H 0.000 -1.922 -1.380 -0.821
AFZ C18 C CR16 0.000 -4.009 -1.215 -0.394
AFZ H36 H H 0.000 -4.280 -2.056 -1.021
AFZ C15 C CR6 0.000 -4.997 -0.516 0.299
AFZ C14 C CR5 0.000 -6.417 -0.924 0.178
AFZ C13 C CR15 0.000 -7.540 -0.063 0.076
AFZ H33 H H 0.000 -7.526 1.020 0.070
AFZ C12 C CR15 0.000 -6.897 -2.196 0.139
AFZ H32 H H 0.000 -6.301 -3.098 0.191
AFZ O11 O O2 0.000 -8.232 -2.144 0.026
AFZ C10 C CR5 0.000 -8.635 -0.859 -0.011
AFZ C9 C CR6 0.000 -10.032 -0.398 -0.131
AFZ C8 C CR16 0.000 -11.050 -1.057 0.564
AFZ H31 H H 0.000 -10.814 -1.909 1.190
AFZ C7 C CR16 0.000 -12.347 -0.626 0.452
AFZ H30 H H 0.000 -13.135 -1.138 0.990
AFZ C6 C CR16 0.000 -10.337 0.701 -0.939
AFZ H29 H H 0.000 -9.549 1.215 -1.475
AFZ C5 C CR16 0.000 -11.635 1.128 -1.054
AFZ H28 H H 0.000 -11.873 1.974 -1.686
AFZ C4 C CR6 0.000 -12.651 0.471 -0.355
AFZ C2 C C 0.000 -14.051 0.934 -0.475
AFZ N3 N N 0.000 -14.999 0.318 0.172
AFZ H27 H H 0.000 -15.913 0.609 0.102
AFZ N1 N NH2 0.000 -14.351 2.018 -1.273
AFZ H25 H H 0.000 -15.311 2.348 -1.366
AFZ H24 H H 0.000 -13.620 2.509 -1.785
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
AFZ N23 n/a C21 START
AFZ H41 N23 . .
AFZ C21 N23 C20 .
AFZ N22 C21 H39 .
AFZ H38 N22 . .
AFZ H39 N22 . .
AFZ C20 C21 C19 .
AFZ C17 C20 C16 .
AFZ H35 C17 . .
AFZ C16 C17 H34 .
AFZ H34 C16 . .
AFZ C19 C20 C18 .
AFZ H37 C19 . .
AFZ C18 C19 C15 .
AFZ H36 C18 . .
AFZ C15 C18 C14 .
AFZ C14 C15 C12 .
AFZ C13 C14 H33 .
AFZ H33 C13 . .
AFZ C12 C14 O11 .
AFZ H32 C12 . .
AFZ O11 C12 C10 .
AFZ C10 O11 C9 .
AFZ C9 C10 C6 .
AFZ C8 C9 C7 .
AFZ H31 C8 . .
AFZ C7 C8 H30 .
AFZ H30 C7 . .
AFZ C6 C9 C5 .
AFZ H29 C6 . .
AFZ C5 C6 C4 .
AFZ H28 C5 . .
AFZ C4 C5 C2 .
AFZ C2 C4 N1 .
AFZ N3 C2 H27 .
AFZ H27 N3 . .
AFZ N1 C2 H24 .
AFZ H25 N1 . .
AFZ H24 N1 . END
AFZ C4 C7 . ADD
AFZ C10 C13 . ADD
AFZ 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
AFZ N1 C2 single 1.332 0.020
AFZ H24 N1 single 1.010 0.020
AFZ H25 N1 single 1.010 0.020
AFZ N3 C2 double 1.260 0.020
AFZ C2 C4 single 1.500 0.020
AFZ H27 N3 single 0.954 0.020
AFZ C4 C7 double 1.390 0.020
AFZ C4 C5 single 1.390 0.020
AFZ C7 C8 single 1.390 0.020
AFZ H30 C7 single 1.083 0.020
AFZ C8 C9 double 1.390 0.020
AFZ H31 C8 single 1.083 0.020
AFZ C5 C6 double 1.390 0.020
AFZ H28 C5 single 1.083 0.020
AFZ C6 C9 single 1.390 0.020
AFZ H29 C6 single 1.083 0.020
AFZ C9 C10 single 1.490 0.020
AFZ C10 C13 double 1.387 0.020
AFZ C10 O11 single 1.370 0.020
AFZ C13 C14 single 1.387 0.020
AFZ H33 C13 single 1.083 0.020
AFZ O11 C12 single 1.380 0.020
AFZ C12 C14 double 1.387 0.020
AFZ H32 C12 single 1.083 0.020
AFZ C14 C15 single 1.490 0.020
AFZ C15 C16 single 1.390 0.020
AFZ C15 C18 double 1.390 0.020
AFZ C16 C17 double 1.390 0.020
AFZ H34 C16 single 1.083 0.020
AFZ C17 C20 single 1.390 0.020
AFZ H35 C17 single 1.083 0.020
AFZ C20 C21 single 1.500 0.020
AFZ C19 C20 double 1.390 0.020
AFZ N22 C21 single 1.332 0.020
AFZ C21 N23 double 1.260 0.020
AFZ H39 N22 single 1.010 0.020
AFZ H38 N22 single 1.010 0.020
AFZ H41 N23 single 0.954 0.020
AFZ C18 C19 single 1.390 0.020
AFZ H37 C19 single 1.083 0.020
AFZ H36 C18 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
AFZ H41 N23 C21 120.000 3.000
AFZ N23 C21 N22 120.000 3.000
AFZ N23 C21 C20 120.000 3.000
AFZ N22 C21 C20 120.000 3.000
AFZ C21 N22 H38 120.000 3.000
AFZ C21 N22 H39 120.000 3.000
AFZ H38 N22 H39 120.000 3.000
AFZ C21 C20 C17 120.000 3.000
AFZ C21 C20 C19 120.000 3.000
AFZ C17 C20 C19 120.000 3.000
AFZ C20 C17 H35 120.000 3.000
AFZ C20 C17 C16 120.000 3.000
AFZ H35 C17 C16 120.000 3.000
AFZ C17 C16 H34 120.000 3.000
AFZ C17 C16 C15 120.000 3.000
AFZ H34 C16 C15 120.000 3.000
AFZ C20 C19 H37 120.000 3.000
AFZ C20 C19 C18 120.000 3.000
AFZ H37 C19 C18 120.000 3.000
AFZ C19 C18 H36 120.000 3.000
AFZ C19 C18 C15 120.000 3.000
AFZ H36 C18 C15 120.000 3.000
AFZ C18 C15 C14 120.000 3.000
AFZ C18 C15 C16 120.000 3.000
AFZ C14 C15 C16 120.000 3.000
AFZ C15 C14 C13 126.000 3.000
AFZ C15 C14 C12 126.000 3.000
AFZ C13 C14 C12 108.000 3.000
AFZ C14 C13 H33 126.000 3.000
AFZ C14 C13 C10 108.000 3.000
AFZ H33 C13 C10 126.000 3.000
AFZ C14 C12 H32 126.000 3.000
AFZ C14 C12 O11 108.000 3.000
AFZ H32 C12 O11 126.000 3.000
AFZ C12 O11 C10 108.000 3.000
AFZ O11 C10 C9 126.000 3.000
AFZ O11 C10 C13 108.000 3.000
AFZ C9 C10 C13 126.000 3.000
AFZ C10 C9 C8 120.000 3.000
AFZ C10 C9 C6 120.000 3.000
AFZ C8 C9 C6 120.000 3.000
AFZ C9 C8 H31 120.000 3.000
AFZ C9 C8 C7 120.000 3.000
AFZ H31 C8 C7 120.000 3.000
AFZ C8 C7 H30 120.000 3.000
AFZ C8 C7 C4 120.000 3.000
AFZ H30 C7 C4 120.000 3.000
AFZ C9 C6 H29 120.000 3.000
AFZ C9 C6 C5 120.000 3.000
AFZ H29 C6 C5 120.000 3.000
AFZ C6 C5 H28 120.000 3.000
AFZ C6 C5 C4 120.000 3.000
AFZ H28 C5 C4 120.000 3.000
AFZ C5 C4 C2 120.000 3.000
AFZ C5 C4 C7 120.000 3.000
AFZ C2 C4 C7 120.000 3.000
AFZ C4 C2 N3 120.000 3.000
AFZ C4 C2 N1 120.000 3.000
AFZ N3 C2 N1 120.000 3.000
AFZ C2 N3 H27 120.000 3.000
AFZ C2 N1 H25 120.000 3.000
AFZ C2 N1 H24 120.000 3.000
AFZ H25 N1 H24 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
AFZ CONST_1 H41 N23 C21 C20 180.000 0.000 0
AFZ CONST_2 N23 C21 N22 H39 180.000 0.000 0
AFZ var_1 N23 C21 C20 C19 -0.052 20.000 1
AFZ CONST_3 C21 C20 C17 C16 180.000 0.000 0
AFZ CONST_4 C20 C17 C16 C15 0.000 0.000 0
AFZ CONST_5 C21 C20 C19 C18 180.000 0.000 0
AFZ CONST_6 C20 C19 C18 C15 0.000 0.000 0
AFZ CONST_7 C19 C18 C15 C14 180.000 0.000 0
AFZ CONST_8 C18 C15 C16 C17 0.000 0.000 0
AFZ var_2 C18 C15 C14 C12 40.023 20.000 1
AFZ CONST_9 C15 C14 C13 C10 180.000 0.000 0
AFZ CONST_10 C15 C14 C12 O11 180.000 0.000 0
AFZ CONST_11 C14 C12 O11 C10 0.000 0.000 0
AFZ CONST_12 C12 O11 C10 C9 180.000 0.000 0
AFZ CONST_13 O11 C10 C13 C14 0.000 0.000 0
AFZ var_3 O11 C10 C9 C6 -140.071 20.000 1
AFZ CONST_14 C10 C9 C8 C7 180.000 0.000 0
AFZ CONST_15 C9 C8 C7 C4 0.000 0.000 0
AFZ CONST_16 C10 C9 C6 C5 180.000 0.000 0
AFZ CONST_17 C9 C6 C5 C4 0.000 0.000 0
AFZ CONST_18 C6 C5 C4 C2 180.000 0.000 0
AFZ CONST_19 C5 C4 C7 C8 0.000 0.000 0
AFZ var_4 C5 C4 C2 N1 -0.272 20.000 1
AFZ CONST_20 C4 C2 N3 H27 180.000 0.000 0
AFZ CONST_21 C4 C2 N1 H24 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
AFZ plan-1 N1 0.020
AFZ plan-1 C2 0.020
AFZ plan-1 H24 0.020
AFZ plan-1 H25 0.020
AFZ plan-2 C2 0.020
AFZ plan-2 N1 0.020
AFZ plan-2 N3 0.020
AFZ plan-2 C4 0.020
AFZ plan-2 H27 0.020
AFZ plan-2 H25 0.020
AFZ plan-2 H24 0.020
AFZ plan-3 C4 0.020
AFZ plan-3 C2 0.020
AFZ plan-3 C7 0.020
AFZ plan-3 C5 0.020
AFZ plan-3 C8 0.020
AFZ plan-3 C6 0.020
AFZ plan-3 C9 0.020
AFZ plan-3 H30 0.020
AFZ plan-3 H31 0.020
AFZ plan-3 H28 0.020
AFZ plan-3 H29 0.020
AFZ plan-3 C10 0.020
AFZ plan-4 C10 0.020
AFZ plan-4 C9 0.020
AFZ plan-4 C13 0.020
AFZ plan-4 O11 0.020
AFZ plan-4 C12 0.020
AFZ plan-4 C14 0.020
AFZ plan-4 H33 0.020
AFZ plan-4 H32 0.020
AFZ plan-4 C15 0.020
AFZ plan-5 C15 0.020
AFZ plan-5 C14 0.020
AFZ plan-5 C16 0.020
AFZ plan-5 C18 0.020
AFZ plan-5 C17 0.020
AFZ plan-5 C20 0.020
AFZ plan-5 C19 0.020
AFZ plan-5 H34 0.020
AFZ plan-5 H35 0.020
AFZ plan-5 C21 0.020
AFZ plan-5 H37 0.020
AFZ plan-5 H36 0.020
AFZ plan-6 C21 0.020
AFZ plan-6 C20 0.020
AFZ plan-6 N22 0.020
AFZ plan-6 N23 0.020
AFZ plan-6 H41 0.020
AFZ plan-6 H38 0.020
AFZ plan-6 H39 0.020
AFZ plan-7 N22 0.020
AFZ plan-7 C21 0.020
AFZ plan-7 H39 0.020
AFZ plan-7 H38 0.020
# ------------------------------------------------------
|
