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
|
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
DFZ DFZ '3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-' non-polymer 43 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFZ
#
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
DFZ O24 O OH1 0.000 0.000 0.000 0.000
DFZ H24 H H 0.000 0.759 -0.162 -0.576
DFZ C23 C CH2 0.000 -0.223 -1.144 0.825
DFZ H231 H H 0.000 0.664 -1.333 1.433
DFZ H232 H H 0.000 -0.422 -2.014 0.194
DFZ C8 C CH2 0.000 -1.424 -0.889 1.737
DFZ H8C1 H H 0.000 -1.224 -0.020 2.368
DFZ H8C2 H H 0.000 -1.593 -1.764 2.369
DFZ N9 N NH1 0.000 -2.612 -0.638 0.920
DFZ H9 H H 0.000 -2.545 -0.653 -0.088
DFZ C4 C CR6 0.000 -3.828 -0.380 1.528
DFZ N3 N NRD6 0.000 -3.935 -0.358 2.854
DFZ C2 C CR16 0.000 -5.094 -0.112 3.438
DFZ H2 H H 0.000 -5.138 -0.102 4.520
DFZ C5 C CR56 0.000 -4.977 -0.131 0.762
DFZ C6 C CR56 0.000 -6.191 0.121 1.426
DFZ N90 N NR15 0.000 -7.154 0.325 0.477
DFZ H90 H H 0.000 -8.152 0.537 0.678
DFZ N1 N NRD6 0.000 -6.196 0.122 2.759
DFZ C1 C CR5 0.000 -5.268 -0.075 -0.673
DFZ C18 C CR6 0.000 -4.309 -0.278 -1.782
DFZ C17 C CR16 0.000 -4.082 0.741 -2.706
DFZ H17 H H 0.000 -4.608 1.683 -2.615
DFZ C22 C CR16 0.000 -3.187 0.546 -3.738
DFZ H22 H H 0.000 -3.010 1.338 -4.456
DFZ C21 C CR16 0.000 -2.516 -0.657 -3.857
DFZ H21 H H 0.000 -1.814 -0.805 -4.669
DFZ C20 C CR16 0.000 -2.737 -1.672 -2.943
DFZ H20 H H 0.000 -2.212 -2.614 -3.044
DFZ C19 C CR16 0.000 -3.626 -1.487 -1.905
DFZ H19 H H 0.000 -3.792 -2.280 -1.186
DFZ C10 C CR5 0.000 -6.613 0.209 -0.784
DFZ C11 C CR6 0.000 -7.354 0.366 -2.051
DFZ C16 C CR16 0.000 -7.410 -0.688 -2.965
DFZ H16 H H 0.000 -6.906 -1.621 -2.749
DFZ C15 C CR16 0.000 -8.109 -0.537 -4.145
DFZ H15 H H 0.000 -8.161 -1.357 -4.851
DFZ C14 C CR16 0.000 -8.744 0.660 -4.428
DFZ H14 H H 0.000 -9.289 0.775 -5.357
DFZ C13 C CR16 0.000 -8.687 1.710 -3.530
DFZ H13 H H 0.000 -9.185 2.644 -3.758
DFZ C12 C CR16 0.000 -7.997 1.570 -2.344
DFZ H12 H H 0.000 -7.955 2.393 -1.641
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
DFZ O24 n/a C23 START
DFZ H24 O24 . .
DFZ C23 O24 C8 .
DFZ H231 C23 . .
DFZ H232 C23 . .
DFZ C8 C23 N9 .
DFZ H8C1 C8 . .
DFZ H8C2 C8 . .
DFZ N9 C8 C4 .
DFZ H9 N9 . .
DFZ C4 N9 C5 .
DFZ N3 C4 C2 .
DFZ C2 N3 H2 .
DFZ H2 C2 . .
DFZ C5 C4 C1 .
DFZ C6 C5 N1 .
DFZ N90 C6 H90 .
DFZ H90 N90 . .
DFZ N1 C6 . .
DFZ C1 C5 C10 .
DFZ C18 C1 C19 .
DFZ C17 C18 C22 .
DFZ H17 C17 . .
DFZ C22 C17 C21 .
DFZ H22 C22 . .
DFZ C21 C22 C20 .
DFZ H21 C21 . .
DFZ C20 C21 H20 .
DFZ H20 C20 . .
DFZ C19 C18 H19 .
DFZ H19 C19 . .
DFZ C10 C1 C11 .
DFZ C11 C10 C16 .
DFZ C16 C11 C15 .
DFZ H16 C16 . .
DFZ C15 C16 C14 .
DFZ H15 C15 . .
DFZ C14 C15 C13 .
DFZ H14 C14 . .
DFZ C13 C14 C12 .
DFZ H13 C13 . .
DFZ C12 C13 H12 .
DFZ H12 C12 . END
DFZ C2 N1 . ADD
DFZ C10 N90 . ADD
DFZ C11 C12 . ADD
DFZ C19 C20 . 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
DFZ C2 N1 double 1.337 0.020
DFZ C2 N3 single 1.337 0.020
DFZ H2 C2 single 1.083 0.020
DFZ C11 C10 single 1.490 0.020
DFZ C10 N90 single 1.340 0.020
DFZ C10 C1 double 1.490 0.020
DFZ C11 C12 double 1.390 0.020
DFZ C16 C11 single 1.390 0.020
DFZ C12 C13 single 1.390 0.020
DFZ H12 C12 single 1.083 0.020
DFZ C13 C14 double 1.390 0.020
DFZ H13 C13 single 1.083 0.020
DFZ C14 C15 single 1.390 0.020
DFZ H14 C14 single 1.083 0.020
DFZ C15 C16 double 1.390 0.020
DFZ H15 C15 single 1.083 0.020
DFZ H16 C16 single 1.083 0.020
DFZ C19 C20 double 1.390 0.020
DFZ C19 C18 single 1.390 0.020
DFZ H19 C19 single 1.083 0.020
DFZ C20 C21 single 1.390 0.020
DFZ H20 C20 single 1.083 0.020
DFZ C21 C22 double 1.390 0.020
DFZ H21 C21 single 1.083 0.020
DFZ C22 C17 single 1.390 0.020
DFZ H22 C22 single 1.083 0.020
DFZ N1 C6 single 1.355 0.020
DFZ C6 C5 double 1.490 0.020
DFZ N90 C6 single 1.340 0.020
DFZ C5 C4 single 1.490 0.020
DFZ C1 C5 single 1.490 0.020
DFZ C4 N9 single 1.350 0.020
DFZ N9 C8 single 1.450 0.020
DFZ H9 N9 single 1.010 0.020
DFZ N3 C4 double 1.350 0.020
DFZ H90 N90 single 1.040 0.020
DFZ C17 C18 double 1.390 0.020
DFZ H17 C17 single 1.083 0.020
DFZ C18 C1 single 1.490 0.020
DFZ C8 C23 single 1.524 0.020
DFZ C23 O24 single 1.432 0.020
DFZ H231 C23 single 1.092 0.020
DFZ H232 C23 single 1.092 0.020
DFZ H8C1 C8 single 1.092 0.020
DFZ H8C2 C8 single 1.092 0.020
DFZ H24 O24 single 0.967 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
DFZ H24 O24 C23 109.470 3.000
DFZ O24 C23 H231 109.470 3.000
DFZ O24 C23 H232 109.470 3.000
DFZ O24 C23 C8 109.470 3.000
DFZ H231 C23 H232 107.900 3.000
DFZ H231 C23 C8 109.470 3.000
DFZ H232 C23 C8 109.470 3.000
DFZ C23 C8 H8C1 109.470 3.000
DFZ C23 C8 H8C2 109.470 3.000
DFZ C23 C8 N9 112.000 3.000
DFZ H8C1 C8 H8C2 107.900 3.000
DFZ H8C1 C8 N9 109.470 3.000
DFZ H8C2 C8 N9 109.470 3.000
DFZ C8 N9 H9 118.500 3.000
DFZ C8 N9 C4 120.000 3.000
DFZ H9 N9 C4 120.000 3.000
DFZ N9 C4 N3 120.000 3.000
DFZ N9 C4 C5 120.000 3.000
DFZ N3 C4 C5 120.000 3.000
DFZ C4 N3 C2 120.000 3.000
DFZ N3 C2 H2 120.000 3.000
DFZ N3 C2 N1 120.000 3.000
DFZ H2 C2 N1 120.000 3.000
DFZ C4 C5 C6 120.000 3.000
DFZ C4 C5 C1 132.000 3.000
DFZ C6 C5 C1 108.000 3.000
DFZ C5 C6 N90 108.000 3.000
DFZ C5 C6 N1 120.000 3.000
DFZ N90 C6 N1 132.000 3.000
DFZ C6 N90 H90 126.000 3.000
DFZ C6 N90 C10 108.000 3.000
DFZ H90 N90 C10 126.000 3.000
DFZ C6 N1 C2 120.000 3.000
DFZ C5 C1 C18 126.000 3.000
DFZ C5 C1 C10 108.000 3.000
DFZ C18 C1 C10 126.000 3.000
DFZ C1 C18 C17 120.000 3.000
DFZ C1 C18 C19 120.000 3.000
DFZ C17 C18 C19 120.000 3.000
DFZ C18 C17 H17 120.000 3.000
DFZ C18 C17 C22 120.000 3.000
DFZ H17 C17 C22 120.000 3.000
DFZ C17 C22 H22 120.000 3.000
DFZ C17 C22 C21 120.000 3.000
DFZ H22 C22 C21 120.000 3.000
DFZ C22 C21 H21 120.000 3.000
DFZ C22 C21 C20 120.000 3.000
DFZ H21 C21 C20 120.000 3.000
DFZ C21 C20 H20 120.000 3.000
DFZ C21 C20 C19 120.000 3.000
DFZ H20 C20 C19 120.000 3.000
DFZ C18 C19 H19 120.000 3.000
DFZ C18 C19 C20 120.000 3.000
DFZ H19 C19 C20 120.000 3.000
DFZ C1 C10 C11 126.000 3.000
DFZ C1 C10 N90 108.000 3.000
DFZ C11 C10 N90 108.000 3.000
DFZ C10 C11 C16 120.000 3.000
DFZ C10 C11 C12 120.000 3.000
DFZ C16 C11 C12 120.000 3.000
DFZ C11 C16 H16 120.000 3.000
DFZ C11 C16 C15 120.000 3.000
DFZ H16 C16 C15 120.000 3.000
DFZ C16 C15 H15 120.000 3.000
DFZ C16 C15 C14 120.000 3.000
DFZ H15 C15 C14 120.000 3.000
DFZ C15 C14 H14 120.000 3.000
DFZ C15 C14 C13 120.000 3.000
DFZ H14 C14 C13 120.000 3.000
DFZ C14 C13 H13 120.000 3.000
DFZ C14 C13 C12 120.000 3.000
DFZ H13 C13 C12 120.000 3.000
DFZ C13 C12 H12 120.000 3.000
DFZ C13 C12 C11 120.000 3.000
DFZ H12 C12 C11 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
DFZ var_1 H24 O24 C23 C8 179.994 20.000 1
DFZ var_2 O24 C23 C8 N9 60.017 20.000 3
DFZ var_3 C23 C8 N9 C4 179.997 20.000 3
DFZ var_4 C8 N9 C4 C5 179.738 20.000 1
DFZ CONST_1 N9 C4 N3 C2 180.000 0.000 0
DFZ CONST_2 C4 N3 C2 N1 0.000 0.000 0
DFZ CONST_3 N3 C2 N1 C6 0.000 0.000 0
DFZ CONST_4 N9 C4 C5 C1 0.000 0.000 0
DFZ CONST_5 C4 C5 C6 N1 0.000 0.000 0
DFZ CONST_6 C5 C6 N90 C10 0.000 0.000 0
DFZ CONST_7 C5 C6 N1 C2 0.000 0.000 0
DFZ CONST_8 C4 C5 C1 C10 180.000 0.000 0
DFZ var_5 C5 C1 C18 C19 60.035 20.000 1
DFZ CONST_9 C1 C18 C17 C22 180.000 0.000 0
DFZ CONST_10 C18 C17 C22 C21 0.000 0.000 0
DFZ CONST_11 C17 C22 C21 C20 0.000 0.000 0
DFZ CONST_12 C22 C21 C20 C19 0.000 0.000 0
DFZ CONST_13 C1 C18 C19 C20 180.000 0.000 0
DFZ CONST_14 C18 C19 C20 C21 0.000 0.000 0
DFZ CONST_15 C5 C1 C10 C11 180.000 0.000 0
DFZ CONST_16 C1 C10 N90 C6 0.000 0.000 0
DFZ var_6 C1 C10 C11 C16 59.705 20.000 1
DFZ CONST_17 C10 C11 C12 C13 180.000 0.000 0
DFZ CONST_18 C10 C11 C16 C15 180.000 0.000 0
DFZ CONST_19 C11 C16 C15 C14 0.000 0.000 0
DFZ CONST_20 C16 C15 C14 C13 0.000 0.000 0
DFZ CONST_21 C15 C14 C13 C12 0.000 0.000 0
DFZ CONST_22 C14 C13 C12 C11 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
DFZ plan-1 C2 0.020
DFZ plan-1 N1 0.020
DFZ plan-1 N3 0.020
DFZ plan-1 H2 0.020
DFZ plan-1 C4 0.020
DFZ plan-1 C6 0.020
DFZ plan-1 C5 0.020
DFZ plan-1 N90 0.020
DFZ plan-1 C1 0.020
DFZ plan-1 N9 0.020
DFZ plan-1 C10 0.020
DFZ plan-1 H90 0.020
DFZ plan-1 C18 0.020
DFZ plan-1 C11 0.020
DFZ plan-1 H9 0.020
DFZ plan-2 C11 0.020
DFZ plan-2 C10 0.020
DFZ plan-2 C12 0.020
DFZ plan-2 C16 0.020
DFZ plan-2 C13 0.020
DFZ plan-2 C14 0.020
DFZ plan-2 C15 0.020
DFZ plan-2 H12 0.020
DFZ plan-2 H13 0.020
DFZ plan-2 H14 0.020
DFZ plan-2 H15 0.020
DFZ plan-2 H16 0.020
DFZ plan-3 C19 0.020
DFZ plan-3 C20 0.020
DFZ plan-3 C18 0.020
DFZ plan-3 H19 0.020
DFZ plan-3 C21 0.020
DFZ plan-3 C22 0.020
DFZ plan-3 C17 0.020
DFZ plan-3 H20 0.020
DFZ plan-3 H21 0.020
DFZ plan-3 H22 0.020
DFZ plan-3 H17 0.020
DFZ plan-3 C1 0.020
DFZ plan-4 N9 0.020
DFZ plan-4 C4 0.020
DFZ plan-4 C8 0.020
DFZ plan-4 H9 0.020
# ------------------------------------------------------
|
