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
|
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
HBZ HBZ 'N-{[(4-hydroxyphenyl)carbonyl]carbam' non-polymer 42 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HBZ
#
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
HBZ O8 O O 0.000 0.000 0.000 0.000
HBZ C8 C C 0.000 -0.838 -0.330 0.816
HBZ C9 C CR6 0.000 -0.425 -0.735 2.173
HBZ C14 C CR16 0.000 -1.387 -1.109 3.117
HBZ H14 H H 0.000 -2.438 -1.098 2.853
HBZ C13 C CR16 0.000 -0.997 -1.492 4.380
HBZ H13 H H 0.000 -1.741 -1.791 5.109
HBZ C12 C CR6 0.000 0.350 -1.496 4.723
HBZ O12 O OH1 0.000 0.730 -1.869 5.971
HBZ HO12 H H 0.000 0.751 -1.092 6.546
HBZ C11 C CR16 0.000 1.309 -1.120 3.790
HBZ H11 H H 0.000 2.358 -1.125 4.061
HBZ C10 C CR16 0.000 0.929 -0.741 2.522
HBZ H10 H H 0.000 1.677 -0.448 1.796
HBZ N2 N NH1 0.000 -2.143 -0.325 0.483
HBZ HN2 H H 0.000 -2.839 -0.599 1.162
HBZ C7 C C 0.000 -2.521 0.045 -0.757
HBZ O7 O O 0.000 -1.683 0.375 -1.574
HBZ N1 N NH1 0.000 -3.826 0.051 -1.091
HBZ HN1 H H 0.000 -4.522 -0.222 -0.412
HBZ C1 C CH1 0.000 -4.236 0.453 -2.439
HBZ H1 H H 0.000 -3.407 0.283 -3.140
HBZ C2 C CH1 0.000 -5.449 -0.374 -2.872
HBZ H2 H H 0.000 -6.265 -0.237 -2.148
HBZ O2 O OH1 0.000 -5.089 -1.755 -2.930
HBZ HO2 H H 0.000 -4.795 -2.048 -2.057
HBZ C3 C CH1 0.000 -5.908 0.095 -4.257
HBZ H3 H H 0.000 -5.111 -0.090 -4.991
HBZ O3 O OH1 0.000 -7.085 -0.622 -4.637
HBZ HO3 H H 0.000 -6.889 -1.568 -4.666
HBZ C4 C CH1 0.000 -6.217 1.594 -4.200
HBZ H4 H H 0.000 -7.049 1.772 -3.504
HBZ O4 O OH1 0.000 -6.577 2.057 -5.504
HBZ HO4 H H 0.000 -7.359 1.578 -5.811
HBZ C5 C CH1 0.000 -4.974 2.344 -3.716
HBZ H5 H H 0.000 -4.155 2.199 -4.434
HBZ O5 O O2 0.000 -4.581 1.839 -2.438
HBZ C6 C CH2 0.000 -5.292 3.836 -3.599
HBZ H6 H H 0.000 -6.044 3.988 -2.823
HBZ H6A H H 0.000 -5.677 4.201 -4.554
HBZ O6 O OH1 0.000 -4.103 4.553 -3.259
HBZ HO6 H H 0.000 -4.305 5.495 -3.185
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
HBZ O8 n/a C8 START
HBZ C8 O8 N2 .
HBZ C9 C8 C14 .
HBZ C14 C9 C13 .
HBZ H14 C14 . .
HBZ C13 C14 C12 .
HBZ H13 C13 . .
HBZ C12 C13 C11 .
HBZ O12 C12 HO12 .
HBZ HO12 O12 . .
HBZ C11 C12 C10 .
HBZ H11 C11 . .
HBZ C10 C11 H10 .
HBZ H10 C10 . .
HBZ N2 C8 C7 .
HBZ HN2 N2 . .
HBZ C7 N2 N1 .
HBZ O7 C7 . .
HBZ N1 C7 C1 .
HBZ HN1 N1 . .
HBZ C1 N1 C2 .
HBZ H1 C1 . .
HBZ C2 C1 C3 .
HBZ H2 C2 . .
HBZ O2 C2 HO2 .
HBZ HO2 O2 . .
HBZ C3 C2 C4 .
HBZ H3 C3 . .
HBZ O3 C3 HO3 .
HBZ HO3 O3 . .
HBZ C4 C3 C5 .
HBZ H4 C4 . .
HBZ O4 C4 HO4 .
HBZ HO4 O4 . .
HBZ C5 C4 C6 .
HBZ H5 C5 . .
HBZ O5 C5 . .
HBZ C6 C5 O6 .
HBZ H6 C6 . .
HBZ H6A C6 . .
HBZ O6 C6 HO6 .
HBZ HO6 O6 . END
HBZ O5 C1 . ADD
HBZ C9 C10 . 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
HBZ O5 C1 single 1.426 0.020
HBZ O5 C5 single 1.426 0.020
HBZ C2 C1 single 1.524 0.020
HBZ C1 N1 single 1.450 0.020
HBZ O2 C2 single 1.432 0.020
HBZ C3 C2 single 1.524 0.020
HBZ O3 C3 single 1.432 0.020
HBZ C4 C3 single 1.524 0.020
HBZ O4 C4 single 1.432 0.020
HBZ C5 C4 single 1.524 0.020
HBZ C6 C5 single 1.524 0.020
HBZ O6 C6 single 1.432 0.020
HBZ N1 C7 single 1.330 0.020
HBZ O7 C7 double 1.220 0.020
HBZ C7 N2 single 1.330 0.020
HBZ N2 C8 single 1.330 0.020
HBZ C8 O8 double 1.220 0.020
HBZ C9 C8 single 1.500 0.020
HBZ C9 C10 double 1.390 0.020
HBZ C14 C9 single 1.390 0.020
HBZ C10 C11 single 1.390 0.020
HBZ C11 C12 double 1.390 0.020
HBZ C12 C13 single 1.390 0.020
HBZ O12 C12 single 1.362 0.020
HBZ C13 C14 double 1.390 0.020
HBZ H1 C1 single 1.099 0.020
HBZ H2 C2 single 1.099 0.020
HBZ HO2 O2 single 0.967 0.020
HBZ H3 C3 single 1.099 0.020
HBZ HO3 O3 single 0.967 0.020
HBZ H4 C4 single 1.099 0.020
HBZ HO4 O4 single 0.967 0.020
HBZ H5 C5 single 1.099 0.020
HBZ H6 C6 single 1.092 0.020
HBZ H6A C6 single 1.092 0.020
HBZ HO6 O6 single 0.967 0.020
HBZ HN1 N1 single 1.010 0.020
HBZ HN2 N2 single 1.010 0.020
HBZ H10 C10 single 1.083 0.020
HBZ H11 C11 single 1.083 0.020
HBZ H13 C13 single 1.083 0.020
HBZ H14 C14 single 1.083 0.020
HBZ HO12 O12 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
HBZ O8 C8 C9 120.500 3.000
HBZ O8 C8 N2 123.000 3.000
HBZ C9 C8 N2 120.000 3.000
HBZ C8 C9 C14 120.000 3.000
HBZ C8 C9 C10 120.000 3.000
HBZ C14 C9 C10 120.000 3.000
HBZ C9 C14 H14 120.000 3.000
HBZ C9 C14 C13 120.000 3.000
HBZ H14 C14 C13 120.000 3.000
HBZ C14 C13 H13 120.000 3.000
HBZ C14 C13 C12 120.000 3.000
HBZ H13 C13 C12 120.000 3.000
HBZ C13 C12 O12 120.000 3.000
HBZ C13 C12 C11 120.000 3.000
HBZ O12 C12 C11 120.000 3.000
HBZ C12 O12 HO12 109.470 3.000
HBZ C12 C11 H11 120.000 3.000
HBZ C12 C11 C10 120.000 3.000
HBZ H11 C11 C10 120.000 3.000
HBZ C11 C10 H10 120.000 3.000
HBZ C11 C10 C9 120.000 3.000
HBZ H10 C10 C9 120.000 3.000
HBZ C8 N2 HN2 120.000 3.000
HBZ C8 N2 C7 120.000 3.000
HBZ HN2 N2 C7 120.000 3.000
HBZ N2 C7 O7 123.000 3.000
HBZ N2 C7 N1 120.000 3.000
HBZ O7 C7 N1 123.000 3.000
HBZ C7 N1 HN1 120.000 3.000
HBZ C7 N1 C1 121.500 3.000
HBZ HN1 N1 C1 118.500 3.000
HBZ N1 C1 H1 108.550 3.000
HBZ N1 C1 C2 110.000 3.000
HBZ N1 C1 O5 109.500 3.000
HBZ H1 C1 C2 108.340 3.000
HBZ H1 C1 O5 109.470 3.000
HBZ C2 C1 O5 109.470 3.000
HBZ C1 C2 H2 108.340 3.000
HBZ C1 C2 O2 109.470 3.000
HBZ C1 C2 C3 111.000 3.000
HBZ H2 C2 O2 109.470 3.000
HBZ H2 C2 C3 108.340 3.000
HBZ O2 C2 C3 109.470 3.000
HBZ C2 O2 HO2 109.470 3.000
HBZ C2 C3 H3 108.340 3.000
HBZ C2 C3 O3 109.470 3.000
HBZ C2 C3 C4 111.000 3.000
HBZ H3 C3 O3 109.470 3.000
HBZ H3 C3 C4 108.340 3.000
HBZ O3 C3 C4 109.470 3.000
HBZ C3 O3 HO3 109.470 3.000
HBZ C3 C4 H4 108.340 3.000
HBZ C3 C4 O4 109.470 3.000
HBZ C3 C4 C5 111.000 3.000
HBZ H4 C4 O4 109.470 3.000
HBZ H4 C4 C5 108.340 3.000
HBZ O4 C4 C5 109.470 3.000
HBZ C4 O4 HO4 109.470 3.000
HBZ C4 C5 H5 108.340 3.000
HBZ C4 C5 O5 109.470 3.000
HBZ C4 C5 C6 111.000 3.000
HBZ H5 C5 O5 109.470 3.000
HBZ H5 C5 C6 108.340 3.000
HBZ O5 C5 C6 109.470 3.000
HBZ C5 O5 C1 111.800 3.000
HBZ C5 C6 H6 109.470 3.000
HBZ C5 C6 H6A 109.470 3.000
HBZ C5 C6 O6 109.470 3.000
HBZ H6 C6 H6A 107.900 3.000
HBZ H6 C6 O6 109.470 3.000
HBZ H6A C6 O6 109.470 3.000
HBZ C6 O6 HO6 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
HBZ var_1 O8 C8 C9 C14 179.709 20.000 1
HBZ CONST_1 C8 C9 C10 C11 180.000 0.000 0
HBZ CONST_2 C8 C9 C14 C13 180.000 0.000 0
HBZ CONST_3 C9 C14 C13 C12 0.000 0.000 0
HBZ CONST_4 C14 C13 C12 C11 0.000 0.000 0
HBZ var_2 C13 C12 O12 HO12 -90.057 20.000 1
HBZ CONST_5 C13 C12 C11 C10 0.000 0.000 0
HBZ CONST_6 C12 C11 C10 C9 0.000 0.000 0
HBZ CONST_7 O8 C8 N2 C7 0.000 0.000 0
HBZ CONST_8 C8 N2 C7 N1 180.000 0.000 0
HBZ CONST_9 N2 C7 N1 C1 180.000 0.000 0
HBZ var_3 C7 N1 C1 C2 145.012 20.000 3
HBZ var_4 N1 C1 C2 C3 180.000 20.000 3
HBZ var_5 C1 C2 O2 HO2 60.046 20.000 1
HBZ var_6 C1 C2 C3 C4 -60.000 20.000 3
HBZ var_7 C2 C3 O3 HO3 -60.060 20.000 1
HBZ var_8 C2 C3 C4 C5 60.000 20.000 3
HBZ var_9 C3 C4 O4 HO4 60.007 20.000 1
HBZ var_10 C3 C4 C5 C6 180.000 20.000 3
HBZ var_11 C4 C5 O5 C1 60.000 20.000 1
HBZ var_12 C5 O5 C1 N1 180.000 20.000 1
HBZ var_13 C4 C5 C6 O6 -175.062 20.000 3
HBZ var_14 C5 C6 O6 HO6 -179.988 20.000 1
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
HBZ chir_01 C1 O5 C2 N1 positiv
HBZ chir_02 C2 C1 O2 C3 positiv
HBZ chir_03 C3 C2 O3 C4 negativ
HBZ chir_04 C4 C3 O4 C5 positiv
HBZ chir_05 C5 O5 C4 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
HBZ plan-1 N1 0.020
HBZ plan-1 C1 0.020
HBZ plan-1 C7 0.020
HBZ plan-1 HN1 0.020
HBZ plan-2 C7 0.020
HBZ plan-2 N1 0.020
HBZ plan-2 O7 0.020
HBZ plan-2 N2 0.020
HBZ plan-2 HN1 0.020
HBZ plan-2 HN2 0.020
HBZ plan-3 N2 0.020
HBZ plan-3 C7 0.020
HBZ plan-3 C8 0.020
HBZ plan-3 HN2 0.020
HBZ plan-4 C8 0.020
HBZ plan-4 N2 0.020
HBZ plan-4 O8 0.020
HBZ plan-4 C9 0.020
HBZ plan-4 HN2 0.020
HBZ plan-5 C9 0.020
HBZ plan-5 C8 0.020
HBZ plan-5 C10 0.020
HBZ plan-5 C14 0.020
HBZ plan-5 C11 0.020
HBZ plan-5 C12 0.020
HBZ plan-5 C13 0.020
HBZ plan-5 H10 0.020
HBZ plan-5 H11 0.020
HBZ plan-5 O12 0.020
HBZ plan-5 H13 0.020
HBZ plan-5 H14 0.020
# ------------------------------------------------------
|
