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
|
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
PB2 PB2 '1-(biphenyl-4-ylmethyl)-1H-imidazole' non-polymer 32 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PB2
#
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
PB2 HAC H H 0.000 0.003 0.002 -0.003
PB2 CAC C CR15 0.000 -0.234 -1.022 0.259
PB2 NAD N NRD5 0.000 0.272 -1.688 1.261
PB2 CAE C CR15 0.000 -0.242 -2.927 1.273
PB2 HAE H H 0.000 -0.006 -3.707 1.986
PB2 CAF C CR15 0.000 -1.104 -3.030 0.244
PB2 HAF H H 0.000 -1.687 -3.902 -0.025
PB2 NAB N NR5 0.000 -1.103 -1.821 -0.398
PB2 CAA C CH2 0.000 -1.890 -1.462 -1.580
PB2 HAA H H 0.000 -2.056 -2.353 -2.190
PB2 HAAA H H 0.000 -1.347 -0.718 -2.167
PB2 CCA C CR6 0.000 -3.216 -0.893 -1.146
PB2 CCF C CR16 0.000 -3.345 0.468 -0.933
PB2 HCF H H 0.000 -2.492 1.120 -1.077
PB2 CCE C CR16 0.000 -4.557 0.995 -0.537
PB2 HCE H H 0.000 -4.656 2.060 -0.371
PB2 CCB C CR16 0.000 -4.299 -1.733 -0.958
PB2 HCB H H 0.000 -4.191 -2.798 -1.121
PB2 CCC C CR16 0.000 -5.516 -1.217 -0.562
PB2 HCC H H 0.000 -6.363 -1.876 -0.415
PB2 CCD C CR6 0.000 -5.652 0.154 -0.351
PB2 CDA C CR6 0.000 -6.958 0.714 0.075
PB2 CDB C CR16 0.000 -8.054 -0.127 0.261
PB2 HDB H H 0.000 -7.954 -1.192 0.095
PB2 CDF C CR16 0.000 -7.094 2.084 0.291
PB2 HDF H H 0.000 -6.246 2.742 0.148
PB2 CDE C CR16 0.000 -8.311 2.601 0.687
PB2 HDE H H 0.000 -8.418 3.666 0.855
PB2 CDD C CR16 0.000 -9.395 1.761 0.871
PB2 HDD H H 0.000 -10.348 2.170 1.183
PB2 CDC C CR16 0.000 -9.266 0.401 0.657
PB2 HDC H H 0.000 -10.118 -0.252 0.801
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
PB2 HAC n/a CAC START
PB2 CAC HAC NAB .
PB2 NAD CAC CAE .
PB2 CAE NAD CAF .
PB2 HAE CAE . .
PB2 CAF CAE HAF .
PB2 HAF CAF . .
PB2 NAB CAC CAA .
PB2 CAA NAB CCA .
PB2 HAA CAA . .
PB2 HAAA CAA . .
PB2 CCA CAA CCB .
PB2 CCF CCA CCE .
PB2 HCF CCF . .
PB2 CCE CCF HCE .
PB2 HCE CCE . .
PB2 CCB CCA CCC .
PB2 HCB CCB . .
PB2 CCC CCB CCD .
PB2 HCC CCC . .
PB2 CCD CCC CDA .
PB2 CDA CCD CDF .
PB2 CDB CDA HDB .
PB2 HDB CDB . .
PB2 CDF CDA CDE .
PB2 HDF CDF . .
PB2 CDE CDF CDD .
PB2 HDE CDE . .
PB2 CDD CDE CDC .
PB2 HDD CDD . .
PB2 CDC CDD HDC .
PB2 HDC CDC . END
PB2 CDB CDC . ADD
PB2 CCD CCE . ADD
PB2 NAB CAF . 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
PB2 CDB CDC double 1.390 0.020
PB2 CDB CDA single 1.390 0.020
PB2 CDC CDD single 1.390 0.020
PB2 CDD CDE double 1.390 0.020
PB2 CDE CDF single 1.390 0.020
PB2 CDF CDA double 1.390 0.020
PB2 CDA CCD single 1.487 0.020
PB2 CCD CCE double 1.390 0.020
PB2 CCD CCC single 1.390 0.020
PB2 CCE CCF single 1.390 0.020
PB2 CCF CCA double 1.390 0.020
PB2 CCC CCB double 1.390 0.020
PB2 CCB CCA single 1.390 0.020
PB2 CCA CAA single 1.511 0.020
PB2 CAA NAB single 1.462 0.020
PB2 NAB CAF single 1.337 0.020
PB2 NAB CAC single 1.337 0.020
PB2 CAF CAE double 1.380 0.020
PB2 CAE NAD single 1.350 0.020
PB2 NAD CAC double 1.350 0.020
PB2 HDB CDB single 1.083 0.020
PB2 HDC CDC single 1.083 0.020
PB2 HDD CDD single 1.083 0.020
PB2 HDE CDE single 1.083 0.020
PB2 HDF CDF single 1.083 0.020
PB2 HCE CCE single 1.083 0.020
PB2 HCF CCF single 1.083 0.020
PB2 HCC CCC single 1.083 0.020
PB2 HCB CCB single 1.083 0.020
PB2 HAA CAA single 1.092 0.020
PB2 HAAA CAA single 1.092 0.020
PB2 HAF CAF single 1.083 0.020
PB2 HAE CAE single 1.083 0.020
PB2 CAC HAC 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
PB2 HAC CAC NAD 126.000 3.000
PB2 HAC CAC NAB 126.000 3.000
PB2 NAD CAC NAB 108.000 3.000
PB2 CAC NAD CAE 108.000 3.000
PB2 NAD CAE HAE 126.000 3.000
PB2 NAD CAE CAF 108.000 3.000
PB2 HAE CAE CAF 126.000 3.000
PB2 CAE CAF HAF 126.000 3.000
PB2 CAE CAF NAB 108.000 3.000
PB2 HAF CAF NAB 126.000 3.000
PB2 CAC NAB CAA 126.000 3.000
PB2 CAC NAB CAF 108.000 3.000
PB2 CAA NAB CAF 126.000 3.000
PB2 NAB CAA HAA 109.500 3.000
PB2 NAB CAA HAAA 109.500 3.000
PB2 NAB CAA CCA 109.500 3.000
PB2 HAA CAA HAAA 107.900 3.000
PB2 HAA CAA CCA 109.470 3.000
PB2 HAAA CAA CCA 109.470 3.000
PB2 CAA CCA CCF 120.000 3.000
PB2 CAA CCA CCB 120.000 3.000
PB2 CCF CCA CCB 120.000 3.000
PB2 CCA CCF HCF 120.000 3.000
PB2 CCA CCF CCE 120.000 3.000
PB2 HCF CCF CCE 120.000 3.000
PB2 CCF CCE HCE 120.000 3.000
PB2 CCF CCE CCD 120.000 3.000
PB2 HCE CCE CCD 120.000 3.000
PB2 CCA CCB HCB 120.000 3.000
PB2 CCA CCB CCC 120.000 3.000
PB2 HCB CCB CCC 120.000 3.000
PB2 CCB CCC HCC 120.000 3.000
PB2 CCB CCC CCD 120.000 3.000
PB2 HCC CCC CCD 120.000 3.000
PB2 CCC CCD CDA 120.000 3.000
PB2 CCC CCD CCE 120.000 3.000
PB2 CDA CCD CCE 120.000 3.000
PB2 CCD CDA CDB 120.000 3.000
PB2 CCD CDA CDF 120.000 3.000
PB2 CDB CDA CDF 120.000 3.000
PB2 CDA CDB HDB 120.000 3.000
PB2 CDA CDB CDC 120.000 3.000
PB2 HDB CDB CDC 120.000 3.000
PB2 CDA CDF HDF 120.000 3.000
PB2 CDA CDF CDE 120.000 3.000
PB2 HDF CDF CDE 120.000 3.000
PB2 CDF CDE HDE 120.000 3.000
PB2 CDF CDE CDD 120.000 3.000
PB2 HDE CDE CDD 120.000 3.000
PB2 CDE CDD HDD 120.000 3.000
PB2 CDE CDD CDC 120.000 3.000
PB2 HDD CDD CDC 120.000 3.000
PB2 CDD CDC HDC 120.000 3.000
PB2 CDD CDC CDB 120.000 3.000
PB2 HDC CDC CDB 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
PB2 CONST_1 HAC CAC NAD CAE 180.000 0.000 0
PB2 CONST_2 CAC NAD CAE CAF 0.000 0.000 0
PB2 CONST_3 NAD CAE CAF NAB 0.000 0.000 0
PB2 CONST_4 HAC CAC NAB CAA 0.000 0.000 0
PB2 CONST_5 CAC NAB CAF CAE 0.000 0.000 0
PB2 var_1 CAC NAB CAA CCA -90.390 20.000 1
PB2 var_2 NAB CAA CCA CCB -89.714 20.000 2
PB2 CONST_6 CAA CCA CCF CCE 180.000 0.000 0
PB2 CONST_7 CCA CCF CCE CCD 0.000 0.000 0
PB2 CONST_8 CAA CCA CCB CCC 180.000 0.000 0
PB2 CONST_9 CCA CCB CCC CCD 0.000 0.000 0
PB2 CONST_10 CCB CCC CCD CDA 180.000 0.000 0
PB2 CONST_11 CCC CCD CCE CCF 0.000 0.000 0
PB2 CONST_12 CCC CCD CDA CDF 180.000 0.000 0
PB2 CONST_13 CCD CDA CDB CDC 180.000 0.000 0
PB2 CONST_14 CDA CDB CDC CDD 0.000 0.000 0
PB2 CONST_15 CCD CDA CDF CDE 180.000 0.000 0
PB2 CONST_16 CDA CDF CDE CDD 0.000 0.000 0
PB2 CONST_17 CDF CDE CDD CDC 0.000 0.000 0
PB2 CONST_18 CDE CDD CDC CDB 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
PB2 plan-1 CDB 0.020
PB2 plan-1 CDC 0.020
PB2 plan-1 CDA 0.020
PB2 plan-1 HDB 0.020
PB2 plan-1 CDD 0.020
PB2 plan-1 CDE 0.020
PB2 plan-1 CDF 0.020
PB2 plan-1 HDC 0.020
PB2 plan-1 HDD 0.020
PB2 plan-1 HDE 0.020
PB2 plan-1 HDF 0.020
PB2 plan-1 CCD 0.020
PB2 plan-2 CCD 0.020
PB2 plan-2 CDA 0.020
PB2 plan-2 CCE 0.020
PB2 plan-2 CCC 0.020
PB2 plan-2 CCF 0.020
PB2 plan-2 CCB 0.020
PB2 plan-2 CCA 0.020
PB2 plan-2 HCE 0.020
PB2 plan-2 HCF 0.020
PB2 plan-2 HCC 0.020
PB2 plan-2 HCB 0.020
PB2 plan-2 CAA 0.020
PB2 plan-3 NAB 0.020
PB2 plan-3 CAA 0.020
PB2 plan-3 CAF 0.020
PB2 plan-3 CAC 0.020
PB2 plan-3 CAE 0.020
PB2 plan-3 NAD 0.020
PB2 plan-3 HAF 0.020
PB2 plan-3 HAE 0.020
PB2 plan-3 HAC 0.020
# ------------------------------------------------------
|
