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
|
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
DBF DBF 'DIBENZOFURAN-4,6-DICARBOXYLIC ACID ' non-polymer 25 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBF
#
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
DBF O4 O OC -0.500 0.000 0.000 0.000
DBF C14 C C 0.000 -0.346 -0.004 -1.202
DBF O3 O OC -0.500 0.522 -0.006 -2.103
DBF C7 C CR6 0.000 -1.777 -0.004 -1.558
DBF C12 C CR16 0.000 -2.166 -0.007 -2.897
DBF H12 H H 0.000 -1.414 -0.010 -3.676
DBF C11 C CR16 0.000 -3.504 -0.008 -3.236
DBF H11 H H 0.000 -3.796 -0.011 -4.279
DBF C10 C CR16 0.000 -4.474 -0.003 -2.252
DBF H10 H H 0.000 -5.522 -0.007 -2.525
DBF C9 C CR56 0.000 -4.105 0.005 -0.912
DBF C4 C CR56 0.000 -4.858 0.004 0.358
DBF C5 C CR16 0.000 -6.210 0.006 0.678
DBF H5 H H 0.000 -6.953 0.008 -0.110
DBF C6 C CR16 0.000 -6.609 0.004 2.001
DBF H6 H H 0.000 -7.663 0.005 2.246
DBF C1 C CR16 0.000 -5.669 0.002 3.013
DBF H1 H H 0.000 -5.991 0.002 4.046
DBF C8 C CR56 0.000 -2.753 -0.001 -0.548
DBF O O O2 0.000 -2.670 0.003 0.797
DBF C3 C CR56 0.000 -3.890 0.007 1.370
DBF C2 C CR6 0.000 -4.307 0.000 2.711
DBF C13 C C 0.000 -3.308 -0.004 3.796
DBF O1 O OC -0.500 -2.088 -0.005 3.522
DBF O2 O OC -0.500 -3.682 -0.005 4.989
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
DBF O4 n/a C14 START
DBF C14 O4 C7 .
DBF O3 C14 . .
DBF C7 C14 C12 .
DBF C12 C7 C11 .
DBF H12 C12 . .
DBF C11 C12 C10 .
DBF H11 C11 . .
DBF C10 C11 C9 .
DBF H10 C10 . .
DBF C9 C10 C8 .
DBF C4 C9 C5 .
DBF C5 C4 C6 .
DBF H5 C5 . .
DBF C6 C5 C1 .
DBF H6 C6 . .
DBF C1 C6 H1 .
DBF H1 C1 . .
DBF C8 C9 O .
DBF O C8 C3 .
DBF C3 O C2 .
DBF C2 C3 C13 .
DBF C13 C2 O2 .
DBF O1 C13 . .
DBF O2 C13 . END
DBF C1 C2 . ADD
DBF C3 C4 . ADD
DBF C7 C8 . 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
DBF C1 C2 double 1.390 0.020
DBF C1 C6 single 1.390 0.020
DBF H1 C1 single 1.083 0.020
DBF C2 C3 single 1.490 0.020
DBF C13 C2 single 1.500 0.020
DBF C3 C4 double 1.490 0.020
DBF C3 O single 1.329 0.020
DBF C5 C4 single 1.390 0.020
DBF C4 C9 single 1.490 0.020
DBF C6 C5 double 1.390 0.020
DBF H5 C5 single 1.083 0.020
DBF H6 C6 single 1.083 0.020
DBF O C8 single 1.329 0.020
DBF C7 C8 single 1.490 0.020
DBF C12 C7 double 1.390 0.020
DBF C7 C14 single 1.500 0.020
DBF C8 C9 double 1.490 0.020
DBF C9 C10 single 1.390 0.020
DBF C10 C11 double 1.390 0.020
DBF H10 C10 single 1.083 0.020
DBF C11 C12 single 1.390 0.020
DBF H11 C11 single 1.083 0.020
DBF H12 C12 single 1.083 0.020
DBF O1 C13 deloc 1.250 0.020
DBF O2 C13 deloc 1.250 0.020
DBF O3 C14 deloc 1.250 0.020
DBF C14 O4 deloc 1.250 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
DBF O4 C14 O3 123.000 3.000
DBF O4 C14 C7 120.000 3.000
DBF O3 C14 C7 120.000 3.000
DBF C14 C7 C12 120.000 3.000
DBF C14 C7 C8 120.000 3.000
DBF C12 C7 C8 120.000 3.000
DBF C7 C12 H12 120.000 3.000
DBF C7 C12 C11 120.000 3.000
DBF H12 C12 C11 120.000 3.000
DBF C12 C11 H11 120.000 3.000
DBF C12 C11 C10 120.000 3.000
DBF H11 C11 C10 120.000 3.000
DBF C11 C10 H10 120.000 3.000
DBF C11 C10 C9 120.000 3.000
DBF H10 C10 C9 120.000 3.000
DBF C10 C9 C4 120.000 3.000
DBF C10 C9 C8 120.000 3.000
DBF C4 C9 C8 120.000 3.000
DBF C9 C4 C5 120.000 3.000
DBF C9 C4 C3 120.000 3.000
DBF C5 C4 C3 120.000 3.000
DBF C4 C5 H5 120.000 3.000
DBF C4 C5 C6 120.000 3.000
DBF H5 C5 C6 120.000 3.000
DBF C5 C6 H6 120.000 3.000
DBF C5 C6 C1 120.000 3.000
DBF H6 C6 C1 120.000 3.000
DBF C6 C1 H1 120.000 3.000
DBF C6 C1 C2 120.000 3.000
DBF H1 C1 C2 120.000 3.000
DBF C9 C8 O 120.000 3.000
DBF C9 C8 C7 120.000 3.000
DBF O C8 C7 120.000 3.000
DBF C8 O C3 120.000 3.000
DBF O C3 C2 120.000 3.000
DBF O C3 C4 120.000 3.000
DBF C2 C3 C4 120.000 3.000
DBF C3 C2 C13 120.000 3.000
DBF C3 C2 C1 120.000 3.000
DBF C13 C2 C1 120.000 3.000
DBF C2 C13 O1 120.000 3.000
DBF C2 C13 O2 120.000 3.000
DBF O1 C13 O2 123.000 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
DBF var_1 O4 C14 C7 C12 179.973 20.000 1
DBF CONST_1 C14 C7 C8 C9 180.000 0.000 0
DBF CONST_2 C14 C7 C12 C11 180.000 0.000 0
DBF CONST_3 C7 C12 C11 C10 0.000 0.000 0
DBF CONST_4 C12 C11 C10 C9 0.000 0.000 0
DBF CONST_5 C11 C10 C9 C8 0.000 0.000 0
DBF CONST_6 C10 C9 C4 C5 0.000 0.000 0
DBF CONST_7 C9 C4 C5 C6 180.000 0.000 0
DBF CONST_8 C4 C5 C6 C1 0.000 0.000 0
DBF CONST_9 C5 C6 C1 C2 0.000 0.000 0
DBF CONST_10 C6 C1 C2 C3 0.000 0.000 0
DBF CONST_11 C10 C9 C8 O 180.000 0.000 0
DBF CONST_12 C9 C8 O C3 0.000 0.000 0
DBF CONST_13 C8 O C3 C2 180.000 0.000 0
DBF CONST_14 O C3 C4 C9 0.000 0.000 0
DBF CONST_15 O C3 C2 C13 0.000 0.000 0
DBF var_2 C3 C2 C13 O2 179.771 20.000 1
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
DBF plan-1 C1 0.020
DBF plan-1 C2 0.020
DBF plan-1 C6 0.020
DBF plan-1 H1 0.020
DBF plan-1 C5 0.020
DBF plan-1 C3 0.020
DBF plan-1 C13 0.020
DBF plan-1 C4 0.020
DBF plan-1 O 0.020
DBF plan-1 C9 0.020
DBF plan-1 H5 0.020
DBF plan-1 H6 0.020
DBF plan-1 C8 0.020
DBF plan-1 C10 0.020
DBF plan-1 C11 0.020
DBF plan-1 H10 0.020
DBF plan-1 C12 0.020
DBF plan-1 H11 0.020
DBF plan-1 C7 0.020
DBF plan-1 H12 0.020
DBF plan-1 C14 0.020
DBF plan-2 C13 0.020
DBF plan-2 C2 0.020
DBF plan-2 O1 0.020
DBF plan-2 O2 0.020
DBF plan-3 C14 0.020
DBF plan-3 C7 0.020
DBF plan-3 O3 0.020
DBF plan-3 O4 0.020
# ------------------------------------------------------
|
