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
|
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
DBH DBH '2,3-DIHYDROXY-BENZOIC ACID ' non-polymer 16 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBH
#
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
DBH O9 O OC -0.500 0.000 0.000 0.000
DBH C21 C C 0.000 -1.069 0.009 0.650
DBH O17 O OC -0.500 -1.040 0.026 1.900
DBH C18 C CR6 0.000 -2.361 0.000 -0.059
DBH C3 C CR6 0.000 -2.397 -0.013 -1.458
DBH O3 O OH1 0.000 -1.241 -0.023 -2.169
DBH HO3 H H 0.000 -0.970 0.886 -2.354
DBH C6 C CR6 0.000 -3.624 -0.027 -2.115
DBH O6 O OH1 0.000 -3.666 -0.047 -3.474
DBH HO6 H H 0.000 -3.676 0.860 -3.809
DBH C9 C CR16 0.000 -4.799 -0.017 -1.386
DBH HC9 H H 0.000 -5.752 -0.024 -1.900
DBH C12 C CR16 0.000 -4.764 0.001 -0.001
DBH HC12 H H 0.000 -5.689 0.009 0.561
DBH C15 C CR16 0.000 -3.558 0.009 0.664
DBH HC15 H H 0.000 -3.537 0.022 1.747
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
DBH O9 n/a C21 START
DBH C21 O9 C18 .
DBH O17 C21 . .
DBH C18 C21 C3 .
DBH C3 C18 C6 .
DBH O3 C3 HO3 .
DBH HO3 O3 . .
DBH C6 C3 C9 .
DBH O6 C6 HO6 .
DBH HO6 O6 . .
DBH C9 C6 C12 .
DBH HC9 C9 . .
DBH C12 C9 C15 .
DBH HC12 C12 . .
DBH C15 C12 HC15 .
DBH HC15 C15 . END
DBH C18 C15 . 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
DBH O17 C21 deloc 1.250 0.020
DBH C21 O9 deloc 1.250 0.020
DBH C18 C21 single 1.500 0.020
DBH C18 C15 double 1.390 0.020
DBH C3 C18 single 1.487 0.020
DBH C15 C12 single 1.390 0.020
DBH HC15 C15 single 1.083 0.020
DBH C12 C9 double 1.390 0.020
DBH HC12 C12 single 1.083 0.020
DBH O3 C3 single 1.362 0.020
DBH C6 C3 double 1.487 0.020
DBH HO3 O3 single 0.967 0.020
DBH C9 C6 single 1.390 0.020
DBH O6 C6 single 1.362 0.020
DBH HC9 C9 single 1.083 0.020
DBH HO6 O6 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
DBH O9 C21 O17 123.000 3.000
DBH O9 C21 C18 120.000 3.000
DBH O17 C21 C18 120.000 3.000
DBH C21 C18 C3 120.000 3.000
DBH C21 C18 C15 120.000 3.000
DBH C3 C18 C15 120.000 3.000
DBH C18 C3 O3 120.000 3.000
DBH C18 C3 C6 120.000 3.000
DBH O3 C3 C6 120.000 3.000
DBH C3 O3 HO3 109.470 3.000
DBH C3 C6 O6 120.000 3.000
DBH C3 C6 C9 120.000 3.000
DBH O6 C6 C9 120.000 3.000
DBH C6 O6 HO6 109.470 3.000
DBH C6 C9 HC9 120.000 3.000
DBH C6 C9 C12 120.000 3.000
DBH HC9 C9 C12 120.000 3.000
DBH C9 C12 HC12 120.000 3.000
DBH C9 C12 C15 120.000 3.000
DBH HC12 C12 C15 120.000 3.000
DBH C12 C15 HC15 120.000 3.000
DBH C12 C15 C18 120.000 3.000
DBH HC15 C15 C18 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
DBH var_1 O9 C21 C18 C3 -0.243 20.000 1
DBH CONST_1 C21 C18 C15 C12 180.000 0.000 0
DBH CONST_2 C21 C18 C3 C6 180.000 0.000 0
DBH var_2 C18 C3 O3 HO3 -90.566 20.000 1
DBH CONST_3 C18 C3 C6 C9 0.000 0.000 0
DBH var_3 C3 C6 O6 HO6 -89.740 20.000 1
DBH CONST_4 C3 C6 C9 C12 0.000 0.000 0
DBH CONST_5 C6 C9 C12 C15 0.000 0.000 0
DBH CONST_6 C9 C12 C15 C18 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
DBH plan-1 C21 0.020
DBH plan-1 O17 0.020
DBH plan-1 O9 0.020
DBH plan-1 C18 0.020
DBH plan-2 C18 0.020
DBH plan-2 C21 0.020
DBH plan-2 C15 0.020
DBH plan-2 C3 0.020
DBH plan-2 C12 0.020
DBH plan-2 C6 0.020
DBH plan-2 C9 0.020
DBH plan-2 HC15 0.020
DBH plan-2 HC12 0.020
DBH plan-2 O3 0.020
DBH plan-2 O6 0.020
DBH plan-2 HC9 0.020
# ------------------------------------------------------
|
