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
|
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
ANN ANN '4-METHOXYBENZOIC ACID ' non-polymer 18 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ANN
#
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
ANN O2 O OC -0.500 0.000 0.000 0.000
ANN C1 C C 0.000 -0.708 0.000 1.031
ANN O1 O OC -0.500 -0.169 0.000 2.160
ANN C2 C CR6 0.000 -2.178 0.000 0.916
ANN C7 C CR16 0.000 -2.783 0.000 -0.344
ANN H7 H H 0.000 -2.172 0.000 -1.238
ANN C6 C CR16 0.000 -4.155 0.000 -0.446
ANN H6 H H 0.000 -4.624 0.000 -1.423
ANN C3 C CR16 0.000 -2.972 0.000 2.067
ANN H3 H H 0.000 -2.507 -0.003 3.045
ANN C4 C CR16 0.000 -4.344 0.004 1.955
ANN H4 H H 0.000 -4.959 0.010 2.846
ANN C5 C CR6 0.000 -4.940 0.000 0.701
ANN O3 O O2 0.000 -6.293 0.000 0.595
ANN C8 C CH3 0.000 -6.811 -0.001 1.925
ANN H83 H H 0.000 -6.474 -0.866 2.436
ANN H82 H H 0.000 -6.475 0.864 2.436
ANN H81 H H 0.000 -7.870 -0.002 1.892
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
ANN O2 n/a C1 START
ANN C1 O2 C2 .
ANN O1 C1 . .
ANN C2 C1 C3 .
ANN C7 C2 C6 .
ANN H7 C7 . .
ANN C6 C7 H6 .
ANN H6 C6 . .
ANN C3 C2 C4 .
ANN H3 C3 . .
ANN C4 C3 C5 .
ANN H4 C4 . .
ANN C5 C4 O3 .
ANN O3 C5 C8 .
ANN C8 O3 H81 .
ANN H83 C8 . .
ANN H82 C8 . .
ANN H81 C8 . END
ANN C5 C6 . 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
ANN C8 O3 single 1.426 0.020
ANN H81 C8 single 1.059 0.020
ANN H82 C8 single 1.059 0.020
ANN H83 C8 single 1.059 0.020
ANN O3 C5 single 1.370 0.020
ANN C5 C6 double 1.390 0.020
ANN C5 C4 single 1.390 0.020
ANN C6 C7 single 1.390 0.020
ANN H6 C6 single 1.083 0.020
ANN C7 C2 double 1.390 0.020
ANN H7 C7 single 1.083 0.020
ANN C3 C2 single 1.390 0.020
ANN C2 C1 single 1.500 0.020
ANN C4 C3 double 1.390 0.020
ANN H3 C3 single 1.083 0.020
ANN H4 C4 single 1.083 0.020
ANN O1 C1 deloc 1.250 0.020
ANN C1 O2 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
ANN O2 C1 O1 123.000 3.000
ANN O2 C1 C2 120.000 3.000
ANN O1 C1 C2 120.000 3.000
ANN C1 C2 C7 120.000 3.000
ANN C1 C2 C3 120.000 3.000
ANN C7 C2 C3 120.000 3.000
ANN C2 C7 H7 120.000 3.000
ANN C2 C7 C6 120.000 3.000
ANN H7 C7 C6 120.000 3.000
ANN C7 C6 H6 120.000 3.000
ANN C7 C6 C5 120.000 3.000
ANN H6 C6 C5 120.000 3.000
ANN C2 C3 H3 120.000 3.000
ANN C2 C3 C4 120.000 3.000
ANN H3 C3 C4 120.000 3.000
ANN C3 C4 H4 120.000 3.000
ANN C3 C4 C5 120.000 3.000
ANN H4 C4 C5 120.000 3.000
ANN C4 C5 O3 120.000 3.000
ANN C4 C5 C6 120.000 3.000
ANN O3 C5 C6 120.000 3.000
ANN C5 O3 C8 120.000 3.000
ANN O3 C8 H83 109.470 3.000
ANN O3 C8 H82 109.470 3.000
ANN O3 C8 H81 109.470 3.000
ANN H83 C8 H82 109.470 3.000
ANN H83 C8 H81 109.470 3.000
ANN H82 C8 H81 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
ANN var_1 O2 C1 C2 C3 180.000 20.000 1
ANN CONST_1 C1 C2 C7 C6 180.000 0.000 0
ANN CONST_2 C2 C7 C6 C5 0.000 0.000 0
ANN CONST_3 C1 C2 C3 C4 180.000 0.000 0
ANN CONST_4 C2 C3 C4 C5 0.000 0.000 0
ANN CONST_5 C3 C4 C5 O3 180.000 0.000 0
ANN CONST_6 C4 C5 C6 C7 0.000 0.000 0
ANN var_2 C4 C5 O3 C8 -0.232 20.000 1
ANN var_3 C5 O3 C8 H81 -179.946 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
ANN plan-1 C5 0.020
ANN plan-1 O3 0.020
ANN plan-1 C6 0.020
ANN plan-1 C4 0.020
ANN plan-1 C7 0.020
ANN plan-1 C2 0.020
ANN plan-1 C3 0.020
ANN plan-1 H6 0.020
ANN plan-1 H7 0.020
ANN plan-1 C1 0.020
ANN plan-1 H3 0.020
ANN plan-1 H4 0.020
ANN plan-2 C1 0.020
ANN plan-2 C2 0.020
ANN plan-2 O1 0.020
ANN plan-2 O2 0.020
# ------------------------------------------------------
|
