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
|
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
TH7 TH7 '2,4-dihydroxybenzenesulfenic acid ' non-polymer 16 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TH7
#
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
TH7 O4 O OH1 0.000 0.000 0.000 0.000
TH7 H6 H H 0.000 0.859 -0.126 0.358
TH7 S1 S S2 0.000 -1.145 0.145 0.993
TH7 C3 C CR6 0.000 -2.549 0.359 -0.050
TH7 C2 C CR6 0.000 -3.273 -0.751 -0.482
TH7 O1 O OH1 0.000 -2.896 -2.001 -0.101
TH7 H51 H H 0.000 -2.271 -2.359 -0.746
TH7 C4 C CR16 0.000 -2.936 1.632 -0.441
TH7 H4 H H 0.000 -2.373 2.495 -0.107
TH7 C5 C CR16 0.000 -4.038 1.801 -1.258
TH7 H5 H H 0.000 -4.340 2.796 -1.562
TH7 C6 C CR6 0.000 -4.759 0.697 -1.689
TH7 O3 O OH1 0.000 -5.842 0.865 -2.494
TH7 HO3 H H 0.000 -6.634 0.968 -1.950
TH7 C1 C CR16 0.000 -4.377 -0.579 -1.301
TH7 H1 H H 0.000 -4.941 -1.440 -1.638
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
TH7 O4 n/a S1 START
TH7 H6 O4 . .
TH7 S1 O4 C3 .
TH7 C3 S1 C4 .
TH7 C2 C3 O1 .
TH7 O1 C2 H51 .
TH7 H51 O1 . .
TH7 C4 C3 C5 .
TH7 H4 C4 . .
TH7 C5 C4 C6 .
TH7 H5 C5 . .
TH7 C6 C5 C1 .
TH7 O3 C6 HO3 .
TH7 HO3 O3 . .
TH7 C1 C6 H1 .
TH7 H1 C1 . END
TH7 C1 C2 . 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
TH7 C1 C2 single 1.390 0.020
TH7 C1 C6 double 1.390 0.020
TH7 H1 C1 single 1.083 0.020
TH7 O1 C2 single 1.362 0.020
TH7 C3 S1 single 1.695 0.020
TH7 S1 O4 single 1.734 0.020
TH7 C2 C3 double 1.487 0.020
TH7 C4 C3 single 1.390 0.020
TH7 O3 C6 single 1.362 0.020
TH7 HO3 O3 single 0.967 0.020
TH7 C5 C4 double 1.390 0.020
TH7 H4 C4 single 1.083 0.020
TH7 C6 C5 single 1.390 0.020
TH7 H5 C5 single 1.083 0.020
TH7 H51 O1 single 0.967 0.020
TH7 H6 O4 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
TH7 H6 O4 S1 120.000 3.000
TH7 O4 S1 C3 103.005 3.000
TH7 S1 C3 C2 120.000 3.000
TH7 S1 C3 C4 120.000 3.000
TH7 C2 C3 C4 120.000 3.000
TH7 C3 C2 O1 120.000 3.000
TH7 C3 C2 C1 120.000 3.000
TH7 O1 C2 C1 120.000 3.000
TH7 C2 O1 H51 109.470 3.000
TH7 C3 C4 H4 120.000 3.000
TH7 C3 C4 C5 120.000 3.000
TH7 H4 C4 C5 120.000 3.000
TH7 C4 C5 H5 120.000 3.000
TH7 C4 C5 C6 120.000 3.000
TH7 H5 C5 C6 120.000 3.000
TH7 C5 C6 O3 120.000 3.000
TH7 C5 C6 C1 120.000 3.000
TH7 O3 C6 C1 120.000 3.000
TH7 C6 O3 HO3 109.470 3.000
TH7 C6 C1 H1 120.000 3.000
TH7 C6 C1 C2 120.000 3.000
TH7 H1 C1 C2 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
TH7 var_1 H6 O4 S1 C3 179.957 20.000 1
TH7 var_2 O4 S1 C3 C4 -90.032 20.000 1
TH7 CONST_1 S1 C3 C2 O1 0.000 0.000 0
TH7 var_3 C3 C2 O1 H51 -89.973 20.000 1
TH7 CONST_2 S1 C3 C4 C5 180.000 0.000 0
TH7 CONST_3 C3 C4 C5 C6 0.000 0.000 0
TH7 CONST_4 C4 C5 C6 C1 0.000 0.000 0
TH7 var_4 C5 C6 O3 HO3 -89.984 20.000 1
TH7 CONST_5 C5 C6 C1 C2 0.000 0.000 0
TH7 CONST_6 C6 C1 C2 C3 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
TH7 plan-1 C1 0.020
TH7 plan-1 C2 0.020
TH7 plan-1 C6 0.020
TH7 plan-1 H1 0.020
TH7 plan-1 C3 0.020
TH7 plan-1 C4 0.020
TH7 plan-1 C5 0.020
TH7 plan-1 O1 0.020
TH7 plan-1 S1 0.020
TH7 plan-1 H4 0.020
TH7 plan-1 H5 0.020
TH7 plan-1 O3 0.020
# ------------------------------------------------------
|
