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
|
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
TOS TOS 'P-SULFINOTOLUENE ' non-polymer 18 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TOS
#
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
TOS O1S O O 0.000 0.000 0.000 0.000
TOS S S S3 0.000 -0.414 -0.018 1.358
TOS O2S O OH1 0.000 -0.316 -1.508 1.645
TOS HOS2 H H 0.000 0.544 -1.868 1.800
TOS C1 C CR6 0.000 -2.157 0.138 1.148
TOS C6 C CR16 0.000 -2.718 -0.016 -0.104
TOS H6 H H 0.000 -2.086 -0.231 -0.958
TOS C5 C CR16 0.000 -4.086 0.103 -0.268
TOS H5 H H 0.000 -4.527 -0.026 -1.249
TOS C4 C CR6 0.000 -4.890 0.387 0.819
TOS C C CH3 0.000 -6.380 0.521 0.639
TOS H3A H H 0.000 -6.696 -0.093 -0.164
TOS H2A H H 0.000 -6.871 0.220 1.528
TOS H1 H H 0.000 -6.620 1.531 0.428
TOS C3 C CR16 0.000 -4.328 0.540 2.072
TOS H3 H H 0.000 -4.959 0.757 2.926
TOS C2 C CR16 0.000 -2.961 0.417 2.236
TOS H2 H H 0.000 -2.520 0.539 3.218
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
TOS O1S n/a S START
TOS S O1S C1 .
TOS O2S S HOS2 .
TOS HOS2 O2S . .
TOS C1 S C6 .
TOS C6 C1 C5 .
TOS H6 C6 . .
TOS C5 C6 C4 .
TOS H5 C5 . .
TOS C4 C5 C3 .
TOS C C4 H1 .
TOS H3A C . .
TOS H2A C . .
TOS H1 C . .
TOS C3 C4 C2 .
TOS H3 C3 . .
TOS C2 C3 H2 .
TOS H2 C2 . END
TOS 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
TOS S O1S double 1.480 0.020
TOS O2S S single 1.679 0.020
TOS C1 S single 1.640 0.020
TOS HOS2 O2S single 0.967 0.020
TOS C1 C2 double 1.390 0.020
TOS C6 C1 single 1.390 0.020
TOS C2 C3 single 1.390 0.020
TOS H2 C2 single 1.083 0.020
TOS C3 C4 double 1.390 0.020
TOS H3 C3 single 1.083 0.020
TOS C4 C5 single 1.390 0.020
TOS C C4 single 1.506 0.020
TOS C5 C6 double 1.390 0.020
TOS H5 C5 single 1.083 0.020
TOS H6 C6 single 1.083 0.020
TOS H1 C single 1.059 0.020
TOS H2A C single 1.059 0.020
TOS H3A C single 1.059 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
TOS O1S S O2S 100.021 3.000
TOS O1S S C1 99.991 3.000
TOS O2S S C1 99.983 3.000
TOS S O2S HOS2 120.000 3.000
TOS S C1 C6 120.000 3.000
TOS S C1 C2 120.000 3.000
TOS C6 C1 C2 120.000 3.000
TOS C1 C6 H6 120.000 3.000
TOS C1 C6 C5 120.000 3.000
TOS H6 C6 C5 120.000 3.000
TOS C6 C5 H5 120.000 3.000
TOS C6 C5 C4 120.000 3.000
TOS H5 C5 C4 120.000 3.000
TOS C5 C4 C 120.000 3.000
TOS C5 C4 C3 120.000 3.000
TOS C C4 C3 120.000 3.000
TOS C4 C H3A 109.470 3.000
TOS C4 C H2A 109.470 3.000
TOS C4 C H1 109.470 3.000
TOS H3A C H2A 109.470 3.000
TOS H3A C H1 109.470 3.000
TOS H2A C H1 109.470 3.000
TOS C4 C3 H3 120.000 3.000
TOS C4 C3 C2 120.000 3.000
TOS H3 C3 C2 120.000 3.000
TOS C3 C2 H2 120.000 3.000
TOS C3 C2 C1 120.000 3.000
TOS H2 C2 C1 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
TOS var_1 O1S S O2S HOS2 77.851 20.000 1
TOS var_2 O1S S C1 C6 12.082 20.000 1
TOS CONST_1 S C1 C2 C3 180.000 0.000 0
TOS CONST_2 S C1 C6 C5 180.000 0.000 0
TOS CONST_3 C1 C6 C5 C4 0.000 0.000 0
TOS CONST_4 C6 C5 C4 C3 0.000 0.000 0
TOS var_3 C5 C4 C H1 -90.279 20.000 1
TOS CONST_5 C5 C4 C3 C2 0.000 0.000 0
TOS CONST_6 C4 C3 C2 C1 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
TOS chir_01 S O1S O2S C1 positiv
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
TOS plan-1 C1 0.020
TOS plan-1 S 0.020
TOS plan-1 C2 0.020
TOS plan-1 C6 0.020
TOS plan-1 C3 0.020
TOS plan-1 C4 0.020
TOS plan-1 C5 0.020
TOS plan-1 H2 0.020
TOS plan-1 H3 0.020
TOS plan-1 C 0.020
TOS plan-1 H5 0.020
TOS plan-1 H6 0.020
# ------------------------------------------------------
|
