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
|
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
VSO VSO 'VINYLSULPHONIC ACID ' non-polymer 10 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VSO
#
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
VSO O9 O OS 0.000 0.000 0.000 0.000
VSO S2 S ST 0.000 -1.393 -0.244 -0.120
VSO O8 O OS 0.000 -2.421 0.677 0.219
VSO O1 O OH1 0.000 -1.668 -1.492 0.705
VSO HO1 H H 0.000 -1.566 -1.438 1.649
VSO C3 C C1 0.000 -1.663 -0.659 -1.810
VSO H3 H H 0.000 -1.080 -1.438 -2.272
VSO C4 C C2 0.000 -2.572 -0.022 -2.505
VSO H42 H H 0.000 -3.151 0.756 -2.041
VSO H41 H H 0.000 -2.734 -0.279 -3.536
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
VSO O9 n/a S2 START
VSO S2 O9 C3 .
VSO O8 S2 . .
VSO O1 S2 HO1 .
VSO HO1 O1 . .
VSO C3 S2 C4 .
VSO H3 C3 . .
VSO C4 C3 H41 .
VSO H42 C4 . .
VSO H41 C4 . END
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
VSO O1 S2 single 1.635 0.020
VSO HO1 O1 single 0.967 0.020
VSO C3 S2 single 1.565 0.020
VSO O8 S2 double 1.436 0.020
VSO S2 O9 double 1.436 0.020
VSO C4 C3 double 1.320 0.020
VSO H3 C3 single 1.077 0.020
VSO H41 C4 single 1.077 0.020
VSO H42 C4 single 1.077 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
VSO O9 S2 O8 109.500 3.000
VSO O9 S2 O1 109.500 3.000
VSO O9 S2 C3 109.500 3.000
VSO O8 S2 O1 109.500 3.000
VSO O8 S2 C3 109.500 3.000
VSO O1 S2 C3 109.500 3.000
VSO S2 O1 HO1 120.000 3.000
VSO S2 C3 H3 120.000 3.000
VSO S2 C3 C4 120.000 3.000
VSO H3 C3 C4 120.000 3.000
VSO C3 C4 H42 120.000 3.000
VSO C3 C4 H41 120.000 3.000
VSO H42 C4 H41 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
VSO var_1 O9 S2 O1 HO1 67.319 20.000 1
VSO var_2 O9 S2 C3 C4 -127.433 20.000 1
VSO CONST_1 S2 C3 C4 H41 -179.950 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
VSO chir_01 S2 O1 C3 O8 negativ
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
VSO plan-1 C3 0.020
VSO plan-1 S2 0.020
VSO plan-1 C4 0.020
VSO plan-1 H3 0.020
VSO plan-1 H41 0.020
VSO plan-1 H42 0.020
# ------------------------------------------------------
|
