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
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
|
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
PSY PSY 'phenyl ethenesulfonate ' non-polymer 20 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSY
#
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
PSY O3 O OS 0.000 0.000 0.000 0.000
PSY S S ST 0.000 -1.315 0.335 -0.424
PSY O2 O OS 0.000 -1.580 1.219 -1.504
PSY C7 C C1 0.000 -2.114 -1.186 -0.815
PSY H7 H H 0.000 -2.070 -2.010 -0.124
PSY C8 C C2 0.000 -2.760 -1.313 -1.947
PSY H8A H H 0.000 -3.247 -2.242 -2.182
PSY H8 H H 0.000 -2.802 -0.488 -2.634
PSY O1 O O2 0.000 -2.022 0.917 0.792
PSY C6 C CR6 0.000 -1.720 0.291 1.960
PSY C4 C CR16 0.000 -2.490 -0.777 2.396
PSY H4 H H 0.000 -3.330 -1.116 1.803
PSY C2 C CR16 0.000 -2.185 -1.408 3.586
PSY H2 H H 0.000 -2.786 -2.241 3.927
PSY C5 C CR16 0.000 -0.649 0.730 2.727
PSY H5 H H 0.000 -0.054 1.572 2.395
PSY C3 C CR16 0.000 -0.344 0.093 3.913
PSY H3 H H 0.000 0.496 0.429 4.508
PSY C1 C CR16 0.000 -1.111 -0.975 4.343
PSY H1 H H 0.000 -0.870 -1.474 5.273
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
PSY O3 n/a S START
PSY S O3 O1 .
PSY O2 S . .
PSY C7 S C8 .
PSY H7 C7 . .
PSY C8 C7 H8 .
PSY H8A C8 . .
PSY H8 C8 . .
PSY O1 S C6 .
PSY C6 O1 C5 .
PSY C4 C6 C2 .
PSY H4 C4 . .
PSY C2 C4 H2 .
PSY H2 C2 . .
PSY C5 C6 C3 .
PSY H5 C5 . .
PSY C3 C5 C1 .
PSY H3 C3 . .
PSY C1 C3 H1 .
PSY H1 C1 . END
PSY 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
PSY C1 C3 double 1.390 0.020
PSY C1 C2 single 1.390 0.020
PSY H1 C1 single 1.083 0.020
PSY C2 C4 double 1.390 0.020
PSY H2 C2 single 1.083 0.020
PSY C3 C5 single 1.390 0.020
PSY H3 C3 single 1.083 0.020
PSY C4 C6 single 1.390 0.020
PSY H4 C4 single 1.083 0.020
PSY C5 C6 double 1.390 0.020
PSY H5 C5 single 1.083 0.020
PSY C6 O1 single 1.370 0.020
PSY O1 S single 1.535 0.020
PSY S O3 double 1.436 0.020
PSY C7 S single 1.565 0.020
PSY O2 S double 1.436 0.020
PSY C8 C7 double 1.320 0.020
PSY H7 C7 single 1.077 0.020
PSY H8 C8 single 1.077 0.020
PSY H8A C8 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
PSY O3 S O2 109.500 3.000
PSY O3 S C7 109.500 3.000
PSY O3 S O1 109.500 3.000
PSY O2 S C7 109.500 3.000
PSY O2 S O1 109.500 3.000
PSY C7 S O1 109.500 3.000
PSY S C7 H7 120.000 3.000
PSY S C7 C8 120.000 3.000
PSY H7 C7 C8 120.000 3.000
PSY C7 C8 H8A 120.000 3.000
PSY C7 C8 H8 120.000 3.000
PSY H8A C8 H8 120.000 3.000
PSY S O1 C6 120.000 3.000
PSY O1 C6 C4 120.000 3.000
PSY O1 C6 C5 120.000 3.000
PSY C4 C6 C5 120.000 3.000
PSY C6 C4 H4 120.000 3.000
PSY C6 C4 C2 120.000 3.000
PSY H4 C4 C2 120.000 3.000
PSY C4 C2 H2 120.000 3.000
PSY C4 C2 C1 120.000 3.000
PSY H2 C2 C1 120.000 3.000
PSY C6 C5 H5 120.000 3.000
PSY C6 C5 C3 120.000 3.000
PSY H5 C5 C3 120.000 3.000
PSY C5 C3 H3 120.000 3.000
PSY C5 C3 C1 120.000 3.000
PSY H3 C3 C1 120.000 3.000
PSY C3 C1 H1 120.000 3.000
PSY C3 C1 C2 120.000 3.000
PSY 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
PSY var_1 O3 S C7 C8 -131.478 20.000 1
PSY CONST_1 S C7 C8 H8 -0.001 0.000 0
PSY var_2 O3 S O1 C6 -38.580 20.000 1
PSY var_3 S O1 C6 C5 90.000 20.000 1
PSY CONST_2 O1 C6 C4 C2 180.000 0.000 0
PSY CONST_3 C6 C4 C2 C1 0.000 0.000 0
PSY CONST_4 O1 C6 C5 C3 180.000 0.000 0
PSY CONST_5 C6 C5 C3 C1 0.000 0.000 0
PSY CONST_6 C5 C3 C1 C2 0.000 0.000 0
PSY CONST_7 C3 C1 C2 C4 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
PSY chir_01 S O1 O2 O3 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
PSY plan-1 C1 0.020
PSY plan-1 C2 0.020
PSY plan-1 C3 0.020
PSY plan-1 H1 0.020
PSY plan-1 C4 0.020
PSY plan-1 C5 0.020
PSY plan-1 C6 0.020
PSY plan-1 H2 0.020
PSY plan-1 H3 0.020
PSY plan-1 H4 0.020
PSY plan-1 H5 0.020
PSY plan-1 O1 0.020
PSY plan-2 C7 0.020
PSY plan-2 S 0.020
PSY plan-2 C8 0.020
PSY plan-2 H7 0.020
PSY plan-2 H8 0.020
PSY plan-2 H8A 0.020
# ------------------------------------------------------
|
