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
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
|
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
SSB SSB '3-BUTYLTHIOLANE 1-OXIDE ' non-polymer 26 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SSB
#
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
SSB O6 O O 0.000 0.000 0.000 0.000
SSB S1 S S3 0.000 -1.169 -0.726 -0.354
SSB C5 C CH2 0.000 -2.120 0.219 -1.623
SSB H51 H H 0.000 -1.928 -0.115 -2.645
SSB H52 H H 0.000 -1.972 1.299 -1.560
SSB C4 C CH2 0.000 -3.572 -0.128 -1.230
SSB H41 H H 0.000 -3.906 -0.924 -1.900
SSB H42 H H 0.000 -4.175 0.767 -1.402
SSB C3 C CH1 0.000 -3.731 -0.579 0.214
SSB H3 H H 0.000 -4.158 -1.591 0.221
SSB C2 C CH2 0.000 -2.405 -0.597 1.008
SSB H22 H H 0.000 -2.310 -1.460 1.670
SSB H21 H H 0.000 -2.229 0.318 1.576
SSB C7 C CH2 0.000 -4.706 0.367 0.917
SSB H71 H H 0.000 -5.657 0.374 0.380
SSB H72 H H 0.000 -4.289 1.376 0.927
SSB C8 C CH2 0.000 -4.933 -0.108 2.352
SSB H81 H H 0.000 -3.981 -0.114 2.887
SSB H82 H H 0.000 -5.348 -1.118 2.339
SSB C9 C CH2 0.000 -5.908 0.837 3.055
SSB H91 H H 0.000 -6.859 0.843 2.517
SSB H92 H H 0.000 -5.491 1.847 3.066
SSB C10 C CH3 0.000 -6.136 0.362 4.491
SSB H103 H H 0.000 -6.540 -0.618 4.483
SSB H102 H H 0.000 -5.214 0.357 5.015
SSB H101 H H 0.000 -6.812 1.016 4.980
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
SSB O6 n/a S1 START
SSB S1 O6 C5 .
SSB C5 S1 C4 .
SSB H51 C5 . .
SSB H52 C5 . .
SSB C4 C5 C3 .
SSB H41 C4 . .
SSB H42 C4 . .
SSB C3 C4 C7 .
SSB H3 C3 . .
SSB C2 C3 H21 .
SSB H22 C2 . .
SSB H21 C2 . .
SSB C7 C3 C8 .
SSB H71 C7 . .
SSB H72 C7 . .
SSB C8 C7 C9 .
SSB H81 C8 . .
SSB H82 C8 . .
SSB C9 C8 C10 .
SSB H91 C9 . .
SSB H92 C9 . .
SSB C10 C9 H101 .
SSB H103 C10 . .
SSB H102 C10 . .
SSB H101 C10 . END
SSB S1 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
SSB S1 C2 single 1.707 0.020
SSB C5 S1 single 1.707 0.020
SSB S1 O6 double 1.480 0.020
SSB C2 C3 single 1.524 0.020
SSB H21 C2 single 1.092 0.020
SSB H22 C2 single 1.092 0.020
SSB C3 C4 single 1.524 0.020
SSB C7 C3 single 1.524 0.020
SSB H3 C3 single 1.099 0.020
SSB C4 C5 single 1.524 0.020
SSB H41 C4 single 1.092 0.020
SSB H42 C4 single 1.092 0.020
SSB H51 C5 single 1.092 0.020
SSB H52 C5 single 1.092 0.020
SSB C8 C7 single 1.524 0.020
SSB H71 C7 single 1.092 0.020
SSB H72 C7 single 1.092 0.020
SSB C9 C8 single 1.524 0.020
SSB H81 C8 single 1.092 0.020
SSB H82 C8 single 1.092 0.020
SSB C10 C9 single 1.513 0.020
SSB H91 C9 single 1.092 0.020
SSB H92 C9 single 1.092 0.020
SSB H101 C10 single 1.059 0.020
SSB H102 C10 single 1.059 0.020
SSB H103 C10 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
SSB O6 S1 C5 109.503 3.000
SSB O6 S1 C2 109.425 3.000
SSB C5 S1 C2 97.271 3.000
SSB S1 C5 H51 109.500 3.000
SSB S1 C5 H52 109.500 3.000
SSB S1 C5 C4 109.500 3.000
SSB H51 C5 H52 107.900 3.000
SSB H51 C5 C4 109.470 3.000
SSB H52 C5 C4 109.470 3.000
SSB C5 C4 H41 109.470 3.000
SSB C5 C4 H42 109.470 3.000
SSB C5 C4 C3 111.000 3.000
SSB H41 C4 H42 107.900 3.000
SSB H41 C4 C3 109.470 3.000
SSB H42 C4 C3 109.470 3.000
SSB C4 C3 H3 108.340 3.000
SSB C4 C3 C2 109.470 3.000
SSB C4 C3 C7 109.470 3.000
SSB H3 C3 C2 108.340 3.000
SSB H3 C3 C7 108.340 3.000
SSB C2 C3 C7 109.470 3.000
SSB C3 C2 H22 109.470 3.000
SSB C3 C2 H21 109.470 3.000
SSB C3 C2 S1 109.500 3.000
SSB H22 C2 H21 107.900 3.000
SSB H22 C2 S1 109.500 3.000
SSB H21 C2 S1 109.500 3.000
SSB C3 C7 H71 109.470 3.000
SSB C3 C7 H72 109.470 3.000
SSB C3 C7 C8 111.000 3.000
SSB H71 C7 H72 107.900 3.000
SSB H71 C7 C8 109.470 3.000
SSB H72 C7 C8 109.470 3.000
SSB C7 C8 H81 109.470 3.000
SSB C7 C8 H82 109.470 3.000
SSB C7 C8 C9 111.000 3.000
SSB H81 C8 H82 107.900 3.000
SSB H81 C8 C9 109.470 3.000
SSB H82 C8 C9 109.470 3.000
SSB C8 C9 H91 109.470 3.000
SSB C8 C9 H92 109.470 3.000
SSB C8 C9 C10 111.000 3.000
SSB H91 C9 H92 107.900 3.000
SSB H91 C9 C10 109.470 3.000
SSB H92 C9 C10 109.470 3.000
SSB C9 C10 H103 109.470 3.000
SSB C9 C10 H102 109.470 3.000
SSB C9 C10 H101 109.470 3.000
SSB H103 C10 H102 109.470 3.000
SSB H103 C10 H101 109.470 3.000
SSB H102 C10 H101 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
SSB var_1 O6 S1 C2 C3 150.000 20.000 1
SSB var_2 O6 S1 C5 C4 -150.000 20.000 1
SSB var_3 S1 C5 C4 C3 30.000 20.000 3
SSB var_4 C5 C4 C3 C7 120.000 20.000 3
SSB var_5 C4 C3 C2 S1 -30.000 20.000 3
SSB var_6 C4 C3 C7 C8 177.268 20.000 3
SSB var_7 C3 C7 C8 C9 -179.961 20.000 3
SSB var_8 C7 C8 C9 C10 179.988 20.000 3
SSB var_9 C8 C9 C10 H101 -179.971 20.000 3
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
SSB chir_01 S1 C2 C5 O6 negativ
SSB chir_02 C3 C2 C4 C7 positiv
# ------------------------------------------------------
|
