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
|
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
266 266 '2-(propylsulfanyl)ethanol ' non-polymer 19 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_266
#
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
266 OAB O OH1 0.000 0.000 0.000 0.000
266 HAB H H 0.000 0.706 0.661 0.001
266 CAD C CH2 0.000 -1.269 0.659 0.001
266 HAD1 H H 0.000 -1.354 1.284 -0.890
266 HAD2 H H 0.000 -1.353 1.283 0.892
266 CAF C CH2 0.000 -2.386 -0.387 0.000
266 HAF1 H H 0.000 -2.298 -1.012 0.891
266 HAF2 H H 0.000 -2.298 -1.011 -0.891
266 SAG S S2 0.000 -3.996 0.449 0.001
266 CAE C CH2 0.000 -5.173 -0.933 -0.001
266 HAE1 H H 0.000 -5.016 -1.545 0.890
266 HAE2 H H 0.000 -5.015 -1.543 -0.892
266 CAC C CH2 0.000 -6.602 -0.385 -0.001
266 HAC1 H H 0.000 -6.756 0.227 -0.892
266 HAC2 H H 0.000 -6.757 0.226 0.890
266 CAA C CH3 0.000 -7.593 -1.550 -0.003
266 HAA3 H H 0.000 -7.445 -2.146 0.861
266 HAA2 H H 0.000 -8.585 -1.174 -0.003
266 HAA1 H H 0.000 -7.444 -2.144 -0.868
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
266 OAB n/a CAD START
266 HAB OAB . .
266 CAD OAB CAF .
266 HAD1 CAD . .
266 HAD2 CAD . .
266 CAF CAD SAG .
266 HAF1 CAF . .
266 HAF2 CAF . .
266 SAG CAF CAE .
266 CAE SAG CAC .
266 HAE1 CAE . .
266 HAE2 CAE . .
266 CAC CAE CAA .
266 HAC1 CAC . .
266 HAC2 CAC . .
266 CAA CAC HAA1 .
266 HAA3 CAA . .
266 HAA2 CAA . .
266 HAA1 CAA . 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
266 CAA CAC single 1.513 0.020
266 CAC CAE single 1.524 0.020
266 CAE SAG single 1.762 0.020
266 SAG CAF single 1.762 0.020
266 CAF CAD single 1.524 0.020
266 CAD OAB single 1.432 0.020
266 HAA1 CAA single 1.059 0.020
266 HAA2 CAA single 1.059 0.020
266 HAA3 CAA single 1.059 0.020
266 HAC1 CAC single 1.092 0.020
266 HAC2 CAC single 1.092 0.020
266 HAE1 CAE single 1.092 0.020
266 HAE2 CAE single 1.092 0.020
266 HAF1 CAF single 1.092 0.020
266 HAF2 CAF single 1.092 0.020
266 HAD1 CAD single 1.092 0.020
266 HAD2 CAD single 1.092 0.020
266 HAB OAB 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
266 HAB OAB CAD 109.470 3.000
266 OAB CAD HAD1 109.470 3.000
266 OAB CAD HAD2 109.470 3.000
266 OAB CAD CAF 109.470 3.000
266 HAD1 CAD HAD2 107.900 3.000
266 HAD1 CAD CAF 109.470 3.000
266 HAD2 CAD CAF 109.470 3.000
266 CAD CAF HAF1 109.470 3.000
266 CAD CAF HAF2 109.470 3.000
266 CAD CAF SAG 109.500 3.000
266 HAF1 CAF HAF2 107.900 3.000
266 HAF1 CAF SAG 109.500 3.000
266 HAF2 CAF SAG 109.500 3.000
266 CAF SAG CAE 103.001 3.000
266 SAG CAE HAE1 109.500 3.000
266 SAG CAE HAE2 109.500 3.000
266 SAG CAE CAC 109.500 3.000
266 HAE1 CAE HAE2 107.900 3.000
266 HAE1 CAE CAC 109.470 3.000
266 HAE2 CAE CAC 109.470 3.000
266 CAE CAC HAC1 109.470 3.000
266 CAE CAC HAC2 109.470 3.000
266 CAE CAC CAA 111.000 3.000
266 HAC1 CAC HAC2 107.900 3.000
266 HAC1 CAC CAA 109.470 3.000
266 HAC2 CAC CAA 109.470 3.000
266 CAC CAA HAA3 109.470 3.000
266 CAC CAA HAA2 109.470 3.000
266 CAC CAA HAA1 109.470 3.000
266 HAA3 CAA HAA2 109.470 3.000
266 HAA3 CAA HAA1 109.470 3.000
266 HAA2 CAA HAA1 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
266 var_1 HAB OAB CAD CAF -179.931 20.000 1
266 var_2 OAB CAD CAF SAG -179.991 20.000 3
266 var_3 CAD CAF SAG CAE 179.971 20.000 1
266 var_4 CAF SAG CAE CAC -179.971 20.000 1
266 var_5 SAG CAE CAC CAA 179.994 20.000 3
266 var_6 CAE CAC CAA HAA1 -60.021 20.000 3
# ------------------------------------------------------
|
