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
|
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
AC0 AC0 '1-PHENYLETHANONE ' non-polymer 17 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AC0
#
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
AC0 O1 O O 0.000 0.000 0.000 0.000
AC0 C7 C C 0.000 -0.895 0.819 0.000
AC0 C8 C CH3 0.000 -0.570 2.290 -0.005
AC0 H83 H H 0.000 -0.985 2.742 -0.869
AC0 H82 H H 0.000 -0.978 2.746 0.860
AC0 H81 H H 0.000 0.481 2.421 -0.009
AC0 C1 C CR6 0.000 -2.299 0.375 0.000
AC0 C6 C CR16 0.000 -3.333 1.316 0.006
AC0 H6 H H 0.000 -3.104 2.374 0.016
AC0 C5 C CR16 0.000 -4.645 0.892 -0.001
AC0 H5 H H 0.000 -5.447 1.620 -0.005
AC0 C4 C CR16 0.000 -4.939 -0.460 -0.002
AC0 H4 H H 0.000 -5.972 -0.787 -0.003
AC0 C3 C CR16 0.000 -3.922 -1.397 -0.001
AC0 H3 H H 0.000 -4.160 -2.454 -0.001
AC0 C2 C CR16 0.000 -2.603 -0.990 0.000
AC0 H2 H H 0.000 -1.808 -1.725 0.000
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
AC0 O1 n/a C7 START
AC0 C7 O1 C1 .
AC0 C8 C7 H81 .
AC0 H83 C8 . .
AC0 H82 C8 . .
AC0 H81 C8 . .
AC0 C1 C7 C6 .
AC0 C6 C1 C5 .
AC0 H6 C6 . .
AC0 C5 C6 C4 .
AC0 H5 C5 . .
AC0 C4 C5 C3 .
AC0 H4 C4 . .
AC0 C3 C4 C2 .
AC0 H3 C3 . .
AC0 C2 C3 H2 .
AC0 H2 C2 . END
AC0 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
AC0 C7 O1 double 1.220 0.020
AC0 C8 C7 single 1.500 0.020
AC0 C1 C7 single 1.500 0.020
AC0 H81 C8 single 1.059 0.020
AC0 H82 C8 single 1.059 0.020
AC0 H83 C8 single 1.059 0.020
AC0 C1 C2 double 1.390 0.020
AC0 C6 C1 single 1.390 0.020
AC0 C2 C3 single 1.390 0.020
AC0 H2 C2 single 1.083 0.020
AC0 C3 C4 double 1.390 0.020
AC0 H3 C3 single 1.083 0.020
AC0 C4 C5 single 1.390 0.020
AC0 H4 C4 single 1.083 0.020
AC0 C5 C6 double 1.390 0.020
AC0 H5 C5 single 1.083 0.020
AC0 H6 C6 single 1.083 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
AC0 O1 C7 C8 123.000 3.000
AC0 O1 C7 C1 120.500 3.000
AC0 C8 C7 C1 120.000 3.000
AC0 C7 C8 H83 109.470 3.000
AC0 C7 C8 H82 109.470 3.000
AC0 C7 C8 H81 109.470 3.000
AC0 H83 C8 H82 109.470 3.000
AC0 H83 C8 H81 109.470 3.000
AC0 H82 C8 H81 109.470 3.000
AC0 C7 C1 C6 120.000 3.000
AC0 C7 C1 C2 120.000 3.000
AC0 C6 C1 C2 120.000 3.000
AC0 C1 C6 H6 120.000 3.000
AC0 C1 C6 C5 120.000 3.000
AC0 H6 C6 C5 120.000 3.000
AC0 C6 C5 H5 120.000 3.000
AC0 C6 C5 C4 120.000 3.000
AC0 H5 C5 C4 120.000 3.000
AC0 C5 C4 H4 120.000 3.000
AC0 C5 C4 C3 120.000 3.000
AC0 H4 C4 C3 120.000 3.000
AC0 C4 C3 H3 120.000 3.000
AC0 C4 C3 C2 120.000 3.000
AC0 H3 C3 C2 120.000 3.000
AC0 C3 C2 H2 120.000 3.000
AC0 C3 C2 C1 120.000 3.000
AC0 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
AC0 var_1 O1 C7 C8 H81 0.046 20.000 1
AC0 var_2 O1 C7 C1 C6 179.715 20.000 1
AC0 CONST_1 C7 C1 C2 C3 180.000 0.000 0
AC0 CONST_2 C7 C1 C6 C5 180.000 0.000 0
AC0 CONST_3 C1 C6 C5 C4 0.000 0.000 0
AC0 CONST_4 C6 C5 C4 C3 0.000 0.000 0
AC0 CONST_5 C5 C4 C3 C2 0.000 0.000 0
AC0 CONST_6 C4 C3 C2 C1 0.000 0.000 0
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
AC0 plan-1 C7 0.020
AC0 plan-1 O1 0.020
AC0 plan-1 C8 0.020
AC0 plan-1 C1 0.020
AC0 plan-2 C1 0.020
AC0 plan-2 C7 0.020
AC0 plan-2 C2 0.020
AC0 plan-2 C6 0.020
AC0 plan-2 C3 0.020
AC0 plan-2 C4 0.020
AC0 plan-2 C5 0.020
AC0 plan-2 H2 0.020
AC0 plan-2 H3 0.020
AC0 plan-2 H4 0.020
AC0 plan-2 H5 0.020
AC0 plan-2 H6 0.020
# ------------------------------------------------------
|
