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
|
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
2LP 2LP '2-ALLYLPHENOL ' non-polymer 20 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2LP
#
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
2LP O6 O OH1 0.000 0.000 0.000 0.000
2LP HO6 H H 0.000 0.406 -0.872 0.099
2LP C2 C CR6 0.000 -1.169 0.035 0.691
2LP C5 C CR16 0.000 -1.179 0.437 2.019
2LP HC5 H H 0.000 -0.254 0.723 2.506
2LP C8 C CR16 0.000 -2.367 0.472 2.721
2LP HC8 H H 0.000 -2.375 0.786 3.757
2LP C7 C CR16 0.000 -3.547 0.105 2.101
2LP HC7 H H 0.000 -4.479 0.132 2.653
2LP C3 C CR16 0.000 -3.540 -0.297 0.778
2LP HC3 H H 0.000 -4.465 -0.588 0.296
2LP C1 C CR6 0.000 -2.355 -0.327 0.071
2LP C4 C CH2 0.000 -2.349 -0.766 -1.370
2LP HC41 H H 0.000 -3.152 -1.487 -1.533
2LP HC42 H H 0.000 -1.389 -1.232 -1.603
2LP C13 C C1 0.000 -2.557 0.431 -2.261
2LP H13 H H 0.000 -3.455 1.018 -2.173
2LP C14 C C2 0.000 -1.645 0.757 -3.143
2LP H142 H H 0.000 -0.750 0.169 -3.230
2LP H141 H H 0.000 -1.797 1.612 -3.777
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
2LP O6 n/a C2 START
2LP HO6 O6 . .
2LP C2 O6 C5 .
2LP C5 C2 C8 .
2LP HC5 C5 . .
2LP C8 C5 C7 .
2LP HC8 C8 . .
2LP C7 C8 C3 .
2LP HC7 C7 . .
2LP C3 C7 C1 .
2LP HC3 C3 . .
2LP C1 C3 C4 .
2LP C4 C1 C13 .
2LP HC41 C4 . .
2LP HC42 C4 . .
2LP C13 C4 C14 .
2LP H13 C13 . .
2LP C14 C13 H141 .
2LP H142 C14 . .
2LP H141 C14 . END
2LP 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
2LP C1 C2 double 1.487 0.020
2LP C1 C3 single 1.390 0.020
2LP C4 C1 single 1.511 0.020
2LP C5 C2 single 1.390 0.020
2LP C2 O6 single 1.362 0.020
2LP C3 C7 double 1.390 0.020
2LP HC3 C3 single 1.083 0.020
2LP C13 C4 single 1.510 0.020
2LP HC41 C4 single 1.092 0.020
2LP HC42 C4 single 1.092 0.020
2LP C8 C5 double 1.390 0.020
2LP HC5 C5 single 1.083 0.020
2LP HO6 O6 single 0.967 0.020
2LP C7 C8 single 1.390 0.020
2LP HC7 C7 single 1.083 0.020
2LP HC8 C8 single 1.083 0.020
2LP C14 C13 double 1.320 0.020
2LP H13 C13 single 1.077 0.020
2LP H141 C14 single 1.077 0.020
2LP H142 C14 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
2LP HO6 O6 C2 109.470 3.000
2LP O6 C2 C5 120.000 3.000
2LP O6 C2 C1 120.000 3.000
2LP C5 C2 C1 120.000 3.000
2LP C2 C5 HC5 120.000 3.000
2LP C2 C5 C8 120.000 3.000
2LP HC5 C5 C8 120.000 3.000
2LP C5 C8 HC8 120.000 3.000
2LP C5 C8 C7 120.000 3.000
2LP HC8 C8 C7 120.000 3.000
2LP C8 C7 HC7 120.000 3.000
2LP C8 C7 C3 120.000 3.000
2LP HC7 C7 C3 120.000 3.000
2LP C7 C3 HC3 120.000 3.000
2LP C7 C3 C1 120.000 3.000
2LP HC3 C3 C1 120.000 3.000
2LP C3 C1 C4 120.000 3.000
2LP C3 C1 C2 120.000 3.000
2LP C4 C1 C2 120.000 3.000
2LP C1 C4 HC41 109.470 3.000
2LP C1 C4 HC42 109.470 3.000
2LP C1 C4 C13 109.470 3.000
2LP HC41 C4 HC42 107.900 3.000
2LP HC41 C4 C13 109.470 3.000
2LP HC42 C4 C13 109.470 3.000
2LP C4 C13 H13 120.000 3.000
2LP C4 C13 C14 120.000 3.000
2LP H13 C13 C14 120.000 3.000
2LP C13 C14 H142 120.000 3.000
2LP C13 C14 H141 120.000 3.000
2LP H142 C14 H141 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
2LP var_1 HO6 O6 C2 C5 89.940 20.000 1
2LP CONST_1 O6 C2 C5 C8 180.000 0.000 0
2LP CONST_2 C2 C5 C8 C7 0.000 0.000 0
2LP CONST_3 C5 C8 C7 C3 0.000 0.000 0
2LP CONST_4 C8 C7 C3 C1 0.000 0.000 0
2LP CONST_5 C7 C3 C1 C4 180.000 0.000 0
2LP CONST_6 C3 C1 C2 O6 180.000 0.000 0
2LP var_2 C3 C1 C4 C13 90.007 20.000 2
2LP var_3 C1 C4 C13 C14 119.950 20.000 1
2LP CONST_7 C4 C13 C14 H141 -179.927 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
2LP plan-1 C1 0.020
2LP plan-1 C2 0.020
2LP plan-1 C3 0.020
2LP plan-1 C4 0.020
2LP plan-1 C5 0.020
2LP plan-1 C7 0.020
2LP plan-1 C8 0.020
2LP plan-1 O6 0.020
2LP plan-1 HC3 0.020
2LP plan-1 HC5 0.020
2LP plan-1 HC7 0.020
2LP plan-1 HC8 0.020
2LP plan-2 C13 0.020
2LP plan-2 C4 0.020
2LP plan-2 C14 0.020
2LP plan-2 H13 0.020
2LP plan-2 H141 0.020
2LP plan-2 H142 0.020
# ------------------------------------------------------
|
