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
|
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
2EZ 2EZ '2-ETHYLIMIDAZOLE ' non-polymer 15 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2EZ
#
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
2EZ C7 C CH3 0.000 0.000 0.000 0.000
2EZ H71 H H 0.000 0.771 0.331 0.648
2EZ H72 H H 0.000 -0.179 -1.032 0.167
2EZ H73 H H 0.000 0.302 0.144 -1.006
2EZ C6 C CH2 0.000 -1.277 0.795 0.273
2EZ H61 H H 0.000 -1.088 1.857 0.100
2EZ H62 H H 0.000 -1.584 0.645 1.310
2EZ C2 C CR5 0.000 -2.370 0.322 -0.650
2EZ N3 N NRD5 0.000 -2.335 0.362 -1.953
2EZ C4 C CR15 0.000 -3.477 -0.143 -2.442
2EZ H4 H H 0.000 -3.732 -0.245 -3.490
2EZ C5 C CR15 0.000 -4.252 -0.502 -1.402
2EZ H5 H H 0.000 -5.241 -0.941 -1.454
2EZ N1 N NR15 0.000 -3.550 -0.207 -0.264
2EZ HN1 H H 0.000 -3.867 -0.361 0.715
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
2EZ C7 n/a C6 START
2EZ H71 C7 . .
2EZ H72 C7 . .
2EZ H73 C7 . .
2EZ C6 C7 C2 .
2EZ H61 C6 . .
2EZ H62 C6 . .
2EZ C2 C6 N3 .
2EZ N3 C2 C4 .
2EZ C4 N3 C5 .
2EZ H4 C4 . .
2EZ C5 C4 N1 .
2EZ H5 C5 . .
2EZ N1 C5 HN1 .
2EZ HN1 N1 . END
2EZ N1 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
2EZ N1 C2 single 1.340 0.020
2EZ N1 C5 single 1.350 0.020
2EZ HN1 N1 single 1.040 0.020
2EZ N3 C2 double 1.350 0.020
2EZ C2 C6 single 1.510 0.020
2EZ C4 N3 single 1.350 0.020
2EZ C5 C4 double 1.380 0.020
2EZ H4 C4 single 1.083 0.020
2EZ H5 C5 single 1.083 0.020
2EZ C6 C7 single 1.513 0.020
2EZ H61 C6 single 1.092 0.020
2EZ H62 C6 single 1.092 0.020
2EZ H71 C7 single 1.059 0.020
2EZ H72 C7 single 1.059 0.020
2EZ H73 C7 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
2EZ H71 C7 H72 109.470 3.000
2EZ H71 C7 H73 109.470 3.000
2EZ H72 C7 H73 109.470 3.000
2EZ H71 C7 C6 109.470 3.000
2EZ H72 C7 C6 109.470 3.000
2EZ H73 C7 C6 109.470 3.000
2EZ C7 C6 H61 109.470 3.000
2EZ C7 C6 H62 109.470 3.000
2EZ C7 C6 C2 109.470 3.000
2EZ H61 C6 H62 107.900 3.000
2EZ H61 C6 C2 109.470 3.000
2EZ H62 C6 C2 109.470 3.000
2EZ C6 C2 N3 126.000 3.000
2EZ C6 C2 N1 126.000 3.000
2EZ N3 C2 N1 108.000 3.000
2EZ C2 N3 C4 108.000 3.000
2EZ N3 C4 H4 126.000 3.000
2EZ N3 C4 C5 108.000 3.000
2EZ H4 C4 C5 126.000 3.000
2EZ C4 C5 H5 126.000 3.000
2EZ C4 C5 N1 108.000 3.000
2EZ H5 C5 N1 126.000 3.000
2EZ C5 N1 HN1 126.000 3.000
2EZ C5 N1 C2 108.000 3.000
2EZ HN1 N1 C2 126.000 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
2EZ var_1 H73 C7 C6 C2 60.011 20.000 3
2EZ var_2 C7 C6 C2 N3 -60.356 20.000 2
2EZ CONST_1 C6 C2 N3 C4 180.000 0.000 0
2EZ CONST_2 C2 N3 C4 C5 0.000 0.000 0
2EZ CONST_3 N3 C4 C5 N1 0.000 0.000 0
2EZ CONST_4 C4 C5 N1 C2 0.000 0.000 0
2EZ CONST_5 C5 N1 C2 C6 180.000 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
2EZ plan-1 N1 0.020
2EZ plan-1 C2 0.020
2EZ plan-1 C5 0.020
2EZ plan-1 HN1 0.020
2EZ plan-1 N3 0.020
2EZ plan-1 C4 0.020
2EZ plan-1 C6 0.020
2EZ plan-1 H4 0.020
2EZ plan-1 H5 0.020
# ------------------------------------------------------
|
