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
|
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
26D 26D 'PYRIDINE-2,6-DIAMINE ' non-polymer 15 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_26D
#
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
26D N2 N NH2 0.000 0.000 0.000 0.000
26D HN21 H H 0.000 0.425 0.924 0.002
26D HN22 H H 0.000 0.606 -0.816 -0.001
26D C2 C CR6 0.000 -1.382 -0.144 -0.001
26D N3 N NRD6 0.000 -1.915 -1.357 0.003
26D C4 C CR16 0.000 -2.191 0.986 0.000
26D H4 H H 0.000 -1.750 1.975 0.002
26D C6 C CR16 0.000 -3.568 0.833 -0.001
26D H6 H H 0.000 -4.221 1.698 -0.001
26D C5 C CR16 0.000 -4.092 -0.449 -0.002
26D H5 H H 0.000 -5.165 -0.602 -0.002
26D C3 C CR6 0.000 -3.228 -1.537 -0.003
26D N1 N NH2 0.000 -3.745 -2.827 -0.003
26D HN12 H H 0.000 -3.126 -3.633 -0.003
26D HN11 H H 0.000 -4.750 -2.982 -0.004
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
26D N2 n/a C2 START
26D HN21 N2 . .
26D HN22 N2 . .
26D C2 N2 C4 .
26D N3 C2 . .
26D C4 C2 C6 .
26D H4 C4 . .
26D C6 C4 C5 .
26D H6 C6 . .
26D C5 C6 C3 .
26D H5 C5 . .
26D C3 C5 N1 .
26D N1 C3 HN11 .
26D HN12 N1 . .
26D HN11 N1 . END
26D C3 N3 . 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
26D N1 C3 single 1.355 0.020
26D HN11 N1 single 1.010 0.020
26D HN12 N1 single 1.010 0.020
26D C3 N3 single 1.350 0.020
26D C3 C5 double 1.390 0.020
26D N3 C2 double 1.350 0.020
26D C5 C6 single 1.390 0.020
26D H5 C5 single 1.083 0.020
26D C6 C4 double 1.390 0.020
26D H6 C6 single 1.083 0.020
26D C4 C2 single 1.390 0.020
26D H4 C4 single 1.083 0.020
26D C2 N2 single 1.355 0.020
26D HN21 N2 single 1.010 0.020
26D HN22 N2 single 1.010 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
26D HN21 N2 HN22 120.000 3.000
26D HN21 N2 C2 120.000 3.000
26D HN22 N2 C2 120.000 3.000
26D N2 C2 N3 120.000 3.000
26D N2 C2 C4 120.000 3.000
26D N3 C2 C4 120.000 3.000
26D C2 N3 C3 120.000 3.000
26D C2 C4 H4 120.000 3.000
26D C2 C4 C6 120.000 3.000
26D H4 C4 C6 120.000 3.000
26D C4 C6 H6 120.000 3.000
26D C4 C6 C5 120.000 3.000
26D H6 C6 C5 120.000 3.000
26D C6 C5 H5 120.000 3.000
26D C6 C5 C3 120.000 3.000
26D H5 C5 C3 120.000 3.000
26D C5 C3 N1 120.000 3.000
26D C5 C3 N3 120.000 3.000
26D N1 C3 N3 120.000 3.000
26D C3 N1 HN12 120.000 3.000
26D C3 N1 HN11 120.000 3.000
26D HN12 N1 HN11 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
26D CONST_1 HN22 N2 C2 C4 -179.979 0.000 0
26D CONST_2 N2 C2 N3 C3 180.000 0.000 0
26D CONST_3 N2 C2 C4 C6 180.000 0.000 0
26D CONST_4 C2 C4 C6 C5 0.000 0.000 0
26D CONST_5 C4 C6 C5 C3 0.000 0.000 0
26D CONST_6 C6 C5 C3 N1 180.000 0.000 0
26D CONST_7 C5 C3 N3 C2 0.000 0.000 0
26D CONST_8 C5 C3 N1 HN11 0.047 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
26D plan-1 N1 0.020
26D plan-1 C3 0.020
26D plan-1 HN11 0.020
26D plan-1 HN12 0.020
26D plan-2 C3 0.020
26D plan-2 N1 0.020
26D plan-2 N3 0.020
26D plan-2 C5 0.020
26D plan-2 C6 0.020
26D plan-2 C4 0.020
26D plan-2 C2 0.020
26D plan-2 H5 0.020
26D plan-2 H6 0.020
26D plan-2 H4 0.020
26D plan-2 N2 0.020
26D plan-2 HN12 0.020
26D plan-2 HN11 0.020
26D plan-2 HN21 0.020
26D plan-2 HN22 0.020
26D plan-3 N2 0.020
26D plan-3 C2 0.020
26D plan-3 HN21 0.020
26D plan-3 HN22 0.020
# ------------------------------------------------------
|
