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
|
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
PZA PZA 'PYRAZINE-2-CARBOXAMIDE ' non-polymer 14 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PZA
#
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
PZA O O O 0.000 0.000 0.000 0.000
PZA C C C 0.000 -0.634 0.000 -1.037
PZA N1 N NH2 0.000 0.010 -0.001 -2.220
PZA H2 H H 0.000 -0.514 -0.001 -3.087
PZA H1 H H 0.000 1.022 -0.002 -2.251
PZA C4 C CR6 0.000 -2.116 0.000 -0.998
PZA N3 N NRD6 0.000 -2.811 0.004 -2.132
PZA C1 C CR16 0.000 -4.129 -0.001 -2.094
PZA H3 H H 0.000 -4.696 -0.006 -3.016
PZA C3 C CR16 0.000 -2.782 0.000 0.225
PZA H4 H H 0.000 -2.219 0.000 1.151
PZA N2 N NRD6 0.000 -4.103 0.000 0.253
PZA C2 C CR16 0.000 -4.790 0.000 -0.874
PZA H5 H H 0.000 -5.873 0.001 -0.847
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
PZA O n/a C START
PZA C O C4 .
PZA N1 C H1 .
PZA H2 N1 . .
PZA H1 N1 . .
PZA C4 C C3 .
PZA N3 C4 C1 .
PZA C1 N3 H3 .
PZA H3 C1 . .
PZA C3 C4 N2 .
PZA H4 C3 . .
PZA N2 C3 C2 .
PZA C2 N2 H5 .
PZA H5 C2 . END
PZA 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
PZA N1 C single 1.332 0.020
PZA C O double 1.220 0.020
PZA C4 C single 1.500 0.020
PZA H1 N1 single 1.010 0.020
PZA H2 N1 single 1.010 0.020
PZA C1 C2 double 1.390 0.020
PZA C1 N3 single 1.337 0.020
PZA H3 C1 single 1.083 0.020
PZA C2 N2 single 1.337 0.020
PZA H5 C2 single 1.083 0.020
PZA N2 C3 double 1.337 0.020
PZA C3 C4 single 1.390 0.020
PZA H4 C3 single 1.083 0.020
PZA N3 C4 double 1.350 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
PZA O C N1 123.000 3.000
PZA O C C4 120.500 3.000
PZA N1 C C4 120.000 3.000
PZA C N1 H2 120.000 3.000
PZA C N1 H1 120.000 3.000
PZA H2 N1 H1 120.000 3.000
PZA C C4 N3 120.000 3.000
PZA C C4 C3 120.000 3.000
PZA N3 C4 C3 120.000 3.000
PZA C4 N3 C1 120.000 3.000
PZA N3 C1 H3 120.000 3.000
PZA N3 C1 C2 120.000 3.000
PZA H3 C1 C2 120.000 3.000
PZA C4 C3 H4 120.000 3.000
PZA C4 C3 N2 120.000 3.000
PZA H4 C3 N2 120.000 3.000
PZA C3 N2 C2 120.000 3.000
PZA N2 C2 H5 120.000 3.000
PZA N2 C2 C1 120.000 3.000
PZA H5 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
PZA CONST_1 O C N1 H1 0.000 0.000 0
PZA var_1 O C C4 C3 0.000 20.000 1
PZA CONST_2 C C4 N3 C1 180.000 0.000 0
PZA CONST_3 C4 N3 C1 C2 0.000 0.000 0
PZA CONST_4 N3 C1 C2 N2 0.000 0.000 0
PZA CONST_5 C C4 C3 N2 180.000 0.000 0
PZA CONST_6 C4 C3 N2 C2 0.000 0.000 0
PZA CONST_7 C3 N2 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
PZA plan-1 C 0.020
PZA plan-1 N1 0.020
PZA plan-1 O 0.020
PZA plan-1 C4 0.020
PZA plan-1 H2 0.020
PZA plan-1 H1 0.020
PZA plan-2 N1 0.020
PZA plan-2 C 0.020
PZA plan-2 H1 0.020
PZA plan-2 H2 0.020
PZA plan-3 C1 0.020
PZA plan-3 C2 0.020
PZA plan-3 N3 0.020
PZA plan-3 H3 0.020
PZA plan-3 N2 0.020
PZA plan-3 C3 0.020
PZA plan-3 C4 0.020
PZA plan-3 H5 0.020
PZA plan-3 H4 0.020
PZA plan-3 C 0.020
# ------------------------------------------------------
|
