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
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
|
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
NFZ NFZ 'NITROFURAZONE ' non-polymer 20 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NFZ
#
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
NFZ O2 O O -1.000 0.000 0.000 0.000
NFZ N1 N N 1.000 -1.212 0.515 0.000
NFZ O1 O O 0.000 -1.372 1.821 0.000
NFZ C1 C CR5 0.000 -2.399 -0.379 0.000
NFZ C2 C CR15 0.000 -2.349 -1.776 -0.001
NFZ H2 H H 0.000 -1.451 -2.383 -0.005
NFZ C4 C CR15 0.000 -3.631 -2.238 0.004
NFZ H4 H H 0.000 -3.952 -3.272 0.010
NFZ O3 O O2 0.000 -3.669 0.034 -0.001
NFZ C3 C CR5 0.000 -4.492 -1.039 -0.001
NFZ C5 C C1 0.000 -5.872 -1.018 -0.001
NFZ H5 H H 0.000 -6.425 -1.942 -0.001
NFZ N2 N N 0.000 -6.524 0.153 -0.001
NFZ N3 N NH1 0.000 -7.813 0.173 -0.001
NFZ HN3 H H 0.000 -8.332 -0.694 -0.002
NFZ C6 C C 0.000 -8.470 1.350 0.000
NFZ O4 O O 0.000 -9.684 1.369 0.000
NFZ N4 N NH2 0.000 -7.778 2.507 0.001
NFZ HN42 H H 0.000 -6.765 2.496 0.001
NFZ HN41 H H 0.000 -8.266 3.394 0.002
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
NFZ O2 n/a N1 START
NFZ N1 O2 C1 .
NFZ O1 N1 . .
NFZ C1 N1 O3 .
NFZ C2 C1 C4 .
NFZ H2 C2 . .
NFZ C4 C2 H4 .
NFZ H4 C4 . .
NFZ O3 C1 C3 .
NFZ C3 O3 C5 .
NFZ C5 C3 N2 .
NFZ H5 C5 . .
NFZ N2 C5 N3 .
NFZ N3 N2 C6 .
NFZ HN3 N3 . .
NFZ C6 N3 N4 .
NFZ O4 C6 . .
NFZ N4 C6 HN41 .
NFZ HN42 N4 . .
NFZ HN41 N4 . END
NFZ C3 C4 . 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
NFZ O4 C6 double 1.220 0.020
NFZ N4 C6 single 1.332 0.020
NFZ C6 N3 single 1.330 0.020
NFZ HN41 N4 single 1.010 0.020
NFZ HN42 N4 single 1.010 0.020
NFZ N3 N2 single 1.320 0.020
NFZ HN3 N3 single 1.010 0.020
NFZ N2 C5 double 1.260 0.020
NFZ C5 C3 single 1.483 0.020
NFZ H5 C5 single 1.077 0.020
NFZ C3 C4 double 1.387 0.020
NFZ C3 O3 single 1.370 0.020
NFZ C4 C2 single 1.380 0.020
NFZ H4 C4 single 1.083 0.020
NFZ C2 C1 double 1.387 0.020
NFZ H2 C2 single 1.083 0.020
NFZ O3 C1 single 1.370 0.020
NFZ C1 N1 single 1.365 0.020
NFZ O1 N1 double 1.220 0.020
NFZ N1 O2 single 1.400 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
NFZ O2 N1 O1 120.000 3.000
NFZ O2 N1 C1 120.000 3.000
NFZ O1 N1 C1 120.000 3.000
NFZ N1 C1 C2 108.000 3.000
NFZ N1 C1 O3 108.000 3.000
NFZ C2 C1 O3 108.000 3.000
NFZ C1 C2 H2 126.000 3.000
NFZ C1 C2 C4 108.000 3.000
NFZ H2 C2 C4 126.000 3.000
NFZ C2 C4 H4 126.000 3.000
NFZ C2 C4 C3 108.000 3.000
NFZ H4 C4 C3 126.000 3.000
NFZ C1 O3 C3 108.000 3.000
NFZ O3 C3 C5 108.000 3.000
NFZ O3 C3 C4 108.000 3.000
NFZ C5 C3 C4 108.000 3.000
NFZ C3 C5 H5 120.000 3.000
NFZ C3 C5 N2 120.000 3.000
NFZ H5 C5 N2 120.000 3.000
NFZ C5 N2 N3 120.000 3.000
NFZ N2 N3 HN3 120.000 3.000
NFZ N2 N3 C6 120.000 3.000
NFZ HN3 N3 C6 120.000 3.000
NFZ N3 C6 O4 123.000 3.000
NFZ N3 C6 N4 120.000 3.000
NFZ O4 C6 N4 123.000 3.000
NFZ C6 N4 HN42 120.000 3.000
NFZ C6 N4 HN41 120.000 3.000
NFZ HN42 N4 HN41 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
NFZ var_1 O2 N1 C1 O3 -179.948 20.000 1
NFZ CONST_1 N1 C1 C2 C4 180.000 0.000 0
NFZ CONST_2 C1 C2 C4 C3 0.000 0.000 0
NFZ CONST_3 N1 C1 O3 C3 180.000 0.000 0
NFZ CONST_4 C1 O3 C3 C5 180.000 0.000 0
NFZ CONST_5 O3 C3 C4 C2 0.000 0.000 0
NFZ var_2 O3 C3 C5 N2 0.000 20.000 1
NFZ CONST_6 C3 C5 N2 N3 180.000 0.000 0
NFZ var_3 C5 N2 N3 C6 179.951 20.000 1
NFZ CONST_7 N2 N3 C6 N4 0.000 0.000 0
NFZ CONST_8 N3 C6 N4 HN41 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
NFZ plan-1 C6 0.020
NFZ plan-1 O4 0.020
NFZ plan-1 N4 0.020
NFZ plan-1 N3 0.020
NFZ plan-1 HN42 0.020
NFZ plan-1 HN41 0.020
NFZ plan-1 HN3 0.020
NFZ plan-2 N4 0.020
NFZ plan-2 C6 0.020
NFZ plan-2 HN41 0.020
NFZ plan-2 HN42 0.020
NFZ plan-3 N3 0.020
NFZ plan-3 C6 0.020
NFZ plan-3 N2 0.020
NFZ plan-3 HN3 0.020
NFZ plan-4 N2 0.020
NFZ plan-4 N3 0.020
NFZ plan-4 C5 0.020
NFZ plan-4 C3 0.020
NFZ plan-4 H5 0.020
NFZ plan-4 HN3 0.020
NFZ plan-5 C3 0.020
NFZ plan-5 C5 0.020
NFZ plan-5 C4 0.020
NFZ plan-5 O3 0.020
NFZ plan-5 C2 0.020
NFZ plan-5 C1 0.020
NFZ plan-5 H4 0.020
NFZ plan-5 H2 0.020
NFZ plan-5 N1 0.020
NFZ plan-5 H5 0.020
NFZ plan-6 N1 0.020
NFZ plan-6 C1 0.020
NFZ plan-6 O1 0.020
NFZ plan-6 O2 0.020
# ------------------------------------------------------
|
