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
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
|
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
O09 O09 '(E)-2-(4-carbamimidoylbenzylideneami' non-polymer 26 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_O09
#
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
O09 O3 O OC -0.500 0.000 0.000 0.000
O09 C8 C C 0.000 -0.503 1.145 -0.001
O09 O2 O OC -0.500 0.238 2.153 -0.001
O09 C7 C CH2 0.000 -2.000 1.312 -0.001
O09 H7 H H 0.000 -2.305 1.864 -0.892
O09 H7A H H 0.000 -2.305 1.865 0.890
O09 O1 O O2 0.000 -2.622 0.024 0.001
O09 N2 N N 0.000 -4.037 0.069 0.000
O09 C6 C C1 0.000 -4.719 -1.031 0.001
O09 H6 H H 0.000 -4.210 -1.981 0.002
O09 C5 C CR6 0.000 -6.194 -0.985 0.001
O09 C4 C CR16 0.000 -6.930 -2.172 0.002
O09 H4 H H 0.000 -6.419 -3.127 0.002
O09 C3 C CR16 0.000 -8.307 -2.129 0.001
O09 H3 H H 0.000 -8.878 -3.049 0.001
O09 C9 C CR16 0.000 -6.855 0.246 -0.001
O09 H9 H H 0.000 -6.285 1.167 0.002
O09 C10 C CR16 0.000 -8.231 0.288 -0.006
O09 H10 H H 0.000 -8.743 1.242 -0.016
O09 C2 C CR6 0.000 -8.966 -0.898 0.000
O09 C1 C C 0.000 -10.446 -0.852 0.000
O09 N3 N N 0.000 -11.132 -1.960 0.002
O09 HN3 H H 0.000 -12.093 -1.944 0.002
O09 N1 N NH2 0.000 -11.097 0.362 0.005
O09 HN1A H H 0.000 -10.573 1.236 0.009
O09 HN1 H H 0.000 -12.115 0.410 0.006
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
O09 O3 n/a C8 START
O09 C8 O3 C7 .
O09 O2 C8 . .
O09 C7 C8 O1 .
O09 H7 C7 . .
O09 H7A C7 . .
O09 O1 C7 N2 .
O09 N2 O1 C6 .
O09 C6 N2 C5 .
O09 H6 C6 . .
O09 C5 C6 C9 .
O09 C4 C5 C3 .
O09 H4 C4 . .
O09 C3 C4 H3 .
O09 H3 C3 . .
O09 C9 C5 C10 .
O09 H9 C9 . .
O09 C10 C9 C2 .
O09 H10 C10 . .
O09 C2 C10 C1 .
O09 C1 C2 N1 .
O09 N3 C1 HN3 .
O09 HN3 N3 . .
O09 N1 C1 HN1 .
O09 HN1A N1 . .
O09 HN1 N1 . END
O09 C2 C3 . 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
O09 C8 O3 deloc 1.250 0.020
O09 O2 C8 deloc 1.250 0.020
O09 C7 C8 single 1.510 0.020
O09 O1 C7 single 1.426 0.020
O09 N2 O1 single 1.255 0.020
O09 C6 N2 double 1.260 0.020
O09 C5 C6 single 1.480 0.020
O09 C4 C5 double 1.390 0.020
O09 C9 C5 single 1.390 0.020
O09 C3 C4 single 1.390 0.020
O09 C10 C9 double 1.390 0.020
O09 C2 C3 double 1.390 0.020
O09 C2 C10 single 1.390 0.020
O09 C1 C2 single 1.500 0.020
O09 N1 C1 single 1.332 0.020
O09 N3 C1 double 1.260 0.020
O09 HN1 N1 single 1.010 0.020
O09 HN1A N1 single 1.010 0.020
O09 H3 C3 single 1.083 0.020
O09 HN3 N3 single 0.954 0.020
O09 H4 C4 single 1.083 0.020
O09 H6 C6 single 1.077 0.020
O09 H7 C7 single 1.092 0.020
O09 H7A C7 single 1.092 0.020
O09 H9 C9 single 1.083 0.020
O09 H10 C10 single 1.083 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
O09 O3 C8 O2 123.000 3.000
O09 O3 C8 C7 118.500 3.000
O09 O2 C8 C7 118.500 3.000
O09 C8 C7 H7 109.470 3.000
O09 C8 C7 H7A 109.470 3.000
O09 C8 C7 O1 109.470 3.000
O09 H7 C7 H7A 107.900 3.000
O09 H7 C7 O1 109.470 3.000
O09 H7A C7 O1 109.470 3.000
O09 C7 O1 N2 120.000 3.000
O09 O1 N2 C6 120.000 3.000
O09 N2 C6 H6 120.000 3.000
O09 N2 C6 C5 120.000 3.000
O09 H6 C6 C5 120.000 3.000
O09 C6 C5 C4 120.000 3.000
O09 C6 C5 C9 120.000 3.000
O09 C4 C5 C9 120.000 3.000
O09 C5 C4 H4 120.000 3.000
O09 C5 C4 C3 120.000 3.000
O09 H4 C4 C3 120.000 3.000
O09 C4 C3 H3 120.000 3.000
O09 C4 C3 C2 120.000 3.000
O09 H3 C3 C2 120.000 3.000
O09 C5 C9 H9 120.000 3.000
O09 C5 C9 C10 120.000 3.000
O09 H9 C9 C10 120.000 3.000
O09 C9 C10 H10 120.000 3.000
O09 C9 C10 C2 120.000 3.000
O09 H10 C10 C2 120.000 3.000
O09 C10 C2 C1 120.000 3.000
O09 C10 C2 C3 120.000 3.000
O09 C1 C2 C3 120.000 3.000
O09 C2 C1 N3 120.000 3.000
O09 C2 C1 N1 120.000 3.000
O09 N3 C1 N1 120.000 3.000
O09 C1 N3 HN3 120.000 3.000
O09 C1 N1 HN1A 120.000 3.000
O09 C1 N1 HN1 120.000 3.000
O09 HN1A N1 HN1 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
O09 var_1 O3 C8 C7 O1 -0.010 20.000 3
O09 var_2 C8 C7 O1 N2 -179.952 20.000 1
O09 var_3 C7 O1 N2 C6 -179.987 20.000 1
O09 CONST_1 O1 N2 C6 C5 179.953 0.000 0
O09 var_4 N2 C6 C5 C9 0.044 20.000 1
O09 CONST_2 C6 C5 C4 C3 180.000 0.000 0
O09 CONST_3 C5 C4 C3 C2 0.000 0.000 0
O09 CONST_4 C6 C5 C9 C10 180.000 0.000 0
O09 CONST_5 C5 C9 C10 C2 0.000 0.000 0
O09 CONST_6 C9 C10 C2 C1 180.000 0.000 0
O09 CONST_7 C10 C2 C3 C4 0.000 0.000 0
O09 var_5 C10 C2 C1 N1 -0.525 20.000 1
O09 CONST_8 C2 C1 N3 HN3 180.000 0.000 0
O09 CONST_9 C2 C1 N1 HN1 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
O09 plan-1 C1 0.020
O09 plan-1 N1 0.020
O09 plan-1 C2 0.020
O09 plan-1 N3 0.020
O09 plan-1 HN3 0.020
O09 plan-1 HN1A 0.020
O09 plan-1 HN1 0.020
O09 plan-2 N1 0.020
O09 plan-2 C1 0.020
O09 plan-2 HN1 0.020
O09 plan-2 HN1A 0.020
O09 plan-3 C2 0.020
O09 plan-3 C1 0.020
O09 plan-3 C3 0.020
O09 plan-3 C10 0.020
O09 plan-3 C4 0.020
O09 plan-3 C5 0.020
O09 plan-3 C9 0.020
O09 plan-3 H3 0.020
O09 plan-3 H4 0.020
O09 plan-3 C6 0.020
O09 plan-3 H9 0.020
O09 plan-3 H10 0.020
O09 plan-3 H6 0.020
O09 plan-4 N2 0.020
O09 plan-4 O1 0.020
O09 plan-4 C6 0.020
O09 plan-4 C5 0.020
O09 plan-4 H6 0.020
O09 plan-5 C8 0.020
O09 plan-5 O2 0.020
O09 plan-5 O3 0.020
O09 plan-5 C7 0.020
# ------------------------------------------------------
|
