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
236
237
238
239
240
241
242
243
244
245
246
247
|
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
OA3 OA3 '4-amino-7,7-dimethyl-7,8-dihydroquin' non-polymer 27 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OA3
#
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
OA3 O8 O O 0.000 0.000 0.000 0.000
OA3 C3 C C 0.000 -0.931 0.737 -0.250
OA3 C1 C CR6 0.000 -2.319 0.271 -0.150
OA3 C4 C CR6 0.000 -2.610 -1.097 0.021
OA3 N10 N NH2 0.000 -1.600 -2.032 0.080
OA3 H102 H H 0.000 -0.646 -1.772 -0.147
OA3 H101 H H 0.000 -1.801 -2.988 0.351
OA3 N9 N NRD6 0.000 -3.887 -1.464 0.117
OA3 C12 C CR16 0.000 -4.849 -0.567 0.058
OA3 H12 H H 0.000 -5.876 -0.900 0.141
OA3 N6 N NRD6 0.000 -4.612 0.722 -0.098
OA3 C2 C CR6 0.000 -3.376 1.183 -0.204
OA3 C5 C CH2 0.000 -3.138 2.655 -0.385
OA3 H51C H H 0.000 -3.870 3.203 0.212
OA3 H52C H H 0.000 -3.272 2.903 -1.440
OA3 C11 C CT 0.000 -1.727 3.043 0.055
OA3 C40 C CH3 0.000 -1.586 2.829 1.563
OA3 H403 H H 0.000 -2.292 3.430 2.074
OA3 H402 H H 0.000 -1.758 1.809 1.794
OA3 H401 H H 0.000 -0.608 3.098 1.869
OA3 C38 C CH3 0.000 -1.477 4.516 -0.276
OA3 H383 H H 0.000 -2.183 5.119 0.234
OA3 H382 H H 0.000 -0.499 4.786 0.028
OA3 H381 H H 0.000 -1.575 4.666 -1.320
OA3 C7 C CH2 0.000 -0.703 2.171 -0.684
OA3 H72C H H 0.000 0.314 2.474 -0.425
OA3 H71C H H 0.000 -0.842 2.252 -1.764
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
OA3 O8 n/a C3 START
OA3 C3 O8 C1 .
OA3 C1 C3 C2 .
OA3 C4 C1 N9 .
OA3 N10 C4 H101 .
OA3 H102 N10 . .
OA3 H101 N10 . .
OA3 N9 C4 C12 .
OA3 C12 N9 N6 .
OA3 H12 C12 . .
OA3 N6 C12 . .
OA3 C2 C1 C5 .
OA3 C5 C2 C11 .
OA3 H51C C5 . .
OA3 H52C C5 . .
OA3 C11 C5 C7 .
OA3 C40 C11 H401 .
OA3 H403 C40 . .
OA3 H402 C40 . .
OA3 H401 C40 . .
OA3 C38 C11 H381 .
OA3 H383 C38 . .
OA3 H382 C38 . .
OA3 H381 C38 . .
OA3 C7 C11 H71C .
OA3 H72C C7 . .
OA3 H71C C7 . END
OA3 C3 C7 . ADD
OA3 C2 N6 . 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
OA3 C3 O8 double 1.220 0.020
OA3 C3 C7 single 1.510 0.020
OA3 C1 C3 single 1.500 0.020
OA3 C7 C11 single 1.524 0.020
OA3 C38 C11 single 1.524 0.020
OA3 C40 C11 single 1.524 0.020
OA3 C11 C5 single 1.524 0.020
OA3 C5 C2 single 1.511 0.020
OA3 C2 N6 double 1.350 0.020
OA3 C2 C1 single 1.487 0.020
OA3 N6 C12 single 1.337 0.020
OA3 C12 N9 double 1.337 0.020
OA3 N9 C4 single 1.350 0.020
OA3 C4 C1 double 1.487 0.020
OA3 N10 C4 single 1.355 0.020
OA3 H71C C7 single 1.092 0.020
OA3 H72C C7 single 1.092 0.020
OA3 H381 C38 single 1.059 0.020
OA3 H382 C38 single 1.059 0.020
OA3 H383 C38 single 1.059 0.020
OA3 H401 C40 single 1.059 0.020
OA3 H402 C40 single 1.059 0.020
OA3 H403 C40 single 1.059 0.020
OA3 H51C C5 single 1.092 0.020
OA3 H52C C5 single 1.092 0.020
OA3 H12 C12 single 1.083 0.020
OA3 H101 N10 single 1.010 0.020
OA3 H102 N10 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
OA3 O8 C3 C1 120.500 3.000
OA3 O8 C3 C7 120.500 3.000
OA3 C1 C3 C7 120.000 3.000
OA3 C3 C1 C4 120.000 3.000
OA3 C3 C1 C2 120.000 3.000
OA3 C4 C1 C2 120.000 3.000
OA3 C1 C4 N10 120.000 3.000
OA3 C1 C4 N9 120.000 3.000
OA3 N10 C4 N9 120.000 3.000
OA3 C4 N10 H102 120.000 3.000
OA3 C4 N10 H101 120.000 3.000
OA3 H102 N10 H101 120.000 3.000
OA3 C4 N9 C12 120.000 3.000
OA3 N9 C12 H12 120.000 3.000
OA3 N9 C12 N6 120.000 3.000
OA3 H12 C12 N6 120.000 3.000
OA3 C12 N6 C2 120.000 3.000
OA3 C1 C2 C5 120.000 3.000
OA3 C1 C2 N6 120.000 3.000
OA3 C5 C2 N6 120.000 3.000
OA3 C2 C5 H51C 109.470 3.000
OA3 C2 C5 H52C 109.470 3.000
OA3 C2 C5 C11 109.470 3.000
OA3 H51C C5 H52C 107.900 3.000
OA3 H51C C5 C11 109.470 3.000
OA3 H52C C5 C11 109.470 3.000
OA3 C5 C11 C40 111.000 3.000
OA3 C5 C11 C38 111.000 3.000
OA3 C5 C11 C7 111.000 3.000
OA3 C40 C11 C38 111.000 3.000
OA3 C40 C11 C7 111.000 3.000
OA3 C38 C11 C7 111.000 3.000
OA3 C11 C40 H403 109.470 3.000
OA3 C11 C40 H402 109.470 3.000
OA3 C11 C40 H401 109.470 3.000
OA3 H403 C40 H402 109.470 3.000
OA3 H403 C40 H401 109.470 3.000
OA3 H402 C40 H401 109.470 3.000
OA3 C11 C38 H383 109.470 3.000
OA3 C11 C38 H382 109.470 3.000
OA3 C11 C38 H381 109.470 3.000
OA3 H383 C38 H382 109.470 3.000
OA3 H383 C38 H381 109.470 3.000
OA3 H382 C38 H381 109.470 3.000
OA3 C11 C7 H72C 109.470 3.000
OA3 C11 C7 H71C 109.470 3.000
OA3 C11 C7 C3 109.470 3.000
OA3 H72C C7 H71C 107.900 3.000
OA3 H72C C7 C3 109.470 3.000
OA3 H71C C7 C3 109.470 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
OA3 var_1 O8 C3 C7 C11 -150.000 20.000 3
OA3 var_2 O8 C3 C1 C2 180.000 20.000 1
OA3 CONST_1 C3 C1 C4 N9 180.000 0.000 0
OA3 CONST_2 C1 C4 N10 H101 170.098 0.000 0
OA3 CONST_3 C1 C4 N9 C12 0.000 0.000 0
OA3 CONST_4 C4 N9 C12 N6 0.000 0.000 0
OA3 CONST_5 N9 C12 N6 C2 0.000 0.000 0
OA3 CONST_6 C3 C1 C2 C5 0.000 0.000 0
OA3 CONST_7 C1 C2 N6 C12 0.000 0.000 0
OA3 var_3 C1 C2 C5 C11 -30.000 20.000 2
OA3 var_4 C2 C5 C11 C7 60.000 20.000 1
OA3 var_5 C5 C11 C40 H401 -179.987 20.000 1
OA3 var_6 C5 C11 C38 H381 -59.976 20.000 1
OA3 var_7 C5 C11 C7 C3 -60.000 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
OA3 chir_01 C11 C7 C38 C40 positiv
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
OA3 plan-1 C3 0.020
OA3 plan-1 O8 0.020
OA3 plan-1 C7 0.020
OA3 plan-1 C1 0.020
OA3 plan-2 C2 0.020
OA3 plan-2 C5 0.020
OA3 plan-2 N6 0.020
OA3 plan-2 C1 0.020
OA3 plan-2 C12 0.020
OA3 plan-2 N9 0.020
OA3 plan-2 C4 0.020
OA3 plan-2 H12 0.020
OA3 plan-2 N10 0.020
OA3 plan-2 C3 0.020
OA3 plan-2 H102 0.020
OA3 plan-2 H101 0.020
OA3 plan-3 N10 0.020
OA3 plan-3 C4 0.020
OA3 plan-3 H101 0.020
OA3 plan-3 H102 0.020
# ------------------------------------------------------
|
