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
|
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
ASR ASR '4-AMINOPHENYLARSONIC ACID ' non-polymer 19 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASR
#
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
ASR O1 O O 0.000 0.000 0.000 0.000
ASR AS AS AS 0.000 -0.954 0.509 1.157
ASR O2 O OH1 0.000 -1.050 2.345 1.109
ASR HO2 H H 0.000 -0.247 2.850 1.217
ASR O3 O OH1 0.000 -0.284 -0.027 2.783
ASR HO3 H H 0.000 -0.759 0.211 3.577
ASR C1 C CR6 0.000 -2.772 -0.257 0.904
ASR C6 C CR16 0.000 -3.576 -0.502 2.001
ASR H6 H H 0.000 -3.214 -0.281 2.997
ASR C5 C CR16 0.000 -4.841 -1.030 1.828
ASR H5 H H 0.000 -5.474 -1.213 2.687
ASR C4 C CR6 0.000 -5.300 -1.325 0.551
ASR N7 N NH2 0.000 -6.576 -1.864 0.374
ASR H72 H H 0.000 -6.925 -2.081 -0.558
ASR H71 H H 0.000 -7.179 -2.048 1.173
ASR C3 C CR16 0.000 -4.489 -1.079 -0.548
ASR H3 H H 0.000 -4.845 -1.304 -1.546
ASR C2 C CR16 0.000 -3.227 -0.545 -0.369
ASR H2 H H 0.000 -2.595 -0.353 -1.227
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
ASR O1 n/a AS START
ASR AS O1 C1 .
ASR O2 AS HO2 .
ASR HO2 O2 . .
ASR O3 AS HO3 .
ASR HO3 O3 . .
ASR C1 AS C6 .
ASR C6 C1 C5 .
ASR H6 C6 . .
ASR C5 C6 C4 .
ASR H5 C5 . .
ASR C4 C5 C3 .
ASR N7 C4 H71 .
ASR H72 N7 . .
ASR H71 N7 . .
ASR C3 C4 C2 .
ASR H3 C3 . .
ASR C2 C3 H2 .
ASR H2 C2 . END
ASR 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
ASR AS O1 double 1.740 0.020
ASR O2 AS single 1.934 0.020
ASR O3 AS single 1.934 0.020
ASR C1 AS single 1.895 0.020
ASR HO2 O2 single 0.967 0.020
ASR HO3 O3 single 0.967 0.020
ASR C1 C2 double 1.390 0.020
ASR C6 C1 single 1.390 0.020
ASR C2 C3 single 1.390 0.020
ASR H2 C2 single 1.083 0.020
ASR C3 C4 double 1.390 0.020
ASR H3 C3 single 1.083 0.020
ASR C4 C5 single 1.390 0.020
ASR N7 C4 single 1.355 0.020
ASR C5 C6 double 1.390 0.020
ASR H5 C5 single 1.083 0.020
ASR H6 C6 single 1.083 0.020
ASR H71 N7 single 1.010 0.020
ASR H72 N7 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
ASR O1 AS O2 109.470 3.000
ASR O1 AS O3 109.470 3.000
ASR O1 AS C1 109.470 3.000
ASR O2 AS O3 109.470 3.000
ASR O2 AS C1 109.470 3.000
ASR O3 AS C1 109.470 3.000
ASR AS O2 HO2 120.000 3.000
ASR AS O3 HO3 120.000 3.000
ASR AS C1 C6 120.000 3.000
ASR AS C1 C2 120.000 3.000
ASR C6 C1 C2 120.000 3.000
ASR C1 C6 H6 120.000 3.000
ASR C1 C6 C5 120.000 3.000
ASR H6 C6 C5 120.000 3.000
ASR C6 C5 H5 120.000 3.000
ASR C6 C5 C4 120.000 3.000
ASR H5 C5 C4 120.000 3.000
ASR C5 C4 N7 120.000 3.000
ASR C5 C4 C3 120.000 3.000
ASR N7 C4 C3 120.000 3.000
ASR C4 N7 H72 120.000 3.000
ASR C4 N7 H71 120.000 3.000
ASR H72 N7 H71 120.000 3.000
ASR C4 C3 H3 120.000 3.000
ASR C4 C3 C2 120.000 3.000
ASR H3 C3 C2 120.000 3.000
ASR C3 C2 H2 120.000 3.000
ASR C3 C2 C1 120.000 3.000
ASR H2 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
ASR var_1 O1 AS O2 HO2 -59.945 20.000 1
ASR var_2 O1 AS O3 HO3 179.992 20.000 1
ASR var_3 O1 AS C1 C6 149.897 20.000 1
ASR CONST_1 AS C1 C2 C3 180.000 0.000 0
ASR CONST_2 AS C1 C6 C5 180.000 0.000 0
ASR CONST_3 C1 C6 C5 C4 0.000 0.000 0
ASR CONST_4 C6 C5 C4 C3 0.000 0.000 0
ASR CONST_5 C5 C4 N7 H71 -0.215 0.000 0
ASR CONST_6 C5 C4 C3 C2 0.000 0.000 0
ASR CONST_7 C4 C3 C2 C1 0.000 0.000 0
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
ASR chir_01 AS O1 O2 O3 both
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
ASR plan-1 C1 0.020
ASR plan-1 AS 0.020
ASR plan-1 C2 0.020
ASR plan-1 C6 0.020
ASR plan-1 C3 0.020
ASR plan-1 C4 0.020
ASR plan-1 C5 0.020
ASR plan-1 H2 0.020
ASR plan-1 H3 0.020
ASR plan-1 N7 0.020
ASR plan-1 H5 0.020
ASR plan-1 H6 0.020
ASR plan-1 H72 0.020
ASR plan-1 H71 0.020
ASR plan-2 N7 0.020
ASR plan-2 C4 0.020
ASR plan-2 H71 0.020
ASR plan-2 H72 0.020
# ------------------------------------------------------
|
