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
|
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
ISM ISM '5-AMINO-2-(2-METHOXY-2-OXOETHYL)BENZ' non-polymer 25 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ISM
#
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
ISM OX0 O OC -0.500 0.000 0.000 0.000
ISM C1 C C 0.000 -1.219 0.029 -0.280
ISM O1 O OC -0.500 -1.836 -1.038 -0.495
ISM C2 C CR6 0.000 -1.930 1.321 -0.352
ISM C7 C CR6 0.000 -3.258 1.369 -0.780
ISM C8 C CH2 0.000 -3.968 0.099 -1.170
ISM H81C H H 0.000 -3.285 -0.542 -1.731
ISM H82C H H 0.000 -4.831 0.343 -1.793
ISM C9 C C 0.000 -4.430 -0.621 0.071
ISM O3 O O2 -0.500 -5.046 -1.706 -0.028
ISM C10 C CH3 0.000 -5.506 -2.421 1.203
ISM H103 H H 0.000 -4.675 -2.665 1.822
ISM H102 H H 0.000 -6.175 -1.808 1.759
ISM H101 H H 0.000 -6.010 -3.322 0.941
ISM O2 O O -0.500 -4.197 -0.135 1.199
ISM C6 C CR16 0.000 -3.921 2.577 -0.840
ISM H6 H H 0.000 -4.954 2.610 -1.163
ISM C5 C CR16 0.000 -3.272 3.746 -0.488
ISM H5 H H 0.000 -3.797 4.692 -0.542
ISM C4 C CR6 0.000 -1.949 3.711 -0.065
ISM N1 N NH2 0.000 -1.298 4.895 0.290
ISM H12N H H 0.000 -1.781 5.789 0.243
ISM H11N H H 0.000 -0.328 4.883 0.601
ISM C3 C CR16 0.000 -1.274 2.502 0.004
ISM H3 H H 0.000 -0.243 2.472 0.333
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
ISM OX0 n/a C1 START
ISM C1 OX0 C2 .
ISM O1 C1 . .
ISM C2 C1 C7 .
ISM C7 C2 C6 .
ISM C8 C7 C9 .
ISM H81C C8 . .
ISM H82C C8 . .
ISM C9 C8 O2 .
ISM O3 C9 C10 .
ISM C10 O3 H101 .
ISM H103 C10 . .
ISM H102 C10 . .
ISM H101 C10 . .
ISM O2 C9 . .
ISM C6 C7 C5 .
ISM H6 C6 . .
ISM C5 C6 C4 .
ISM H5 C5 . .
ISM C4 C5 C3 .
ISM N1 C4 H11N .
ISM H12N N1 . .
ISM H11N N1 . .
ISM C3 C4 H3 .
ISM H3 C3 . END
ISM 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
ISM O1 C1 deloc 1.250 0.020
ISM C2 C1 single 1.500 0.020
ISM C1 OX0 deloc 1.250 0.020
ISM C2 C3 single 1.390 0.020
ISM C7 C2 double 1.487 0.020
ISM C3 C4 double 1.390 0.020
ISM N1 C4 single 1.355 0.020
ISM C4 C5 single 1.390 0.020
ISM C5 C6 double 1.390 0.020
ISM C6 C7 single 1.390 0.020
ISM C8 C7 single 1.511 0.020
ISM C9 C8 single 1.510 0.020
ISM O2 C9 deloc 1.220 0.020
ISM O3 C9 deloc 1.454 0.020
ISM C10 O3 single 1.426 0.020
ISM H3 C3 single 1.083 0.020
ISM H11N N1 single 1.010 0.020
ISM H12N N1 single 1.010 0.020
ISM H5 C5 single 1.083 0.020
ISM H6 C6 single 1.083 0.020
ISM H81C C8 single 1.092 0.020
ISM H82C C8 single 1.092 0.020
ISM H101 C10 single 1.059 0.020
ISM H102 C10 single 1.059 0.020
ISM H103 C10 single 1.059 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
ISM OX0 C1 O1 123.000 3.000
ISM OX0 C1 C2 120.000 3.000
ISM O1 C1 C2 120.000 3.000
ISM C1 C2 C7 120.000 3.000
ISM C1 C2 C3 120.000 3.000
ISM C7 C2 C3 120.000 3.000
ISM C2 C7 C8 120.000 3.000
ISM C2 C7 C6 120.000 3.000
ISM C8 C7 C6 120.000 3.000
ISM C7 C8 H81C 109.470 3.000
ISM C7 C8 H82C 109.470 3.000
ISM C7 C8 C9 109.470 3.000
ISM H81C C8 H82C 107.900 3.000
ISM H81C C8 C9 109.470 3.000
ISM H82C C8 C9 109.470 3.000
ISM C8 C9 O3 120.000 3.000
ISM C8 C9 O2 120.500 3.000
ISM O3 C9 O2 119.000 3.000
ISM C9 O3 C10 120.000 3.000
ISM O3 C10 H103 109.470 3.000
ISM O3 C10 H102 109.470 3.000
ISM O3 C10 H101 109.470 3.000
ISM H103 C10 H102 109.470 3.000
ISM H103 C10 H101 109.470 3.000
ISM H102 C10 H101 109.470 3.000
ISM C7 C6 H6 120.000 3.000
ISM C7 C6 C5 120.000 3.000
ISM H6 C6 C5 120.000 3.000
ISM C6 C5 H5 120.000 3.000
ISM C6 C5 C4 120.000 3.000
ISM H5 C5 C4 120.000 3.000
ISM C5 C4 N1 120.000 3.000
ISM C5 C4 C3 120.000 3.000
ISM N1 C4 C3 120.000 3.000
ISM C4 N1 H12N 120.000 3.000
ISM C4 N1 H11N 120.000 3.000
ISM H12N N1 H11N 120.000 3.000
ISM C4 C3 H3 120.000 3.000
ISM C4 C3 C2 120.000 3.000
ISM H3 C3 C2 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
ISM var_1 OX0 C1 C2 C7 174.238 20.000 1
ISM CONST_1 C1 C2 C3 C4 180.000 0.000 0
ISM CONST_2 C1 C2 C7 C6 180.000 0.000 0
ISM var_2 C2 C7 C8 C9 79.819 20.000 2
ISM var_3 C7 C8 C9 O2 -0.004 20.000 3
ISM var_4 C8 C9 O3 C10 -179.953 20.000 1
ISM var_5 C9 O3 C10 H101 -179.958 20.000 1
ISM CONST_3 C2 C7 C6 C5 0.000 0.000 0
ISM CONST_4 C7 C6 C5 C4 0.000 0.000 0
ISM CONST_5 C6 C5 C4 C3 0.000 0.000 0
ISM CONST_6 C5 C4 N1 H11N -179.984 0.000 0
ISM CONST_7 C5 C4 C3 C2 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
ISM plan-1 C1 0.020
ISM plan-1 O1 0.020
ISM plan-1 C2 0.020
ISM plan-1 OX0 0.020
ISM plan-2 C2 0.020
ISM plan-2 C1 0.020
ISM plan-2 C3 0.020
ISM plan-2 C7 0.020
ISM plan-2 C4 0.020
ISM plan-2 C5 0.020
ISM plan-2 C6 0.020
ISM plan-2 H3 0.020
ISM plan-2 N1 0.020
ISM plan-2 H5 0.020
ISM plan-2 H6 0.020
ISM plan-2 C8 0.020
ISM plan-2 H12N 0.020
ISM plan-2 H11N 0.020
ISM plan-3 N1 0.020
ISM plan-3 C4 0.020
ISM plan-3 H11N 0.020
ISM plan-3 H12N 0.020
ISM plan-4 C9 0.020
ISM plan-4 C8 0.020
ISM plan-4 O2 0.020
ISM plan-4 O3 0.020
# ------------------------------------------------------
|
