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
|
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
AEH AEH '4-(2-aminoethyl)-2-ethylphenol ' non-polymer 27 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AEH
#
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
AEH O7 O OH1 0.000 0.000 0.000 0.000
AEH HO7 H H 0.000 0.429 0.221 0.838
AEH C3 C CR6 0.000 -1.347 0.119 0.136
AEH C6 C CR16 0.000 -1.969 1.330 -0.133
AEH H6 H H 0.000 -1.381 2.181 -0.452
AEH C9 C CR16 0.000 -3.338 1.448 0.007
AEH H9 H H 0.000 -3.824 2.393 -0.202
AEH C1 C CR6 0.000 -2.103 -0.969 0.550
AEH C4 C CH2 0.000 -1.431 -2.285 0.848
AEH H4 H H 0.000 -2.084 -2.892 1.478
AEH H4A H H 0.000 -0.490 -2.102 1.370
AEH C8 C CH3 0.000 -1.153 -3.024 -0.463
AEH H8B H H 0.000 -2.066 -3.203 -0.972
AEH H8A H H 0.000 -0.520 -2.436 -1.077
AEH H8 H H 0.000 -0.680 -3.950 -0.257
AEH C2 C CR16 0.000 -3.472 -0.846 0.688
AEH H2 H H 0.000 -4.062 -1.694 1.010
AEH C5 C CR6 0.000 -4.089 0.361 0.414
AEH C10 C CH2 0.000 -5.583 0.493 0.565
AEH H10 H H 0.000 -5.830 1.520 0.842
AEH H10A H H 0.000 -5.931 -0.187 1.345
AEH C11 C CH2 0.000 -6.262 0.143 -0.760
AEH H11 H H 0.000 -6.013 -0.883 -1.036
AEH H11A H H 0.000 -5.912 0.824 -1.539
AEH N12 N NH2 0.000 -7.718 0.272 -0.613
AEH HN1A H H 0.000 -8.325 -0.511 -0.824
AEH HN12 H H 0.000 -8.125 1.146 -0.300
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
AEH O7 n/a C3 START
AEH HO7 O7 . .
AEH C3 O7 C1 .
AEH C6 C3 C9 .
AEH H6 C6 . .
AEH C9 C6 H9 .
AEH H9 C9 . .
AEH C1 C3 C2 .
AEH C4 C1 C8 .
AEH H4 C4 . .
AEH H4A C4 . .
AEH C8 C4 H8 .
AEH H8B C8 . .
AEH H8A C8 . .
AEH H8 C8 . .
AEH C2 C1 C5 .
AEH H2 C2 . .
AEH C5 C2 C10 .
AEH C10 C5 C11 .
AEH H10 C10 . .
AEH H10A C10 . .
AEH C11 C10 N12 .
AEH H11 C11 . .
AEH H11A C11 . .
AEH N12 C11 HN12 .
AEH HN1A N12 . .
AEH HN12 N12 . END
AEH C5 C9 . 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
AEH C8 C4 single 1.513 0.020
AEH C4 C1 single 1.511 0.020
AEH C10 C5 single 1.511 0.020
AEH C5 C9 double 1.390 0.020
AEH C5 C2 single 1.390 0.020
AEH C6 C3 double 1.390 0.020
AEH C9 C6 single 1.390 0.020
AEH C11 C10 single 1.524 0.020
AEH N12 C11 single 1.450 0.020
AEH C3 O7 single 1.362 0.020
AEH C1 C3 single 1.487 0.020
AEH C2 C1 double 1.390 0.020
AEH H4 C4 single 1.092 0.020
AEH H4A C4 single 1.092 0.020
AEH H6 C6 single 1.083 0.020
AEH H8 C8 single 1.059 0.020
AEH H8A C8 single 1.059 0.020
AEH H8B C8 single 1.059 0.020
AEH H10 C10 single 1.092 0.020
AEH H10A C10 single 1.092 0.020
AEH HN12 N12 single 1.010 0.020
AEH HN1A N12 single 1.010 0.020
AEH HO7 O7 single 0.967 0.020
AEH H9 C9 single 1.083 0.020
AEH H11 C11 single 1.092 0.020
AEH H11A C11 single 1.092 0.020
AEH H2 C2 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
AEH HO7 O7 C3 109.470 3.000
AEH O7 C3 C6 120.000 3.000
AEH O7 C3 C1 120.000 3.000
AEH C6 C3 C1 120.000 3.000
AEH C3 C6 H6 120.000 3.000
AEH C3 C6 C9 120.000 3.000
AEH H6 C6 C9 120.000 3.000
AEH C6 C9 H9 120.000 3.000
AEH C6 C9 C5 120.000 3.000
AEH H9 C9 C5 120.000 3.000
AEH C3 C1 C4 120.000 3.000
AEH C3 C1 C2 120.000 3.000
AEH C4 C1 C2 120.000 3.000
AEH C1 C4 H4 109.470 3.000
AEH C1 C4 H4A 109.470 3.000
AEH C1 C4 C8 109.500 3.000
AEH H4 C4 H4A 107.900 3.000
AEH H4 C4 C8 109.470 3.000
AEH H4A C4 C8 109.470 3.000
AEH C4 C8 H8B 109.470 3.000
AEH C4 C8 H8A 109.470 3.000
AEH C4 C8 H8 109.470 3.000
AEH H8B C8 H8A 109.470 3.000
AEH H8B C8 H8 109.470 3.000
AEH H8A C8 H8 109.470 3.000
AEH C1 C2 H2 120.000 3.000
AEH C1 C2 C5 120.000 3.000
AEH H2 C2 C5 120.000 3.000
AEH C2 C5 C10 120.000 3.000
AEH C2 C5 C9 120.000 3.000
AEH C10 C5 C9 120.000 3.000
AEH C5 C10 H10 109.470 3.000
AEH C5 C10 H10A 109.470 3.000
AEH C5 C10 C11 109.470 3.000
AEH H10 C10 H10A 107.900 3.000
AEH H10 C10 C11 109.470 3.000
AEH H10A C10 C11 109.470 3.000
AEH C10 C11 H11 109.470 3.000
AEH C10 C11 H11A 109.470 3.000
AEH C10 C11 N12 109.470 3.000
AEH H11 C11 H11A 107.900 3.000
AEH H11 C11 N12 109.470 3.000
AEH H11A C11 N12 109.470 3.000
AEH C11 N12 HN1A 120.000 3.000
AEH C11 N12 HN12 120.000 3.000
AEH HN1A N12 HN12 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
AEH var_1 HO7 O7 C3 C1 -89.685 20.000 1
AEH CONST_1 O7 C3 C6 C9 180.000 0.000 0
AEH CONST_2 C3 C6 C9 C5 0.000 0.000 0
AEH CONST_3 O7 C3 C1 C2 180.000 0.000 0
AEH var_2 C3 C1 C4 C8 -79.973 20.000 2
AEH var_3 C1 C4 C8 H8 179.993 20.000 3
AEH CONST_4 C3 C1 C2 C5 0.000 0.000 0
AEH CONST_5 C1 C2 C5 C10 180.000 0.000 0
AEH CONST_6 C2 C5 C9 C6 0.000 0.000 0
AEH var_4 C2 C5 C10 C11 -90.260 20.000 2
AEH var_5 C5 C10 C11 N12 -179.994 20.000 3
AEH var_6 C10 C11 N12 HN12 56.029 20.000 1
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
AEH plan-1 C5 0.020
AEH plan-1 C10 0.020
AEH plan-1 C9 0.020
AEH plan-1 C2 0.020
AEH plan-1 C6 0.020
AEH plan-1 C3 0.020
AEH plan-1 C1 0.020
AEH plan-1 H6 0.020
AEH plan-1 O7 0.020
AEH plan-1 H9 0.020
AEH plan-1 H2 0.020
AEH plan-1 C4 0.020
AEH plan-2 N12 0.020
AEH plan-2 C11 0.020
AEH plan-2 HN12 0.020
AEH plan-2 HN1A 0.020
# ------------------------------------------------------
|
