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
|
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
T8N T8N '(2E)-2-(2-methoxy-2-oxoethyl)but-2-e' non-polymer 19 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_T8N
#
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
T8N OA2 O OC -0.500 0.000 0.000 0.000
T8N C1C C C 0.000 -1.225 0.159 -0.197
T8N OA1 O OC -0.500 -1.952 -0.827 -0.450
T8N CA C C1 0.000 -1.813 1.512 -0.130
T8N HA H H 0.000 -1.209 2.347 0.183
T8N CB C C 0.000 -3.101 1.700 -0.460
T8N C2C C C 0.000 -3.746 3.002 -0.200
T8N OB1 O OC -0.500 -3.093 3.930 0.328
T8N OB2 O OC -0.500 -4.945 3.179 -0.507
T8N CG C CH2 0.000 -3.887 0.584 -1.095
T8N HG H H 0.000 -3.210 -0.066 -1.654
T8N HGA H H 0.000 -4.630 1.005 -1.776
T8N CGC C C 0.000 -4.582 -0.216 -0.023
T8N OG1 O O -0.500 -4.446 0.101 1.180
T8N OG2 O O2 -0.500 -5.297 -1.193 -0.335
T8N C16 C CH3 0.000 -5.992 -1.984 0.727
T8N H16B H H 0.000 -5.282 -2.405 1.399
T8N H16A H H 0.000 -6.655 -1.360 1.279
T8N H16 H H 0.000 -6.555 -2.775 0.290
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
T8N OA2 n/a C1C START
T8N C1C OA2 CA .
T8N OA1 C1C . .
T8N CA C1C CB .
T8N HA CA . .
T8N CB CA CG .
T8N C2C CB OB2 .
T8N OB1 C2C . .
T8N OB2 C2C . .
T8N CG CB CGC .
T8N HG CG . .
T8N HGA CG . .
T8N CGC CG OG2 .
T8N OG1 CGC . .
T8N OG2 CGC C16 .
T8N C16 OG2 H16 .
T8N H16B C16 . .
T8N H16A C16 . .
T8N H16 C16 . END
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
T8N OG1 CGC deloc 1.220 0.020
T8N CGC CG single 1.510 0.020
T8N OG2 CGC deloc 1.454 0.020
T8N C16 OG2 single 1.426 0.020
T8N H16 C16 single 1.059 0.020
T8N H16A C16 single 1.059 0.020
T8N H16B C16 single 1.059 0.020
T8N CG CB single 1.510 0.020
T8N HG CG single 1.092 0.020
T8N HGA CG single 1.092 0.020
T8N CB CA double 1.340 0.020
T8N C2C CB single 1.460 0.020
T8N OB1 C2C deloc 1.250 0.020
T8N OB2 C2C deloc 1.250 0.020
T8N CA C1C single 1.475 0.020
T8N HA CA single 1.077 0.020
T8N OA1 C1C deloc 1.250 0.020
T8N C1C OA2 deloc 1.250 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
T8N OA2 C1C OA1 123.000 3.000
T8N OA2 C1C CA 120.000 3.000
T8N OA1 C1C CA 120.000 3.000
T8N C1C CA HA 120.000 3.000
T8N C1C CA CB 120.000 3.000
T8N HA CA CB 120.000 3.000
T8N CA CB C2C 120.000 3.000
T8N CA CB CG 120.000 3.000
T8N C2C CB CG 120.000 3.000
T8N CB C2C OB1 120.000 3.000
T8N CB C2C OB2 120.000 3.000
T8N OB1 C2C OB2 123.000 3.000
T8N CB CG HG 109.470 3.000
T8N CB CG HGA 109.470 3.000
T8N CB CG CGC 109.470 3.000
T8N HG CG HGA 107.900 3.000
T8N HG CG CGC 109.470 3.000
T8N HGA CG CGC 109.470 3.000
T8N CG CGC OG1 120.500 3.000
T8N CG CGC OG2 120.000 3.000
T8N OG1 CGC OG2 119.000 3.000
T8N CGC OG2 C16 120.000 3.000
T8N OG2 C16 H16B 109.470 3.000
T8N OG2 C16 H16A 109.470 3.000
T8N OG2 C16 H16 109.470 3.000
T8N H16B C16 H16A 109.470 3.000
T8N H16B C16 H16 109.470 3.000
T8N H16A C16 H16 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
T8N var_1 OA2 C1C CA CB 173.936 20.000 1
T8N CONST_1 C1C CA CB CG -9.315 0.000 0
T8N var_2 CA CB C2C OB2 179.978 20.000 1
T8N var_3 CA CB CG CGC 91.809 20.000 3
T8N var_4 CB CG CGC OG2 179.777 20.000 3
T8N var_5 CG CGC OG2 C16 -179.740 20.000 1
T8N var_6 CGC OG2 C16 H16 179.955 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
T8N plan-1 CGC 0.020
T8N plan-1 OG1 0.020
T8N plan-1 OG2 0.020
T8N plan-1 CG 0.020
T8N plan-2 CB 0.020
T8N plan-2 CG 0.020
T8N plan-2 C2C 0.020
T8N plan-2 CA 0.020
T8N plan-2 C1C 0.020
T8N plan-2 HA 0.020
T8N plan-3 C2C 0.020
T8N plan-3 CB 0.020
T8N plan-3 OB2 0.020
T8N plan-3 OB1 0.020
T8N plan-4 C1C 0.020
T8N plan-4 CA 0.020
T8N plan-4 OA1 0.020
T8N plan-4 OA2 0.020
T8N plan-4 HA 0.020
# ------------------------------------------------------
|
