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
|
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
TEO TEO 'MALATE LIKE INTERMEDIATE ' non-polymer 13 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TEO
#
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
TEO O4A O O -1.000 0.000 0.000 0.000
TEO C4 C C 0.000 0.000 0.000 0.000
TEO O4B O OH1 0.000 0.000 0.000 0.000
TEO HOB4 H H 0.000 0.000 0.000 0.000
TEO C3 C C1 0.000 0.000 0.000 0.000
TEO H3 H H 0.000 0.000 0.000 0.000
TEO C2 C CH1 0.000 0.000 0.000 0.000
TEO H2 H H 0.000 0.000 0.000 0.000
TEO O2 O OH1 0.000 0.000 0.000 0.000
TEO HO2 H H 0.000 0.000 0.000 0.000
TEO C1 C C 0.000 0.000 0.000 0.000
TEO O1A O OC -0.500 0.000 0.000 0.000
TEO O1B O OC -0.500 0.000 0.000 0.000
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
TEO O4A n/a C4 START
TEO C4 O4A C3 .
TEO O4B C4 HOB4 .
TEO HOB4 O4B . .
TEO C3 C4 C2 .
TEO H3 C3 . .
TEO C2 C3 C1 .
TEO H2 C2 . .
TEO O2 C2 HO2 .
TEO HO2 O2 . .
TEO C1 C2 O1B .
TEO O1A C1 . .
TEO O1B C1 . 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
TEO O1A C1 deloc 1.250 0.020
TEO O1B C1 deloc 1.250 0.020
TEO C1 C2 single 1.500 0.020
TEO O2 C2 single 1.432 0.020
TEO C2 C3 single 1.510 0.020
TEO H2 C2 single 1.099 0.020
TEO HO2 O2 single 0.967 0.020
TEO C3 C4 double 1.340 0.020
TEO H3 C3 single 1.077 0.020
TEO C4 O4A single 1.330 0.020
TEO O4B C4 single 1.330 0.020
TEO HOB4 O4B single 0.967 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
TEO O4A C4 O4B 119.000 3.000
TEO O4A C4 C3 120.500 3.000
TEO O4B C4 C3 120.000 3.000
TEO C4 O4B HOB4 109.470 3.000
TEO C4 C3 H3 120.000 3.000
TEO C4 C3 C2 120.500 3.000
TEO H3 C3 C2 120.000 3.000
TEO C3 C2 H2 108.810 3.000
TEO C3 C2 O2 109.470 3.000
TEO C3 C2 C1 109.470 3.000
TEO H2 C2 O2 109.470 3.000
TEO H2 C2 C1 108.810 3.000
TEO O2 C2 C1 109.470 3.000
TEO C2 O2 HO2 109.470 3.000
TEO C2 C1 O1A 118.500 3.000
TEO C2 C1 O1B 118.500 3.000
TEO O1A C1 O1B 123.000 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
TEO var_1 O4A C4 O4B HOB4 0.000 20.000 1
TEO CONST_1 O4A C4 C3 C2 0.000 0.000 0
TEO var_2 C4 C3 C2 C1 0.000 20.000 1
TEO var_3 C3 C2 O2 HO2 0.000 20.000 1
TEO var_4 C3 C2 C1 O1B 0.000 20.000 3
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
TEO chir_01 C2 C1 O2 C3 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
TEO plan-1 C1 0.020
TEO plan-1 O1A 0.020
TEO plan-1 O1B 0.020
TEO plan-1 C2 0.020
TEO plan-2 C3 0.020
TEO plan-2 C2 0.020
TEO plan-2 C4 0.020
TEO plan-2 H3 0.020
TEO plan-2 O4A 0.020
TEO plan-2 O4B 0.020
# ------------------------------------------------------
|
