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
|
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
A3B A3B 'D-VINYLGLYCINE ' non-polymer 14 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A3B
#
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
A3B OAC O OC -0.500 0.000 0.000 0.000
A3B CAF C C 0.000 -1.245 0.093 0.078
A3B OAD O OC -0.500 -1.762 0.994 0.775
A3B CAG C CH1 0.000 -2.121 -0.880 -0.669
A3B HAG H H 0.000 -2.873 -1.295 0.016
A3B NAB N NT3 1.000 -1.296 -1.968 -1.208
A3B HAB3 H H 0.000 -0.823 -2.454 -0.430
A3B HAB2 H H 0.000 -1.899 -2.632 -1.717
A3B HAB1 H H 0.000 -0.591 -1.574 -1.850
A3B CAE C C1 0.000 -2.813 -0.166 -1.801
A3B HAE H H 0.000 -3.400 0.715 -1.603
A3B CAA C C2 0.000 -2.701 -0.616 -3.026
A3B HAA2 H H 0.000 -3.197 -0.105 -3.831
A3B HAA1 H H 0.000 -2.114 -1.495 -3.221
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
A3B OAC n/a CAF START
A3B CAF OAC CAG .
A3B OAD CAF . .
A3B CAG CAF CAE .
A3B HAG CAG . .
A3B NAB CAG HAB1 .
A3B HAB3 NAB . .
A3B HAB2 NAB . .
A3B HAB1 NAB . .
A3B CAE CAG CAA .
A3B HAE CAE . .
A3B CAA CAE HAA1 .
A3B HAA2 CAA . .
A3B HAA1 CAA . 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
A3B CAA CAE double 1.320 0.020
A3B HAA1 CAA single 1.077 0.020
A3B HAA2 CAA single 1.077 0.020
A3B CAE CAG single 1.510 0.020
A3B HAE CAE single 1.077 0.020
A3B CAG CAF single 1.500 0.020
A3B NAB CAG single 1.488 0.020
A3B HAG CAG single 1.099 0.020
A3B OAD CAF deloc 1.250 0.020
A3B CAF OAC deloc 1.250 0.020
A3B HAB1 NAB single 1.033 0.020
A3B HAB2 NAB single 1.033 0.020
A3B HAB3 NAB single 1.033 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
A3B OAC CAF OAD 123.000 3.000
A3B OAC CAF CAG 118.500 3.000
A3B OAD CAF CAG 118.500 3.000
A3B CAF CAG HAG 108.810 3.000
A3B CAF CAG NAB 111.600 3.000
A3B CAF CAG CAE 109.470 3.000
A3B HAG CAG NAB 108.550 3.000
A3B HAG CAG CAE 108.810 3.000
A3B NAB CAG CAE 111.600 3.000
A3B CAG NAB HAB3 109.470 3.000
A3B CAG NAB HAB2 109.470 3.000
A3B CAG NAB HAB1 109.470 3.000
A3B HAB3 NAB HAB2 109.470 3.000
A3B HAB3 NAB HAB1 109.470 3.000
A3B HAB2 NAB HAB1 109.470 3.000
A3B CAG CAE HAE 120.000 3.000
A3B CAG CAE CAA 120.000 3.000
A3B HAE CAE CAA 120.000 3.000
A3B CAE CAA HAA2 120.000 3.000
A3B CAE CAA HAA1 120.000 3.000
A3B HAA2 CAA HAA1 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
A3B var_1 OAC CAF CAG CAE -109.986 20.000 3
A3B var_2 CAF CAG NAB HAB1 -60.032 20.000 1
A3B var_3 CAF CAG CAE CAA 125.033 20.000 1
A3B CONST_1 CAG CAE CAA HAA1 -0.066 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
A3B chir_01 CAG CAE CAF NAB 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
A3B plan-1 CAA 0.020
A3B plan-1 CAE 0.020
A3B plan-1 HAA1 0.020
A3B plan-1 HAA2 0.020
A3B plan-1 CAG 0.020
A3B plan-1 HAE 0.020
A3B plan-2 CAF 0.020
A3B plan-2 CAG 0.020
A3B plan-2 OAD 0.020
A3B plan-2 OAC 0.020
# ------------------------------------------------------
|
