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
|
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
AKR AKR 'ACRYLIC ACID ' non-polymer 8 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AKR
#
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
AKR OXT O OC -0.500 0.000 0.000 0.000
AKR C C C 0.000 -0.880 0.000 -0.889
AKR O O OC -0.500 -0.549 0.000 -2.096
AKR CA C C1 0.000 -2.301 0.000 -0.518
AKR HA1 H H 0.000 -2.586 0.000 0.521
AKR CB C C2 0.000 -3.236 0.000 -1.464
AKR HB3 H H 0.000 -2.954 0.000 -2.506
AKR HB2 H H 0.000 -4.281 0.000 -1.195
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
AKR OXT n/a C START
AKR C OXT CA .
AKR O C . .
AKR CA C CB .
AKR HA1 CA . .
AKR CB CA HB2 .
AKR HB3 CB . .
AKR HB2 CB . 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
AKR CB CA double 1.320 0.020
AKR CA C single 1.475 0.020
AKR HA1 CA single 1.077 0.020
AKR HB2 CB single 1.077 0.020
AKR HB3 CB single 1.077 0.020
AKR O C deloc 1.250 0.020
AKR C OXT 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
AKR OXT C O 123.000 3.000
AKR OXT C CA 120.000 3.000
AKR O C CA 120.000 3.000
AKR C CA HA1 120.000 3.000
AKR C CA CB 120.000 3.000
AKR HA1 CA CB 120.000 3.000
AKR CA CB HB3 120.000 3.000
AKR CA CB HB2 120.000 3.000
AKR HB3 CB HB2 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
AKR var_1 OXT C CA CB 180.000 20.000 1
AKR CONST_1 C CA CB HB2 180.000 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
AKR plan-1 CA 0.020
AKR plan-1 CB 0.020
AKR plan-1 C 0.020
AKR plan-1 HA1 0.020
AKR plan-1 HB2 0.020
AKR plan-1 HB3 0.020
AKR plan-2 C 0.020
AKR plan-2 CA 0.020
AKR plan-2 O 0.020
AKR plan-2 OXT 0.020
AKR plan-2 HA1 0.020
# ------------------------------------------------------
|
