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
|
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
ACM ACM 'ACETAMIDE ' non-polymer 9 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACM
#
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
ACM O O O 0.000 0.000 0.000 0.000
ACM C1 C C 0.000 -1.209 0.000 0.103
ACM C2 C CH3 0.000 -1.847 0.000 1.467
ACM H23 H H 0.000 -2.449 0.865 1.576
ACM H22 H H 0.000 -2.449 -0.865 1.576
ACM H21 H H 0.000 -1.093 0.000 2.211
ACM N N NH2 0.000 -1.979 0.000 -1.002
ACM HN2 H H 0.000 -2.988 0.000 -0.921
ACM HN1 H H 0.000 -1.553 0.000 -1.922
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
ACM O n/a C1 START
ACM C1 O N .
ACM C2 C1 H21 .
ACM H23 C2 . .
ACM H22 C2 . .
ACM H21 C2 . .
ACM N C1 HN1 .
ACM HN2 N . .
ACM HN1 N . 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
ACM C1 O double 1.220 0.020
ACM N C1 single 1.332 0.020
ACM C2 C1 single 1.500 0.020
ACM HN1 N single 1.010 0.020
ACM HN2 N single 1.010 0.020
ACM H21 C2 single 1.059 0.020
ACM H22 C2 single 1.059 0.020
ACM H23 C2 single 1.059 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
ACM O C1 C2 123.000 3.000
ACM O C1 N 123.000 3.000
ACM C2 C1 N 120.000 3.000
ACM C1 C2 H23 109.470 3.000
ACM C1 C2 H22 109.470 3.000
ACM C1 C2 H21 109.470 3.000
ACM H23 C2 H22 109.470 3.000
ACM H23 C2 H21 109.470 3.000
ACM H22 C2 H21 109.470 3.000
ACM C1 N HN2 120.000 3.000
ACM C1 N HN1 120.000 3.000
ACM HN2 N HN1 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
ACM var_1 O C1 C2 H21 0.000 20.000 1
ACM CONST_1 O C1 N HN1 0.000 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
ACM plan-1 C1 0.020
ACM plan-1 O 0.020
ACM plan-1 N 0.020
ACM plan-1 C2 0.020
ACM plan-1 HN2 0.020
ACM plan-1 HN1 0.020
ACM plan-2 N 0.020
ACM plan-2 C1 0.020
ACM plan-2 HN1 0.020
ACM plan-2 HN2 0.020
# ------------------------------------------------------
|
