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
|
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
CUN CUN 'CU(I)-S-MO(IV)(=O)OH CLUSTER ' non-polymer 6 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CUN
#
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
CUN OM1 O O 0.000 0.000 0.000 0.000
CUN MO MO MO 4.000 -1.343 -0.872 0.639
CUN OM2 O OH1 0.000 -0.951 -2.842 0.632
CUN HO2 H H 0.000 -1.369 -3.404 -0.025
CUN S S S2 0.000 -2.719 -1.381 -1.189
CUN CU CU CU 1.000 -3.142 -3.408 -1.757
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
CUN OM1 n/a MO START
CUN MO OM1 S .
CUN OM2 MO HO2 .
CUN HO2 OM2 . .
CUN S MO CU .
CUN CU S . 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
CUN CU S single 2.375 0.020
CUN S MO single 2.325 0.020
CUN OM2 MO single 2.059 0.020
CUN MO OM1 double 1.865 0.020
CUN HO2 OM2 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
CUN OM1 MO OM2 120.000 3.000
CUN OM1 MO S 90.000 3.000
CUN OM2 MO S 90.000 3.000
CUN MO OM2 HO2 120.000 3.000
CUN MO S CU 121.791 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
CUN var_1 HO2 OM2 MO S 0.000 20.000 1
CUN var_2 CU S MO OM1 0.000 20.000 1
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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
CUN chir_01 MO S . OM1 cross3
OM2 . . . .
# ------------------------------------------------------
|
