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
156
157
158
159
160
161
162
163
|
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
NEQ NEQ 'N-ETHYLMALEIMIDE ' non-polymer 16 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NEQ
#
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
NEQ O2 O O 0.000 0.000 0.000 0.000
NEQ C4 C CR5 0.000 -1.137 -0.035 -0.423
NEQ N1 N NR5 0.000 -2.253 0.189 0.295
NEQ C5 C CH2 0.000 -2.284 0.521 1.721
NEQ H51 H H 0.000 -3.153 1.149 1.929
NEQ H52 H H 0.000 -1.374 1.061 1.989
NEQ C6 C CH3 0.000 -2.376 -0.766 2.542
NEQ H63 H H 0.000 -3.260 -1.292 2.284
NEQ H62 H H 0.000 -1.533 -1.378 2.342
NEQ H61 H H 0.000 -2.399 -0.529 3.576
NEQ C3 C CR15 0.000 -1.533 -0.340 -1.816
NEQ H31 H H 0.000 -0.870 -0.571 -2.640
NEQ C2 C CR15 0.000 -2.873 -0.274 -1.862
NEQ H21 H H 0.000 -3.498 -0.439 -2.731
NEQ C1 C CR5 0.000 -3.332 0.067 -0.497
NEQ O1 O O 0.000 -4.485 0.213 -0.151
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
NEQ O2 n/a C4 START
NEQ C4 O2 C3 .
NEQ N1 C4 C5 .
NEQ C5 N1 C6 .
NEQ H51 C5 . .
NEQ H52 C5 . .
NEQ C6 C5 H61 .
NEQ H63 C6 . .
NEQ H62 C6 . .
NEQ H61 C6 . .
NEQ C3 C4 C2 .
NEQ H31 C3 . .
NEQ C2 C3 C1 .
NEQ H21 C2 . .
NEQ C1 C2 O1 .
NEQ O1 C1 . END
NEQ N1 C1 . ADD
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
NEQ N1 C1 single 1.337 0.020
NEQ N1 C4 single 1.337 0.020
NEQ C5 N1 single 1.462 0.020
NEQ O1 C1 double 1.285 0.020
NEQ C4 O2 double 1.285 0.020
NEQ C1 C2 single 1.387 0.020
NEQ C2 C3 double 1.380 0.020
NEQ H21 C2 single 1.083 0.020
NEQ C3 C4 single 1.387 0.020
NEQ H31 C3 single 1.083 0.020
NEQ C6 C5 single 1.513 0.020
NEQ H51 C5 single 1.092 0.020
NEQ H52 C5 single 1.092 0.020
NEQ H61 C6 single 1.059 0.020
NEQ H62 C6 single 1.059 0.020
NEQ H63 C6 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
NEQ O2 C4 N1 108.000 3.000
NEQ O2 C4 C3 108.000 3.000
NEQ N1 C4 C3 108.000 3.000
NEQ C4 N1 C5 126.000 3.000
NEQ C4 N1 C1 108.000 3.000
NEQ C5 N1 C1 126.000 3.000
NEQ N1 C5 H51 109.500 3.000
NEQ N1 C5 H52 109.500 3.000
NEQ N1 C5 C6 109.500 3.000
NEQ H51 C5 H52 107.900 3.000
NEQ H51 C5 C6 109.470 3.000
NEQ H52 C5 C6 109.470 3.000
NEQ C5 C6 H63 109.470 3.000
NEQ C5 C6 H62 109.470 3.000
NEQ C5 C6 H61 109.470 3.000
NEQ H63 C6 H62 109.470 3.000
NEQ H63 C6 H61 109.470 3.000
NEQ H62 C6 H61 109.470 3.000
NEQ C4 C3 H31 126.000 3.000
NEQ C4 C3 C2 108.000 3.000
NEQ H31 C3 C2 126.000 3.000
NEQ C3 C2 H21 126.000 3.000
NEQ C3 C2 C1 108.000 3.000
NEQ H21 C2 C1 126.000 3.000
NEQ C2 C1 O1 108.000 3.000
NEQ C2 C1 N1 108.000 3.000
NEQ O1 C1 N1 108.000 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
NEQ CONST_1 O2 C4 N1 C5 0.000 0.000 0
NEQ CONST_2 C4 N1 C1 C2 0.000 0.000 0
NEQ var_1 C4 N1 C5 C6 -90.313 20.000 1
NEQ var_2 N1 C5 C6 H61 179.999 20.000 3
NEQ CONST_3 O2 C4 C3 C2 180.000 0.000 0
NEQ CONST_4 C4 C3 C2 C1 0.000 0.000 0
NEQ CONST_5 C3 C2 C1 O1 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
NEQ plan-1 N1 0.020
NEQ plan-1 C1 0.020
NEQ plan-1 C4 0.020
NEQ plan-1 C5 0.020
NEQ plan-1 C2 0.020
NEQ plan-1 C3 0.020
NEQ plan-1 O1 0.020
NEQ plan-1 H21 0.020
NEQ plan-1 H31 0.020
NEQ plan-1 O2 0.020
# ------------------------------------------------------
|
