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
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
|
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
286 286 '2-ethenyl-1-methylpyridinium ' non-polymer 19 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_286
#
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
286 C22 C C2 0.000 0.000 0.000 0.000
286 H221 H H 0.000 0.994 0.404 0.109
286 H222 H H 0.000 -0.132 -1.057 -0.169
286 C21 C C1 0.000 -1.056 0.800 0.073
286 H21 H H 0.000 -0.920 1.865 0.159
286 C2 C CR6 0.000 -2.419 0.228 0.037
286 C3 C CR16 0.000 -2.590 -1.156 0.038
286 H3 H H 0.000 -1.731 -1.815 0.064
286 C4 C CR16 0.000 -3.872 -1.675 0.004
286 H4 H H 0.000 -4.036 -2.745 0.003
286 C5 C CR16 0.000 -4.943 -0.793 -0.029
286 H5 H H 0.000 -5.959 -1.167 -0.060
286 C6 C CR16 0.000 -4.702 0.569 -0.021
286 H6 H H 0.000 -5.536 1.260 -0.038
286 N1 N NR6 1.000 -3.471 1.038 0.006
286 C1N C CH3 0.000 -3.258 2.487 0.007
286 H1N3 H H 0.000 -4.119 2.969 0.391
286 H1N2 H H 0.000 -2.423 2.721 0.614
286 H1N1 H H 0.000 -3.079 2.818 -0.983
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
286 C22 n/a C21 START
286 H221 C22 . .
286 H222 C22 . .
286 C21 C22 C2 .
286 H21 C21 . .
286 C2 C21 C3 .
286 C3 C2 C4 .
286 H3 C3 . .
286 C4 C3 C5 .
286 H4 C4 . .
286 C5 C4 C6 .
286 H5 C5 . .
286 C6 C5 N1 .
286 H6 C6 . .
286 N1 C6 C1N .
286 C1N N1 H1N1 .
286 H1N3 C1N . .
286 H1N2 C1N . .
286 H1N1 C1N . END
286 N1 C2 . 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
286 C1N N1 single 1.465 0.020
286 N1 C2 double 1.337 0.020
286 N1 C6 single 1.337 0.020
286 C3 C2 single 1.390 0.020
286 C2 C21 single 1.480 0.020
286 C4 C3 double 1.390 0.020
286 C21 C22 double 1.320 0.020
286 C5 C4 single 1.390 0.020
286 C6 C5 double 1.390 0.020
286 H1N1 C1N single 1.059 0.020
286 H1N2 C1N single 1.059 0.020
286 H1N3 C1N single 1.059 0.020
286 H3 C3 single 1.083 0.020
286 H21 C21 single 1.077 0.020
286 H221 C22 single 1.077 0.020
286 H222 C22 single 1.077 0.020
286 H4 C4 single 1.083 0.020
286 H5 C5 single 1.083 0.020
286 H6 C6 single 1.083 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
286 H221 C22 H222 120.000 3.000
286 H221 C22 C21 120.000 3.000
286 H222 C22 C21 120.000 3.000
286 C22 C21 H21 120.000 3.000
286 C22 C21 C2 120.000 3.000
286 H21 C21 C2 120.000 3.000
286 C21 C2 C3 120.000 3.000
286 C21 C2 N1 120.000 3.000
286 C3 C2 N1 120.000 3.000
286 C2 C3 H3 120.000 3.000
286 C2 C3 C4 120.000 3.000
286 H3 C3 C4 120.000 3.000
286 C3 C4 H4 120.000 3.000
286 C3 C4 C5 120.000 3.000
286 H4 C4 C5 120.000 3.000
286 C4 C5 H5 120.000 3.000
286 C4 C5 C6 120.000 3.000
286 H5 C5 C6 120.000 3.000
286 C5 C6 H6 120.000 3.000
286 C5 C6 N1 120.000 3.000
286 H6 C6 N1 120.000 3.000
286 C6 N1 C1N 120.000 3.000
286 C6 N1 C2 120.000 3.000
286 C1N N1 C2 120.000 3.000
286 N1 C1N H1N3 109.470 3.000
286 N1 C1N H1N2 109.470 3.000
286 N1 C1N H1N1 109.470 3.000
286 H1N3 C1N H1N2 109.470 3.000
286 H1N3 C1N H1N1 109.470 3.000
286 H1N2 C1N H1N1 109.470 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
286 CONST_1 H222 C22 C21 C2 5.146 0.000 0
286 var_1 C22 C21 C2 C3 5.279 20.000 1
286 CONST_2 C21 C2 C3 C4 180.000 0.000 0
286 CONST_3 C2 C3 C4 C5 0.000 0.000 0
286 CONST_4 C3 C4 C5 C6 0.000 0.000 0
286 CONST_5 C4 C5 C6 N1 0.000 0.000 0
286 CONST_6 C5 C6 N1 C1N 180.000 0.000 0
286 CONST_7 C6 N1 C2 C21 180.000 0.000 0
286 var_2 C6 N1 C1N H1N1 -96.112 20.000 1
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
286 plan-1 N1 0.020
286 plan-1 C1N 0.020
286 plan-1 C2 0.020
286 plan-1 C6 0.020
286 plan-1 C3 0.020
286 plan-1 C4 0.020
286 plan-1 C5 0.020
286 plan-1 C21 0.020
286 plan-1 H3 0.020
286 plan-1 H4 0.020
286 plan-1 H5 0.020
286 plan-1 H6 0.020
286 plan-1 H21 0.020
286 plan-2 C21 0.020
286 plan-2 C2 0.020
286 plan-2 C22 0.020
286 plan-2 H21 0.020
286 plan-2 H221 0.020
286 plan-2 H222 0.020
# ------------------------------------------------------
|
