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
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
|
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
NET NET 'TETRAETHYLAMMONIUM ION ' non-polymer 29 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NET
#
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
NET C8 C CH3 0.000 0.000 0.000 0.000
NET H81 H H 0.000 -0.315 -0.782 0.643
NET H82 H H 0.000 0.795 -0.347 -0.609
NET H83 H H 0.000 0.338 0.818 0.584
NET C7 C CH2 0.000 -1.169 0.444 -0.882
NET H71 H H 0.000 -1.513 -0.401 -1.482
NET H72 H H 0.000 -0.839 1.248 -1.544
NET N1 N NT 1.000 -2.268 0.925 -0.035
NET C5 C CH2 0.000 -2.709 -0.157 0.854
NET H51 H H 0.000 -3.526 0.202 1.485
NET H52 H H 0.000 -1.876 -0.472 1.485
NET C6 C CH3 0.000 -3.194 -1.342 0.016
NET H63 H H 0.000 -2.402 -1.692 -0.597
NET H62 H H 0.000 -3.514 -2.125 0.655
NET H61 H H 0.000 -4.003 -1.038 -0.598
NET C3 C CH2 0.000 -1.803 2.062 0.771
NET H31 H H 0.000 -0.971 1.744 1.401
NET H32 H H 0.000 -2.621 2.418 1.401
NET C4 C CH3 0.000 -1.343 3.190 -0.155
NET H43 H H 0.000 -0.549 2.846 -0.769
NET H42 H H 0.000 -2.150 3.500 -0.769
NET H41 H H 0.000 -1.007 4.012 0.423
NET C1 C CH2 0.000 -3.389 1.351 -0.882
NET H11 H H 0.000 -3.733 0.505 -1.482
NET H12 H H 0.000 -3.059 2.154 -1.544
NET C2 C CH3 0.000 -4.534 1.852 0.000
NET H23 H H 0.000 -4.856 1.073 0.644
NET H22 H H 0.000 -4.203 2.673 0.583
NET H21 H H 0.000 -5.346 2.160 -0.609
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
NET C8 n/a C7 START
NET H81 C8 . .
NET H82 C8 . .
NET H83 C8 . .
NET C7 C8 N1 .
NET H71 C7 . .
NET H72 C7 . .
NET N1 C7 C1 .
NET C5 N1 C6 .
NET H51 C5 . .
NET H52 C5 . .
NET C6 C5 H61 .
NET H63 C6 . .
NET H62 C6 . .
NET H61 C6 . .
NET C3 N1 C4 .
NET H31 C3 . .
NET H32 C3 . .
NET C4 C3 H41 .
NET H43 C4 . .
NET H42 C4 . .
NET H41 C4 . .
NET C1 N1 C2 .
NET H11 C1 . .
NET H12 C1 . .
NET C2 C1 H21 .
NET H23 C2 . .
NET H22 C2 . .
NET H21 C2 . 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
NET C1 N1 single 1.469 0.020
NET C3 N1 single 1.469 0.020
NET C5 N1 single 1.469 0.020
NET N1 C7 single 1.469 0.020
NET C2 C1 single 1.513 0.020
NET H11 C1 single 1.092 0.020
NET H12 C1 single 1.092 0.020
NET H21 C2 single 1.059 0.020
NET H22 C2 single 1.059 0.020
NET H23 C2 single 1.059 0.020
NET C4 C3 single 1.513 0.020
NET H31 C3 single 1.092 0.020
NET H32 C3 single 1.092 0.020
NET H41 C4 single 1.059 0.020
NET H42 C4 single 1.059 0.020
NET H43 C4 single 1.059 0.020
NET C6 C5 single 1.513 0.020
NET H51 C5 single 1.092 0.020
NET H52 C5 single 1.092 0.020
NET H61 C6 single 1.059 0.020
NET H62 C6 single 1.059 0.020
NET H63 C6 single 1.059 0.020
NET C7 C8 single 1.513 0.020
NET H71 C7 single 1.092 0.020
NET H72 C7 single 1.092 0.020
NET H81 C8 single 1.059 0.020
NET H82 C8 single 1.059 0.020
NET H83 C8 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
NET H81 C8 H82 109.470 3.000
NET H81 C8 H83 109.470 3.000
NET H82 C8 H83 109.470 3.000
NET H81 C8 C7 109.470 3.000
NET H82 C8 C7 109.470 3.000
NET H83 C8 C7 109.470 3.000
NET C8 C7 H71 109.470 3.000
NET C8 C7 H72 109.470 3.000
NET C8 C7 N1 109.500 3.000
NET H71 C7 H72 107.900 3.000
NET H71 C7 N1 109.470 3.000
NET H72 C7 N1 109.470 3.000
NET C7 N1 C5 109.470 3.000
NET C7 N1 C3 109.470 3.000
NET C7 N1 C1 109.470 3.000
NET C5 N1 C3 109.470 3.000
NET C5 N1 C1 109.470 3.000
NET C3 N1 C1 109.470 3.000
NET N1 C5 H51 109.470 3.000
NET N1 C5 H52 109.470 3.000
NET N1 C5 C6 109.500 3.000
NET H51 C5 H52 107.900 3.000
NET H51 C5 C6 109.470 3.000
NET H52 C5 C6 109.470 3.000
NET C5 C6 H63 109.470 3.000
NET C5 C6 H62 109.470 3.000
NET C5 C6 H61 109.470 3.000
NET H63 C6 H62 109.470 3.000
NET H63 C6 H61 109.470 3.000
NET H62 C6 H61 109.470 3.000
NET N1 C3 H31 109.470 3.000
NET N1 C3 H32 109.470 3.000
NET N1 C3 C4 109.500 3.000
NET H31 C3 H32 107.900 3.000
NET H31 C3 C4 109.470 3.000
NET H32 C3 C4 109.470 3.000
NET C3 C4 H43 109.470 3.000
NET C3 C4 H42 109.470 3.000
NET C3 C4 H41 109.470 3.000
NET H43 C4 H42 109.470 3.000
NET H43 C4 H41 109.470 3.000
NET H42 C4 H41 109.470 3.000
NET N1 C1 H11 109.470 3.000
NET N1 C1 H12 109.470 3.000
NET N1 C1 C2 109.500 3.000
NET H11 C1 H12 107.900 3.000
NET H11 C1 C2 109.470 3.000
NET H12 C1 C2 109.470 3.000
NET C1 C2 H23 109.470 3.000
NET C1 C2 H22 109.470 3.000
NET C1 C2 H21 109.470 3.000
NET H23 C2 H22 109.470 3.000
NET H23 C2 H21 109.470 3.000
NET H22 C2 H21 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
NET var_1 H83 C8 C7 N1 -59.959 20.000 3
NET var_2 C8 C7 N1 C1 -179.998 20.000 1
NET var_3 C7 N1 C5 C6 -59.998 20.000 1
NET var_4 N1 C5 C6 H61 -59.971 20.000 3
NET var_5 C7 N1 C3 C4 59.995 20.000 1
NET var_6 N1 C3 C4 H41 179.986 20.000 3
NET var_7 C7 N1 C1 C2 -179.998 20.000 1
NET var_8 N1 C1 C2 H21 -179.986 20.000 3
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
NET chir_01 N1 C1 C3 C5 negativ
# ------------------------------------------------------
|
