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
|
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
TN7 TN7 'ethyl hydrogen ethylamidophosphate ' non-polymer 21 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TN7
#
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
TN7 O2 O O 0.000 0.000 0.000 0.000
TN7 P P P 0.000 -1.385 0.140 -0.504
TN7 OXT O OH1 0.000 -1.619 1.648 -1.016
TN7 HXT H H 0.000 -2.478 1.907 -1.379
TN7 N N NH1 0.000 -2.471 -0.207 0.734
TN7 HN1 H H 0.000 -2.204 -0.469 1.672
TN7 C3 C CH2 0.000 -3.857 -0.078 0.270
TN7 H31C H H 0.000 -3.873 -0.048 -0.822
TN7 H32C H H 0.000 -4.288 0.844 0.664
TN7 C4 C CH3 0.000 -4.673 -1.276 0.761
TN7 H43C H H 0.000 -4.256 -2.172 0.379
TN7 H42C H H 0.000 -4.658 -1.307 1.821
TN7 H41C H H 0.000 -5.675 -1.186 0.427
TN7 O3 O O2 0.000 -1.618 -0.884 -1.725
TN7 C1 C CH2 0.000 -1.285 -2.272 -1.650
TN7 H11C H H 0.000 -1.852 -2.738 -0.841
TN7 H12C H H 0.000 -0.217 -2.380 -1.453
TN7 C2 C CH3 0.000 -1.633 -2.951 -2.976
TN7 H23C H H 0.000 -2.671 -2.847 -3.170
TN7 H22C H H 0.000 -1.084 -2.500 -3.763
TN7 H21C H H 0.000 -1.389 -3.981 -2.925
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
TN7 O2 n/a P START
TN7 P O2 O3 .
TN7 OXT P HXT .
TN7 HXT OXT . .
TN7 N P C3 .
TN7 HN1 N . .
TN7 C3 N C4 .
TN7 H31C C3 . .
TN7 H32C C3 . .
TN7 C4 C3 H41C .
TN7 H43C C4 . .
TN7 H42C C4 . .
TN7 H41C C4 . .
TN7 O3 P C1 .
TN7 C1 O3 C2 .
TN7 H11C C1 . .
TN7 H12C C1 . .
TN7 C2 C1 H21C .
TN7 H23C C2 . .
TN7 H22C C2 . .
TN7 H21C 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
TN7 C2 C1 single 1.513 0.020
TN7 C1 O3 single 1.426 0.020
TN7 O3 P single 1.610 0.020
TN7 P O2 double 1.480 0.020
TN7 N P single 1.750 0.020
TN7 OXT P single 1.610 0.020
TN7 C3 N single 1.450 0.020
TN7 C4 C3 single 1.513 0.020
TN7 H21C C2 single 1.059 0.020
TN7 H22C C2 single 1.059 0.020
TN7 H23C C2 single 1.059 0.020
TN7 H11C C1 single 1.092 0.020
TN7 H12C C1 single 1.092 0.020
TN7 HN1 N single 1.010 0.020
TN7 HXT OXT single 0.967 0.020
TN7 H31C C3 single 1.092 0.020
TN7 H32C C3 single 1.092 0.020
TN7 H41C C4 single 1.059 0.020
TN7 H42C C4 single 1.059 0.020
TN7 H43C C4 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
TN7 O2 P N 109.500 3.000
TN7 O2 P OXT 109.500 3.000
TN7 O2 P O3 109.500 3.000
TN7 N P OXT 109.500 3.000
TN7 N P O3 109.500 3.000
TN7 OXT P O3 109.500 3.000
TN7 P N HN1 120.000 3.000
TN7 P N C3 120.000 3.000
TN7 HN1 N C3 118.500 3.000
TN7 N C3 H31C 109.470 3.000
TN7 N C3 H32C 109.470 3.000
TN7 N C3 C4 112.000 3.000
TN7 H31C C3 H32C 107.900 3.000
TN7 H31C C3 C4 109.470 3.000
TN7 H32C C3 C4 109.470 3.000
TN7 C3 C4 H43C 109.470 3.000
TN7 C3 C4 H42C 109.470 3.000
TN7 C3 C4 H41C 109.470 3.000
TN7 H43C C4 H42C 109.470 3.000
TN7 H43C C4 H41C 109.470 3.000
TN7 H42C C4 H41C 109.470 3.000
TN7 P OXT HXT 120.000 3.000
TN7 P O3 C1 120.500 3.000
TN7 O3 C1 H11C 109.470 3.000
TN7 O3 C1 H12C 109.470 3.000
TN7 O3 C1 C2 109.470 3.000
TN7 H11C C1 H12C 107.900 3.000
TN7 H11C C1 C2 109.470 3.000
TN7 H12C C1 C2 109.470 3.000
TN7 C1 C2 H23C 109.470 3.000
TN7 C1 C2 H22C 109.470 3.000
TN7 C1 C2 H21C 109.470 3.000
TN7 H23C C2 H22C 109.470 3.000
TN7 H23C C2 H21C 109.470 3.000
TN7 H22C C2 H21C 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
TN7 var_1 O2 P N C3 -179.987 20.000 1
TN7 var_2 P N C3 C4 134.992 20.000 3
TN7 var_3 N C3 C4 H41C 179.988 20.000 3
TN7 var_4 O2 P OXT HXT 179.971 20.000 1
TN7 var_5 O2 P O3 C1 49.983 20.000 1
TN7 var_6 P O3 C1 C2 -179.988 20.000 1
TN7 var_7 O3 C1 C2 H21C -179.974 20.000 3
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
TN7 plan-1 N 0.020
TN7 plan-1 P 0.000
TN7 plan-1 C3 0.000
TN7 plan-1 HN1 0.000
# ------------------------------------------------------
|
