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
|
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
LNO LNO 'L-LEUCYL-HYDROXYLAMINE ' non-polymer 24 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LNO
#
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
LNO O O O 0.000 0.000 0.000 0.000
LNO C C C 0.000 -0.765 0.466 0.818
LNO N2 N NH1 0.000 -0.285 1.033 1.941
LNO HN2 H H 0.000 -0.922 1.422 2.621
LNO ON2 O OH1 0.000 1.111 1.085 2.169
LNO HO2 H H 0.000 1.463 1.492 2.977
LNO CA C CH1 0.000 -2.250 0.411 0.575
LNO HA H H 0.000 -2.732 1.274 1.057
LNO N N NH2 0.000 -2.512 0.449 -0.870
LNO HN2A H H 0.000 -1.752 0.597 -1.523
LNO HN1 H H 0.000 -3.454 0.327 -1.222
LNO CB C CH2 0.000 -2.815 -0.882 1.163
LNO HB1 H H 0.000 -2.619 -0.909 2.237
LNO HB2 H H 0.000 -2.336 -1.738 0.684
LNO CG C CH1 0.000 -4.325 -0.937 0.917
LNO HG H H 0.000 -4.522 -0.909 -0.164
LNO CD2 C CH3 0.000 -4.994 0.263 1.588
LNO HD23 H H 0.000 -4.603 1.160 1.181
LNO HD22 H H 0.000 -6.039 0.227 1.418
LNO HD21 H H 0.000 -4.806 0.237 2.630
LNO CD1 C CH3 0.000 -4.890 -2.230 1.505
LNO HD13 H H 0.000 -4.427 -3.062 1.042
LNO HD12 H H 0.000 -4.702 -2.257 2.547
LNO HD11 H H 0.000 -5.935 -2.269 1.335
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
LNO O n/a C START
LNO C O CA .
LNO N2 C ON2 .
LNO HN2 N2 . .
LNO ON2 N2 HO2 .
LNO HO2 ON2 . .
LNO CA C CB .
LNO HA CA . .
LNO N CA HN1 .
LNO HN2A N . .
LNO HN1 N . .
LNO CB CA CG .
LNO HB1 CB . .
LNO HB2 CB . .
LNO CG CB CD1 .
LNO HG CG . .
LNO CD2 CG HD21 .
LNO HD23 CD2 . .
LNO HD22 CD2 . .
LNO HD21 CD2 . .
LNO CD1 CG HD11 .
LNO HD13 CD1 . .
LNO HD12 CD1 . .
LNO HD11 CD1 . 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
LNO N CA single 1.450 0.020
LNO HN1 N single 1.010 0.020
LNO HN2A N single 1.010 0.020
LNO CA C single 1.500 0.020
LNO CB CA single 1.524 0.020
LNO HA CA single 1.099 0.020
LNO C O double 1.220 0.020
LNO N2 C single 1.330 0.020
LNO CG CB single 1.524 0.020
LNO HB1 CB single 1.092 0.020
LNO HB2 CB single 1.092 0.020
LNO CD1 CG single 1.524 0.020
LNO CD2 CG single 1.524 0.020
LNO HG CG single 1.099 0.020
LNO HD11 CD1 single 1.059 0.020
LNO HD12 CD1 single 1.059 0.020
LNO HD13 CD1 single 1.059 0.020
LNO HD21 CD2 single 1.059 0.020
LNO HD22 CD2 single 1.059 0.020
LNO HD23 CD2 single 1.059 0.020
LNO ON2 N2 single 1.392 0.020
LNO HN2 N2 single 1.010 0.020
LNO HO2 ON2 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
LNO O C N2 123.000 3.000
LNO O C CA 120.500 3.000
LNO N2 C CA 116.500 3.000
LNO C N2 HN2 120.000 3.000
LNO C N2 ON2 120.000 3.000
LNO HN2 N2 ON2 120.200 3.000
LNO N2 ON2 HO2 120.000 3.000
LNO C CA HA 108.810 3.000
LNO C CA N 109.470 3.000
LNO C CA CB 109.470 3.000
LNO HA CA N 109.470 3.000
LNO HA CA CB 108.340 3.000
LNO N CA CB 109.470 3.000
LNO CA N HN2A 120.000 3.000
LNO CA N HN1 120.000 3.000
LNO HN2A N HN1 120.000 3.000
LNO CA CB HB1 109.470 3.000
LNO CA CB HB2 109.470 3.000
LNO CA CB CG 111.000 3.000
LNO HB1 CB HB2 107.900 3.000
LNO HB1 CB CG 109.470 3.000
LNO HB2 CB CG 109.470 3.000
LNO CB CG HG 108.340 3.000
LNO CB CG CD2 111.000 3.000
LNO CB CG CD1 111.000 3.000
LNO HG CG CD2 108.340 3.000
LNO HG CG CD1 108.340 3.000
LNO CD2 CG CD1 111.000 3.000
LNO CG CD2 HD23 109.470 3.000
LNO CG CD2 HD22 109.470 3.000
LNO CG CD2 HD21 109.470 3.000
LNO HD23 CD2 HD22 109.470 3.000
LNO HD23 CD2 HD21 109.470 3.000
LNO HD22 CD2 HD21 109.470 3.000
LNO CG CD1 HD13 109.470 3.000
LNO CG CD1 HD12 109.470 3.000
LNO CG CD1 HD11 109.470 3.000
LNO HD13 CD1 HD12 109.470 3.000
LNO HD13 CD1 HD11 109.470 3.000
LNO HD12 CD1 HD11 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
LNO CONST_1 O C N2 ON2 0.000 0.000 0
LNO var_1 C N2 ON2 HO2 -179.970 20.000 1
LNO var_2 O C CA CB 90.054 20.000 3
LNO var_3 C CA N HN1 173.848 20.000 1
LNO var_4 C CA CB CG 179.959 20.000 3
LNO var_5 CA CB CG CD1 180.000 20.000 3
LNO var_6 CB CG CD2 HD21 -60.048 20.000 3
LNO var_7 CB CG CD1 HD11 -179.970 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
LNO chir_01 CA N C CB positiv
LNO chir_02 CG CB CD1 CD2 negativ
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
LNO plan-1 N 0.020
LNO plan-1 CA 0.020
LNO plan-1 HN1 0.020
LNO plan-1 HN2A 0.020
LNO plan-2 C 0.020
LNO plan-2 CA 0.020
LNO plan-2 O 0.020
LNO plan-2 N2 0.020
LNO plan-2 HN2 0.020
LNO plan-3 N2 0.020
LNO plan-3 C 0.020
LNO plan-3 ON2 0.020
LNO plan-3 HN2 0.020
# ------------------------------------------------------
|
