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
|
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
CHP CHP '3-CHLORO-4-HYDROXYPHENYLGLYCINE ' peptide 20 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CHP
#
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
CHP N N NH2 0.000 0.000 0.000 0.000
CHP HN1 H H 0.000 0.745 -0.459 -0.511
CHP HN2 H H 0.000 0.054 0.998 0.166
CHP CA C CH1 0.000 -1.147 -0.774 0.495
CHP HA H H 0.000 -1.150 -0.761 1.594
CHP C1 C CR6 0.000 -2.425 -0.162 -0.018
CHP C6 C CR16 0.000 -3.374 0.304 0.874
CHP H6 H H 0.000 -3.197 0.229 1.940
CHP C5 C CR16 0.000 -4.545 0.865 0.407
CHP H5 H H 0.000 -5.287 1.230 1.106
CHP C4 C CR6 0.000 -4.771 0.960 -0.958
CHP O4 O OH1 0.000 -5.925 1.512 -1.421
CHP HO4 H H 0.000 -5.802 2.463 -1.538
CHP C3 C CR6 0.000 -3.819 0.491 -1.851
CHP C2 C CR16 0.000 -2.645 -0.065 -1.378
CHP HC2 H H 0.000 -1.897 -0.424 -2.074
CHP CL3 CL CL 0.000 -4.098 0.609 -3.561
CHP C C C 0.000 -1.040 -2.196 0.010
CHP O O OC -0.500 -0.476 -2.444 -1.078
CHP OXT O OC -0.500 -1.515 -3.129 0.695
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
CHP N n/a CA START
CHP HN1 N . .
CHP HN2 N . .
CHP CA N C .
CHP HA CA . .
CHP C1 CA C6 .
CHP C6 C1 C5 .
CHP H6 C6 . .
CHP C5 C6 C4 .
CHP H5 C5 . .
CHP C4 C5 C3 .
CHP O4 C4 HO4 .
CHP HO4 O4 . .
CHP C3 C4 CL3 .
CHP C2 C3 HC2 .
CHP HC2 C2 . .
CHP CL3 C3 . .
CHP C CA . END
CHP O C . .
CHP OXT C . .
CHP C1 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
CHP CA N single 1.450 0.020
CHP C CA single 1.500 0.020
CHP C1 CA single 1.480 0.020
CHP HA CA single 1.099 0.020
CHP O C deloc 1.250 0.020
CHP OXT C deloc 1.250 0.020
CHP C1 C2 double 1.390 0.020
CHP C6 C1 single 1.390 0.020
CHP C2 C3 single 1.390 0.020
CHP HC2 C2 single 1.083 0.020
CHP CL3 C3 single 1.795 0.020
CHP C3 C4 double 1.487 0.020
CHP O4 C4 single 1.362 0.020
CHP C4 C5 single 1.390 0.020
CHP HO4 O4 single 0.967 0.020
CHP C5 C6 double 1.390 0.020
CHP H5 C5 single 1.083 0.020
CHP H6 C6 single 1.083 0.020
CHP HN1 N single 1.010 0.020
CHP HN2 N single 1.010 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
CHP HN1 N HN2 120.000 3.000
CHP HN1 N CA 120.000 3.000
CHP HN2 N CA 120.000 3.000
CHP N CA HA 109.470 3.000
CHP N CA C1 109.470 3.000
CHP N CA C 109.470 3.000
CHP HA CA C1 109.470 3.000
CHP HA CA C 108.810 3.000
CHP C1 CA C 109.500 3.000
CHP CA C1 C6 120.000 3.000
CHP CA C1 C2 120.000 3.000
CHP C6 C1 C2 120.000 3.000
CHP C1 C6 H6 120.000 3.000
CHP C1 C6 C5 120.000 3.000
CHP H6 C6 C5 120.000 3.000
CHP C6 C5 H5 120.000 3.000
CHP C6 C5 C4 120.000 3.000
CHP H5 C5 C4 120.000 3.000
CHP C5 C4 O4 120.000 3.000
CHP C5 C4 C3 120.000 3.000
CHP O4 C4 C3 120.000 3.000
CHP C4 O4 HO4 109.470 3.000
CHP C4 C3 C2 120.000 3.000
CHP C4 C3 CL3 120.000 3.000
CHP C2 C3 CL3 120.000 3.000
CHP C3 C2 HC2 120.000 3.000
CHP C3 C2 C1 120.000 3.000
CHP HC2 C2 C1 120.000 3.000
CHP CA C O 118.500 3.000
CHP CA C OXT 118.500 3.000
CHP O C OXT 123.000 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
CHP var_1 HN2 N CA C 175.000 20.000 1
CHP var_2 N CA C1 C6 -119.988 20.000 1
CHP CONST_1 CA C1 C2 C3 180.000 0.000 0
CHP CONST_2 CA C1 C6 C5 180.000 0.000 0
CHP CONST_3 C1 C6 C5 C4 0.000 0.000 0
CHP CONST_4 C6 C5 C4 C3 0.000 0.000 0
CHP var_3 C5 C4 O4 HO4 89.985 20.000 1
CHP CONST_5 C5 C4 C3 CL3 180.000 0.000 0
CHP CONST_6 C4 C3 C2 C1 0.000 0.000 0
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
CHP chir_01 CA N C C1 positiv
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
CHP plan-1 N 0.020
CHP plan-1 CA 0.020
CHP plan-1 HN1 0.020
CHP plan-1 HN2 0.020
CHP plan-2 C 0.020
CHP plan-2 CA 0.020
CHP plan-2 O 0.020
CHP plan-2 OXT 0.020
CHP plan-3 C1 0.020
CHP plan-3 CA 0.020
CHP plan-3 C2 0.020
CHP plan-3 C6 0.020
CHP plan-3 C3 0.020
CHP plan-3 C4 0.020
CHP plan-3 C5 0.020
CHP plan-3 HC2 0.020
CHP plan-3 CL3 0.020
CHP plan-3 O4 0.020
CHP plan-3 H5 0.020
CHP plan-3 H6 0.020
# ------------------------------------------------------
|
