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
|
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
295 295 '(2S,3S)-3-(4-fluorophenyl)-2,3-dihyd' non-polymer 22 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_295
#
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
295 F1 F F 0.000 0.000 0.000 0.000
295 C5 C CR6 0.000 -1.345 0.056 -0.110
295 C C CR16 0.000 -2.014 -0.859 -0.904
295 H H H 0.000 -1.458 -1.619 -1.439
295 C4 C CR16 0.000 -2.056 1.028 0.573
295 H4 H H 0.000 -1.533 1.745 1.195
295 C3 C CR16 0.000 -3.432 1.084 0.460
295 H3 H H 0.000 -3.989 1.844 0.994
295 C2 C CR6 0.000 -4.099 0.169 -0.333
295 C1 C CR16 0.000 -3.390 -0.802 -1.015
295 H1 H H 0.000 -3.914 -1.517 -1.637
295 C6 C CH1 0.000 -5.600 0.231 -0.455
295 H6 H H 0.000 -5.917 -0.302 -1.363
295 O4 O OH1 0.000 -6.015 1.596 -0.536
295 HO4 H H 0.000 -5.737 2.064 0.263
295 C7 C CH1 0.000 -6.239 -0.424 0.771
295 H7 H H 0.000 -5.923 0.109 1.678
295 O3 O OH1 0.000 -5.823 -1.790 0.852
295 HO3 H H 0.000 -6.101 -2.259 0.053
295 C8 C C 0.000 -7.740 -0.363 0.649
295 O1 O OC -0.500 -8.402 -1.419 0.538
295 O O OC -0.500 -8.322 0.744 0.659
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
295 F1 n/a C5 START
295 C5 F1 C4 .
295 C C5 H .
295 H C . .
295 C4 C5 C3 .
295 H4 C4 . .
295 C3 C4 C2 .
295 H3 C3 . .
295 C2 C3 C6 .
295 C1 C2 H1 .
295 H1 C1 . .
295 C6 C2 C7 .
295 H6 C6 . .
295 O4 C6 HO4 .
295 HO4 O4 . .
295 C7 C6 C8 .
295 H7 C7 . .
295 O3 C7 HO3 .
295 HO3 O3 . .
295 C8 C7 O .
295 O1 C8 . .
295 O C8 . END
295 C1 C . 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
295 C1 C double 1.390 0.020
295 C1 C2 single 1.390 0.020
295 H1 C1 single 1.083 0.020
295 C C5 single 1.390 0.020
295 H C single 1.083 0.020
295 C5 F1 single 1.345 0.020
295 C4 C5 double 1.390 0.020
295 C3 C4 single 1.390 0.020
295 H4 C4 single 1.083 0.020
295 C2 C3 double 1.390 0.020
295 H3 C3 single 1.083 0.020
295 C6 C2 single 1.480 0.020
295 C7 C6 single 1.524 0.020
295 O4 C6 single 1.432 0.020
295 H6 C6 single 1.099 0.020
295 HO4 O4 single 0.967 0.020
295 O3 C7 single 1.432 0.020
295 C8 C7 single 1.500 0.020
295 H7 C7 single 1.099 0.020
295 O1 C8 deloc 1.250 0.020
295 O C8 deloc 1.250 0.020
295 HO3 O3 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
295 F1 C5 C 120.000 3.000
295 F1 C5 C4 120.000 3.000
295 C C5 C4 120.000 3.000
295 C5 C H 120.000 3.000
295 C5 C C1 120.000 3.000
295 H C C1 120.000 3.000
295 C5 C4 H4 120.000 3.000
295 C5 C4 C3 120.000 3.000
295 H4 C4 C3 120.000 3.000
295 C4 C3 H3 120.000 3.000
295 C4 C3 C2 120.000 3.000
295 H3 C3 C2 120.000 3.000
295 C3 C2 C1 120.000 3.000
295 C3 C2 C6 120.000 3.000
295 C1 C2 C6 120.000 3.000
295 C2 C1 H1 120.000 3.000
295 C2 C1 C 120.000 3.000
295 H1 C1 C 120.000 3.000
295 C2 C6 H6 109.470 3.000
295 C2 C6 O4 109.470 3.000
295 C2 C6 C7 109.470 3.000
295 H6 C6 O4 109.470 3.000
295 H6 C6 C7 108.340 3.000
295 O4 C6 C7 109.470 3.000
295 C6 O4 HO4 109.470 3.000
295 C6 C7 H7 108.340 3.000
295 C6 C7 O3 109.470 3.000
295 C6 C7 C8 109.470 3.000
295 H7 C7 O3 109.470 3.000
295 H7 C7 C8 108.810 3.000
295 O3 C7 C8 109.470 3.000
295 C7 O3 HO3 109.470 3.000
295 C7 C8 O1 118.500 3.000
295 C7 C8 O 118.500 3.000
295 O1 C8 O 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
295 CONST_1 F1 C5 C C1 180.000 0.000 0
295 CONST_2 F1 C5 C4 C3 180.000 0.000 0
295 CONST_3 C5 C4 C3 C2 0.000 0.000 0
295 CONST_4 C4 C3 C2 C6 180.000 0.000 0
295 CONST_5 C3 C2 C1 C 0.000 0.000 0
295 CONST_6 C2 C1 C C5 0.000 0.000 0
295 var_1 C3 C2 C6 C7 -80.028 20.000 1
295 var_2 C2 C6 O4 HO4 -59.997 20.000 1
295 var_3 C2 C6 C7 C8 -179.983 20.000 3
295 var_4 C6 C7 O3 HO3 -59.948 20.000 1
295 var_5 C6 C7 C8 O -64.994 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
295 chir_01 C6 C2 O4 C7 positiv
295 chir_02 C7 C6 C8 O3 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
295 plan-1 C1 0.020
295 plan-1 C 0.020
295 plan-1 C2 0.020
295 plan-1 H1 0.020
295 plan-1 C5 0.020
295 plan-1 C4 0.020
295 plan-1 C3 0.020
295 plan-1 H 0.020
295 plan-1 F1 0.020
295 plan-1 H4 0.020
295 plan-1 H3 0.020
295 plan-1 C6 0.020
295 plan-2 C8 0.020
295 plan-2 C7 0.020
295 plan-2 O1 0.020
295 plan-2 O 0.020
# ------------------------------------------------------
|
