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
MFG MFG '(1Z)-4-(4-FLUOROPHENYL)-2-METHYLIDEN' non-polymer 25 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MFG
#
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
MFG F1 F F 0.000 0.000 0.000 0.000
MFG C2 C CR6 0.000 -0.702 -0.001 -1.150
MFG C14 C CR16 0.000 -0.048 0.267 -2.357
MFG H14 H H 0.000 1.016 0.467 -2.364
MFG C13 C CR16 0.000 -0.767 0.278 -3.552
MFG H13 H H 0.000 -0.263 0.493 -4.485
MFG C5 C CR6 0.000 -2.137 0.010 -3.543
MFG C4 C CR16 0.000 -2.790 -0.251 -2.334
MFG H4 H H 0.000 -3.856 -0.444 -2.326
MFG C3 C CR16 0.000 -2.072 -0.264 -1.136
MFG H3 H H 0.000 -2.576 -0.477 -0.201
MFG C6 C CH2 0.000 -2.899 0.037 -4.851
MFG H6C1 H H 0.000 -2.302 0.601 -5.571
MFG H6C2 H H 0.000 -3.842 0.560 -4.673
MFG C7 C CH2 0.000 -3.185 -1.355 -5.403
MFG H7C1 H H 0.000 -3.155 -2.072 -4.580
MFG H7C2 H H 0.000 -2.413 -1.608 -6.133
MFG C8 C C 0.000 -4.546 -1.402 -6.067
MFG CAA C C2 0.000 -4.779 -0.681 -7.185
MFG HAB H H 0.000 -5.747 -0.713 -7.669
MFG HAA H H 0.000 -4.001 -0.061 -7.613
MFG C9 C C1 0.000 -5.592 -2.268 -5.460
MFG H9 H H 0.000 -5.287 -3.212 -5.041
MFG N10 N N 0.000 -6.818 -1.960 -5.407
MFG H10 H H 0.000 -7.445 -2.557 -5.005
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
MFG F1 n/a C2 START
MFG C2 F1 C14 .
MFG C14 C2 C13 .
MFG H14 C14 . .
MFG C13 C14 C5 .
MFG H13 C13 . .
MFG C5 C13 C6 .
MFG C4 C5 C3 .
MFG H4 C4 . .
MFG C3 C4 H3 .
MFG H3 C3 . .
MFG C6 C5 C7 .
MFG H6C1 C6 . .
MFG H6C2 C6 . .
MFG C7 C6 C8 .
MFG H7C1 C7 . .
MFG H7C2 C7 . .
MFG C8 C7 C9 .
MFG CAA C8 HAA .
MFG HAB CAA . .
MFG HAA CAA . .
MFG C9 C8 N10 .
MFG H9 C9 . .
MFG N10 C9 H10 .
MFG H10 N10 . END
MFG C2 C3 . 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
MFG C2 F1 single 1.345 0.020
MFG C2 C3 single 1.390 0.020
MFG C14 C2 double 1.390 0.020
MFG C3 C4 double 1.390 0.020
MFG C4 C5 single 1.390 0.020
MFG C6 C5 single 1.511 0.020
MFG C5 C13 double 1.390 0.020
MFG C7 C6 single 1.524 0.020
MFG C8 C7 single 1.510 0.020
MFG C9 C8 single 1.475 0.020
MFG CAA C8 double 1.320 0.020
MFG N10 C9 double 1.260 0.020
MFG C13 C14 single 1.390 0.020
MFG H3 C3 single 1.083 0.020
MFG H14 C14 single 1.083 0.020
MFG H4 C4 single 1.083 0.020
MFG H6C1 C6 single 1.092 0.020
MFG H6C2 C6 single 1.092 0.020
MFG H13 C13 single 1.083 0.020
MFG H7C1 C7 single 1.092 0.020
MFG H7C2 C7 single 1.092 0.020
MFG H9 C9 single 1.077 0.020
MFG HAA CAA single 1.077 0.020
MFG H10 N10 single 0.954 0.020
MFG HAB CAA single 1.077 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
MFG F1 C2 C14 120.000 3.000
MFG F1 C2 C3 120.000 3.000
MFG C14 C2 C3 120.000 3.000
MFG C2 C14 H14 120.000 3.000
MFG C2 C14 C13 120.000 3.000
MFG H14 C14 C13 120.000 3.000
MFG C14 C13 H13 120.000 3.000
MFG C14 C13 C5 120.000 3.000
MFG H13 C13 C5 120.000 3.000
MFG C13 C5 C4 120.000 3.000
MFG C13 C5 C6 120.000 3.000
MFG C4 C5 C6 120.000 3.000
MFG C5 C4 H4 120.000 3.000
MFG C5 C4 C3 120.000 3.000
MFG H4 C4 C3 120.000 3.000
MFG C4 C3 H3 120.000 3.000
MFG C4 C3 C2 120.000 3.000
MFG H3 C3 C2 120.000 3.000
MFG C5 C6 H6C1 109.470 3.000
MFG C5 C6 H6C2 109.470 3.000
MFG C5 C6 C7 109.470 3.000
MFG H6C1 C6 H6C2 107.900 3.000
MFG H6C1 C6 C7 109.470 3.000
MFG H6C2 C6 C7 109.470 3.000
MFG C6 C7 H7C1 109.470 3.000
MFG C6 C7 H7C2 109.470 3.000
MFG C6 C7 C8 109.470 3.000
MFG H7C1 C7 H7C2 107.900 3.000
MFG H7C1 C7 C8 109.470 3.000
MFG H7C2 C7 C8 109.470 3.000
MFG C7 C8 CAA 120.000 3.000
MFG C7 C8 C9 120.000 3.000
MFG CAA C8 C9 120.000 3.000
MFG C8 CAA HAB 120.000 3.000
MFG C8 CAA HAA 120.000 3.000
MFG HAB CAA HAA 120.000 3.000
MFG C8 C9 H9 120.000 3.000
MFG C8 C9 N10 120.000 3.000
MFG H9 C9 N10 120.000 3.000
MFG C9 N10 H10 120.000 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
MFG CONST_1 F1 C2 C3 C4 180.000 0.000 0
MFG CONST_2 F1 C2 C14 C13 180.000 0.000 0
MFG CONST_3 C2 C14 C13 C5 0.000 0.000 0
MFG CONST_4 C14 C13 C5 C6 180.000 0.000 0
MFG CONST_5 C13 C5 C4 C3 0.000 0.000 0
MFG CONST_6 C5 C4 C3 C2 0.000 0.000 0
MFG var_1 C13 C5 C6 C7 101.977 20.000 2
MFG var_2 C5 C6 C7 C8 143.519 20.000 3
MFG var_3 C6 C7 C8 C9 -114.983 20.000 3
MFG CONST_7 C7 C8 CAA HAA -0.338 0.000 0
MFG var_4 C7 C8 C9 N10 142.630 20.000 1
MFG CONST_8 C8 C9 N10 H10 -179.996 0.000 0
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
MFG plan-1 C2 0.020
MFG plan-1 F1 0.020
MFG plan-1 C3 0.020
MFG plan-1 C14 0.020
MFG plan-1 C4 0.020
MFG plan-1 C5 0.020
MFG plan-1 C13 0.020
MFG plan-1 H3 0.020
MFG plan-1 H4 0.020
MFG plan-1 C6 0.020
MFG plan-1 H13 0.020
MFG plan-1 H14 0.020
MFG plan-2 C8 0.020
MFG plan-2 C7 0.020
MFG plan-2 C9 0.020
MFG plan-2 CAA 0.020
MFG plan-2 HAA 0.020
MFG plan-2 HAB 0.020
MFG plan-2 H9 0.020
MFG plan-3 C9 0.020
MFG plan-3 C8 0.020
MFG plan-3 N10 0.020
MFG plan-3 H9 0.020
MFG plan-3 H10 0.020
# ------------------------------------------------------
|
