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
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
|
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
LLF LLF '"(4-{(E)-[(2,2-DIFLUOROETHYL)IMINO]M' non-polymer 31 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LLF
#
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
LLF OP3 O OP -0.666 0.000 0.000 0.000
LLF P P P 0.000 -0.208 1.096 -1.022
LLF OP1 O OP -0.666 -0.275 0.489 -2.407
LLF OP2 O OP -0.666 0.946 2.072 -0.956
LLF O4P O O2 0.000 -1.584 1.870 -0.707
LLF C5M C CH2 0.000 -2.614 0.881 -0.668
LLF H5M1 H H 0.000 -2.390 0.153 0.114
LLF H5M2 H H 0.000 -2.666 0.373 -1.634
LLF C5 C CR6 0.000 -3.936 1.543 -0.376
LLF C6 C CR16 0.000 -4.009 2.909 -0.193
LLF H6 H H 0.000 -3.107 3.504 -0.260
LLF N1 N NRD6 0.000 -5.160 3.501 0.062
LLF C2 C CR6 0.000 -6.288 2.828 0.158
LLF C2A C CH3 0.000 -7.570 3.563 0.452
LLF H2A3 H H 0.000 -8.228 2.927 0.986
LLF H2A2 H H 0.000 -7.359 4.421 1.035
LLF H2A1 H H 0.000 -8.025 3.857 -0.458
LLF C3 C CR6 0.000 -6.310 1.451 -0.005
LLF O3 O OH1 0.000 -7.475 0.762 0.094
LLF HO3 H H 0.000 -7.607 0.484 1.010
LLF C4 C CR6 0.000 -5.107 0.782 -0.285
LLF C4A C C1 0.000 -5.078 -0.682 -0.474
LLF H4A H H 0.000 -4.146 -1.179 -0.685
LLF NF N N 0.000 -6.171 -1.367 -0.386
LLF CAF C CH2 0.000 -6.142 -2.820 -0.573
LLF HAF1 H H 0.000 -5.136 -3.129 -0.864
LLF HAF2 H H 0.000 -6.848 -3.100 -1.357
LLF CBF C CH1 0.000 -6.530 -3.510 0.736
LLF HBF H H 0.000 -6.508 -4.599 0.596
LLF F1 F F 0.000 -5.625 -3.151 1.740
LLF F2 F F 0.000 -7.819 -3.113 1.107
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
LLF OP3 n/a P START
LLF P OP3 O4P .
LLF OP1 P . .
LLF OP2 P . .
LLF O4P P C5M .
LLF C5M O4P C5 .
LLF H5M1 C5M . .
LLF H5M2 C5M . .
LLF C5 C5M C4 .
LLF C6 C5 N1 .
LLF H6 C6 . .
LLF N1 C6 C2 .
LLF C2 N1 C3 .
LLF C2A C2 H2A1 .
LLF H2A3 C2A . .
LLF H2A2 C2A . .
LLF H2A1 C2A . .
LLF C3 C2 O3 .
LLF O3 C3 HO3 .
LLF HO3 O3 . .
LLF C4 C5 C4A .
LLF C4A C4 NF .
LLF H4A C4A . .
LLF NF C4A CAF .
LLF CAF NF CBF .
LLF HAF1 CAF . .
LLF HAF2 CAF . .
LLF CBF CAF F2 .
LLF HBF CBF . .
LLF F1 CBF . .
LLF F2 CBF . END
LLF C4 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
LLF CBF CAF single 1.524 0.020
LLF F1 CBF single 1.370 0.020
LLF F2 CBF single 1.370 0.020
LLF HBF CBF single 1.099 0.020
LLF CAF NF single 1.455 0.020
LLF HAF1 CAF single 1.092 0.020
LLF HAF2 CAF single 1.092 0.020
LLF NF C4A double 1.260 0.020
LLF C4A C4 single 1.480 0.020
LLF H4A C4A single 1.077 0.020
LLF C4 C3 double 1.487 0.020
LLF C4 C5 single 1.487 0.020
LLF O3 C3 single 1.362 0.020
LLF C3 C2 single 1.487 0.020
LLF HO3 O3 single 0.967 0.020
LLF C2A C2 single 1.506 0.020
LLF C2 N1 double 1.350 0.020
LLF H2A1 C2A single 1.059 0.020
LLF H2A2 C2A single 1.059 0.020
LLF H2A3 C2A single 1.059 0.020
LLF N1 C6 single 1.337 0.020
LLF C6 C5 double 1.390 0.020
LLF C5 C5M single 1.511 0.020
LLF H6 C6 single 1.083 0.020
LLF C5M O4P single 1.426 0.020
LLF H5M1 C5M single 1.092 0.020
LLF H5M2 C5M single 1.092 0.020
LLF O4P P single 1.610 0.020
LLF OP1 P deloc 1.510 0.020
LLF OP2 P deloc 1.510 0.020
LLF P OP3 deloc 1.510 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
LLF OP3 P OP1 119.900 3.000
LLF OP3 P OP2 119.900 3.000
LLF OP3 P O4P 108.200 3.000
LLF OP1 P OP2 119.900 3.000
LLF OP1 P O4P 108.200 3.000
LLF OP2 P O4P 108.200 3.000
LLF P O4P C5M 120.500 3.000
LLF O4P C5M H5M1 109.470 3.000
LLF O4P C5M H5M2 109.470 3.000
LLF O4P C5M C5 109.470 3.000
LLF H5M1 C5M H5M2 107.900 3.000
LLF H5M1 C5M C5 109.470 3.000
LLF H5M2 C5M C5 109.470 3.000
LLF C5M C5 C6 120.000 3.000
LLF C5M C5 C4 120.000 3.000
LLF C6 C5 C4 120.000 3.000
LLF C5 C6 H6 120.000 3.000
LLF C5 C6 N1 120.000 3.000
LLF H6 C6 N1 120.000 3.000
LLF C6 N1 C2 120.000 3.000
LLF N1 C2 C2A 120.000 3.000
LLF N1 C2 C3 120.000 3.000
LLF C2A C2 C3 120.000 3.000
LLF C2 C2A H2A3 109.470 3.000
LLF C2 C2A H2A2 109.470 3.000
LLF C2 C2A H2A1 109.470 3.000
LLF H2A3 C2A H2A2 109.470 3.000
LLF H2A3 C2A H2A1 109.470 3.000
LLF H2A2 C2A H2A1 109.470 3.000
LLF C2 C3 O3 120.000 3.000
LLF C2 C3 C4 120.000 3.000
LLF O3 C3 C4 120.000 3.000
LLF C3 O3 HO3 109.470 3.000
LLF C5 C4 C4A 120.000 3.000
LLF C5 C4 C3 120.000 3.000
LLF C4A C4 C3 120.000 3.000
LLF C4 C4A H4A 120.000 3.000
LLF C4 C4A NF 120.000 3.000
LLF H4A C4A NF 120.000 3.000
LLF C4A NF CAF 120.000 3.000
LLF NF CAF HAF1 109.470 3.000
LLF NF CAF HAF2 109.470 3.000
LLF NF CAF CBF 105.000 3.000
LLF HAF1 CAF HAF2 107.900 3.000
LLF HAF1 CAF CBF 109.470 3.000
LLF HAF2 CAF CBF 109.470 3.000
LLF CAF CBF HBF 108.340 3.000
LLF CAF CBF F1 109.500 3.000
LLF CAF CBF F2 109.500 3.000
LLF HBF CBF F1 109.500 3.000
LLF HBF CBF F2 109.500 3.000
LLF F1 CBF F2 109.500 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
LLF var_1 OP3 P O4P C5M -55.075 20.000 1
LLF var_2 P O4P C5M C5 -179.997 20.000 1
LLF var_3 O4P C5M C5 C4 -179.955 20.000 2
LLF CONST_1 C5M C5 C6 N1 180.000 0.000 0
LLF CONST_2 C5 C6 N1 C2 0.000 0.000 0
LLF CONST_3 C6 N1 C2 C3 0.000 0.000 0
LLF var_4 N1 C2 C2A H2A1 89.948 20.000 1
LLF CONST_4 N1 C2 C3 O3 180.000 0.000 0
LLF var_5 C2 C3 O3 HO3 -90.475 20.000 1
LLF CONST_5 C5M C5 C4 C4A 0.000 0.000 0
LLF CONST_6 C5 C4 C3 C2 0.000 0.000 0
LLF var_6 C5 C4 C4A NF 179.972 20.000 1
LLF CONST_7 C4 C4A NF CAF -179.968 0.000 0
LLF var_7 C4A NF CAF CBF 115.029 20.000 1
LLF var_8 NF CAF CBF F2 60.019 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
LLF chir_01 CBF CAF F1 F2 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
LLF plan-1 NF 0.020
LLF plan-1 CAF 0.020
LLF plan-1 C4A 0.020
LLF plan-1 C4 0.020
LLF plan-1 H4A 0.020
LLF plan-2 C4 0.020
LLF plan-2 C4A 0.020
LLF plan-2 C3 0.020
LLF plan-2 C5 0.020
LLF plan-2 C2 0.020
LLF plan-2 N1 0.020
LLF plan-2 C6 0.020
LLF plan-2 O3 0.020
LLF plan-2 C2A 0.020
LLF plan-2 C5M 0.020
LLF plan-2 H6 0.020
LLF plan-2 H4A 0.020
# ------------------------------------------------------
|
