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
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
|
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
LI3 LI3 '3-FLUORO-N-1H-INDOL-5-YL-5-MORPHOLIN' non-polymer 43 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LI3
#
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
LI3 O9 O O 0.000 0.000 0.000 0.000
LI3 C8 C C 0.000 -1.172 0.006 -0.318
LI3 N10 N NH1 0.000 -1.519 0.183 -1.609
LI3 H10 H H 0.000 -2.487 0.105 -1.887
LI3 C11 C CR6 0.000 -0.538 0.474 -2.565
LI3 C20 C CR16 0.000 0.562 1.235 -2.213
LI3 H20 H H 0.000 0.664 1.609 -1.202
LI3 C19 C CR56 0.000 1.539 1.517 -3.169
LI3 C18 C CR15 0.000 2.798 2.266 -3.145
LI3 H18 H H 0.000 3.228 2.776 -2.291
LI3 C17 C CR15 0.000 3.318 2.201 -4.381
LI3 H17 H H 0.000 4.251 2.658 -4.688
LI3 N15 N NR15 0.000 2.496 1.471 -5.195
LI3 H15 H H 0.000 2.673 1.272 -6.200
LI3 C14 C CR56 0.000 1.397 1.037 -4.483
LI3 C13 C CR16 0.000 0.282 0.278 -4.819
LI3 H13 H H 0.000 0.166 -0.096 -5.829
LI3 C12 C CR16 0.000 -0.674 0.000 -3.868
LI3 H12 H H 0.000 -1.540 -0.592 -4.136
LI3 C6 C CR6 0.000 -2.218 -0.180 0.708
LI3 C7 C CR16 0.000 -3.566 -0.180 0.344
LI3 H7 H H 0.000 -3.846 -0.048 -0.694
LI3 C2 C CR6 0.000 -4.542 -0.348 1.307
LI3 F1 F F 0.000 -5.845 -0.341 0.954
LI3 C5 C CR16 0.000 -1.863 -0.363 2.043
LI3 H5 H H 0.000 -0.819 -0.370 2.330
LI3 C4 C CR6 0.000 -2.848 -0.538 3.003
LI3 C3 C CR16 0.000 -4.187 -0.530 2.634
LI3 H3 H H 0.000 -4.955 -0.667 3.384
LI3 N21 N NT 0.000 -2.496 -0.721 4.341
LI3 C26 C CH2 0.000 -1.885 0.535 4.793
LI3 H261 H H 0.000 -2.558 1.366 4.574
LI3 H262 H H 0.000 -0.939 0.687 4.269
LI3 C25 C CH2 0.000 -1.630 0.468 6.300
LI3 H251 H H 0.000 -1.127 1.382 6.623
LI3 H252 H H 0.000 -0.994 -0.393 6.521
LI3 O24 O O2 0.000 -2.870 0.335 6.993
LI3 C23 C CH2 0.000 -3.448 -0.905 6.591
LI3 H231 H H 0.000 -4.375 -1.069 7.146
LI3 H232 H H 0.000 -2.749 -1.716 6.806
LI3 C22 C CH2 0.000 -3.749 -0.873 5.093
LI3 H222 H H 0.000 -4.410 -0.032 4.874
LI3 H221 H H 0.000 -4.239 -1.804 4.801
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
LI3 O9 n/a C8 START
LI3 C8 O9 C6 .
LI3 N10 C8 C11 .
LI3 H10 N10 . .
LI3 C11 N10 C20 .
LI3 C20 C11 C19 .
LI3 H20 C20 . .
LI3 C19 C20 C14 .
LI3 C18 C19 C17 .
LI3 H18 C18 . .
LI3 C17 C18 N15 .
LI3 H17 C17 . .
LI3 N15 C17 H15 .
LI3 H15 N15 . .
LI3 C14 C19 C13 .
LI3 C13 C14 C12 .
LI3 H13 C13 . .
LI3 C12 C13 H12 .
LI3 H12 C12 . .
LI3 C6 C8 C5 .
LI3 C7 C6 C2 .
LI3 H7 C7 . .
LI3 C2 C7 F1 .
LI3 F1 C2 . .
LI3 C5 C6 C4 .
LI3 H5 C5 . .
LI3 C4 C5 N21 .
LI3 C3 C4 H3 .
LI3 H3 C3 . .
LI3 N21 C4 C26 .
LI3 C26 N21 C25 .
LI3 H261 C26 . .
LI3 H262 C26 . .
LI3 C25 C26 O24 .
LI3 H251 C25 . .
LI3 H252 C25 . .
LI3 O24 C25 C23 .
LI3 C23 O24 C22 .
LI3 H231 C23 . .
LI3 H232 C23 . .
LI3 C22 C23 H221 .
LI3 H222 C22 . .
LI3 H221 C22 . END
LI3 C2 C3 . ADD
LI3 C11 C12 . ADD
LI3 C14 N15 . ADD
LI3 N21 C22 . 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
LI3 F1 C2 single 1.345 0.020
LI3 C2 C3 double 1.390 0.020
LI3 C2 C7 single 1.390 0.020
LI3 C3 C4 single 1.390 0.020
LI3 H3 C3 single 1.083 0.020
LI3 C4 C5 double 1.390 0.020
LI3 N21 C4 single 1.405 0.020
LI3 C5 C6 single 1.390 0.020
LI3 H5 C5 single 1.083 0.020
LI3 C7 C6 double 1.390 0.020
LI3 C6 C8 single 1.500 0.020
LI3 H7 C7 single 1.083 0.020
LI3 C8 O9 double 1.220 0.020
LI3 N10 C8 single 1.330 0.020
LI3 C11 N10 single 1.350 0.020
LI3 H10 N10 single 1.010 0.020
LI3 C11 C12 double 1.390 0.020
LI3 C20 C11 single 1.390 0.020
LI3 C12 C13 single 1.390 0.020
LI3 H12 C12 single 1.083 0.020
LI3 C13 C14 double 1.390 0.020
LI3 H13 C13 single 1.083 0.020
LI3 C14 N15 single 1.340 0.020
LI3 C14 C19 single 1.490 0.020
LI3 N15 C17 single 1.350 0.020
LI3 H15 N15 single 1.040 0.020
LI3 C17 C18 double 1.380 0.020
LI3 H17 C17 single 1.083 0.020
LI3 C18 C19 single 1.440 0.020
LI3 H18 C18 single 1.083 0.020
LI3 C19 C20 double 1.390 0.020
LI3 H20 C20 single 1.083 0.020
LI3 N21 C22 single 1.469 0.020
LI3 C26 N21 single 1.469 0.020
LI3 C22 C23 single 1.524 0.020
LI3 H221 C22 single 1.092 0.020
LI3 H222 C22 single 1.092 0.020
LI3 C23 O24 single 1.426 0.020
LI3 H231 C23 single 1.092 0.020
LI3 H232 C23 single 1.092 0.020
LI3 O24 C25 single 1.426 0.020
LI3 C25 C26 single 1.524 0.020
LI3 H251 C25 single 1.092 0.020
LI3 H252 C25 single 1.092 0.020
LI3 H261 C26 single 1.092 0.020
LI3 H262 C26 single 1.092 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
LI3 O9 C8 N10 123.000 3.000
LI3 O9 C8 C6 120.500 3.000
LI3 N10 C8 C6 120.000 3.000
LI3 C8 N10 H10 120.000 3.000
LI3 C8 N10 C11 120.000 3.000
LI3 H10 N10 C11 120.000 3.000
LI3 N10 C11 C20 120.000 3.000
LI3 N10 C11 C12 120.000 3.000
LI3 C20 C11 C12 120.000 3.000
LI3 C11 C20 H20 120.000 3.000
LI3 C11 C20 C19 120.000 3.000
LI3 H20 C20 C19 120.000 3.000
LI3 C20 C19 C18 126.000 3.000
LI3 C20 C19 C14 120.000 3.000
LI3 C18 C19 C14 120.000 3.000
LI3 C19 C18 H18 108.000 3.000
LI3 C19 C18 C17 108.000 3.000
LI3 H18 C18 C17 126.000 3.000
LI3 C18 C17 H17 126.000 3.000
LI3 C18 C17 N15 108.000 3.000
LI3 H17 C17 N15 126.000 3.000
LI3 C17 N15 H15 126.000 3.000
LI3 C17 N15 C14 108.000 3.000
LI3 H15 N15 C14 126.000 3.000
LI3 C19 C14 C13 120.000 3.000
LI3 C19 C14 N15 108.000 3.000
LI3 C13 C14 N15 132.000 3.000
LI3 C14 C13 H13 120.000 3.000
LI3 C14 C13 C12 120.000 3.000
LI3 H13 C13 C12 120.000 3.000
LI3 C13 C12 H12 120.000 3.000
LI3 C13 C12 C11 120.000 3.000
LI3 H12 C12 C11 120.000 3.000
LI3 C8 C6 C7 120.000 3.000
LI3 C8 C6 C5 120.000 3.000
LI3 C7 C6 C5 120.000 3.000
LI3 C6 C7 H7 120.000 3.000
LI3 C6 C7 C2 120.000 3.000
LI3 H7 C7 C2 120.000 3.000
LI3 C7 C2 F1 120.000 3.000
LI3 C7 C2 C3 120.000 3.000
LI3 F1 C2 C3 120.000 3.000
LI3 C6 C5 H5 120.000 3.000
LI3 C6 C5 C4 120.000 3.000
LI3 H5 C5 C4 120.000 3.000
LI3 C5 C4 C3 120.000 3.000
LI3 C5 C4 N21 120.000 3.000
LI3 C3 C4 N21 120.000 3.000
LI3 C4 C3 H3 120.000 3.000
LI3 C4 C3 C2 120.000 3.000
LI3 H3 C3 C2 120.000 3.000
LI3 C4 N21 C26 109.500 3.000
LI3 C4 N21 C22 109.500 3.000
LI3 C26 N21 C22 109.470 3.000
LI3 N21 C26 H261 109.470 3.000
LI3 N21 C26 H262 109.470 3.000
LI3 N21 C26 C25 109.470 3.000
LI3 H261 C26 H262 107.900 3.000
LI3 H261 C26 C25 109.470 3.000
LI3 H262 C26 C25 109.470 3.000
LI3 C26 C25 H251 109.470 3.000
LI3 C26 C25 H252 109.470 3.000
LI3 C26 C25 O24 109.470 3.000
LI3 H251 C25 H252 107.900 3.000
LI3 H251 C25 O24 109.470 3.000
LI3 H252 C25 O24 109.470 3.000
LI3 C25 O24 C23 111.800 3.000
LI3 O24 C23 H231 109.470 3.000
LI3 O24 C23 H232 109.470 3.000
LI3 O24 C23 C22 109.470 3.000
LI3 H231 C23 H232 107.900 3.000
LI3 H231 C23 C22 109.470 3.000
LI3 H232 C23 C22 109.470 3.000
LI3 C23 C22 H222 109.470 3.000
LI3 C23 C22 H221 109.470 3.000
LI3 C23 C22 N21 109.470 3.000
LI3 H222 C22 H221 107.900 3.000
LI3 H222 C22 N21 109.470 3.000
LI3 H221 C22 N21 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
LI3 CONST_1 O9 C8 N10 C11 0.000 0.000 0
LI3 var_1 C8 N10 C11 C20 -33.558 20.000 1
LI3 CONST_2 N10 C11 C12 C13 180.000 0.000 0
LI3 CONST_3 N10 C11 C20 C19 180.000 0.000 0
LI3 CONST_4 C11 C20 C19 C14 0.000 0.000 0
LI3 CONST_5 C20 C19 C18 C17 180.000 0.000 0
LI3 CONST_6 C19 C18 C17 N15 0.000 0.000 0
LI3 CONST_7 C18 C17 N15 C14 0.000 0.000 0
LI3 CONST_8 C20 C19 C14 C13 0.000 0.000 0
LI3 CONST_9 C19 C14 N15 C17 0.000 0.000 0
LI3 CONST_10 C19 C14 C13 C12 0.000 0.000 0
LI3 CONST_11 C14 C13 C12 C11 0.000 0.000 0
LI3 var_2 O9 C8 C6 C5 0.008 20.000 1
LI3 CONST_12 C8 C6 C7 C2 180.000 0.000 0
LI3 CONST_13 C6 C7 C2 F1 180.000 0.000 0
LI3 CONST_14 C7 C2 C3 C4 0.000 0.000 0
LI3 CONST_15 C8 C6 C5 C4 180.000 0.000 0
LI3 CONST_16 C6 C5 C4 N21 180.000 0.000 0
LI3 CONST_17 C5 C4 C3 C2 0.000 0.000 0
LI3 var_3 C5 C4 N21 C26 66.196 20.000 1
LI3 var_4 C4 N21 C22 C23 180.000 20.000 1
LI3 var_5 C4 N21 C26 C25 180.000 20.000 1
LI3 var_6 N21 C26 C25 O24 -60.000 20.000 3
LI3 var_7 C26 C25 O24 C23 60.000 20.000 1
LI3 var_8 C25 O24 C23 C22 -60.000 20.000 1
LI3 var_9 O24 C23 C22 N21 60.000 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
LI3 chir_01 N21 C4 C22 C26 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
LI3 plan-1 C2 0.020
LI3 plan-1 F1 0.020
LI3 plan-1 C3 0.020
LI3 plan-1 C7 0.020
LI3 plan-1 C4 0.020
LI3 plan-1 C5 0.020
LI3 plan-1 C6 0.020
LI3 plan-1 H3 0.020
LI3 plan-1 N21 0.020
LI3 plan-1 H5 0.020
LI3 plan-1 C8 0.020
LI3 plan-1 H7 0.020
LI3 plan-2 C8 0.020
LI3 plan-2 C6 0.020
LI3 plan-2 O9 0.020
LI3 plan-2 N10 0.020
LI3 plan-2 H10 0.020
LI3 plan-3 N10 0.020
LI3 plan-3 C8 0.020
LI3 plan-3 C11 0.020
LI3 plan-3 H10 0.020
LI3 plan-4 C11 0.020
LI3 plan-4 N10 0.020
LI3 plan-4 C12 0.020
LI3 plan-4 C20 0.020
LI3 plan-4 C13 0.020
LI3 plan-4 H12 0.020
LI3 plan-4 C14 0.020
LI3 plan-4 H13 0.020
LI3 plan-4 N15 0.020
LI3 plan-4 C19 0.020
LI3 plan-4 C17 0.020
LI3 plan-4 C18 0.020
LI3 plan-4 H15 0.020
LI3 plan-4 H17 0.020
LI3 plan-4 H18 0.020
LI3 plan-4 H20 0.020
LI3 plan-4 H10 0.020
# ------------------------------------------------------
|
