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
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
|
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
IIG IIG 'N-cyclopropyl-N-(cis-4-cyclopropyl-4' non-polymer 57 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IIG
#
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
IIG F1 F F 0.000 0.000 0.000 0.000
IIG C9 C CT 0.000 -1.227 -0.649 -0.169
IIG F2 F F 0.000 -1.368 -1.641 0.808
IIG F3 F F 0.000 -1.274 -1.235 -1.438
IIG C8 C CT 0.000 -2.364 0.365 -0.032
IIG C10 C CH3 0.000 -2.312 1.006 1.356
IIG H10B H H 0.000 -1.382 1.498 1.484
IIG H10A H H 0.000 -3.099 1.709 1.451
IIG H10 H H 0.000 -2.419 0.256 2.097
IIG O1 O OH1 0.000 -2.220 1.379 -1.030
IIG HO1 H H 0.000 -2.253 0.974 -1.908
IIG C2 C CR6 0.000 -3.686 -0.335 -0.213
IIG C3 C CR16 0.000 -4.242 -0.441 -1.477
IIG H3 H H 0.000 -3.725 -0.022 -2.331
IIG C4 C CR16 0.000 -5.452 -1.081 -1.650
IIG H4 H H 0.000 -5.890 -1.155 -2.637
IIG C7 C CR16 0.000 -4.333 -0.878 0.882
IIG H7 H H 0.000 -3.891 -0.796 1.867
IIG C6 C CR16 0.000 -5.541 -1.526 0.722
IIG H6 H H 0.000 -6.047 -1.952 1.580
IIG C5 C CR6 0.000 -6.110 -1.632 -0.549
IIG C11 C C 0.000 -7.404 -2.323 -0.727
IIG O2 O O 0.000 -7.444 -3.406 -1.281
IIG N1 N N 0.000 -8.540 -1.756 -0.277
IIG C13 C CH1 0.000 -9.570 -2.581 0.358
IIG H13 H H 0.000 -10.612 -2.260 0.221
IIG C14 C CH2 0.000 -9.321 -4.089 0.433
IIG H14 H H 0.000 -8.362 -4.577 0.248
IIG H14A H H 0.000 -10.095 -4.848 0.563
IIG C15 C CH2 0.000 -9.225 -3.234 1.698
IIG H15A H H 0.000 -8.305 -2.795 2.092
IIG H15 H H 0.000 -10.038 -3.066 2.407
IIG C12 C CH1 0.000 -8.743 -0.311 -0.418
IIG H12 H H 0.000 -9.414 -0.117 -1.266
IIG C16 C CH2 0.000 -9.366 0.244 0.864
IIG H16 H H 0.000 -8.700 0.048 1.707
IIG H16A H H 0.000 -10.327 -0.244 1.041
IIG C17 C CH2 0.000 -9.578 1.752 0.717
IIG H17A H H 0.000 -10.024 2.147 1.632
IIG H17 H H 0.000 -10.245 1.945 -0.125
IIG C19 C CH2 0.000 -7.395 0.370 -0.666
IIG H19 H H 0.000 -6.950 -0.027 -1.581
IIG H19A H H 0.000 -6.729 0.175 0.177
IIG C18 C CH2 0.000 -7.607 1.879 -0.813
IIG H18 H H 0.000 -8.273 2.072 -1.656
IIG H18A H H 0.000 -6.645 2.364 -0.991
IIG C1 C CT 0.000 -8.230 2.434 0.469
IIG O3 O OH1 0.000 -7.358 2.180 1.572
IIG HO3 H H 0.000 -6.482 2.540 1.379
IIG C20 C CH1 0.000 -8.442 3.942 0.322
IIG H20 H H 0.000 -9.178 4.404 0.995
IIG C22 C CH2 0.000 -8.327 4.538 -1.082
IIG H22 H H 0.000 -8.759 5.490 -1.397
IIG H22A H H 0.000 -7.905 4.026 -1.949
IIG C21 C CH2 0.000 -7.226 4.793 -0.051
IIG H21A H H 0.000 -7.171 5.661 0.609
IIG H21 H H 0.000 -6.317 4.197 0.057
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
IIG F1 n/a C9 START
IIG C9 F1 C8 .
IIG F2 C9 . .
IIG F3 C9 . .
IIG C8 C9 C2 .
IIG C10 C8 H10 .
IIG H10B C10 . .
IIG H10A C10 . .
IIG H10 C10 . .
IIG O1 C8 HO1 .
IIG HO1 O1 . .
IIG C2 C8 C7 .
IIG C3 C2 C4 .
IIG H3 C3 . .
IIG C4 C3 H4 .
IIG H4 C4 . .
IIG C7 C2 C6 .
IIG H7 C7 . .
IIG C6 C7 C5 .
IIG H6 C6 . .
IIG C5 C6 C11 .
IIG C11 C5 N1 .
IIG O2 C11 . .
IIG N1 C11 C12 .
IIG C13 N1 C14 .
IIG H13 C13 . .
IIG C14 C13 C15 .
IIG H14 C14 . .
IIG H14A C14 . .
IIG C15 C14 H15 .
IIG H15A C15 . .
IIG H15 C15 . .
IIG C12 N1 C19 .
IIG H12 C12 . .
IIG C16 C12 C17 .
IIG H16 C16 . .
IIG H16A C16 . .
IIG C17 C16 H17 .
IIG H17A C17 . .
IIG H17 C17 . .
IIG C19 C12 C18 .
IIG H19 C19 . .
IIG H19A C19 . .
IIG C18 C19 C1 .
IIG H18 C18 . .
IIG H18A C18 . .
IIG C1 C18 C20 .
IIG O3 C1 HO3 .
IIG HO3 O3 . .
IIG C20 C1 C22 .
IIG H20 C20 . .
IIG C22 C20 C21 .
IIG H22 C22 . .
IIG H22A C22 . .
IIG C21 C22 H21 .
IIG H21A C21 . .
IIG H21 C21 . END
IIG C4 C5 . ADD
IIG C13 C15 . ADD
IIG C17 C1 . ADD
IIG C20 C21 . 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
IIG C12 N1 single 1.455 0.020
IIG C13 N1 single 1.455 0.020
IIG N1 C11 single 1.330 0.020
IIG C4 C3 double 1.390 0.020
IIG C4 C5 single 1.390 0.020
IIG H4 C4 single 1.083 0.020
IIG C11 C5 single 1.500 0.020
IIG C5 C6 double 1.390 0.020
IIG C6 C7 single 1.390 0.020
IIG H6 C6 single 1.083 0.020
IIG C7 C2 double 1.390 0.020
IIG H7 C7 single 1.083 0.020
IIG C8 C9 single 1.524 0.020
IIG O1 C8 single 1.432 0.020
IIG C2 C8 single 1.500 0.020
IIG C10 C8 single 1.524 0.020
IIG H10 C10 single 1.059 0.020
IIG H10A C10 single 1.059 0.020
IIG H10B C10 single 1.059 0.020
IIG C13 C15 single 1.524 0.020
IIG C14 C13 single 1.524 0.020
IIG H13 C13 single 1.099 0.020
IIG C15 C14 single 1.524 0.020
IIG H15 C15 single 1.092 0.020
IIG H15A C15 single 1.092 0.020
IIG C17 C1 single 1.524 0.020
IIG C17 C16 single 1.524 0.020
IIG H17 C17 single 1.092 0.020
IIG H17A C17 single 1.092 0.020
IIG C22 C20 single 1.524 0.020
IIG C20 C21 single 1.524 0.020
IIG C20 C1 single 1.524 0.020
IIG H20 C20 single 1.099 0.020
IIG C21 C22 single 1.524 0.020
IIG H21 C21 single 1.092 0.020
IIG H21A C21 single 1.092 0.020
IIG H22 C22 single 1.092 0.020
IIG H22A C22 single 1.092 0.020
IIG O3 C1 single 1.432 0.020
IIG C1 C18 single 1.524 0.020
IIG C18 C19 single 1.524 0.020
IIG H18 C18 single 1.092 0.020
IIG H18A C18 single 1.092 0.020
IIG C19 C12 single 1.524 0.020
IIG H19 C19 single 1.092 0.020
IIG H19A C19 single 1.092 0.020
IIG HO3 O3 single 0.967 0.020
IIG C16 C12 single 1.524 0.020
IIG H16 C16 single 1.092 0.020
IIG H16A C16 single 1.092 0.020
IIG H12 C12 single 1.099 0.020
IIG H14 C14 single 1.092 0.020
IIG H14A C14 single 1.092 0.020
IIG O2 C11 double 1.220 0.020
IIG C3 C2 single 1.390 0.020
IIG H3 C3 single 1.083 0.020
IIG C9 F1 single 1.320 0.020
IIG F2 C9 single 1.320 0.020
IIG F3 C9 single 1.320 0.020
IIG HO1 O1 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
IIG F1 C9 F2 109.470 3.000
IIG F1 C9 F3 109.470 3.000
IIG F1 C9 C8 109.470 3.000
IIG F2 C9 F3 109.470 3.000
IIG F2 C9 C8 109.470 3.000
IIG F3 C9 C8 109.470 3.000
IIG C9 C8 C10 111.000 3.000
IIG C9 C8 O1 109.470 3.000
IIG C9 C8 C2 109.500 3.000
IIG C10 C8 O1 109.470 3.000
IIG C10 C8 C2 109.500 3.000
IIG O1 C8 C2 109.500 3.000
IIG C8 C10 H10B 109.470 3.000
IIG C8 C10 H10A 109.470 3.000
IIG C8 C10 H10 109.470 3.000
IIG H10B C10 H10A 109.470 3.000
IIG H10B C10 H10 109.470 3.000
IIG H10A C10 H10 109.470 3.000
IIG C8 O1 HO1 109.470 3.000
IIG C8 C2 C3 120.000 3.000
IIG C8 C2 C7 120.000 3.000
IIG C3 C2 C7 120.000 3.000
IIG C2 C3 H3 120.000 3.000
IIG C2 C3 C4 120.000 3.000
IIG H3 C3 C4 120.000 3.000
IIG C3 C4 H4 120.000 3.000
IIG C3 C4 C5 120.000 3.000
IIG H4 C4 C5 120.000 3.000
IIG C2 C7 H7 120.000 3.000
IIG C2 C7 C6 120.000 3.000
IIG H7 C7 C6 120.000 3.000
IIG C7 C6 H6 120.000 3.000
IIG C7 C6 C5 120.000 3.000
IIG H6 C6 C5 120.000 3.000
IIG C6 C5 C11 120.000 3.000
IIG C6 C5 C4 120.000 3.000
IIG C11 C5 C4 120.000 3.000
IIG C5 C11 O2 120.500 3.000
IIG C5 C11 N1 120.000 3.000
IIG O2 C11 N1 123.000 3.000
IIG C11 N1 C13 121.000 3.000
IIG C11 N1 C12 121.000 3.000
IIG C13 N1 C12 120.000 3.000
IIG N1 C13 H13 109.470 3.000
IIG N1 C13 C14 105.000 3.000
IIG N1 C13 C15 105.000 3.000
IIG H13 C13 C14 108.340 3.000
IIG H13 C13 C15 108.340 3.000
IIG C14 C13 C15 60.000 3.000
IIG C13 C14 H14 109.470 3.000
IIG C13 C14 H14A 109.470 3.000
IIG C13 C14 C15 60.000 3.000
IIG H14 C14 H14A 107.900 3.000
IIG H14 C14 C15 109.470 3.000
IIG H14A C14 C15 109.470 3.000
IIG C14 C15 H15A 109.470 3.000
IIG C14 C15 H15 109.470 3.000
IIG C14 C15 C13 60.000 3.000
IIG H15A C15 H15 107.900 3.000
IIG H15A C15 C13 109.470 3.000
IIG H15 C15 C13 109.470 3.000
IIG N1 C12 H12 109.470 3.000
IIG N1 C12 C16 105.000 3.000
IIG N1 C12 C19 105.000 3.000
IIG H12 C12 C16 108.340 3.000
IIG H12 C12 C19 108.340 3.000
IIG C16 C12 C19 109.470 3.000
IIG C12 C16 H16 109.470 3.000
IIG C12 C16 H16A 109.470 3.000
IIG C12 C16 C17 111.000 3.000
IIG H16 C16 H16A 107.900 3.000
IIG H16 C16 C17 109.470 3.000
IIG H16A C16 C17 109.470 3.000
IIG C16 C17 H17A 109.470 3.000
IIG C16 C17 H17 109.470 3.000
IIG C16 C17 C1 111.000 3.000
IIG H17A C17 H17 107.900 3.000
IIG H17A C17 C1 109.470 3.000
IIG H17 C17 C1 109.470 3.000
IIG C12 C19 H19 109.470 3.000
IIG C12 C19 H19A 109.470 3.000
IIG C12 C19 C18 111.000 3.000
IIG H19 C19 H19A 107.900 3.000
IIG H19 C19 C18 109.470 3.000
IIG H19A C19 C18 109.470 3.000
IIG C19 C18 H18 109.470 3.000
IIG C19 C18 H18A 109.470 3.000
IIG C19 C18 C1 111.000 3.000
IIG H18 C18 H18A 107.900 3.000
IIG H18 C18 C1 109.470 3.000
IIG H18A C18 C1 109.470 3.000
IIG C18 C1 O3 109.470 3.000
IIG C18 C1 C20 111.000 3.000
IIG C18 C1 C17 111.000 3.000
IIG O3 C1 C20 109.470 3.000
IIG O3 C1 C17 109.470 3.000
IIG C20 C1 C17 111.000 3.000
IIG C1 O3 HO3 109.470 3.000
IIG C1 C20 H20 108.340 3.000
IIG C1 C20 C22 111.000 3.000
IIG C1 C20 C21 111.000 3.000
IIG H20 C20 C22 108.340 3.000
IIG H20 C20 C21 108.340 3.000
IIG C22 C20 C21 60.000 3.000
IIG C20 C22 H22 109.470 3.000
IIG C20 C22 H22A 109.470 3.000
IIG C20 C22 C21 60.000 3.000
IIG H22 C22 H22A 107.900 3.000
IIG H22 C22 C21 109.470 3.000
IIG H22A C22 C21 109.470 3.000
IIG C22 C21 H21A 109.470 3.000
IIG C22 C21 H21 109.470 3.000
IIG C22 C21 C20 60.000 3.000
IIG H21A C21 H21 107.900 3.000
IIG H21A C21 C20 109.470 3.000
IIG H21 C21 C20 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
IIG var_1 F1 C9 C8 C2 -179.953 20.000 1
IIG var_2 C9 C8 C10 H10 -60.066 20.000 1
IIG var_3 C9 C8 O1 HO1 60.036 20.000 1
IIG var_4 C9 C8 C2 C7 89.424 20.000 1
IIG CONST_1 C8 C2 C3 C4 180.000 0.000 0
IIG CONST_2 C2 C3 C4 C5 0.000 0.000 0
IIG CONST_3 C3 C4 C5 C6 0.000 0.000 0
IIG CONST_4 C8 C2 C7 C6 180.000 0.000 0
IIG CONST_5 C2 C7 C6 C5 0.000 0.000 0
IIG CONST_6 C7 C6 C5 C11 180.000 0.000 0
IIG var_5 C6 C5 C11 N1 70.996 20.000 1
IIG CONST_7 C5 C11 N1 C12 0.000 0.000 0
IIG var_6 C11 N1 C13 C14 -2.281 20.000 3
IIG var_7 N1 C13 C15 C14 -107.492 20.000 3
IIG var_8 N1 C13 C14 C15 107.454 20.000 3
IIG var_9 C11 N1 C12 C19 -18.344 20.000 3
IIG var_10 N1 C12 C16 C17 180.000 20.000 3
IIG var_11 C12 C16 C17 C1 -60.000 20.000 3
IIG var_12 C16 C17 C1 C18 60.000 20.000 1
IIG var_13 N1 C12 C19 C18 180.000 20.000 3
IIG var_14 C12 C19 C18 C1 60.000 20.000 3
IIG var_15 C19 C18 C1 C20 180.000 20.000 1
IIG var_16 C18 C1 O3 HO3 54.794 20.000 1
IIG var_17 C18 C1 C20 C22 13.717 20.000 1
IIG var_18 C1 C20 C21 C22 107.500 20.000 3
IIG var_19 C1 C20 C22 C21 -107.486 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
IIG chir_01 C8 C10 C2 C9 positiv
IIG chir_02 C13 N1 C15 C14 positiv
IIG chir_03 C20 C21 C22 C1 negativ
IIG chir_04 C1 C17 C20 C18 positiv
IIG chir_05 C12 N1 C19 C16 positiv
IIG chir_06 C9 C8 F2 F3 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
IIG plan-1 N1 0.020
IIG plan-1 C13 0.020
IIG plan-1 C12 0.020
IIG plan-1 C11 0.020
IIG plan-2 C4 0.020
IIG plan-2 C5 0.020
IIG plan-2 C3 0.020
IIG plan-2 H4 0.020
IIG plan-2 C6 0.020
IIG plan-2 C7 0.020
IIG plan-2 C2 0.020
IIG plan-2 C11 0.020
IIG plan-2 H6 0.020
IIG plan-2 H7 0.020
IIG plan-2 H3 0.020
IIG plan-2 C8 0.020
IIG plan-3 C11 0.020
IIG plan-3 N1 0.020
IIG plan-3 C5 0.020
IIG plan-3 O2 0.020
# ------------------------------------------------------
|
