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
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
|
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
237 237 '"(2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-' non-polymer 62 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_237
#
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
237 F1 F F 0.000 0.000 0.000 0.000
237 C24 C CR6 0.000 -1.199 -0.591 -0.199
237 C25 C CR16 0.000 -1.328 -1.592 -1.140
237 H25 H H 0.000 -0.468 -1.906 -1.719
237 C26 C CR6 0.000 -2.565 -2.200 -1.344
237 C27 C CR16 0.000 -3.670 -1.795 -0.597
237 H27 H H 0.000 -4.633 -2.265 -0.755
237 C22 C CR16 0.000 -3.538 -0.794 0.343
237 H22 H H 0.000 -4.396 -0.480 0.923
237 C13 C CR6 0.000 -2.707 -3.277 -2.356
237 C14 C CR16 0.000 -3.072 -4.563 -1.962
237 H14 H H 0.000 -3.250 -4.780 -0.916
237 C18 C CR6 0.000 -2.480 -3.004 -3.703
237 S1 S ST 0.000 -2.018 -1.380 -4.210
237 O4 O OS 0.000 -1.912 -1.472 -5.624
237 O5 O OS 0.000 -0.886 -1.072 -3.407
237 C20 C CH3 0.000 -3.430 -0.341 -3.744
237 H203 H H 0.000 -3.260 0.682 -4.006
237 H202 H H 0.000 -4.324 -0.661 -4.238
237 H201 H H 0.000 -3.608 -0.382 -2.689
237 C17 C CR16 0.000 -2.618 -4.007 -4.640
237 H17 H H 0.000 -2.441 -3.797 -5.688
237 C16 C CR16 0.000 -2.981 -5.282 -4.244
237 H16 H H 0.000 -3.089 -6.067 -4.983
237 C15 C CR16 0.000 -3.208 -5.558 -2.907
237 H15 H H 0.000 -3.492 -6.558 -2.603
237 C23 C CR6 0.000 -2.304 -0.189 0.546
237 N1 N NH1 0.000 -2.174 0.827 1.499
237 HN1 H H 0.000 -1.302 0.944 1.996
237 C1 C C 0.000 -3.210 1.650 1.754
237 O1 O O 0.000 -4.278 1.469 1.207
237 C10 C CH1 0.000 -3.043 2.795 2.720
237 H10 H H 0.000 -2.473 2.471 3.602
237 C9 C CH2 0.000 -2.335 3.986 2.027
237 H92 H H 0.000 -2.652 4.132 0.993
237 H91 H H 0.000 -1.246 3.921 2.067
237 N2 N N 0.000 -4.359 3.321 3.124
237 C11 C CH2 0.000 -4.261 4.783 3.257
237 H111 H H 0.000 -4.476 5.089 4.283
237 H112 H H 0.000 -4.959 5.277 2.577
237 C8 C CH1 0.000 -2.816 5.180 2.891
237 H8 H H 0.000 -2.199 5.280 3.795
237 O3 O O2 0.000 -2.802 6.391 2.133
237 C19 C CH3 0.000 -2.559 7.563 2.914
237 H193 H H 0.000 -2.563 8.415 2.285
237 H192 H H 0.000 -3.318 7.663 3.646
237 H191 H H 0.000 -1.618 7.481 3.392
237 C12 C C 0.000 -5.468 2.586 3.335
237 O2 O O 0.000 -5.434 1.380 3.194
237 N3 N NH1 0.000 -6.616 3.188 3.703
237 HN3 H H 0.000 -6.678 4.196 3.708
237 C2 C CR6 0.000 -7.723 2.417 4.077
237 C3 C CR16 0.000 -9.004 2.824 3.727
237 H3 H H 0.000 -9.148 3.737 3.164
237 C4 C CR16 0.000 -10.095 2.061 4.099
237 H4 H H 0.000 -11.094 2.378 3.828
237 C7 C CR16 0.000 -7.542 1.244 4.798
237 H7 H H 0.000 -6.544 0.925 5.072
237 C6 C CR16 0.000 -8.635 0.486 5.165
237 H6 H H 0.000 -8.494 -0.430 5.727
237 C5 C CR6 0.000 -9.912 0.893 4.817
237 CL1 CL CL 0.000 -11.283 -0.063 5.282
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
237 F1 n/a C24 START
237 C24 F1 C23 .
237 C25 C24 C26 .
237 H25 C25 . .
237 C26 C25 C13 .
237 C27 C26 C22 .
237 H27 C27 . .
237 C22 C27 H22 .
237 H22 C22 . .
237 C13 C26 C18 .
237 C14 C13 H14 .
237 H14 C14 . .
237 C18 C13 C17 .
237 S1 C18 C20 .
237 O4 S1 . .
237 O5 S1 . .
237 C20 S1 H201 .
237 H203 C20 . .
237 H202 C20 . .
237 H201 C20 . .
237 C17 C18 C16 .
237 H17 C17 . .
237 C16 C17 C15 .
237 H16 C16 . .
237 C15 C16 H15 .
237 H15 C15 . .
237 C23 C24 N1 .
237 N1 C23 C1 .
237 HN1 N1 . .
237 C1 N1 C10 .
237 O1 C1 . .
237 C10 C1 N2 .
237 H10 C10 . .
237 C9 C10 H91 .
237 H92 C9 . .
237 H91 C9 . .
237 N2 C10 C12 .
237 C11 N2 C8 .
237 H111 C11 . .
237 H112 C11 . .
237 C8 C11 O3 .
237 H8 C8 . .
237 O3 C8 C19 .
237 C19 O3 H191 .
237 H193 C19 . .
237 H192 C19 . .
237 H191 C19 . .
237 C12 N2 N3 .
237 O2 C12 . .
237 N3 C12 C2 .
237 HN3 N3 . .
237 C2 N3 C7 .
237 C3 C2 C4 .
237 H3 C3 . .
237 C4 C3 H4 .
237 H4 C4 . .
237 C7 C2 C6 .
237 H7 C7 . .
237 C6 C7 C5 .
237 H6 C6 . .
237 C5 C6 CL1 .
237 CL1 C5 . END
237 C4 C5 . ADD
237 C8 C9 . ADD
237 C15 C14 . ADD
237 C22 C23 . 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
237 N1 C23 single 1.350 0.020
237 C1 N1 single 1.330 0.020
237 HN1 N1 single 1.010 0.020
237 N3 C12 single 1.330 0.020
237 C2 N3 single 1.350 0.020
237 HN3 N3 single 1.010 0.020
237 C4 C3 double 1.390 0.020
237 C4 C5 single 1.390 0.020
237 H4 C4 single 1.083 0.020
237 CL1 C5 single 1.795 0.020
237 C5 C6 double 1.390 0.020
237 C6 C7 single 1.390 0.020
237 H6 C6 single 1.083 0.020
237 C7 C2 double 1.390 0.020
237 H7 C7 single 1.083 0.020
237 C8 C9 single 1.524 0.020
237 O3 C8 single 1.426 0.020
237 C8 C11 single 1.524 0.020
237 H8 C8 single 1.099 0.020
237 C10 C1 single 1.500 0.020
237 C9 C10 single 1.524 0.020
237 N2 C10 single 1.455 0.020
237 H10 C10 single 1.099 0.020
237 C18 C13 double 1.487 0.020
237 C14 C13 single 1.390 0.020
237 C13 C26 single 1.487 0.020
237 C15 C16 single 1.390 0.020
237 C15 C14 double 1.390 0.020
237 H15 C15 single 1.083 0.020
237 C16 C17 double 1.390 0.020
237 C17 C18 single 1.390 0.020
237 H17 C17 single 1.083 0.020
237 C20 S1 single 1.662 0.020
237 H201 C20 single 1.059 0.020
237 H202 C20 single 1.059 0.020
237 H203 C20 single 1.059 0.020
237 C22 C27 single 1.390 0.020
237 C22 C23 double 1.390 0.020
237 H22 C22 single 1.083 0.020
237 C25 C24 double 1.390 0.020
237 C23 C24 single 1.487 0.020
237 C24 F1 single 1.345 0.020
237 C27 C26 double 1.390 0.020
237 C26 C25 single 1.390 0.020
237 O1 C1 double 1.220 0.020
237 C3 C2 single 1.390 0.020
237 H3 C3 single 1.083 0.020
237 H91 C9 single 1.092 0.020
237 H92 C9 single 1.092 0.020
237 C12 N2 single 1.330 0.020
237 C11 N2 single 1.455 0.020
237 H111 C11 single 1.092 0.020
237 H112 C11 single 1.092 0.020
237 O2 C12 double 1.220 0.020
237 C19 O3 single 1.426 0.020
237 H14 C14 single 1.083 0.020
237 H16 C16 single 1.083 0.020
237 S1 C18 single 1.595 0.020
237 O4 S1 double 1.436 0.020
237 O5 S1 double 1.436 0.020
237 H191 C19 single 1.059 0.020
237 H192 C19 single 1.059 0.020
237 H193 C19 single 1.059 0.020
237 H25 C25 single 1.083 0.020
237 H27 C27 single 1.083 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
237 F1 C24 C25 120.000 3.000
237 F1 C24 C23 120.000 3.000
237 C25 C24 C23 120.000 3.000
237 C24 C25 H25 120.000 3.000
237 C24 C25 C26 120.000 3.000
237 H25 C25 C26 120.000 3.000
237 C25 C26 C27 120.000 3.000
237 C25 C26 C13 120.000 3.000
237 C27 C26 C13 120.000 3.000
237 C26 C27 H27 120.000 3.000
237 C26 C27 C22 120.000 3.000
237 H27 C27 C22 120.000 3.000
237 C27 C22 H22 120.000 3.000
237 C27 C22 C23 120.000 3.000
237 H22 C22 C23 120.000 3.000
237 C26 C13 C14 120.000 3.000
237 C26 C13 C18 120.000 3.000
237 C14 C13 C18 120.000 3.000
237 C13 C14 H14 120.000 3.000
237 C13 C14 C15 120.000 3.000
237 H14 C14 C15 120.000 3.000
237 C13 C18 S1 120.000 3.000
237 C13 C18 C17 120.000 3.000
237 S1 C18 C17 120.000 3.000
237 C18 S1 O4 109.500 3.000
237 C18 S1 O5 109.500 3.000
237 C18 S1 C20 109.500 3.000
237 O4 S1 O5 109.500 3.000
237 O4 S1 C20 109.500 3.000
237 O5 S1 C20 109.500 3.000
237 S1 C20 H203 109.500 3.000
237 S1 C20 H202 109.500 3.000
237 S1 C20 H201 109.500 3.000
237 H203 C20 H202 109.470 3.000
237 H203 C20 H201 109.470 3.000
237 H202 C20 H201 109.470 3.000
237 C18 C17 H17 120.000 3.000
237 C18 C17 C16 120.000 3.000
237 H17 C17 C16 120.000 3.000
237 C17 C16 H16 120.000 3.000
237 C17 C16 C15 120.000 3.000
237 H16 C16 C15 120.000 3.000
237 C16 C15 H15 120.000 3.000
237 C16 C15 C14 120.000 3.000
237 H15 C15 C14 120.000 3.000
237 C24 C23 N1 120.000 3.000
237 C24 C23 C22 120.000 3.000
237 N1 C23 C22 120.000 3.000
237 C23 N1 HN1 120.000 3.000
237 C23 N1 C1 120.000 3.000
237 HN1 N1 C1 120.000 3.000
237 N1 C1 O1 123.000 3.000
237 N1 C1 C10 116.500 3.000
237 O1 C1 C10 120.500 3.000
237 C1 C10 H10 108.810 3.000
237 C1 C10 C9 109.470 3.000
237 C1 C10 N2 111.600 3.000
237 H10 C10 C9 108.340 3.000
237 H10 C10 N2 109.470 3.000
237 C9 C10 N2 105.000 3.000
237 C10 C9 H92 109.470 3.000
237 C10 C9 H91 109.470 3.000
237 C10 C9 C8 111.000 3.000
237 H92 C9 H91 107.900 3.000
237 H92 C9 C8 109.470 3.000
237 H91 C9 C8 109.470 3.000
237 C10 N2 C11 112.000 3.000
237 C10 N2 C12 121.000 3.000
237 C11 N2 C12 127.000 3.000
237 N2 C11 H111 109.470 3.000
237 N2 C11 H112 109.470 3.000
237 N2 C11 C8 105.000 3.000
237 H111 C11 H112 107.900 3.000
237 H111 C11 C8 109.470 3.000
237 H112 C11 C8 109.470 3.000
237 C11 C8 H8 108.340 3.000
237 C11 C8 O3 109.470 3.000
237 C11 C8 C9 109.470 3.000
237 H8 C8 O3 109.470 3.000
237 H8 C8 C9 108.340 3.000
237 O3 C8 C9 109.470 3.000
237 C8 O3 C19 111.800 3.000
237 O3 C19 H193 109.470 3.000
237 O3 C19 H192 109.470 3.000
237 O3 C19 H191 109.470 3.000
237 H193 C19 H192 109.470 3.000
237 H193 C19 H191 109.470 3.000
237 H192 C19 H191 109.470 3.000
237 N2 C12 O2 123.000 3.000
237 N2 C12 N3 120.000 3.000
237 O2 C12 N3 123.000 3.000
237 C12 N3 HN3 120.000 3.000
237 C12 N3 C2 120.000 3.000
237 HN3 N3 C2 120.000 3.000
237 N3 C2 C3 120.000 3.000
237 N3 C2 C7 120.000 3.000
237 C3 C2 C7 120.000 3.000
237 C2 C3 H3 120.000 3.000
237 C2 C3 C4 120.000 3.000
237 H3 C3 C4 120.000 3.000
237 C3 C4 H4 120.000 3.000
237 C3 C4 C5 120.000 3.000
237 H4 C4 C5 120.000 3.000
237 C2 C7 H7 120.000 3.000
237 C2 C7 C6 120.000 3.000
237 H7 C7 C6 120.000 3.000
237 C7 C6 H6 120.000 3.000
237 C7 C6 C5 120.000 3.000
237 H6 C6 C5 120.000 3.000
237 C6 C5 CL1 120.000 3.000
237 C6 C5 C4 120.000 3.000
237 CL1 C5 C4 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
237 CONST_1 F1 C24 C25 C26 180.000 0.000 0
237 CONST_2 C24 C25 C26 C13 180.000 0.000 0
237 CONST_3 C25 C26 C27 C22 0.000 0.000 0
237 CONST_4 C26 C27 C22 C23 0.000 0.000 0
237 CONST_5 C27 C22 C23 C24 0.000 0.000 0
237 CONST_6 C25 C26 C13 C18 0.000 0.000 0
237 CONST_7 C26 C13 C14 C15 180.000 0.000 0
237 CONST_8 C26 C13 C18 C17 180.000 0.000 0
237 var_1 C13 C18 S1 C20 -62.422 20.000 1
237 var_2 C18 S1 C20 H201 59.964 20.000 1
237 CONST_9 C13 C18 C17 C16 0.000 0.000 0
237 CONST_10 C18 C17 C16 C15 0.000 0.000 0
237 CONST_11 C17 C16 C15 C14 0.000 0.000 0
237 CONST_12 C16 C15 C14 C13 0.000 0.000 0
237 CONST_13 F1 C24 C23 N1 0.000 0.000 0
237 var_3 C24 C23 N1 C1 148.290 20.000 1
237 CONST_14 C23 N1 C1 C10 180.000 0.000 0
237 var_4 N1 C1 C10 N2 -164.552 20.000 3
237 var_5 C1 C10 C9 C8 150.000 20.000 3
237 var_6 C1 C10 N2 C12 30.000 20.000 3
237 var_7 C10 N2 C11 C8 0.000 20.000 1
237 var_8 N2 C11 C8 O3 150.000 20.000 3
237 var_9 C11 C8 C9 C10 -30.000 20.000 3
237 var_10 C11 C8 O3 C19 96.503 20.000 1
237 var_11 C8 O3 C19 H191 59.914 20.000 1
237 CONST_15 C10 N2 C12 N3 180.000 0.000 0
237 CONST_16 N2 C12 N3 C2 180.000 0.000 0
237 var_12 C12 N3 C2 C7 37.136 20.000 1
237 CONST_17 N3 C2 C3 C4 180.000 0.000 0
237 CONST_18 C2 C3 C4 C5 0.000 0.000 0
237 CONST_19 C3 C4 C5 C6 0.000 0.000 0
237 CONST_20 N3 C2 C7 C6 180.000 0.000 0
237 CONST_21 C2 C7 C6 C5 0.000 0.000 0
237 CONST_22 C7 C6 C5 CL1 180.000 0.000 0
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
237 chir_01 C8 C9 C11 O3 positiv
237 chir_02 C10 C1 C9 N2 negativ
237 chir_03 S1 C20 C18 O4 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
237 plan-1 N1 0.020
237 plan-1 C1 0.020
237 plan-1 C23 0.020
237 plan-1 HN1 0.020
237 plan-2 N3 0.020
237 plan-2 C2 0.020
237 plan-2 C12 0.020
237 plan-2 HN3 0.020
237 plan-3 C4 0.020
237 plan-3 C5 0.020
237 plan-3 C3 0.020
237 plan-3 H4 0.020
237 plan-3 C6 0.020
237 plan-3 C7 0.020
237 plan-3 C2 0.020
237 plan-3 CL1 0.020
237 plan-3 H6 0.020
237 plan-3 H7 0.020
237 plan-3 N3 0.020
237 plan-3 H3 0.020
237 plan-3 HN3 0.020
237 plan-4 C13 0.020
237 plan-4 C26 0.020
237 plan-4 C14 0.020
237 plan-4 C18 0.020
237 plan-4 C15 0.020
237 plan-4 C17 0.020
237 plan-4 C16 0.020
237 plan-4 H15 0.020
237 plan-4 H17 0.020
237 plan-4 H14 0.020
237 plan-4 H16 0.020
237 plan-4 S1 0.020
237 plan-5 C22 0.020
237 plan-5 C23 0.020
237 plan-5 C27 0.020
237 plan-5 H22 0.020
237 plan-5 C24 0.020
237 plan-5 C26 0.020
237 plan-5 C25 0.020
237 plan-5 F1 0.020
237 plan-5 C13 0.020
237 plan-5 N1 0.020
237 plan-5 H25 0.020
237 plan-5 H27 0.020
237 plan-5 HN1 0.020
237 plan-6 C1 0.020
237 plan-6 N1 0.020
237 plan-6 C10 0.020
237 plan-6 O1 0.020
237 plan-6 HN1 0.020
237 plan-7 N2 0.020
237 plan-7 C10 0.020
237 plan-7 C11 0.020
237 plan-7 C12 0.020
237 plan-8 C12 0.020
237 plan-8 N3 0.020
237 plan-8 N2 0.020
237 plan-8 O2 0.020
237 plan-8 HN3 0.020
# ------------------------------------------------------
|
