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
|
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
XLC XLC '3-CHLORO-N-[4-CHLORO-2-[[(4-CHLOROPH' non-polymer 57 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XLC
#
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
XLC CL3 CL CL 0.000 0.000 0.000 0.000
XLC C25 C CR5 0.000 -1.248 -0.276 1.175
XLC C24 C CR5 0.000 -0.949 -0.541 2.490
XLC C26 C CH2 0.000 0.485 -0.593 2.950
XLC H261 H H 0.000 0.899 0.417 2.965
XLC H262 H H 0.000 1.065 -1.212 2.262
XLC N27 N NT 0.000 0.545 -1.170 4.299
XLC C34 C CH2 0.000 0.058 -2.550 4.191
XLC H341 H H 0.000 0.640 -3.081 3.435
XLC H342 H H 0.000 -0.994 -2.540 3.898
XLC C33 C CH2 0.000 0.207 -3.255 5.539
XLC H331 H H 0.000 -0.208 -4.263 5.468
XLC H332 H H 0.000 -0.335 -2.693 6.303
XLC N31 N NT 0.000 1.627 -3.332 5.902
XLC C35 C CH3 0.000 1.687 -3.908 7.253
XLC H353 H H 0.000 2.687 -3.889 7.601
XLC H352 H H 0.000 1.074 -3.342 7.906
XLC H351 H H 0.000 1.342 -4.909 7.225
XLC C30 C CH2 0.000 2.114 -1.953 6.011
XLC H301 H H 0.000 3.165 -1.963 6.305
XLC H302 H H 0.000 1.531 -1.422 6.767
XLC C29 C CH2 0.000 1.966 -1.247 4.662
XLC H292 H H 0.000 2.507 -1.809 3.898
XLC H291 H H 0.000 2.380 -0.239 4.733
XLC C23 C CR15 0.000 -1.962 -0.747 3.371
XLC HC23 H H 0.000 -1.898 -0.960 4.431
XLC S22 S S2 0.000 -3.381 -0.586 2.389
XLC C21 C CR5 0.000 -2.591 -0.249 0.826
XLC C19 C C 0.000 -3.200 0.000 -0.481
XLC O20 O O 0.000 -2.496 0.216 -1.450
XLC N17 N NH1 0.000 -4.541 -0.011 -0.612
XLC HN17 H H 0.000 -5.127 -0.106 0.204
XLC C12 C CR6 0.000 -5.117 0.108 -1.874
XLC C13 C CR16 0.000 -4.421 -0.310 -3.000
XLC HC13 H H 0.000 -3.428 -0.730 -2.899
XLC C14 C CR16 0.000 -4.995 -0.192 -4.251
XLC HC14 H H 0.000 -4.449 -0.519 -5.127
XLC C15 C CR6 0.000 -6.266 0.344 -4.391
XLC CL2 CL CL 0.000 -6.973 0.486 -5.971
XLC C16 C CR16 0.000 -6.971 0.764 -3.284
XLC HC16 H H 0.000 -7.962 1.185 -3.399
XLC C11 C CR6 0.000 -6.405 0.645 -2.012
XLC C9 C C 0.000 -7.154 1.093 -0.822
XLC O10 O O 0.000 -6.621 1.082 0.270
XLC N7 N NH1 0.000 -8.429 1.512 -0.947
XLC HN7 H H 0.000 -8.869 1.526 -1.856
XLC C1 C CR6 0.000 -9.142 1.927 0.182
XLC C6 C CR16 0.000 -8.932 1.305 1.406
XLC HC6 H H 0.000 -8.218 0.494 1.486
XLC C5 C CR16 0.000 -9.634 1.722 2.520
XLC HC5 H H 0.000 -9.465 1.242 3.476
XLC C4 C CR6 0.000 -10.553 2.750 2.416
XLC CL1 CL CL 0.000 -11.438 3.266 3.818
XLC C3 C CR16 0.000 -10.767 3.369 1.197
XLC HC3 H H 0.000 -11.487 4.174 1.118
XLC C2 C CR16 0.000 -10.064 2.961 0.081
XLC HC2 H H 0.000 -10.232 3.446 -0.873
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
XLC CL3 n/a C25 START
XLC C25 CL3 C21 .
XLC C24 C25 C23 .
XLC C26 C24 N27 .
XLC H261 C26 . .
XLC H262 C26 . .
XLC N27 C26 C34 .
XLC C34 N27 C33 .
XLC H341 C34 . .
XLC H342 C34 . .
XLC C33 C34 N31 .
XLC H331 C33 . .
XLC H332 C33 . .
XLC N31 C33 C30 .
XLC C35 N31 H351 .
XLC H353 C35 . .
XLC H352 C35 . .
XLC H351 C35 . .
XLC C30 N31 C29 .
XLC H301 C30 . .
XLC H302 C30 . .
XLC C29 C30 H291 .
XLC H292 C29 . .
XLC H291 C29 . .
XLC C23 C24 S22 .
XLC HC23 C23 . .
XLC S22 C23 . .
XLC C21 C25 C19 .
XLC C19 C21 N17 .
XLC O20 C19 . .
XLC N17 C19 C12 .
XLC HN17 N17 . .
XLC C12 N17 C13 .
XLC C13 C12 C14 .
XLC HC13 C13 . .
XLC C14 C13 C15 .
XLC HC14 C14 . .
XLC C15 C14 C16 .
XLC CL2 C15 . .
XLC C16 C15 C11 .
XLC HC16 C16 . .
XLC C11 C16 C9 .
XLC C9 C11 N7 .
XLC O10 C9 . .
XLC N7 C9 C1 .
XLC HN7 N7 . .
XLC C1 N7 C6 .
XLC C6 C1 C5 .
XLC HC6 C6 . .
XLC C5 C6 C4 .
XLC HC5 C5 . .
XLC C4 C5 C3 .
XLC CL1 C4 . .
XLC C3 C4 C2 .
XLC HC3 C3 . .
XLC C2 C3 HC2 .
XLC HC2 C2 . END
XLC C1 C2 . ADD
XLC C11 C12 . ADD
XLC C21 S22 . ADD
XLC N27 C29 . 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
XLC C1 C2 double 1.390 0.020
XLC C6 C1 single 1.390 0.020
XLC C1 N7 single 1.350 0.020
XLC C2 C3 single 1.390 0.020
XLC HC2 C2 single 1.083 0.020
XLC C3 C4 double 1.390 0.020
XLC HC3 C3 single 1.083 0.020
XLC CL1 C4 single 1.795 0.020
XLC C4 C5 single 1.390 0.020
XLC C5 C6 double 1.390 0.020
XLC HC5 C5 single 1.083 0.020
XLC HC6 C6 single 1.083 0.020
XLC N7 C9 single 1.330 0.020
XLC HN7 N7 single 1.010 0.020
XLC O10 C9 double 1.220 0.020
XLC C9 C11 single 1.500 0.020
XLC C11 C12 double 1.487 0.020
XLC C11 C16 single 1.390 0.020
XLC C13 C12 single 1.390 0.020
XLC C12 N17 single 1.350 0.020
XLC C14 C13 double 1.390 0.020
XLC HC13 C13 single 1.083 0.020
XLC C15 C14 single 1.390 0.020
XLC HC14 C14 single 1.083 0.020
XLC CL2 C15 single 1.795 0.020
XLC C16 C15 double 1.390 0.020
XLC HC16 C16 single 1.083 0.020
XLC N17 C19 single 1.330 0.020
XLC HN17 N17 single 1.010 0.020
XLC O20 C19 double 1.220 0.020
XLC C19 C21 single 1.490 0.020
XLC C21 S22 single 1.745 0.020
XLC C21 C25 double 1.490 0.020
XLC S22 C23 single 1.745 0.020
XLC C23 C24 double 1.387 0.020
XLC HC23 C23 single 1.083 0.020
XLC C24 C25 single 1.490 0.020
XLC C26 C24 single 1.510 0.020
XLC C25 CL3 single 1.845 0.020
XLC N27 C26 single 1.469 0.020
XLC H261 C26 single 1.092 0.020
XLC H262 C26 single 1.092 0.020
XLC N27 C29 single 1.469 0.020
XLC C34 N27 single 1.469 0.020
XLC C29 C30 single 1.524 0.020
XLC H291 C29 single 1.092 0.020
XLC H292 C29 single 1.092 0.020
XLC C30 N31 single 1.469 0.020
XLC H301 C30 single 1.092 0.020
XLC H302 C30 single 1.092 0.020
XLC N31 C33 single 1.469 0.020
XLC C35 N31 single 1.469 0.020
XLC C33 C34 single 1.524 0.020
XLC H331 C33 single 1.092 0.020
XLC H332 C33 single 1.092 0.020
XLC H341 C34 single 1.092 0.020
XLC H342 C34 single 1.092 0.020
XLC H351 C35 single 1.059 0.020
XLC H352 C35 single 1.059 0.020
XLC H353 C35 single 1.059 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
XLC CL3 C25 C24 108.000 3.000
XLC CL3 C25 C21 108.000 3.000
XLC C24 C25 C21 108.000 3.000
XLC C25 C24 C26 126.000 3.000
XLC C25 C24 C23 108.000 3.000
XLC C26 C24 C23 126.000 3.000
XLC C24 C26 H261 109.470 3.000
XLC C24 C26 H262 109.470 3.000
XLC C24 C26 N27 109.500 3.000
XLC H261 C26 H262 107.900 3.000
XLC H261 C26 N27 109.470 3.000
XLC H262 C26 N27 109.470 3.000
XLC C26 N27 C34 109.470 3.000
XLC C26 N27 C29 109.470 3.000
XLC C34 N27 C29 109.470 3.000
XLC N27 C34 H341 109.470 3.000
XLC N27 C34 H342 109.470 3.000
XLC N27 C34 C33 109.470 3.000
XLC H341 C34 H342 107.900 3.000
XLC H341 C34 C33 109.470 3.000
XLC H342 C34 C33 109.470 3.000
XLC C34 C33 H331 109.470 3.000
XLC C34 C33 H332 109.470 3.000
XLC C34 C33 N31 109.470 3.000
XLC H331 C33 H332 107.900 3.000
XLC H331 C33 N31 109.470 3.000
XLC H332 C33 N31 109.470 3.000
XLC C33 N31 C35 109.470 3.000
XLC C33 N31 C30 109.470 3.000
XLC C35 N31 C30 109.470 3.000
XLC N31 C35 H353 109.470 3.000
XLC N31 C35 H352 109.470 3.000
XLC N31 C35 H351 109.470 3.000
XLC H353 C35 H352 109.470 3.000
XLC H353 C35 H351 109.470 3.000
XLC H352 C35 H351 109.470 3.000
XLC N31 C30 H301 109.470 3.000
XLC N31 C30 H302 109.470 3.000
XLC N31 C30 C29 109.470 3.000
XLC H301 C30 H302 107.900 3.000
XLC H301 C30 C29 109.470 3.000
XLC H302 C30 C29 109.470 3.000
XLC C30 C29 H292 109.470 3.000
XLC C30 C29 H291 109.470 3.000
XLC C30 C29 N27 109.470 3.000
XLC H292 C29 H291 107.900 3.000
XLC H292 C29 N27 109.470 3.000
XLC H291 C29 N27 109.470 3.000
XLC C24 C23 HC23 126.000 3.000
XLC C24 C23 S22 108.000 3.000
XLC HC23 C23 S22 108.000 3.000
XLC C23 S22 C21 98.717 3.000
XLC C25 C21 C19 117.000 3.000
XLC C25 C21 S22 108.000 3.000
XLC C19 C21 S22 108.000 3.000
XLC C21 C19 O20 120.500 3.000
XLC C21 C19 N17 120.000 3.000
XLC O20 C19 N17 123.000 3.000
XLC C19 N17 HN17 120.000 3.000
XLC C19 N17 C12 120.000 3.000
XLC HN17 N17 C12 120.000 3.000
XLC N17 C12 C13 120.000 3.000
XLC N17 C12 C11 120.000 3.000
XLC C13 C12 C11 120.000 3.000
XLC C12 C13 HC13 120.000 3.000
XLC C12 C13 C14 120.000 3.000
XLC HC13 C13 C14 120.000 3.000
XLC C13 C14 HC14 120.000 3.000
XLC C13 C14 C15 120.000 3.000
XLC HC14 C14 C15 120.000 3.000
XLC C14 C15 CL2 120.000 3.000
XLC C14 C15 C16 120.000 3.000
XLC CL2 C15 C16 120.000 3.000
XLC C15 C16 HC16 120.000 3.000
XLC C15 C16 C11 120.000 3.000
XLC HC16 C16 C11 120.000 3.000
XLC C16 C11 C9 120.000 3.000
XLC C16 C11 C12 120.000 3.000
XLC C9 C11 C12 120.000 3.000
XLC C11 C9 O10 120.500 3.000
XLC C11 C9 N7 120.000 3.000
XLC O10 C9 N7 123.000 3.000
XLC C9 N7 HN7 120.000 3.000
XLC C9 N7 C1 120.000 3.000
XLC HN7 N7 C1 120.000 3.000
XLC N7 C1 C6 120.000 3.000
XLC N7 C1 C2 120.000 3.000
XLC C6 C1 C2 120.000 3.000
XLC C1 C6 HC6 120.000 3.000
XLC C1 C6 C5 120.000 3.000
XLC HC6 C6 C5 120.000 3.000
XLC C6 C5 HC5 120.000 3.000
XLC C6 C5 C4 120.000 3.000
XLC HC5 C5 C4 120.000 3.000
XLC C5 C4 CL1 120.000 3.000
XLC C5 C4 C3 120.000 3.000
XLC CL1 C4 C3 120.000 3.000
XLC C4 C3 HC3 120.000 3.000
XLC C4 C3 C2 120.000 3.000
XLC HC3 C3 C2 120.000 3.000
XLC C3 C2 HC2 120.000 3.000
XLC C3 C2 C1 120.000 3.000
XLC HC2 C2 C1 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
XLC CONST_1 CL3 C25 C24 C23 180.000 0.000 0
XLC var_1 C25 C24 C26 N27 -167.863 20.000 2
XLC var_2 C24 C26 N27 C34 63.606 20.000 1
XLC var_3 C26 N27 C29 C30 180.000 20.000 1
XLC var_4 C26 N27 C34 C33 180.000 20.000 1
XLC var_5 N27 C34 C33 N31 -60.000 20.000 3
XLC var_6 C34 C33 N31 C30 60.000 20.000 1
XLC var_7 C33 N31 C35 H351 66.012 20.000 1
XLC var_8 C33 N31 C30 C29 -60.000 20.000 1
XLC var_9 N31 C30 C29 N27 60.000 20.000 3
XLC CONST_2 C25 C24 C23 S22 0.000 0.000 0
XLC CONST_3 C24 C23 S22 C21 0.000 0.000 0
XLC CONST_4 CL3 C25 C21 C19 0.000 0.000 0
XLC CONST_5 C25 C21 S22 C23 0.000 0.000 0
XLC var_10 C25 C21 C19 N17 -179.704 20.000 1
XLC CONST_6 C21 C19 N17 C12 180.000 0.000 0
XLC var_11 C19 N17 C12 C13 26.964 20.000 1
XLC CONST_7 N17 C12 C13 C14 180.000 0.000 0
XLC CONST_8 C12 C13 C14 C15 0.000 0.000 0
XLC CONST_9 C13 C14 C15 C16 0.000 0.000 0
XLC CONST_10 C14 C15 C16 C11 0.000 0.000 0
XLC CONST_11 C15 C16 C11 C9 180.000 0.000 0
XLC CONST_12 C16 C11 C12 N17 180.000 0.000 0
XLC var_12 C16 C11 C9 N7 5.625 20.000 1
XLC CONST_13 C11 C9 N7 C1 180.000 0.000 0
XLC var_13 C9 N7 C1 C6 -34.919 20.000 1
XLC CONST_14 N7 C1 C2 C3 180.000 0.000 0
XLC CONST_15 N7 C1 C6 C5 180.000 0.000 0
XLC CONST_16 C1 C6 C5 C4 0.000 0.000 0
XLC CONST_17 C6 C5 C4 C3 0.000 0.000 0
XLC CONST_18 C5 C4 C3 C2 0.000 0.000 0
XLC CONST_19 C4 C3 C2 C1 0.000 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
XLC chir_01 N27 C26 C29 C34 positiv
XLC chir_02 N31 C30 C33 C35 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
XLC plan-1 C1 0.020
XLC plan-1 C2 0.020
XLC plan-1 C6 0.020
XLC plan-1 N7 0.020
XLC plan-1 C3 0.020
XLC plan-1 C4 0.020
XLC plan-1 C5 0.020
XLC plan-1 HC2 0.020
XLC plan-1 HC3 0.020
XLC plan-1 CL1 0.020
XLC plan-1 HC5 0.020
XLC plan-1 HC6 0.020
XLC plan-1 HN7 0.020
XLC plan-2 N7 0.020
XLC plan-2 C1 0.020
XLC plan-2 C9 0.020
XLC plan-2 HN7 0.020
XLC plan-3 C9 0.020
XLC plan-3 N7 0.020
XLC plan-3 O10 0.020
XLC plan-3 C11 0.020
XLC plan-3 HN7 0.020
XLC plan-4 C11 0.020
XLC plan-4 C9 0.020
XLC plan-4 C12 0.020
XLC plan-4 C16 0.020
XLC plan-4 C13 0.020
XLC plan-4 C14 0.020
XLC plan-4 C15 0.020
XLC plan-4 N17 0.020
XLC plan-4 HC13 0.020
XLC plan-4 HC14 0.020
XLC plan-4 CL2 0.020
XLC plan-4 HC16 0.020
XLC plan-4 HN17 0.020
XLC plan-5 N17 0.020
XLC plan-5 C12 0.020
XLC plan-5 C19 0.020
XLC plan-5 HN17 0.020
XLC plan-6 C19 0.020
XLC plan-6 N17 0.020
XLC plan-6 O20 0.020
XLC plan-6 C21 0.020
XLC plan-6 HN17 0.020
XLC plan-7 C21 0.020
XLC plan-7 C19 0.020
XLC plan-7 S22 0.020
XLC plan-7 C25 0.020
XLC plan-7 C23 0.020
XLC plan-7 C24 0.020
XLC plan-7 HC23 0.020
XLC plan-7 C26 0.020
XLC plan-7 CL3 0.020
# ------------------------------------------------------
|
