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
|
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
2RL 2RL 'N-(4-CHLOROPHENYL)-7-[(6,7-DIMETHOXY' non-polymer 57 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2RL
#
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
2RL CL48 CL CL 0.000 0.000 0.000 0.000
2RL C41 C CR6 0.000 -1.554 -0.773 -0.024
2RL C40 C CR16 0.000 -2.682 -0.068 0.360
2RL H40 H H 0.000 -2.594 0.964 0.675
2RL C39 C CR16 0.000 -3.919 -0.680 0.342
2RL H39 H H 0.000 -4.801 -0.129 0.644
2RL C42 C CR16 0.000 -1.663 -2.092 -0.426
2RL H42 H H 0.000 -0.780 -2.640 -0.730
2RL C43 C CR16 0.000 -2.898 -2.711 -0.441
2RL H43 H H 0.000 -2.982 -3.746 -0.748
2RL C38 C CR6 0.000 -4.032 -2.004 -0.062
2RL N37 N NH1 0.000 -5.286 -2.627 -0.080
2RL HN37 H H 0.000 -5.351 -3.632 -0.002
2RL C35 C C 0.000 -6.405 -1.886 -0.201
2RL O36 O O 0.000 -6.337 -0.672 -0.164
2RL N28 N N 0.000 -7.599 -2.490 -0.363
2RL C27 C CH2 0.000 -7.702 -3.955 -0.478
2RL H27 H H 0.000 -8.048 -4.388 0.463
2RL H27A H H 0.000 -6.734 -4.386 -0.742
2RL C26 C CH2 0.000 -8.718 -4.262 -1.587
2RL H26 H H 0.000 -8.849 -5.342 -1.680
2RL H26A H H 0.000 -8.362 -3.856 -2.536
2RL O25 O O2 0.000 -9.968 -3.657 -1.249
2RL C14 C CR6 0.000 -9.961 -2.349 -0.878
2RL C13 C CR16 0.000 -11.131 -1.610 -0.947
2RL H13 H H 0.000 -12.045 -2.075 -1.297
2RL C15 C CR6 0.000 -8.790 -1.743 -0.428
2RL C16 C CR16 0.000 -8.795 -0.411 -0.048
2RL H16 H H 0.000 -7.884 0.055 0.306
2RL C17 C CR16 0.000 -9.964 0.324 -0.122
2RL H17 H H 0.000 -9.967 1.367 0.168
2RL C12 C CR6 0.000 -11.133 -0.276 -0.567
2RL O11 O O2 0.000 -12.283 0.447 -0.635
2RL C10 C CR6 0.000 -13.198 0.282 0.351
2RL C9 C CR16 0.000 -13.005 -0.649 1.356
2RL H9 H H 0.000 -12.112 -1.262 1.365
2RL C8 C CR16 0.000 -13.960 -0.796 2.353
2RL H8 H H 0.000 -13.798 -1.528 3.134
2RL N7 N NRD6 0.000 -15.054 -0.070 2.375
2RL C3 C CR66 0.000 -15.304 0.850 1.436
2RL C2 C CR16 0.000 -16.481 1.617 1.474
2RL H2 H H 0.000 -17.200 1.469 2.270
2RL C4 C CR66 0.000 -14.378 1.057 0.384
2RL C5 C CR16 0.000 -14.644 2.023 -0.598
2RL H5 H H 0.000 -13.939 2.188 -1.404
2RL C6 C CR6 0.000 -15.795 2.754 -0.534
2RL O33 O O2 0.000 -16.053 3.689 -1.486
2RL C49 C CH3 0.000 -15.077 3.850 -2.519
2RL H49B H H 0.000 -14.962 2.936 -3.042
2RL H49A H H 0.000 -15.395 4.604 -3.192
2RL H49 H H 0.000 -14.150 4.129 -2.090
2RL C1 C CR6 0.000 -16.715 2.549 0.506
2RL O34 O O2 0.000 -17.856 3.286 0.545
2RL C53 C CH3 0.000 -18.755 3.033 1.627
2RL H53B H H 0.000 -18.263 3.221 2.546
2RL H53A H H 0.000 -19.599 3.667 1.542
2RL H53 H H 0.000 -19.069 2.022 1.596
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
2RL CL48 n/a C41 START
2RL C41 CL48 C42 .
2RL C40 C41 C39 .
2RL H40 C40 . .
2RL C39 C40 H39 .
2RL H39 C39 . .
2RL C42 C41 C43 .
2RL H42 C42 . .
2RL C43 C42 C38 .
2RL H43 C43 . .
2RL C38 C43 N37 .
2RL N37 C38 C35 .
2RL HN37 N37 . .
2RL C35 N37 N28 .
2RL O36 C35 . .
2RL N28 C35 C15 .
2RL C27 N28 C26 .
2RL H27 C27 . .
2RL H27A C27 . .
2RL C26 C27 O25 .
2RL H26 C26 . .
2RL H26A C26 . .
2RL O25 C26 C14 .
2RL C14 O25 C13 .
2RL C13 C14 H13 .
2RL H13 C13 . .
2RL C15 N28 C16 .
2RL C16 C15 C17 .
2RL H16 C16 . .
2RL C17 C16 C12 .
2RL H17 C17 . .
2RL C12 C17 O11 .
2RL O11 C12 C10 .
2RL C10 O11 C4 .
2RL C9 C10 C8 .
2RL H9 C9 . .
2RL C8 C9 N7 .
2RL H8 C8 . .
2RL N7 C8 C3 .
2RL C3 N7 C2 .
2RL C2 C3 H2 .
2RL H2 C2 . .
2RL C4 C10 C5 .
2RL C5 C4 C6 .
2RL H5 C5 . .
2RL C6 C5 C1 .
2RL O33 C6 C49 .
2RL C49 O33 H49 .
2RL H49B C49 . .
2RL H49A C49 . .
2RL H49 C49 . .
2RL C1 C6 O34 .
2RL O34 C1 C53 .
2RL C53 O34 H53 .
2RL H53B C53 . .
2RL H53A C53 . .
2RL H53 C53 . END
2RL C1 C2 . ADD
2RL C3 C4 . ADD
2RL C12 C13 . ADD
2RL C14 C15 . ADD
2RL C38 C39 . 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
2RL O34 C1 single 1.370 0.020
2RL C1 C2 double 1.390 0.020
2RL C1 C6 single 1.487 0.020
2RL C2 C3 single 1.390 0.020
2RL H2 C2 single 1.083 0.020
2RL C3 N7 double 1.350 0.020
2RL C3 C4 single 1.490 0.020
2RL C5 C4 single 1.390 0.020
2RL C4 C10 double 1.490 0.020
2RL C6 C5 double 1.390 0.020
2RL H5 C5 single 1.083 0.020
2RL O33 C6 single 1.370 0.020
2RL N7 C8 single 1.337 0.020
2RL C8 C9 double 1.390 0.020
2RL H8 C8 single 1.083 0.020
2RL C9 C10 single 1.390 0.020
2RL H9 C9 single 1.083 0.020
2RL C10 O11 single 1.370 0.020
2RL O11 C12 single 1.370 0.020
2RL C12 C17 double 1.390 0.020
2RL C12 C13 single 1.390 0.020
2RL C13 C14 double 1.390 0.020
2RL H13 C13 single 1.083 0.020
2RL C14 C15 single 1.487 0.020
2RL C14 O25 single 1.370 0.020
2RL C16 C15 double 1.390 0.020
2RL C15 N28 single 1.400 0.020
2RL C17 C16 single 1.390 0.020
2RL H16 C16 single 1.083 0.020
2RL H17 C17 single 1.083 0.020
2RL O25 C26 single 1.426 0.020
2RL C26 C27 single 1.524 0.020
2RL H26 C26 single 1.092 0.020
2RL H26A C26 single 1.092 0.020
2RL C27 N28 single 1.455 0.020
2RL H27 C27 single 1.092 0.020
2RL H27A C27 single 1.092 0.020
2RL N28 C35 single 1.330 0.020
2RL C49 O33 single 1.426 0.020
2RL C53 O34 single 1.426 0.020
2RL O36 C35 double 1.220 0.020
2RL C35 N37 single 1.330 0.020
2RL N37 C38 single 1.350 0.020
2RL HN37 N37 single 1.010 0.020
2RL C38 C39 double 1.390 0.020
2RL C38 C43 single 1.390 0.020
2RL C39 C40 single 1.390 0.020
2RL H39 C39 single 1.083 0.020
2RL C40 C41 double 1.390 0.020
2RL H40 C40 single 1.083 0.020
2RL C41 CL48 single 1.795 0.020
2RL C42 C41 single 1.390 0.020
2RL C43 C42 double 1.390 0.020
2RL H42 C42 single 1.083 0.020
2RL H43 C43 single 1.083 0.020
2RL H49 C49 single 1.059 0.020
2RL H49A C49 single 1.059 0.020
2RL H49B C49 single 1.059 0.020
2RL H53 C53 single 1.059 0.020
2RL H53A C53 single 1.059 0.020
2RL H53B C53 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
2RL CL48 C41 C40 120.000 3.000
2RL CL48 C41 C42 120.000 3.000
2RL C40 C41 C42 120.000 3.000
2RL C41 C40 H40 120.000 3.000
2RL C41 C40 C39 120.000 3.000
2RL H40 C40 C39 120.000 3.000
2RL C40 C39 H39 120.000 3.000
2RL C40 C39 C38 120.000 3.000
2RL H39 C39 C38 120.000 3.000
2RL C41 C42 H42 120.000 3.000
2RL C41 C42 C43 120.000 3.000
2RL H42 C42 C43 120.000 3.000
2RL C42 C43 H43 120.000 3.000
2RL C42 C43 C38 120.000 3.000
2RL H43 C43 C38 120.000 3.000
2RL C43 C38 N37 120.000 3.000
2RL C43 C38 C39 120.000 3.000
2RL N37 C38 C39 120.000 3.000
2RL C38 N37 HN37 120.000 3.000
2RL C38 N37 C35 120.000 3.000
2RL HN37 N37 C35 120.000 3.000
2RL N37 C35 O36 123.000 3.000
2RL N37 C35 N28 120.000 3.000
2RL O36 C35 N28 123.000 3.000
2RL C35 N28 C27 127.000 3.000
2RL C35 N28 C15 120.000 3.000
2RL C27 N28 C15 120.000 3.000
2RL N28 C27 H27 109.470 3.000
2RL N28 C27 H27A 109.470 3.000
2RL N28 C27 C26 105.000 3.000
2RL H27 C27 H27A 107.900 3.000
2RL H27 C27 C26 109.470 3.000
2RL H27A C27 C26 109.470 3.000
2RL C27 C26 H26 109.470 3.000
2RL C27 C26 H26A 109.470 3.000
2RL C27 C26 O25 109.470 3.000
2RL H26 C26 H26A 107.900 3.000
2RL H26 C26 O25 109.470 3.000
2RL H26A C26 O25 109.470 3.000
2RL C26 O25 C14 120.000 3.000
2RL O25 C14 C13 120.000 3.000
2RL O25 C14 C15 120.000 3.000
2RL C13 C14 C15 120.000 3.000
2RL C14 C13 H13 120.000 3.000
2RL C14 C13 C12 120.000 3.000
2RL H13 C13 C12 120.000 3.000
2RL N28 C15 C16 120.000 3.000
2RL N28 C15 C14 120.000 3.000
2RL C16 C15 C14 120.000 3.000
2RL C15 C16 H16 120.000 3.000
2RL C15 C16 C17 120.000 3.000
2RL H16 C16 C17 120.000 3.000
2RL C16 C17 H17 120.000 3.000
2RL C16 C17 C12 120.000 3.000
2RL H17 C17 C12 120.000 3.000
2RL C17 C12 O11 120.000 3.000
2RL C17 C12 C13 120.000 3.000
2RL O11 C12 C13 120.000 3.000
2RL C12 O11 C10 120.000 3.000
2RL O11 C10 C9 120.000 3.000
2RL O11 C10 C4 120.000 3.000
2RL C9 C10 C4 120.000 3.000
2RL C10 C9 H9 120.000 3.000
2RL C10 C9 C8 120.000 3.000
2RL H9 C9 C8 120.000 3.000
2RL C9 C8 H8 120.000 3.000
2RL C9 C8 N7 120.000 3.000
2RL H8 C8 N7 120.000 3.000
2RL C8 N7 C3 120.000 3.000
2RL N7 C3 C2 120.000 3.000
2RL N7 C3 C4 120.000 3.000
2RL C2 C3 C4 120.000 3.000
2RL C3 C2 H2 120.000 3.000
2RL C3 C2 C1 120.000 3.000
2RL H2 C2 C1 120.000 3.000
2RL C10 C4 C5 120.000 3.000
2RL C10 C4 C3 120.000 3.000
2RL C5 C4 C3 120.000 3.000
2RL C4 C5 H5 120.000 3.000
2RL C4 C5 C6 120.000 3.000
2RL H5 C5 C6 120.000 3.000
2RL C5 C6 O33 120.000 3.000
2RL C5 C6 C1 120.000 3.000
2RL O33 C6 C1 120.000 3.000
2RL C6 O33 C49 120.000 3.000
2RL O33 C49 H49B 109.470 3.000
2RL O33 C49 H49A 109.470 3.000
2RL O33 C49 H49 109.470 3.000
2RL H49B C49 H49A 109.470 3.000
2RL H49B C49 H49 109.470 3.000
2RL H49A C49 H49 109.470 3.000
2RL C6 C1 O34 120.000 3.000
2RL C6 C1 C2 120.000 3.000
2RL O34 C1 C2 120.000 3.000
2RL C1 O34 C53 120.000 3.000
2RL O34 C53 H53B 109.470 3.000
2RL O34 C53 H53A 109.470 3.000
2RL O34 C53 H53 109.470 3.000
2RL H53B C53 H53A 109.470 3.000
2RL H53B C53 H53 109.470 3.000
2RL H53A C53 H53 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
2RL CONST_1 CL48 C41 C40 C39 180.000 0.000 0
2RL CONST_2 C41 C40 C39 C38 0.000 0.000 0
2RL CONST_3 CL48 C41 C42 C43 180.000 0.000 0
2RL CONST_4 C41 C42 C43 C38 0.000 0.000 0
2RL CONST_5 C42 C43 C38 N37 180.000 0.000 0
2RL CONST_6 C43 C38 C39 C40 0.000 0.000 0
2RL var_1 C43 C38 N37 C35 -155.617 20.000 1
2RL CONST_7 C38 N37 C35 N28 180.000 0.000 0
2RL CONST_8 N37 C35 N28 C15 180.000 0.000 0
2RL var_2 C35 N28 C27 C26 -150.000 20.000 1
2RL var_3 N28 C27 C26 O25 -60.000 20.000 3
2RL var_4 C27 C26 O25 C14 60.000 20.000 1
2RL var_5 C26 O25 C14 C13 150.000 20.000 1
2RL CONST_9 O25 C14 C15 N28 0.000 0.000 0
2RL CONST_10 O25 C14 C13 C12 180.000 0.000 0
2RL var_6 C35 N28 C15 C16 0.000 20.000 1
2RL CONST_11 N28 C15 C16 C17 180.000 0.000 0
2RL CONST_12 C15 C16 C17 C12 0.000 0.000 0
2RL CONST_13 C16 C17 C12 O11 180.000 0.000 0
2RL CONST_14 C17 C12 C13 C14 0.000 0.000 0
2RL var_7 C17 C12 O11 C10 -101.610 20.000 1
2RL var_8 C12 O11 C10 C4 176.317 20.000 1
2RL CONST_15 O11 C10 C9 C8 180.000 0.000 0
2RL CONST_16 C10 C9 C8 N7 0.000 0.000 0
2RL CONST_17 C9 C8 N7 C3 0.000 0.000 0
2RL CONST_18 C8 N7 C3 C2 180.000 0.000 0
2RL CONST_19 N7 C3 C4 C10 0.000 0.000 0
2RL CONST_20 N7 C3 C2 C1 180.000 0.000 0
2RL CONST_21 O11 C10 C4 C5 0.000 0.000 0
2RL CONST_22 C10 C4 C5 C6 180.000 0.000 0
2RL CONST_23 C4 C5 C6 C1 0.000 0.000 0
2RL var_9 C5 C6 O33 C49 0.081 20.000 1
2RL var_10 C6 O33 C49 H49 -60.011 20.000 1
2RL CONST_24 C5 C6 C1 O34 180.000 0.000 0
2RL CONST_25 C6 C1 C2 C3 0.000 0.000 0
2RL var_11 C6 C1 O34 C53 179.970 20.000 1
2RL var_12 C1 O34 C53 H53 -59.953 20.000 1
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
2RL plan-1 C1 0.020
2RL plan-1 C2 0.020
2RL plan-1 C6 0.020
2RL plan-1 O34 0.020
2RL plan-1 C5 0.020
2RL plan-1 C3 0.020
2RL plan-1 H2 0.020
2RL plan-1 C4 0.020
2RL plan-1 N7 0.020
2RL plan-1 C8 0.020
2RL plan-1 C9 0.020
2RL plan-1 C10 0.020
2RL plan-1 H5 0.020
2RL plan-1 O33 0.020
2RL plan-1 H8 0.020
2RL plan-1 H9 0.020
2RL plan-1 O11 0.020
2RL plan-2 C12 0.020
2RL plan-2 O11 0.020
2RL plan-2 C13 0.020
2RL plan-2 C17 0.020
2RL plan-2 C14 0.020
2RL plan-2 C15 0.020
2RL plan-2 C16 0.020
2RL plan-2 H13 0.020
2RL plan-2 O25 0.020
2RL plan-2 N28 0.020
2RL plan-2 H16 0.020
2RL plan-2 H17 0.020
2RL plan-3 N28 0.020
2RL plan-3 C15 0.020
2RL plan-3 C27 0.020
2RL plan-3 C35 0.020
2RL plan-4 C35 0.020
2RL plan-4 N28 0.020
2RL plan-4 O36 0.020
2RL plan-4 N37 0.020
2RL plan-4 HN37 0.020
2RL plan-5 N37 0.020
2RL plan-5 C35 0.020
2RL plan-5 C38 0.020
2RL plan-5 HN37 0.020
2RL plan-6 C38 0.020
2RL plan-6 N37 0.020
2RL plan-6 C39 0.020
2RL plan-6 C43 0.020
2RL plan-6 C40 0.020
2RL plan-6 C41 0.020
2RL plan-6 C42 0.020
2RL plan-6 H39 0.020
2RL plan-6 H40 0.020
2RL plan-6 CL48 0.020
2RL plan-6 H42 0.020
2RL plan-6 H43 0.020
2RL plan-6 HN37 0.020
# ------------------------------------------------------
|
