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
2EQ 2EQ '5-(5-chloro-2,4-dihydroxyphenyl)-N-e' non-polymer 56 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2EQ
#
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
2EQ CL1 CL CL 0.000 0.000 0.000 0.000
2EQ C4 C CR6 0.000 -0.945 -0.255 1.404
2EQ C6 C CR16 0.000 -0.604 -1.195 2.366
2EQ H6 H H 0.000 0.290 -1.793 2.243
2EQ C3 C CR6 0.000 -2.075 0.504 1.565
2EQ O2 O OH1 0.000 -2.395 1.409 0.629
2EQ H2 H H 0.000 -1.983 2.253 0.850
2EQ C2 C CR16 0.000 -2.868 0.328 2.681
2EQ HA H H 0.000 -3.763 0.923 2.806
2EQ C1 C CR6 0.000 -2.524 -0.603 3.634
2EQ O1 O OH1 0.000 -3.289 -0.763 4.711
2EQ H1 H H 0.000 -2.733 -1.019 5.457
2EQ C5 C CR6 0.000 -1.403 -1.372 3.481
2EQ C7 C CR5 0.000 -1.060 -2.310 4.440
2EQ O5 O O2 0.000 -1.061 -2.127 5.770
2EQ N2 N NRD5 0.000 -0.641 -3.310 6.369
2EQ C8 C CR5 0.000 -0.404 -4.183 5.418
2EQ C10 C C 0.000 0.104 -5.579 5.667
2EQ N3 N NH1 0.000 0.662 -5.737 6.844
2EQ H3 H H 0.000 0.698 -4.948 7.473
2EQ C11 C CH2 0.000 1.233 -7.007 7.283
2EQ H111 H H 0.000 0.542 -7.813 7.023
2EQ H112 H H 0.000 1.366 -6.979 8.366
2EQ C12 C CH3 0.000 2.573 -7.252 6.612
2EQ H123 H H 0.000 3.271 -6.526 6.941
2EQ H122 H H 0.000 2.925 -8.219 6.866
2EQ H121 H H 0.000 2.461 -7.183 5.561
2EQ O3 O O 0.000 0.104 -6.428 4.798
2EQ C9 C CR5 0.000 -0.647 -3.594 4.204
2EQ C13 C CR6 0.000 -0.529 -4.128 2.941
2EQ C18 C CR16 0.000 0.699 -4.242 2.336
2EQ H18 H H 0.000 1.597 -3.934 2.858
2EQ C17 C CR16 0.000 0.775 -4.752 1.062
2EQ H17 H H 0.000 1.739 -4.845 0.579
2EQ C14 C CR16 0.000 -1.671 -4.516 2.269
2EQ H14 H H 0.000 -2.636 -4.420 2.750
2EQ C15 C CR16 0.000 -1.592 -5.025 0.991
2EQ H15 H H 0.000 -2.490 -5.325 0.464
2EQ C16 C CR6 0.000 -0.364 -5.145 0.393
2EQ C19 C CH2 0.000 -0.258 -5.702 -1.006
2EQ H191 H H 0.000 0.734 -5.478 -1.404
2EQ H192 H H 0.000 -1.017 -5.231 -1.634
2EQ N4 N N 0.000 -0.462 -7.139 -0.993
2EQ C20 C CH2 0.000 0.354 -7.985 -0.129
2EQ H202 H H 0.000 -0.185 -8.203 0.796
2EQ H201 H H 0.000 1.292 -7.479 0.109
2EQ C23 C CH2 0.000 -1.496 -7.713 -1.850
2EQ H231 H H 0.000 -1.662 -7.046 -2.699
2EQ H232 H H 0.000 -2.420 -7.805 -1.276
2EQ C22 C CH2 0.000 -1.077 -9.070 -2.350
2EQ H221 H H 0.000 -1.312 -9.237 -3.403
2EQ H222 H H 0.000 -1.472 -9.895 -1.754
2EQ O4 O O2 0.000 0.293 -8.997 -2.189
2EQ C21 C CH2 0.000 0.646 -9.271 -0.857
2EQ H212 H H 0.000 1.705 -9.516 -0.755
2EQ H211 H H 0.000 0.044 -10.076 -0.431
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
2EQ CL1 n/a C4 START
2EQ C4 CL1 C3 .
2EQ C6 C4 H6 .
2EQ H6 C6 . .
2EQ C3 C4 C2 .
2EQ O2 C3 H2 .
2EQ H2 O2 . .
2EQ C2 C3 C1 .
2EQ HA C2 . .
2EQ C1 C2 C5 .
2EQ O1 C1 H1 .
2EQ H1 O1 . .
2EQ C5 C1 C7 .
2EQ C7 C5 C9 .
2EQ O5 C7 N2 .
2EQ N2 O5 C8 .
2EQ C8 N2 C10 .
2EQ C10 C8 O3 .
2EQ N3 C10 C11 .
2EQ H3 N3 . .
2EQ C11 N3 C12 .
2EQ H111 C11 . .
2EQ H112 C11 . .
2EQ C12 C11 H121 .
2EQ H123 C12 . .
2EQ H122 C12 . .
2EQ H121 C12 . .
2EQ O3 C10 . .
2EQ C9 C7 C13 .
2EQ C13 C9 C14 .
2EQ C18 C13 C17 .
2EQ H18 C18 . .
2EQ C17 C18 H17 .
2EQ H17 C17 . .
2EQ C14 C13 C15 .
2EQ H14 C14 . .
2EQ C15 C14 C16 .
2EQ H15 C15 . .
2EQ C16 C15 C19 .
2EQ C19 C16 N4 .
2EQ H191 C19 . .
2EQ H192 C19 . .
2EQ N4 C19 C23 .
2EQ C20 N4 H201 .
2EQ H202 C20 . .
2EQ H201 C20 . .
2EQ C23 N4 C22 .
2EQ H231 C23 . .
2EQ H232 C23 . .
2EQ C22 C23 O4 .
2EQ H221 C22 . .
2EQ H222 C22 . .
2EQ O4 C22 C21 .
2EQ C21 O4 H211 .
2EQ H212 C21 . .
2EQ H211 C21 . END
2EQ C20 C21 . ADD
2EQ C16 C17 . ADD
2EQ C9 C8 . ADD
2EQ C5 C6 . 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
2EQ C20 C21 single 1.524 0.020
2EQ C20 N4 single 1.455 0.020
2EQ C21 O4 single 1.426 0.020
2EQ O4 C22 single 1.426 0.020
2EQ C22 C23 single 1.524 0.020
2EQ C23 N4 single 1.455 0.020
2EQ N4 C19 single 1.455 0.020
2EQ C19 C16 single 1.511 0.020
2EQ C16 C17 single 1.390 0.020
2EQ C16 C15 double 1.390 0.020
2EQ C17 C18 double 1.390 0.020
2EQ C18 C13 single 1.390 0.020
2EQ C15 C14 single 1.390 0.020
2EQ C14 C13 double 1.390 0.020
2EQ C13 C9 single 1.490 0.020
2EQ C9 C8 single 1.490 0.020
2EQ C9 C7 double 1.490 0.020
2EQ C10 C8 single 1.490 0.020
2EQ C8 N2 double 1.350 0.020
2EQ O3 C10 double 1.220 0.020
2EQ N3 C10 single 1.330 0.020
2EQ C11 N3 single 1.450 0.020
2EQ C12 C11 single 1.513 0.020
2EQ N2 O5 single 1.337 0.020
2EQ O5 C7 single 1.370 0.020
2EQ C7 C5 single 1.490 0.020
2EQ C5 C6 single 1.390 0.020
2EQ C5 C1 double 1.487 0.020
2EQ C6 C4 double 1.390 0.020
2EQ C4 CL1 single 1.795 0.020
2EQ C3 C4 single 1.487 0.020
2EQ O2 C3 single 1.362 0.020
2EQ C2 C3 double 1.390 0.020
2EQ C1 C2 single 1.390 0.020
2EQ O1 C1 single 1.362 0.020
2EQ H201 C20 single 1.092 0.020
2EQ H202 C20 single 1.092 0.020
2EQ H211 C21 single 1.092 0.020
2EQ H212 C21 single 1.092 0.020
2EQ H221 C22 single 1.092 0.020
2EQ H222 C22 single 1.092 0.020
2EQ H231 C23 single 1.092 0.020
2EQ H232 C23 single 1.092 0.020
2EQ H191 C19 single 1.092 0.020
2EQ H192 C19 single 1.092 0.020
2EQ H17 C17 single 1.083 0.020
2EQ H15 C15 single 1.083 0.020
2EQ H18 C18 single 1.083 0.020
2EQ H14 C14 single 1.083 0.020
2EQ H3 N3 single 1.010 0.020
2EQ H111 C11 single 1.092 0.020
2EQ H112 C11 single 1.092 0.020
2EQ H121 C12 single 1.059 0.020
2EQ H122 C12 single 1.059 0.020
2EQ H123 C12 single 1.059 0.020
2EQ H6 C6 single 1.083 0.020
2EQ H2 O2 single 0.967 0.020
2EQ HA C2 single 1.083 0.020
2EQ H1 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
2EQ CL1 C4 C6 120.000 3.000
2EQ CL1 C4 C3 120.000 3.000
2EQ C6 C4 C3 120.000 3.000
2EQ C4 C6 H6 120.000 3.000
2EQ C4 C6 C5 120.000 3.000
2EQ H6 C6 C5 120.000 3.000
2EQ C4 C3 O2 120.000 3.000
2EQ C4 C3 C2 120.000 3.000
2EQ O2 C3 C2 120.000 3.000
2EQ C3 O2 H2 109.470 3.000
2EQ C3 C2 HA 120.000 3.000
2EQ C3 C2 C1 120.000 3.000
2EQ HA C2 C1 120.000 3.000
2EQ C2 C1 O1 120.000 3.000
2EQ C2 C1 C5 120.000 3.000
2EQ O1 C1 C5 120.000 3.000
2EQ C1 O1 H1 109.470 3.000
2EQ C1 C5 C7 120.000 3.000
2EQ C1 C5 C6 120.000 3.000
2EQ C7 C5 C6 120.000 3.000
2EQ C5 C7 O5 126.000 3.000
2EQ C5 C7 C9 126.000 3.000
2EQ O5 C7 C9 108.000 3.000
2EQ C7 O5 N2 120.000 3.000
2EQ O5 N2 C8 108.000 3.000
2EQ N2 C8 C10 126.000 3.000
2EQ N2 C8 C9 108.000 3.000
2EQ C10 C8 C9 117.000 3.000
2EQ C8 C10 N3 120.000 3.000
2EQ C8 C10 O3 120.500 3.000
2EQ N3 C10 O3 123.000 3.000
2EQ C10 N3 H3 120.000 3.000
2EQ C10 N3 C11 121.500 3.000
2EQ H3 N3 C11 118.500 3.000
2EQ N3 C11 H111 109.470 3.000
2EQ N3 C11 H112 109.470 3.000
2EQ N3 C11 C12 112.000 3.000
2EQ H111 C11 H112 107.900 3.000
2EQ H111 C11 C12 109.470 3.000
2EQ H112 C11 C12 109.470 3.000
2EQ C11 C12 H123 109.470 3.000
2EQ C11 C12 H122 109.470 3.000
2EQ C11 C12 H121 109.470 3.000
2EQ H123 C12 H122 109.470 3.000
2EQ H123 C12 H121 109.470 3.000
2EQ H122 C12 H121 109.470 3.000
2EQ C7 C9 C13 126.000 3.000
2EQ C7 C9 C8 108.000 3.000
2EQ C13 C9 C8 126.000 3.000
2EQ C9 C13 C18 120.000 3.000
2EQ C9 C13 C14 120.000 3.000
2EQ C18 C13 C14 120.000 3.000
2EQ C13 C18 H18 120.000 3.000
2EQ C13 C18 C17 120.000 3.000
2EQ H18 C18 C17 120.000 3.000
2EQ C18 C17 H17 120.000 3.000
2EQ C18 C17 C16 120.000 3.000
2EQ H17 C17 C16 120.000 3.000
2EQ C13 C14 H14 120.000 3.000
2EQ C13 C14 C15 120.000 3.000
2EQ H14 C14 C15 120.000 3.000
2EQ C14 C15 H15 120.000 3.000
2EQ C14 C15 C16 120.000 3.000
2EQ H15 C15 C16 120.000 3.000
2EQ C15 C16 C19 120.000 3.000
2EQ C15 C16 C17 120.000 3.000
2EQ C19 C16 C17 120.000 3.000
2EQ C16 C19 H191 109.470 3.000
2EQ C16 C19 H192 109.470 3.000
2EQ C16 C19 N4 109.470 3.000
2EQ H191 C19 H192 107.900 3.000
2EQ H191 C19 N4 109.470 3.000
2EQ H192 C19 N4 109.470 3.000
2EQ C19 N4 C20 120.000 3.000
2EQ C19 N4 C23 120.000 3.000
2EQ C20 N4 C23 120.000 3.000
2EQ N4 C20 H202 109.470 3.000
2EQ N4 C20 H201 109.470 3.000
2EQ N4 C20 C21 105.000 3.000
2EQ H202 C20 H201 107.900 3.000
2EQ H202 C20 C21 109.470 3.000
2EQ H201 C20 C21 109.470 3.000
2EQ N4 C23 H231 109.470 3.000
2EQ N4 C23 H232 109.470 3.000
2EQ N4 C23 C22 105.000 3.000
2EQ H231 C23 H232 107.900 3.000
2EQ H231 C23 C22 109.470 3.000
2EQ H232 C23 C22 109.470 3.000
2EQ C23 C22 H221 109.470 3.000
2EQ C23 C22 H222 109.470 3.000
2EQ C23 C22 O4 109.470 3.000
2EQ H221 C22 H222 107.900 3.000
2EQ H221 C22 O4 109.470 3.000
2EQ H222 C22 O4 109.470 3.000
2EQ C22 O4 C21 111.800 3.000
2EQ O4 C21 H212 109.470 3.000
2EQ O4 C21 H211 109.470 3.000
2EQ O4 C21 C20 109.470 3.000
2EQ H212 C21 H211 107.900 3.000
2EQ H212 C21 C20 109.470 3.000
2EQ H211 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
2EQ CONST_1 CL1 C4 C6 C5 180.000 0.000 0
2EQ CONST_2 CL1 C4 C3 C2 180.000 0.000 0
2EQ var_1 C4 C3 O2 H2 -89.939 20.000 1
2EQ CONST_3 C4 C3 C2 C1 0.000 0.000 0
2EQ CONST_4 C3 C2 C1 C5 0.000 0.000 0
2EQ var_2 C2 C1 O1 H1 -148.207 20.000 1
2EQ CONST_5 C2 C1 C5 C7 180.000 0.000 0
2EQ CONST_6 C1 C5 C6 C4 0.000 0.000 0
2EQ var_3 C1 C5 C7 C9 135.228 20.000 1
2EQ CONST_7 C5 C7 O5 N2 180.000 0.000 0
2EQ CONST_8 C7 O5 N2 C8 0.000 0.000 0
2EQ CONST_9 O5 N2 C8 C10 180.000 0.000 0
2EQ var_4 N2 C8 C10 O3 167.599 20.000 1
2EQ CONST_10 C8 C10 N3 C11 180.000 0.000 0
2EQ var_5 C10 N3 C11 C12 75.889 20.000 3
2EQ var_6 N3 C11 C12 H121 -54.326 20.000 3
2EQ CONST_11 C5 C7 C9 C13 0.000 0.000 0
2EQ CONST_12 C7 C9 C8 N2 0.000 0.000 0
2EQ var_7 C7 C9 C13 C14 -76.793 20.000 1
2EQ CONST_13 C9 C13 C18 C17 180.000 0.000 0
2EQ CONST_14 C13 C18 C17 C16 0.000 0.000 0
2EQ CONST_15 C9 C13 C14 C15 180.000 0.000 0
2EQ CONST_16 C13 C14 C15 C16 0.000 0.000 0
2EQ CONST_17 C14 C15 C16 C19 180.000 0.000 0
2EQ CONST_18 C15 C16 C17 C18 0.000 0.000 0
2EQ var_8 C15 C16 C19 N4 -74.575 20.000 2
2EQ var_9 C16 C19 N4 C23 125.049 20.000 1
2EQ var_10 C19 N4 C20 C21 -150.000 20.000 1
2EQ var_11 N4 C20 C21 O4 0.000 20.000 3
2EQ var_12 C19 N4 C23 C22 150.000 20.000 1
2EQ var_13 N4 C23 C22 O4 -30.000 20.000 3
2EQ var_14 C23 C22 O4 C21 90.000 20.000 1
2EQ var_15 C22 O4 C21 C20 -90.000 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
2EQ plan-1 N4 0.020
2EQ plan-1 C20 0.020
2EQ plan-1 C23 0.020
2EQ plan-1 C19 0.020
2EQ plan-2 C16 0.020
2EQ plan-2 C19 0.020
2EQ plan-2 C17 0.020
2EQ plan-2 C15 0.020
2EQ plan-2 C18 0.020
2EQ plan-2 C14 0.020
2EQ plan-2 C13 0.020
2EQ plan-2 H17 0.020
2EQ plan-2 H18 0.020
2EQ plan-2 H15 0.020
2EQ plan-2 H14 0.020
2EQ plan-2 C9 0.020
2EQ plan-3 C9 0.020
2EQ plan-3 C13 0.020
2EQ plan-3 C8 0.020
2EQ plan-3 C7 0.020
2EQ plan-3 N2 0.020
2EQ plan-3 O5 0.020
2EQ plan-3 C10 0.020
2EQ plan-3 C5 0.020
2EQ plan-4 C10 0.020
2EQ plan-4 C8 0.020
2EQ plan-4 O3 0.020
2EQ plan-4 N3 0.020
2EQ plan-4 H3 0.020
2EQ plan-5 N3 0.020
2EQ plan-5 C10 0.020
2EQ plan-5 C11 0.020
2EQ plan-5 H3 0.020
2EQ plan-6 C5 0.020
2EQ plan-6 C7 0.020
2EQ plan-6 C6 0.020
2EQ plan-6 C1 0.020
2EQ plan-6 C4 0.020
2EQ plan-6 C3 0.020
2EQ plan-6 C2 0.020
2EQ plan-6 H6 0.020
2EQ plan-6 CL1 0.020
2EQ plan-6 O2 0.020
2EQ plan-6 HA 0.020
2EQ plan-6 O1 0.020
# ------------------------------------------------------
|
