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
|
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
2IN 2IN 'N-(BENZYLSULFONYL)SERYL-N~1~-{4-[AMI' non-polymer 56 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2IN
#
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
2IN O1 O OS 0.000 0.000 0.000 0.000
2IN S1 S ST 0.000 -0.009 -0.262 -1.396
2IN O2 O OS 0.000 0.651 0.583 -2.328
2IN C1 C CH2 0.000 0.298 -2.014 -1.749
2IN H11 H H 0.000 0.102 -2.212 -2.805
2IN H12A H H 0.000 -0.364 -2.629 -1.136
2IN C4 C CR6 0.000 1.732 -2.346 -1.431
2IN C19 C CR16 0.000 2.076 -2.780 -0.165
2IN H19 H H 0.000 1.315 -2.880 0.599
2IN C20 C CR16 0.000 3.394 -3.085 0.127
2IN H20 H H 0.000 3.664 -3.424 1.120
2IN C21 C CR16 0.000 4.365 -2.957 -0.847
2IN H21 H H 0.000 5.396 -3.196 -0.619
2IN C2 C CR16 0.000 4.020 -2.525 -2.114
2IN H2 H H 0.000 4.782 -2.421 -2.877
2IN C3 C CR16 0.000 2.703 -2.225 -2.407
2IN H3 H H 0.000 2.432 -1.894 -3.402
2IN N1 N NH1 0.000 -1.606 -0.071 -1.794
2IN HN1 H H 0.000 -1.871 0.586 -2.514
2IN C5 C CH1 0.000 -2.631 -0.855 -1.105
2IN H5 H H 0.000 -2.154 -1.510 -0.363
2IN C6 C CH2 0.000 -3.392 -1.708 -2.122
2IN H61 H H 0.000 -4.156 -2.293 -1.607
2IN H62 H H 0.000 -2.695 -2.382 -2.625
2IN O3 O OH1 0.000 -4.012 -0.856 -3.087
2IN HO3 H H 0.000 -4.493 -1.395 -3.730
2IN C7 C C 0.000 -3.593 0.074 -0.410
2IN O4 O O 0.000 -3.436 1.274 -0.484
2IN N2 N NH1 0.000 -4.627 -0.428 0.294
2IN HN2 H H 0.000 -4.758 -1.427 0.355
2IN C8 C CH2 0.000 -5.560 0.476 0.969
2IN H81 H H 0.000 -6.034 1.127 0.231
2IN H82 H H 0.000 -5.016 1.084 1.694
2IN C10 C C 0.000 -6.616 -0.332 1.679
2IN O5 O O 0.000 -6.591 -1.543 1.625
2IN N3 N NH1 0.000 -7.589 0.293 2.372
2IN HN3 H H 0.000 -7.610 1.301 2.417
2IN C11 C CH2 0.000 -8.616 -0.493 3.061
2IN H111 H H 0.000 -8.141 -1.145 3.798
2IN H112 H H 0.000 -9.157 -1.101 2.333
2IN C17 C CR6 0.000 -9.577 0.437 3.756
2IN C12 C CR16 0.000 -10.700 0.891 3.089
2IN H12 H H 0.000 -10.886 0.577 2.070
2IN C13 C CR16 0.000 -11.584 1.743 3.721
2IN H13 H H 0.000 -12.463 2.098 3.197
2IN C16 C CR16 0.000 -9.332 0.834 5.059
2IN H16 H H 0.000 -8.452 0.473 5.578
2IN C15 C CR16 0.000 -10.206 1.688 5.698
2IN H15 H H 0.000 -10.009 2.004 6.715
2IN C14 C CR6 0.000 -11.343 2.144 5.033
2IN C18 C C 0.000 -12.288 3.058 5.716
2IN N5 N N 0.000 -13.346 3.486 5.091
2IN HN5 H H 0.000 -13.525 3.217 4.186
2IN N4 N NH2 0.000 -12.047 3.454 7.013
2IN HN42 H H 0.000 -11.223 3.126 7.515
2IN HN41 H H 0.000 -12.688 4.082 7.496
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
2IN O1 n/a S1 START
2IN S1 O1 N1 .
2IN O2 S1 . .
2IN C1 S1 C4 .
2IN H11 C1 . .
2IN H12A C1 . .
2IN C4 C1 C19 .
2IN C19 C4 C20 .
2IN H19 C19 . .
2IN C20 C19 C21 .
2IN H20 C20 . .
2IN C21 C20 C2 .
2IN H21 C21 . .
2IN C2 C21 C3 .
2IN H2 C2 . .
2IN C3 C2 H3 .
2IN H3 C3 . .
2IN N1 S1 C5 .
2IN HN1 N1 . .
2IN C5 N1 C7 .
2IN H5 C5 . .
2IN C6 C5 O3 .
2IN H61 C6 . .
2IN H62 C6 . .
2IN O3 C6 HO3 .
2IN HO3 O3 . .
2IN C7 C5 N2 .
2IN O4 C7 . .
2IN N2 C7 C8 .
2IN HN2 N2 . .
2IN C8 N2 C10 .
2IN H81 C8 . .
2IN H82 C8 . .
2IN C10 C8 N3 .
2IN O5 C10 . .
2IN N3 C10 C11 .
2IN HN3 N3 . .
2IN C11 N3 C17 .
2IN H111 C11 . .
2IN H112 C11 . .
2IN C17 C11 C16 .
2IN C12 C17 C13 .
2IN H12 C12 . .
2IN C13 C12 H13 .
2IN H13 C13 . .
2IN C16 C17 C15 .
2IN H16 C16 . .
2IN C15 C16 C14 .
2IN H15 C15 . .
2IN C14 C15 C18 .
2IN C18 C14 N4 .
2IN N5 C18 HN5 .
2IN HN5 N5 . .
2IN N4 C18 HN41 .
2IN HN42 N4 . .
2IN HN41 N4 . END
2IN C14 C13 . ADD
2IN C4 C3 . 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
2IN N4 C18 single 1.332 0.020
2IN HN41 N4 single 1.010 0.020
2IN HN42 N4 single 1.010 0.020
2IN N5 C18 double 1.260 0.020
2IN HN5 N5 single 0.954 0.020
2IN C18 C14 single 1.500 0.020
2IN C14 C13 double 1.390 0.020
2IN C14 C15 single 1.390 0.020
2IN C13 C12 single 1.390 0.020
2IN H13 C13 single 1.083 0.020
2IN C12 C17 double 1.390 0.020
2IN H12 C12 single 1.083 0.020
2IN C16 C17 single 1.390 0.020
2IN C17 C11 single 1.511 0.020
2IN C15 C16 double 1.390 0.020
2IN H16 C16 single 1.083 0.020
2IN H15 C15 single 1.083 0.020
2IN C11 N3 single 1.450 0.020
2IN H111 C11 single 1.092 0.020
2IN H112 C11 single 1.092 0.020
2IN N3 C10 single 1.330 0.020
2IN HN3 N3 single 1.010 0.020
2IN O5 C10 double 1.220 0.020
2IN C10 C8 single 1.510 0.020
2IN C8 N2 single 1.450 0.020
2IN H81 C8 single 1.092 0.020
2IN H82 C8 single 1.092 0.020
2IN N2 C7 single 1.330 0.020
2IN HN2 N2 single 1.010 0.020
2IN O4 C7 double 1.220 0.020
2IN C7 C5 single 1.500 0.020
2IN C6 C5 single 1.524 0.020
2IN C5 N1 single 1.450 0.020
2IN H5 C5 single 1.099 0.020
2IN O3 C6 single 1.432 0.020
2IN H61 C6 single 1.092 0.020
2IN H62 C6 single 1.092 0.020
2IN HO3 O3 single 0.967 0.020
2IN N1 S1 single 1.600 0.020
2IN HN1 N1 single 1.010 0.020
2IN O2 S1 double 1.436 0.020
2IN S1 O1 double 1.436 0.020
2IN C1 S1 single 1.662 0.020
2IN C4 C1 single 1.511 0.020
2IN H11 C1 single 1.092 0.020
2IN H12A C1 single 1.092 0.020
2IN C4 C3 double 1.390 0.020
2IN C19 C4 single 1.390 0.020
2IN C3 C2 single 1.390 0.020
2IN H3 C3 single 1.083 0.020
2IN C2 C21 double 1.390 0.020
2IN H2 C2 single 1.083 0.020
2IN C21 C20 single 1.390 0.020
2IN H21 C21 single 1.083 0.020
2IN C20 C19 double 1.390 0.020
2IN H20 C20 single 1.083 0.020
2IN H19 C19 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
2IN O1 S1 O2 109.500 3.000
2IN O1 S1 C1 109.500 3.000
2IN O1 S1 N1 109.500 3.000
2IN O2 S1 C1 109.500 3.000
2IN O2 S1 N1 109.500 3.000
2IN C1 S1 N1 109.500 3.000
2IN S1 C1 H11 109.500 3.000
2IN S1 C1 H12A 109.500 3.000
2IN S1 C1 C4 109.500 3.000
2IN H11 C1 H12A 107.900 3.000
2IN H11 C1 C4 109.470 3.000
2IN H12A C1 C4 109.470 3.000
2IN C1 C4 C19 120.000 3.000
2IN C1 C4 C3 120.000 3.000
2IN C19 C4 C3 120.000 3.000
2IN C4 C19 H19 120.000 3.000
2IN C4 C19 C20 120.000 3.000
2IN H19 C19 C20 120.000 3.000
2IN C19 C20 H20 120.000 3.000
2IN C19 C20 C21 120.000 3.000
2IN H20 C20 C21 120.000 3.000
2IN C20 C21 H21 120.000 3.000
2IN C20 C21 C2 120.000 3.000
2IN H21 C21 C2 120.000 3.000
2IN C21 C2 H2 120.000 3.000
2IN C21 C2 C3 120.000 3.000
2IN H2 C2 C3 120.000 3.000
2IN C2 C3 H3 120.000 3.000
2IN C2 C3 C4 120.000 3.000
2IN H3 C3 C4 120.000 3.000
2IN S1 N1 HN1 120.000 3.000
2IN S1 N1 C5 120.000 3.000
2IN HN1 N1 C5 118.500 3.000
2IN N1 C5 H5 108.550 3.000
2IN N1 C5 C6 110.000 3.000
2IN N1 C5 C7 111.600 3.000
2IN H5 C5 C6 108.340 3.000
2IN H5 C5 C7 108.810 3.000
2IN C6 C5 C7 109.470 3.000
2IN C5 C6 H61 109.470 3.000
2IN C5 C6 H62 109.470 3.000
2IN C5 C6 O3 109.470 3.000
2IN H61 C6 H62 107.900 3.000
2IN H61 C6 O3 109.470 3.000
2IN H62 C6 O3 109.470 3.000
2IN C6 O3 HO3 109.470 3.000
2IN C5 C7 O4 120.500 3.000
2IN C5 C7 N2 116.500 3.000
2IN O4 C7 N2 123.000 3.000
2IN C7 N2 HN2 120.000 3.000
2IN C7 N2 C8 121.500 3.000
2IN HN2 N2 C8 118.500 3.000
2IN N2 C8 H81 109.470 3.000
2IN N2 C8 H82 109.470 3.000
2IN N2 C8 C10 111.600 3.000
2IN H81 C8 H82 107.900 3.000
2IN H81 C8 C10 109.470 3.000
2IN H82 C8 C10 109.470 3.000
2IN C8 C10 O5 120.500 3.000
2IN C8 C10 N3 116.500 3.000
2IN O5 C10 N3 123.000 3.000
2IN C10 N3 HN3 120.000 3.000
2IN C10 N3 C11 121.500 3.000
2IN HN3 N3 C11 118.500 3.000
2IN N3 C11 H111 109.470 3.000
2IN N3 C11 H112 109.470 3.000
2IN N3 C11 C17 109.500 3.000
2IN H111 C11 H112 107.900 3.000
2IN H111 C11 C17 109.470 3.000
2IN H112 C11 C17 109.470 3.000
2IN C11 C17 C12 120.000 3.000
2IN C11 C17 C16 120.000 3.000
2IN C12 C17 C16 120.000 3.000
2IN C17 C12 H12 120.000 3.000
2IN C17 C12 C13 120.000 3.000
2IN H12 C12 C13 120.000 3.000
2IN C12 C13 H13 120.000 3.000
2IN C12 C13 C14 120.000 3.000
2IN H13 C13 C14 120.000 3.000
2IN C17 C16 H16 120.000 3.000
2IN C17 C16 C15 120.000 3.000
2IN H16 C16 C15 120.000 3.000
2IN C16 C15 H15 120.000 3.000
2IN C16 C15 C14 120.000 3.000
2IN H15 C15 C14 120.000 3.000
2IN C15 C14 C18 120.000 3.000
2IN C15 C14 C13 120.000 3.000
2IN C18 C14 C13 120.000 3.000
2IN C14 C18 N5 120.000 3.000
2IN C14 C18 N4 120.000 3.000
2IN N5 C18 N4 120.000 3.000
2IN C18 N5 HN5 120.000 3.000
2IN C18 N4 HN42 120.000 3.000
2IN C18 N4 HN41 120.000 3.000
2IN HN42 N4 HN41 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
2IN var_1 O1 S1 C1 C4 -70.292 20.000 1
2IN var_2 S1 C1 C4 C19 90.028 20.000 2
2IN CONST_1 C1 C4 C3 C2 180.000 0.000 0
2IN CONST_2 C1 C4 C19 C20 180.000 0.000 0
2IN CONST_3 C4 C19 C20 C21 0.000 0.000 0
2IN CONST_4 C19 C20 C21 C2 0.000 0.000 0
2IN CONST_5 C20 C21 C2 C3 0.000 0.000 0
2IN CONST_6 C21 C2 C3 C4 0.000 0.000 0
2IN var_3 O1 S1 N1 C5 -56.156 20.000 1
2IN var_4 S1 N1 C5 C7 119.993 20.000 3
2IN var_5 N1 C5 C6 O3 -60.037 20.000 3
2IN var_6 C5 C6 O3 HO3 -180.000 20.000 1
2IN var_7 N1 C5 C7 N2 -179.993 20.000 3
2IN CONST_7 C5 C7 N2 C8 180.000 0.000 0
2IN var_8 C7 N2 C8 C10 -179.983 20.000 3
2IN var_9 N2 C8 C10 N3 -179.955 20.000 3
2IN CONST_8 C8 C10 N3 C11 180.000 0.000 0
2IN var_10 C10 N3 C11 C17 179.983 20.000 3
2IN var_11 N3 C11 C17 C16 -89.930 20.000 2
2IN CONST_9 C11 C17 C12 C13 180.000 0.000 0
2IN CONST_10 C17 C12 C13 C14 0.000 0.000 0
2IN CONST_11 C11 C17 C16 C15 180.000 0.000 0
2IN CONST_12 C17 C16 C15 C14 0.000 0.000 0
2IN CONST_13 C16 C15 C14 C18 180.000 0.000 0
2IN CONST_14 C15 C14 C13 C12 0.000 0.000 0
2IN var_12 C15 C14 C18 N4 -0.285 20.000 1
2IN CONST_15 C14 C18 N5 HN5 0.000 0.000 0
2IN CONST_16 C14 C18 N4 HN41 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
2IN chir_01 C5 C7 C6 N1 negativ
2IN chir_02 S1 N1 O2 O1 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
2IN plan-1 N4 0.020
2IN plan-1 C18 0.020
2IN plan-1 HN41 0.020
2IN plan-1 HN42 0.020
2IN plan-2 N5 0.020
2IN plan-2 C18 0.020
2IN plan-2 HN5 0.020
2IN plan-2 N4 0.020
2IN plan-2 C14 0.020
2IN plan-2 HN42 0.020
2IN plan-2 HN41 0.020
2IN plan-3 C14 0.020
2IN plan-3 C18 0.020
2IN plan-3 C13 0.020
2IN plan-3 C15 0.020
2IN plan-3 C12 0.020
2IN plan-3 C17 0.020
2IN plan-3 C16 0.020
2IN plan-3 H13 0.020
2IN plan-3 H12 0.020
2IN plan-3 C11 0.020
2IN plan-3 H16 0.020
2IN plan-3 H15 0.020
2IN plan-4 N3 0.020
2IN plan-4 C11 0.020
2IN plan-4 C10 0.020
2IN plan-4 HN3 0.020
2IN plan-5 C10 0.020
2IN plan-5 N3 0.020
2IN plan-5 O5 0.020
2IN plan-5 C8 0.020
2IN plan-5 HN3 0.020
2IN plan-6 N2 0.020
2IN plan-6 C8 0.020
2IN plan-6 C7 0.020
2IN plan-6 HN2 0.020
2IN plan-7 C7 0.020
2IN plan-7 N2 0.020
2IN plan-7 O4 0.020
2IN plan-7 C5 0.020
2IN plan-7 HN2 0.020
2IN plan-8 N1 0.020
2IN plan-8 C5 0.020
2IN plan-8 S1 0.020
2IN plan-8 HN1 0.020
2IN plan-9 C4 0.020
2IN plan-9 C1 0.020
2IN plan-9 C3 0.020
2IN plan-9 C19 0.020
2IN plan-9 C2 0.020
2IN plan-9 C21 0.020
2IN plan-9 C20 0.020
2IN plan-9 H3 0.020
2IN plan-9 H2 0.020
2IN plan-9 H21 0.020
2IN plan-9 H20 0.020
2IN plan-9 H19 0.020
# ------------------------------------------------------
|
