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
|
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
740 740 'N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL' non-polymer 59 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_740
#
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
740 O3 O OS 0.000 0.000 0.000 0.000
740 S1 S ST 0.000 -0.027 -0.026 1.420
740 O2 O OS 0.000 -0.904 -0.884 2.136
740 C12 C CH2 0.000 1.671 -0.080 2.114
740 H121 H H 0.000 2.400 -0.548 1.449
740 H122 H H 0.000 1.726 -0.548 3.099
740 C9 C CH2 0.000 1.982 1.439 2.241
740 H91 H H 0.000 2.293 1.874 1.289
740 H92 H H 0.000 2.746 1.638 2.997
740 C22 C CH2 0.000 0.645 2.065 2.683
740 H222 H H 0.000 0.695 3.148 2.548
740 H221 H H 0.000 0.474 1.838 3.737
740 N19 N N 0.000 -0.458 1.520 1.877
740 C16 C CR6 0.000 -1.653 2.176 1.558
740 C15 C CR16 0.000 -1.696 3.570 1.537
740 H15 H H 0.000 -0.802 4.137 1.769
740 C14 C CR16 0.000 -2.852 4.229 1.228
740 H14 H H 0.000 -2.871 5.311 1.216
740 C17 C CR16 0.000 -2.784 1.439 1.263
740 H17 H H 0.000 -2.748 0.357 1.275
740 C18 C CR56 0.000 -3.975 2.102 0.951
740 C13 C CR56 0.000 -4.006 3.509 0.927
740 N12 N NR15 0.000 -5.286 3.872 0.587
740 H12 H H 0.000 -5.630 4.849 0.490
740 N11 N NRD5 0.000 -6.053 2.719 0.392
740 C10 C CR5 0.000 -5.321 1.655 0.593
740 N9 N NH1 0.000 -5.750 0.327 0.489
740 HN9 H H 0.000 -5.103 -0.428 0.665
740 C8 C C 0.000 -7.027 0.055 0.154
740 O24 O O 0.000 -7.804 0.961 -0.058
740 C7 C CH2 0.000 -7.488 -1.376 0.043
740 H71 H H 0.000 -7.354 -1.877 1.003
740 H72 H H 0.000 -6.899 -1.889 -0.720
740 C4 C CR6 0.000 -8.946 -1.405 -0.341
740 C3 C CR16 0.000 -9.305 -1.427 -1.677
740 H3 H H 0.000 -8.541 -1.423 -2.444
740 C2 C CR16 0.000 -10.641 -1.454 -2.032
740 H2 H H 0.000 -10.923 -1.471 -3.077
740 C5 C CR16 0.000 -9.918 -1.411 0.642
740 H5 H H 0.000 -9.632 -1.394 1.686
740 C6 C CR16 0.000 -11.254 -1.438 0.292
740 H6 H H 0.000 -12.015 -1.442 1.062
740 C1 C CR6 0.000 -11.620 -1.460 -1.048
740 N1 N NT 0.000 -12.971 -1.482 -1.403
740 C19 C CH2 0.000 -13.661 -2.616 -0.778
740 H191 H H 0.000 -13.498 -2.590 0.302
740 H192 H H 0.000 -13.265 -3.550 -1.182
740 C20 C CH2 0.000 -15.161 -2.527 -1.071
740 H201 H H 0.000 -15.560 -1.600 -0.653
740 H202 H H 0.000 -15.673 -3.379 -0.618
740 C21 C CH2 0.000 -15.382 -2.542 -2.586
740 H211 H H 0.000 -16.447 -2.435 -2.801
740 H212 H H 0.000 -15.021 -3.487 -2.998
740 C23 C CH2 0.000 -14.613 -1.380 -3.218
740 H231 H H 0.000 -15.002 -0.433 -2.837
740 H232 H H 0.000 -14.732 -1.410 -4.303
740 C11 C CH2 0.000 -13.129 -1.503 -2.863
740 H112 H H 0.000 -12.580 -0.667 -3.302
740 H111 H H 0.000 -12.738 -2.442 -3.259
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
740 O3 n/a S1 START
740 S1 O3 N19 .
740 O2 S1 . .
740 C12 S1 C9 .
740 H121 C12 . .
740 H122 C12 . .
740 C9 C12 C22 .
740 H91 C9 . .
740 H92 C9 . .
740 C22 C9 H221 .
740 H222 C22 . .
740 H221 C22 . .
740 N19 S1 C16 .
740 C16 N19 C17 .
740 C15 C16 C14 .
740 H15 C15 . .
740 C14 C15 H14 .
740 H14 C14 . .
740 C17 C16 C18 .
740 H17 C17 . .
740 C18 C17 C10 .
740 C13 C18 N12 .
740 N12 C13 N11 .
740 H12 N12 . .
740 N11 N12 . .
740 C10 C18 N9 .
740 N9 C10 C8 .
740 HN9 N9 . .
740 C8 N9 C7 .
740 O24 C8 . .
740 C7 C8 C4 .
740 H71 C7 . .
740 H72 C7 . .
740 C4 C7 C5 .
740 C3 C4 C2 .
740 H3 C3 . .
740 C2 C3 H2 .
740 H2 C2 . .
740 C5 C4 C6 .
740 H5 C5 . .
740 C6 C5 C1 .
740 H6 C6 . .
740 C1 C6 N1 .
740 N1 C1 C19 .
740 C19 N1 C20 .
740 H191 C19 . .
740 H192 C19 . .
740 C20 C19 C21 .
740 H201 C20 . .
740 H202 C20 . .
740 C21 C20 C23 .
740 H211 C21 . .
740 H212 C21 . .
740 C23 C21 C11 .
740 H231 C23 . .
740 H232 C23 . .
740 C11 C23 H111 .
740 H112 C11 . .
740 H111 C11 . END
740 C1 C2 . ADD
740 C10 N11 . ADD
740 C13 C14 . ADD
740 N19 C22 . ADD
740 C11 N1 . 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
740 C1 C6 double 1.390 0.020
740 C1 C2 single 1.390 0.020
740 N1 C1 single 1.405 0.020
740 C2 C3 double 1.390 0.020
740 H2 C2 single 1.083 0.020
740 C3 C4 single 1.390 0.020
740 H3 C3 single 1.083 0.020
740 C4 C7 single 1.511 0.020
740 C5 C4 double 1.390 0.020
740 C6 C5 single 1.390 0.020
740 H5 C5 single 1.083 0.020
740 H6 C6 single 1.083 0.020
740 C7 C8 single 1.510 0.020
740 H71 C7 single 1.092 0.020
740 H72 C7 single 1.092 0.020
740 O24 C8 double 1.220 0.020
740 C8 N9 single 1.330 0.020
740 N9 C10 single 1.350 0.020
740 HN9 N9 single 1.010 0.020
740 C10 N11 double 1.350 0.020
740 C10 C18 single 1.490 0.020
740 N11 N12 single 1.402 0.020
740 N12 C13 single 1.340 0.020
740 H12 N12 single 1.040 0.020
740 C13 C14 single 1.390 0.020
740 C13 C18 double 1.490 0.020
740 C14 C15 double 1.390 0.020
740 H14 C14 single 1.083 0.020
740 C15 C16 single 1.390 0.020
740 H15 C15 single 1.083 0.020
740 C17 C16 double 1.390 0.020
740 C16 N19 single 1.400 0.020
740 C18 C17 single 1.390 0.020
740 H17 C17 single 1.083 0.020
740 N19 C22 single 1.455 0.020
740 N19 S1 single 1.520 0.020
740 C22 C9 single 1.524 0.020
740 H221 C22 single 1.092 0.020
740 H222 C22 single 1.092 0.020
740 C9 C12 single 1.524 0.020
740 H91 C9 single 1.092 0.020
740 H92 C9 single 1.092 0.020
740 C12 S1 single 1.662 0.020
740 O2 S1 double 1.436 0.020
740 S1 O3 double 1.436 0.020
740 H121 C12 single 1.092 0.020
740 H122 C12 single 1.092 0.020
740 C11 C23 single 1.524 0.020
740 C11 N1 single 1.469 0.020
740 H111 C11 single 1.092 0.020
740 H112 C11 single 1.092 0.020
740 C19 N1 single 1.469 0.020
740 C20 C19 single 1.524 0.020
740 H191 C19 single 1.092 0.020
740 H192 C19 single 1.092 0.020
740 C21 C20 single 1.524 0.020
740 H201 C20 single 1.092 0.020
740 H202 C20 single 1.092 0.020
740 C23 C21 single 1.524 0.020
740 H211 C21 single 1.092 0.020
740 H212 C21 single 1.092 0.020
740 H231 C23 single 1.092 0.020
740 H232 C23 single 1.092 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
740 O3 S1 O2 109.500 3.000
740 O3 S1 C12 109.500 3.000
740 O3 S1 N19 109.500 3.000
740 O2 S1 C12 109.500 3.000
740 O2 S1 N19 109.500 3.000
740 C12 S1 N19 109.500 3.000
740 S1 C12 H121 109.500 3.000
740 S1 C12 H122 109.500 3.000
740 S1 C12 C9 109.500 3.000
740 H121 C12 H122 107.900 3.000
740 H121 C12 C9 109.470 3.000
740 H122 C12 C9 109.470 3.000
740 C12 C9 H91 109.470 3.000
740 C12 C9 H92 109.470 3.000
740 C12 C9 C22 111.000 3.000
740 H91 C9 H92 107.900 3.000
740 H91 C9 C22 109.470 3.000
740 H92 C9 C22 109.470 3.000
740 C9 C22 H222 109.470 3.000
740 C9 C22 H221 109.470 3.000
740 C9 C22 N19 105.000 3.000
740 H222 C22 H221 107.900 3.000
740 H222 C22 N19 109.470 3.000
740 H221 C22 N19 109.470 3.000
740 S1 N19 C16 120.000 3.000
740 S1 N19 C22 120.000 3.000
740 C16 N19 C22 120.000 3.000
740 N19 C16 C15 120.000 3.000
740 N19 C16 C17 120.000 3.000
740 C15 C16 C17 120.000 3.000
740 C16 C15 H15 120.000 3.000
740 C16 C15 C14 120.000 3.000
740 H15 C15 C14 120.000 3.000
740 C15 C14 H14 120.000 3.000
740 C15 C14 C13 120.000 3.000
740 H14 C14 C13 120.000 3.000
740 C16 C17 H17 120.000 3.000
740 C16 C17 C18 120.000 3.000
740 H17 C17 C18 120.000 3.000
740 C17 C18 C13 120.000 3.000
740 C17 C18 C10 126.000 3.000
740 C13 C18 C10 108.000 3.000
740 C18 C13 N12 108.000 3.000
740 C18 C13 C14 120.000 3.000
740 N12 C13 C14 132.000 3.000
740 C13 N12 H12 126.000 3.000
740 C13 N12 N11 108.000 3.000
740 H12 N12 N11 108.000 3.000
740 N12 N11 C10 108.000 3.000
740 C18 C10 N9 108.000 3.000
740 C18 C10 N11 108.000 3.000
740 N9 C10 N11 108.000 3.000
740 C10 N9 HN9 120.000 3.000
740 C10 N9 C8 120.000 3.000
740 HN9 N9 C8 120.000 3.000
740 N9 C8 O24 123.000 3.000
740 N9 C8 C7 116.500 3.000
740 O24 C8 C7 120.500 3.000
740 C8 C7 H71 109.470 3.000
740 C8 C7 H72 109.470 3.000
740 C8 C7 C4 109.470 3.000
740 H71 C7 H72 107.900 3.000
740 H71 C7 C4 109.470 3.000
740 H72 C7 C4 109.470 3.000
740 C7 C4 C3 120.000 3.000
740 C7 C4 C5 120.000 3.000
740 C3 C4 C5 120.000 3.000
740 C4 C3 H3 120.000 3.000
740 C4 C3 C2 120.000 3.000
740 H3 C3 C2 120.000 3.000
740 C3 C2 H2 120.000 3.000
740 C3 C2 C1 120.000 3.000
740 H2 C2 C1 120.000 3.000
740 C4 C5 H5 120.000 3.000
740 C4 C5 C6 120.000 3.000
740 H5 C5 C6 120.000 3.000
740 C5 C6 H6 120.000 3.000
740 C5 C6 C1 120.000 3.000
740 H6 C6 C1 120.000 3.000
740 C6 C1 N1 120.000 3.000
740 C6 C1 C2 120.000 3.000
740 N1 C1 C2 120.000 3.000
740 C1 N1 C19 109.500 3.000
740 C1 N1 C11 109.500 3.000
740 C19 N1 C11 109.470 3.000
740 N1 C19 H191 109.470 3.000
740 N1 C19 H192 109.470 3.000
740 N1 C19 C20 109.470 3.000
740 H191 C19 H192 107.900 3.000
740 H191 C19 C20 109.470 3.000
740 H192 C19 C20 109.470 3.000
740 C19 C20 H201 109.470 3.000
740 C19 C20 H202 109.470 3.000
740 C19 C20 C21 111.000 3.000
740 H201 C20 H202 107.900 3.000
740 H201 C20 C21 109.470 3.000
740 H202 C20 C21 109.470 3.000
740 C20 C21 H211 109.470 3.000
740 C20 C21 H212 109.470 3.000
740 C20 C21 C23 111.000 3.000
740 H211 C21 H212 107.900 3.000
740 H211 C21 C23 109.470 3.000
740 H212 C21 C23 109.470 3.000
740 C21 C23 H231 109.470 3.000
740 C21 C23 H232 109.470 3.000
740 C21 C23 C11 111.000 3.000
740 H231 C23 H232 107.900 3.000
740 H231 C23 C11 109.470 3.000
740 H232 C23 C11 109.470 3.000
740 C23 C11 H112 109.470 3.000
740 C23 C11 H111 109.470 3.000
740 C23 C11 N1 109.470 3.000
740 H112 C11 H111 107.900 3.000
740 H112 C11 N1 109.470 3.000
740 H111 C11 N1 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
740 var_1 O3 S1 C12 C9 90.000 20.000 1
740 var_2 S1 C12 C9 C22 30.000 20.000 3
740 var_3 C12 C9 C22 N19 -60.000 20.000 3
740 var_4 O3 S1 N19 C16 60.000 20.000 1
740 var_5 S1 N19 C22 C9 30.000 20.000 1
740 var_6 S1 N19 C16 C17 24.596 20.000 1
740 CONST_1 N19 C16 C15 C14 180.000 0.000 0
740 CONST_2 C16 C15 C14 C13 0.000 0.000 0
740 CONST_3 N19 C16 C17 C18 180.000 0.000 0
740 CONST_4 C16 C17 C18 C10 180.000 0.000 0
740 CONST_5 C17 C18 C13 N12 180.000 0.000 0
740 CONST_6 C18 C13 C14 C15 0.000 0.000 0
740 CONST_7 C18 C13 N12 N11 0.000 0.000 0
740 CONST_8 C13 N12 N11 C10 0.000 0.000 0
740 CONST_9 C17 C18 C10 N9 0.000 0.000 0
740 CONST_10 C18 C10 N11 N12 0.000 0.000 0
740 var_7 C18 C10 N9 C8 179.712 20.000 1
740 CONST_11 C10 N9 C8 C7 180.000 0.000 0
740 var_8 N9 C8 C7 C4 -179.989 20.000 3
740 var_9 C8 C7 C4 C5 -90.039 20.000 2
740 CONST_12 C7 C4 C3 C2 180.000 0.000 0
740 CONST_13 C4 C3 C2 C1 0.000 0.000 0
740 CONST_14 C7 C4 C5 C6 180.000 0.000 0
740 CONST_15 C4 C5 C6 C1 0.000 0.000 0
740 CONST_16 C5 C6 C1 N1 180.000 0.000 0
740 CONST_17 C6 C1 C2 C3 0.000 0.000 0
740 var_10 C6 C1 N1 C19 -55.796 20.000 1
740 var_11 C1 N1 C19 C20 180.000 20.000 1
740 var_12 N1 C19 C20 C21 60.000 20.000 3
740 var_13 C19 C20 C21 C23 -60.000 20.000 3
740 var_14 C20 C21 C23 C11 60.000 20.000 3
740 var_15 C21 C23 C11 N1 -60.000 20.000 3
740 var_16 C23 C11 N1 C1 180.000 20.000 1
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
740 chir_01 S1 N19 C12 O2 negativ
740 chir_02 N1 C1 C11 C19 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
740 plan-1 C1 0.020
740 plan-1 C2 0.020
740 plan-1 C6 0.020
740 plan-1 N1 0.020
740 plan-1 C3 0.020
740 plan-1 C4 0.020
740 plan-1 C5 0.020
740 plan-1 H2 0.020
740 plan-1 H3 0.020
740 plan-1 C7 0.020
740 plan-1 H5 0.020
740 plan-1 H6 0.020
740 plan-2 C8 0.020
740 plan-2 C7 0.020
740 plan-2 N9 0.020
740 plan-2 O24 0.020
740 plan-2 HN9 0.020
740 plan-3 N9 0.020
740 plan-3 C8 0.020
740 plan-3 C10 0.020
740 plan-3 HN9 0.020
740 plan-4 C10 0.020
740 plan-4 N9 0.020
740 plan-4 N11 0.020
740 plan-4 C18 0.020
740 plan-4 N12 0.020
740 plan-4 C13 0.020
740 plan-4 H12 0.020
740 plan-4 C14 0.020
740 plan-4 C15 0.020
740 plan-4 C16 0.020
740 plan-4 C17 0.020
740 plan-4 H14 0.020
740 plan-4 H15 0.020
740 plan-4 N19 0.020
740 plan-4 H17 0.020
740 plan-4 HN9 0.020
740 plan-5 N19 0.020
740 plan-5 C16 0.020
740 plan-5 C22 0.020
740 plan-5 S1 0.020
# ------------------------------------------------------
|
