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
|
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
281 281 '"(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(' non-polymer 57 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_281
#
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
281 O13 O OC -0.500 0.000 0.000 0.000
281 C2 C C 0.000 -1.128 -0.351 0.413
281 O14 O OC -0.500 -1.431 -1.564 0.450
281 C1 C CH1 0.000 -2.121 0.687 0.866
281 H1 H H 0.000 -2.344 1.369 0.033
281 C3 C CR6 0.000 -1.540 1.471 2.015
281 C4 C CR16 0.000 -1.180 0.823 3.180
281 H4 H H 0.000 -1.315 -0.248 3.268
281 C5 C CR16 0.000 -0.647 1.541 4.235
281 H5 H H 0.000 -0.365 1.033 5.149
281 C6 C CR16 0.000 -0.473 2.908 4.123
281 H6 H H 0.000 -0.051 3.470 4.946
281 C7 C CR6 0.000 -0.840 3.557 2.959
281 C9 C CH2 0.000 -0.657 5.049 2.838
281 H91 H H 0.000 -0.474 5.309 1.793
281 H92 H H 0.000 0.195 5.361 3.445
281 N10 N NH2 0.000 -1.871 5.730 3.307
281 H102 H H 0.000 -2.360 6.378 2.702
281 H101 H H 0.000 -2.227 5.555 4.240
281 C8 C CR16 0.000 -1.373 2.839 1.905
281 H8 H H 0.000 -1.659 3.348 0.993
281 C15 C CH2 0.000 -3.409 -0.002 1.318
281 H151 H H 0.000 -4.018 0.703 1.888
281 H152 H H 0.000 -3.161 -0.858 1.949
281 P24 P P 0.000 -4.340 -0.570 -0.142
281 O26 O O 0.000 -3.471 -1.429 -0.977
281 O25 O OH1 0.000 -4.821 0.704 -1.001
281 HO25 H H 0.000 -5.398 1.368 -0.600
281 C27 C CH1 0.000 -5.797 -1.523 0.398
281 H27 H H 0.000 -6.505 -0.853 0.908
281 C28 C CH1 0.000 -5.356 -2.626 1.362
281 H28 H H 0.000 -4.770 -2.185 2.181
281 C29 C CH3 0.000 -4.497 -3.645 0.611
281 H293 H H 0.000 -4.352 -4.501 1.218
281 H292 H H 0.000 -4.986 -3.928 -0.286
281 H291 H H 0.000 -3.558 -3.214 0.379
281 C30 C CH3 0.000 -6.590 -3.324 1.937
281 H303 H H 0.000 -6.288 -4.056 2.641
281 H302 H H 0.000 -7.210 -2.611 2.416
281 H301 H H 0.000 -7.131 -3.790 1.154
281 N31 N NH1 0.000 -6.448 -2.124 -0.768
281 HN31 H H 0.000 -5.931 -2.751 -1.367
281 S32 S ST 0.000 -8.031 -1.775 -1.105
281 O33 O OS 0.000 -8.742 -1.914 0.118
281 O32 O OS 0.000 -8.360 -2.500 -2.283
281 C34 C CR6 0.000 -8.109 -0.068 -1.534
281 C35 C CR56 0.000 -7.840 0.923 -0.557
281 C39 C CR16 0.000 -8.422 0.299 -2.801
281 H39 H H 0.000 -8.617 -0.467 -3.541
281 C38 C CR16 0.000 -8.499 1.641 -3.175
281 H38 H H 0.000 -8.757 1.892 -4.196
281 C37 C CR16 0.000 -8.258 2.639 -2.290
281 H37 H H 0.000 -8.323 3.673 -2.606
281 C36 C CR56 0.000 -7.919 2.328 -0.949
281 N40 N NRD5 0.000 -7.645 3.112 0.082
281 S41 S S2 0.000 -7.336 2.235 1.330
281 N42 N NRD5 0.000 -7.513 0.815 0.720
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
281 O13 n/a C2 START
281 C2 O13 C1 .
281 O14 C2 . .
281 C1 C2 C15 .
281 H1 C1 . .
281 C3 C1 C4 .
281 C4 C3 C5 .
281 H4 C4 . .
281 C5 C4 C6 .
281 H5 C5 . .
281 C6 C5 C7 .
281 H6 C6 . .
281 C7 C6 C8 .
281 C9 C7 N10 .
281 H91 C9 . .
281 H92 C9 . .
281 N10 C9 H101 .
281 H102 N10 . .
281 H101 N10 . .
281 C8 C7 H8 .
281 H8 C8 . .
281 C15 C1 P24 .
281 H151 C15 . .
281 H152 C15 . .
281 P24 C15 C27 .
281 O26 P24 . .
281 O25 P24 HO25 .
281 HO25 O25 . .
281 C27 P24 N31 .
281 H27 C27 . .
281 C28 C27 C30 .
281 H28 C28 . .
281 C29 C28 H291 .
281 H293 C29 . .
281 H292 C29 . .
281 H291 C29 . .
281 C30 C28 H301 .
281 H303 C30 . .
281 H302 C30 . .
281 H301 C30 . .
281 N31 C27 S32 .
281 HN31 N31 . .
281 S32 N31 C34 .
281 O33 S32 . .
281 O32 S32 . .
281 C34 S32 C39 .
281 C35 C34 . .
281 C39 C34 C38 .
281 H39 C39 . .
281 C38 C39 C37 .
281 H38 C38 . .
281 C37 C38 C36 .
281 H37 C37 . .
281 C36 C37 N40 .
281 N40 C36 S41 .
281 S41 N40 N42 .
281 N42 S41 . END
281 C35 N42 . ADD
281 C35 C36 . ADD
281 C3 C8 . 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
281 C35 N42 double 1.350 0.020
281 C35 C36 single 1.490 0.020
281 C35 C34 single 1.490 0.020
281 N42 S41 single 1.702 0.020
281 S41 N40 single 1.702 0.020
281 N40 C36 double 1.350 0.020
281 C36 C37 single 1.390 0.020
281 C37 C38 double 1.390 0.020
281 H37 C37 single 1.083 0.020
281 C38 C39 single 1.390 0.020
281 H38 C38 single 1.083 0.020
281 C39 C34 double 1.390 0.020
281 H39 C39 single 1.083 0.020
281 C34 S32 single 1.595 0.020
281 O32 S32 double 1.436 0.020
281 S32 N31 single 1.600 0.020
281 O33 S32 double 1.436 0.020
281 N31 C27 single 1.450 0.020
281 HN31 N31 single 1.010 0.020
281 C27 P24 single 1.815 0.020
281 C28 C27 single 1.524 0.020
281 H27 C27 single 1.099 0.020
281 C30 C28 single 1.524 0.020
281 C29 C28 single 1.524 0.020
281 H28 C28 single 1.099 0.020
281 H301 C30 single 1.059 0.020
281 H302 C30 single 1.059 0.020
281 H303 C30 single 1.059 0.020
281 H291 C29 single 1.059 0.020
281 H292 C29 single 1.059 0.020
281 H293 C29 single 1.059 0.020
281 P24 C15 single 1.812 0.020
281 O26 P24 double 1.480 0.020
281 O25 P24 single 1.610 0.020
281 HO25 O25 single 0.967 0.020
281 C15 C1 single 1.524 0.020
281 H151 C15 single 1.092 0.020
281 H152 C15 single 1.092 0.020
281 C3 C1 single 1.480 0.020
281 C1 C2 single 1.500 0.020
281 H1 C1 single 1.099 0.020
281 O14 C2 deloc 1.250 0.020
281 C2 O13 deloc 1.250 0.020
281 C4 C3 double 1.390 0.020
281 C3 C8 single 1.390 0.020
281 C8 C7 double 1.390 0.020
281 H8 C8 single 1.083 0.020
281 C5 C4 single 1.390 0.020
281 H4 C4 single 1.083 0.020
281 C6 C5 double 1.390 0.020
281 H5 C5 single 1.083 0.020
281 C7 C6 single 1.390 0.020
281 H6 C6 single 1.083 0.020
281 C9 C7 single 1.511 0.020
281 N10 C9 single 1.450 0.020
281 H91 C9 single 1.092 0.020
281 H92 C9 single 1.092 0.020
281 H101 N10 single 1.010 0.020
281 H102 N10 single 1.010 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
281 O13 C2 O14 123.000 3.000
281 O13 C2 C1 118.500 3.000
281 O14 C2 C1 118.500 3.000
281 C2 C1 H1 108.810 3.000
281 C2 C1 C3 109.500 3.000
281 C2 C1 C15 109.470 3.000
281 H1 C1 C3 109.470 3.000
281 H1 C1 C15 108.340 3.000
281 C3 C1 C15 109.470 3.000
281 C1 C3 C4 120.000 3.000
281 C1 C3 C8 120.000 3.000
281 C4 C3 C8 120.000 3.000
281 C3 C4 H4 120.000 3.000
281 C3 C4 C5 120.000 3.000
281 H4 C4 C5 120.000 3.000
281 C4 C5 H5 120.000 3.000
281 C4 C5 C6 120.000 3.000
281 H5 C5 C6 120.000 3.000
281 C5 C6 H6 120.000 3.000
281 C5 C6 C7 120.000 3.000
281 H6 C6 C7 120.000 3.000
281 C6 C7 C9 120.000 3.000
281 C6 C7 C8 120.000 3.000
281 C9 C7 C8 120.000 3.000
281 C7 C9 H91 109.470 3.000
281 C7 C9 H92 109.470 3.000
281 C7 C9 N10 109.500 3.000
281 H91 C9 H92 107.900 3.000
281 H91 C9 N10 109.470 3.000
281 H92 C9 N10 109.470 3.000
281 C9 N10 H102 120.000 3.000
281 C9 N10 H101 120.000 3.000
281 H102 N10 H101 120.000 3.000
281 C7 C8 H8 120.000 3.000
281 C7 C8 C3 120.000 3.000
281 H8 C8 C3 120.000 3.000
281 C1 C15 H151 109.470 3.000
281 C1 C15 H152 109.470 3.000
281 C1 C15 P24 109.500 3.000
281 H151 C15 H152 107.900 3.000
281 H151 C15 P24 109.500 3.000
281 H152 C15 P24 109.500 3.000
281 C15 P24 O26 109.500 3.000
281 C15 P24 O25 109.500 3.000
281 C15 P24 C27 109.500 3.000
281 O26 P24 O25 109.500 3.000
281 O26 P24 C27 109.500 3.000
281 O25 P24 C27 109.500 3.000
281 P24 O25 HO25 120.000 3.000
281 P24 C27 H27 109.500 3.000
281 P24 C27 C28 109.500 3.000
281 P24 C27 N31 109.500 3.000
281 H27 C27 C28 108.340 3.000
281 H27 C27 N31 108.550 3.000
281 C28 C27 N31 110.000 3.000
281 C27 C28 H28 108.340 3.000
281 C27 C28 C29 111.000 3.000
281 C27 C28 C30 111.000 3.000
281 H28 C28 C29 108.340 3.000
281 H28 C28 C30 108.340 3.000
281 C29 C28 C30 111.000 3.000
281 C28 C29 H293 109.470 3.000
281 C28 C29 H292 109.470 3.000
281 C28 C29 H291 109.470 3.000
281 H293 C29 H292 109.470 3.000
281 H293 C29 H291 109.470 3.000
281 H292 C29 H291 109.470 3.000
281 C28 C30 H303 109.470 3.000
281 C28 C30 H302 109.470 3.000
281 C28 C30 H301 109.470 3.000
281 H303 C30 H302 109.470 3.000
281 H303 C30 H301 109.470 3.000
281 H302 C30 H301 109.470 3.000
281 C27 N31 HN31 118.500 3.000
281 C27 N31 S32 120.000 3.000
281 HN31 N31 S32 120.000 3.000
281 N31 S32 O33 109.500 3.000
281 N31 S32 O32 109.500 3.000
281 N31 S32 C34 109.500 3.000
281 O33 S32 O32 109.500 3.000
281 O33 S32 C34 109.500 3.000
281 O32 S32 C34 109.500 3.000
281 S32 C34 C35 120.000 3.000
281 S32 C34 C39 120.000 3.000
281 C35 C34 C39 120.000 3.000
281 C34 C35 N42 132.000 3.000
281 C34 C35 C36 120.000 3.000
281 N42 C35 C36 108.000 3.000
281 C34 C39 H39 120.000 3.000
281 C34 C39 C38 120.000 3.000
281 H39 C39 C38 120.000 3.000
281 C39 C38 H38 120.000 3.000
281 C39 C38 C37 120.000 3.000
281 H38 C38 C37 120.000 3.000
281 C38 C37 H37 120.000 3.000
281 C38 C37 C36 120.000 3.000
281 H37 C37 C36 120.000 3.000
281 C37 C36 N40 132.000 3.000
281 C37 C36 C35 120.000 3.000
281 N40 C36 C35 108.000 3.000
281 C36 N40 S41 108.000 3.000
281 N40 S41 N42 100.198 3.000
281 S41 N42 C35 108.000 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
281 var_1 O13 C2 C1 C15 179.987 20.000 3
281 var_2 C2 C1 C3 C4 -60.015 20.000 1
281 CONST_1 C1 C3 C8 C7 180.000 0.000 0
281 CONST_2 C1 C3 C4 C5 180.000 0.000 0
281 CONST_3 C3 C4 C5 C6 0.000 0.000 0
281 CONST_4 C4 C5 C6 C7 0.000 0.000 0
281 CONST_5 C5 C6 C7 C8 0.000 0.000 0
281 var_3 C6 C7 C9 N10 -90.069 20.000 2
281 var_4 C7 C9 N10 H101 56.038 20.000 1
281 CONST_6 C6 C7 C8 C3 0.000 0.000 0
281 var_5 C2 C1 C15 P24 -75.013 20.000 3
281 var_6 C1 C15 P24 C27 174.901 20.000 1
281 var_7 C15 P24 O25 HO25 -60.043 20.000 1
281 var_8 C15 P24 C27 N31 -172.731 20.000 1
281 var_9 P24 C27 C28 C30 173.696 20.000 3
281 var_10 C27 C28 C29 H291 71.167 20.000 3
281 var_11 C27 C28 C30 H301 62.772 20.000 3
281 var_12 P24 C27 N31 S32 -121.535 20.000 3
281 var_13 C27 N31 S32 C34 66.336 20.000 1
281 var_14 N31 S32 C34 C39 112.776 20.000 1
281 CONST_7 S32 C34 C35 N42 0.000 0.000 0
281 CONST_8 C34 C35 N42 S41 180.000 0.000 0
281 CONST_9 C34 C35 C36 C37 0.000 0.000 0
281 CONST_10 S32 C34 C39 C38 180.000 0.000 0
281 CONST_11 C34 C39 C38 C37 0.000 0.000 0
281 CONST_12 C39 C38 C37 C36 0.000 0.000 0
281 CONST_13 C38 C37 C36 N40 180.000 0.000 0
281 CONST_14 C37 C36 N40 S41 180.000 0.000 0
281 CONST_15 C36 N40 S41 N42 0.000 0.000 0
281 CONST_16 N40 S41 N42 C35 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
281 chir_01 S32 C34 O33 O32 negativ
281 chir_02 C27 N31 C28 P24 negativ
281 chir_03 C28 C27 C30 C29 negativ
281 chir_04 C1 C15 C2 C3 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
281 plan-1 C35 0.020
281 plan-1 N42 0.020
281 plan-1 C36 0.020
281 plan-1 C34 0.020
281 plan-1 C37 0.020
281 plan-1 C38 0.020
281 plan-1 C39 0.020
281 plan-1 S41 0.020
281 plan-1 N40 0.020
281 plan-1 H37 0.020
281 plan-1 H38 0.020
281 plan-1 H39 0.020
281 plan-1 S32 0.020
281 plan-2 N31 0.020
281 plan-2 S32 0.020
281 plan-2 C27 0.020
281 plan-2 HN31 0.020
281 plan-3 C2 0.020
281 plan-3 C1 0.020
281 plan-3 O14 0.020
281 plan-3 O13 0.020
281 plan-4 C3 0.020
281 plan-4 C1 0.020
281 plan-4 C8 0.020
281 plan-4 C4 0.020
281 plan-4 C5 0.020
281 plan-4 C6 0.020
281 plan-4 C7 0.020
281 plan-4 H8 0.020
281 plan-4 H4 0.020
281 plan-4 H5 0.020
281 plan-4 H6 0.020
281 plan-4 C9 0.020
281 plan-5 N10 0.020
281 plan-5 C9 0.020
281 plan-5 H101 0.020
281 plan-5 H102 0.020
# ------------------------------------------------------
|
