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
|
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
S23 S23 'N-{(2S)-3-[(1R)-1-aminoethyl](hydrox' non-polymer 55 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_S23
#
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
S23 O5 O OC -0.500 0.000 0.000 0.000
S23 C14 C C 0.000 -1.229 -0.120 0.200
S23 O4 O OC -0.500 -1.654 -1.002 0.978
S23 C13 C CH1 0.000 -2.200 0.799 -0.499
S23 H13 H H 0.000 -2.095 0.684 -1.587
S23 C15 C CH2 0.000 -1.901 2.248 -0.108
S23 H15 H H 0.000 -0.854 2.474 -0.323
S23 H15A H H 0.000 -2.090 2.383 0.959
S23 C16 C CR6 0.000 -2.789 3.174 -0.898
S23 C18 C CR16 0.000 -4.026 3.537 -0.400
S23 H18 H H 0.000 -4.359 3.154 0.557
S23 C20 C CR16 0.000 -4.838 4.391 -1.123
S23 H20 H H 0.000 -5.804 4.682 -0.730
S23 C21 C CR16 0.000 -4.417 4.873 -2.348
S23 H21 H H 0.000 -5.054 5.539 -2.917
S23 C19 C CR16 0.000 -3.182 4.506 -2.848
S23 H19 H H 0.000 -2.852 4.884 -3.808
S23 C17 C CR16 0.000 -2.368 3.656 -2.124
S23 H17 H H 0.000 -1.401 3.367 -2.516
S23 N2 N NH1 0.000 -3.567 0.458 -0.100
S23 HN2 H H 0.000 -4.013 0.957 0.656
S23 C5 C C 0.000 -4.232 -0.523 -0.745
S23 O3 O O 0.000 -3.698 -1.121 -1.653
S23 C4 C CH1 0.000 -5.640 -0.873 -0.335
S23 H4 H H 0.000 -5.646 -1.194 0.716
S23 C3 C CH2 0.000 -6.539 0.354 -0.500
S23 H3 H H 0.000 -7.329 0.132 -1.221
S23 H3A H H 0.000 -5.944 1.195 -0.862
S23 P P P 0.000 -7.283 0.781 1.108
S23 C1 C CH1 0.000 -8.458 2.158 0.888
S23 H1 H H 0.000 -7.927 3.032 0.486
S23 C2 C CH3 0.000 -9.082 2.516 2.238
S23 H2B H H 0.000 -9.766 3.316 2.111
S23 H2A H H 0.000 -9.595 1.674 2.626
S23 H2 H H 0.000 -8.321 2.808 2.914
S23 N1 N NH2 0.000 -9.515 1.754 -0.049
S23 HN1A H H 0.000 -10.476 1.689 0.263
S23 HN1 H H 0.000 -9.288 1.539 -1.013
S23 O1 O OH1 0.000 -6.125 1.224 2.135
S23 HO1 H H 0.000 -5.561 1.981 1.929
S23 O2 O O 0.000 -7.999 -0.396 1.650
S23 C6 C CH2 0.000 -6.159 -2.009 -1.219
S23 H6 H H 0.000 -5.477 -2.860 -1.155
S23 H6A H H 0.000 -6.216 -1.667 -2.254
S23 C7 C CR6 0.000 -7.529 -2.425 -0.749
S23 C9 C CR16 0.000 -7.658 -3.335 0.284
S23 H9 H H 0.000 -6.775 -3.752 0.752
S23 C11 C CR16 0.000 -8.914 -3.712 0.721
S23 H11 H H 0.000 -9.015 -4.418 1.535
S23 C12 C CR16 0.000 -10.042 -3.188 0.117
S23 H12 H H 0.000 -11.026 -3.486 0.455
S23 C10 C CR16 0.000 -9.913 -2.282 -0.920
S23 H10 H H 0.000 -10.796 -1.872 -1.393
S23 C8 C CR16 0.000 -8.656 -1.901 -1.353
S23 H8 H H 0.000 -8.555 -1.192 -2.165
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
S23 O5 n/a C14 START
S23 C14 O5 C13 .
S23 O4 C14 . .
S23 C13 C14 N2 .
S23 H13 C13 . .
S23 C15 C13 C16 .
S23 H15 C15 . .
S23 H15A C15 . .
S23 C16 C15 C18 .
S23 C18 C16 C20 .
S23 H18 C18 . .
S23 C20 C18 C21 .
S23 H20 C20 . .
S23 C21 C20 C19 .
S23 H21 C21 . .
S23 C19 C21 C17 .
S23 H19 C19 . .
S23 C17 C19 H17 .
S23 H17 C17 . .
S23 N2 C13 C5 .
S23 HN2 N2 . .
S23 C5 N2 C4 .
S23 O3 C5 . .
S23 C4 C5 C6 .
S23 H4 C4 . .
S23 C3 C4 P .
S23 H3 C3 . .
S23 H3A C3 . .
S23 P C3 O2 .
S23 C1 P N1 .
S23 H1 C1 . .
S23 C2 C1 H2 .
S23 H2B C2 . .
S23 H2A C2 . .
S23 H2 C2 . .
S23 N1 C1 HN1 .
S23 HN1A N1 . .
S23 HN1 N1 . .
S23 O1 P HO1 .
S23 HO1 O1 . .
S23 O2 P . .
S23 C6 C4 C7 .
S23 H6 C6 . .
S23 H6A C6 . .
S23 C7 C6 C9 .
S23 C9 C7 C11 .
S23 H9 C9 . .
S23 C11 C9 C12 .
S23 H11 C11 . .
S23 C12 C11 C10 .
S23 H12 C12 . .
S23 C10 C12 C8 .
S23 H10 C10 . .
S23 C8 C10 H8 .
S23 H8 C8 . END
S23 C7 C8 . ADD
S23 C16 C17 . 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
S23 O2 P double 1.480 0.020
S23 P C3 single 1.812 0.020
S23 O1 P single 1.610 0.020
S23 C1 P single 1.815 0.020
S23 HO1 O1 single 0.967 0.020
S23 N1 C1 single 1.450 0.020
S23 C2 C1 single 1.524 0.020
S23 H1 C1 single 1.099 0.020
S23 HN1 N1 single 1.010 0.020
S23 HN1A N1 single 1.010 0.020
S23 H2 C2 single 1.059 0.020
S23 H2A C2 single 1.059 0.020
S23 H2B C2 single 1.059 0.020
S23 C3 C4 single 1.524 0.020
S23 H3 C3 single 1.092 0.020
S23 H3A C3 single 1.092 0.020
S23 C6 C4 single 1.524 0.020
S23 C4 C5 single 1.500 0.020
S23 H4 C4 single 1.099 0.020
S23 C7 C6 single 1.511 0.020
S23 H6 C6 single 1.092 0.020
S23 H6A C6 single 1.092 0.020
S23 C9 C7 double 1.390 0.020
S23 C7 C8 single 1.390 0.020
S23 C8 C10 double 1.390 0.020
S23 H8 C8 single 1.083 0.020
S23 C10 C12 single 1.390 0.020
S23 H10 C10 single 1.083 0.020
S23 C12 C11 double 1.390 0.020
S23 H12 C12 single 1.083 0.020
S23 C11 C9 single 1.390 0.020
S23 H11 C11 single 1.083 0.020
S23 H9 C9 single 1.083 0.020
S23 O3 C5 double 1.220 0.020
S23 C5 N2 single 1.330 0.020
S23 N2 C13 single 1.450 0.020
S23 HN2 N2 single 1.010 0.020
S23 C13 C14 single 1.500 0.020
S23 C15 C13 single 1.524 0.020
S23 H13 C13 single 1.099 0.020
S23 O4 C14 deloc 1.250 0.020
S23 C14 O5 deloc 1.250 0.020
S23 C16 C15 single 1.511 0.020
S23 H15 C15 single 1.092 0.020
S23 H15A C15 single 1.092 0.020
S23 C16 C17 double 1.390 0.020
S23 C18 C16 single 1.390 0.020
S23 C17 C19 single 1.390 0.020
S23 H17 C17 single 1.083 0.020
S23 C19 C21 double 1.390 0.020
S23 H19 C19 single 1.083 0.020
S23 C21 C20 single 1.390 0.020
S23 H21 C21 single 1.083 0.020
S23 C20 C18 double 1.390 0.020
S23 H20 C20 single 1.083 0.020
S23 H18 C18 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
S23 O5 C14 O4 123.000 3.000
S23 O5 C14 C13 118.500 3.000
S23 O4 C14 C13 118.500 3.000
S23 C14 C13 H13 108.810 3.000
S23 C14 C13 C15 109.470 3.000
S23 C14 C13 N2 111.600 3.000
S23 H13 C13 C15 108.340 3.000
S23 H13 C13 N2 108.550 3.000
S23 C15 C13 N2 110.000 3.000
S23 C13 C15 H15 109.470 3.000
S23 C13 C15 H15A 109.470 3.000
S23 C13 C15 C16 109.470 3.000
S23 H15 C15 H15A 107.900 3.000
S23 H15 C15 C16 109.470 3.000
S23 H15A C15 C16 109.470 3.000
S23 C15 C16 C18 120.000 3.000
S23 C15 C16 C17 120.000 3.000
S23 C18 C16 C17 120.000 3.000
S23 C16 C18 H18 120.000 3.000
S23 C16 C18 C20 120.000 3.000
S23 H18 C18 C20 120.000 3.000
S23 C18 C20 H20 120.000 3.000
S23 C18 C20 C21 120.000 3.000
S23 H20 C20 C21 120.000 3.000
S23 C20 C21 H21 120.000 3.000
S23 C20 C21 C19 120.000 3.000
S23 H21 C21 C19 120.000 3.000
S23 C21 C19 H19 120.000 3.000
S23 C21 C19 C17 120.000 3.000
S23 H19 C19 C17 120.000 3.000
S23 C19 C17 H17 120.000 3.000
S23 C19 C17 C16 120.000 3.000
S23 H17 C17 C16 120.000 3.000
S23 C13 N2 HN2 118.500 3.000
S23 C13 N2 C5 121.500 3.000
S23 HN2 N2 C5 120.000 3.000
S23 N2 C5 O3 123.000 3.000
S23 N2 C5 C4 116.500 3.000
S23 O3 C5 C4 120.500 3.000
S23 C5 C4 H4 108.810 3.000
S23 C5 C4 C3 109.470 3.000
S23 C5 C4 C6 109.470 3.000
S23 H4 C4 C3 108.340 3.000
S23 H4 C4 C6 108.340 3.000
S23 C3 C4 C6 109.470 3.000
S23 C4 C3 H3 109.470 3.000
S23 C4 C3 H3A 109.470 3.000
S23 C4 C3 P 109.500 3.000
S23 H3 C3 H3A 107.900 3.000
S23 H3 C3 P 109.500 3.000
S23 H3A C3 P 109.500 3.000
S23 C3 P C1 109.500 3.000
S23 C3 P O1 109.500 3.000
S23 C3 P O2 109.500 3.000
S23 C1 P O1 109.500 3.000
S23 C1 P O2 109.500 3.000
S23 O1 P O2 109.500 3.000
S23 P C1 H1 109.500 3.000
S23 P C1 C2 109.500 3.000
S23 P C1 N1 109.500 3.000
S23 H1 C1 C2 108.340 3.000
S23 H1 C1 N1 109.470 3.000
S23 C2 C1 N1 109.470 3.000
S23 C1 C2 H2B 109.470 3.000
S23 C1 C2 H2A 109.470 3.000
S23 C1 C2 H2 109.470 3.000
S23 H2B C2 H2A 109.470 3.000
S23 H2B C2 H2 109.470 3.000
S23 H2A C2 H2 109.470 3.000
S23 C1 N1 HN1A 120.000 3.000
S23 C1 N1 HN1 120.000 3.000
S23 HN1A N1 HN1 120.000 3.000
S23 P O1 HO1 120.000 3.000
S23 C4 C6 H6 109.470 3.000
S23 C4 C6 H6A 109.470 3.000
S23 C4 C6 C7 109.470 3.000
S23 H6 C6 H6A 107.900 3.000
S23 H6 C6 C7 109.470 3.000
S23 H6A C6 C7 109.470 3.000
S23 C6 C7 C9 120.000 3.000
S23 C6 C7 C8 120.000 3.000
S23 C9 C7 C8 120.000 3.000
S23 C7 C9 H9 120.000 3.000
S23 C7 C9 C11 120.000 3.000
S23 H9 C9 C11 120.000 3.000
S23 C9 C11 H11 120.000 3.000
S23 C9 C11 C12 120.000 3.000
S23 H11 C11 C12 120.000 3.000
S23 C11 C12 H12 120.000 3.000
S23 C11 C12 C10 120.000 3.000
S23 H12 C12 C10 120.000 3.000
S23 C12 C10 H10 120.000 3.000
S23 C12 C10 C8 120.000 3.000
S23 H10 C10 C8 120.000 3.000
S23 C10 C8 H8 120.000 3.000
S23 C10 C8 C7 120.000 3.000
S23 H8 C8 C7 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
S23 var_1 O5 C14 C13 N2 -179.988 20.000 3
S23 var_2 C14 C13 C15 C16 175.009 20.000 3
S23 var_3 C13 C15 C16 C18 89.994 20.000 2
S23 CONST_1 C15 C16 C17 C19 180.000 0.000 0
S23 CONST_2 C15 C16 C18 C20 180.000 0.000 0
S23 CONST_3 C16 C18 C20 C21 0.000 0.000 0
S23 CONST_4 C18 C20 C21 C19 0.000 0.000 0
S23 CONST_5 C20 C21 C19 C17 0.000 0.000 0
S23 CONST_6 C21 C19 C17 C16 0.000 0.000 0
S23 var_4 C14 C13 N2 C5 -85.010 20.000 3
S23 CONST_7 C13 N2 C5 C4 180.000 0.000 0
S23 var_5 N2 C5 C4 C6 179.994 20.000 3
S23 var_6 C5 C4 C3 P -120.840 20.000 3
S23 var_7 C4 C3 P O2 -55.440 20.000 1
S23 var_8 C3 P C1 N1 60.020 20.000 1
S23 var_9 P C1 C2 H2 60.032 20.000 3
S23 var_10 P C1 N1 HN1 -63.953 20.000 1
S23 var_11 C3 P O1 HO1 59.943 20.000 1
S23 var_12 C5 C4 C6 C7 176.113 20.000 3
S23 var_13 C4 C6 C7 C9 -84.554 20.000 2
S23 CONST_8 C6 C7 C8 C10 180.000 0.000 0
S23 CONST_9 C6 C7 C9 C11 180.000 0.000 0
S23 CONST_10 C7 C9 C11 C12 0.000 0.000 0
S23 CONST_11 C9 C11 C12 C10 0.000 0.000 0
S23 CONST_12 C11 C12 C10 C8 0.000 0.000 0
S23 CONST_13 C12 C10 C8 C7 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
S23 chir_01 C1 P N1 C2 negativ
S23 chir_02 C4 C3 C6 C5 negativ
S23 chir_03 C13 N2 C14 C15 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
S23 plan-1 N1 0.020
S23 plan-1 C1 0.020
S23 plan-1 HN1 0.020
S23 plan-1 HN1A 0.020
S23 plan-2 C7 0.020
S23 plan-2 C6 0.020
S23 plan-2 C8 0.020
S23 plan-2 C9 0.020
S23 plan-2 C10 0.020
S23 plan-2 C12 0.020
S23 plan-2 C11 0.020
S23 plan-2 H8 0.020
S23 plan-2 H10 0.020
S23 plan-2 H12 0.020
S23 plan-2 H11 0.020
S23 plan-2 H9 0.020
S23 plan-3 C5 0.020
S23 plan-3 C4 0.020
S23 plan-3 O3 0.020
S23 plan-3 N2 0.020
S23 plan-3 HN2 0.020
S23 plan-4 N2 0.020
S23 plan-4 C5 0.020
S23 plan-4 C13 0.020
S23 plan-4 HN2 0.020
S23 plan-5 C14 0.020
S23 plan-5 C13 0.020
S23 plan-5 O4 0.020
S23 plan-5 O5 0.020
S23 plan-6 C16 0.020
S23 plan-6 C15 0.020
S23 plan-6 C17 0.020
S23 plan-6 C18 0.020
S23 plan-6 C19 0.020
S23 plan-6 C21 0.020
S23 plan-6 C20 0.020
S23 plan-6 H17 0.020
S23 plan-6 H19 0.020
S23 plan-6 H21 0.020
S23 plan-6 H20 0.020
S23 plan-6 H18 0.020
# ------------------------------------------------------
|
