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
POQ POQ '"BIS(((3S,4S,5R,6R)-5-(ETHYL(PHOSPHO' non-polymer 69 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_POQ
#
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
POQ O23 O OP -0.500 0.000 0.000 0.000
POQ P2 P P 0.000 0.422 1.335 0.490
POQ O22 O OP -0.500 0.726 2.212 -0.666
POQ O24 O O2 0.000 1.736 1.180 1.406
POQ C25 C CH2 0.000 2.710 0.493 0.619
POQ H251 H H 0.000 2.928 1.075 -0.279
POQ H252 H H 0.000 2.320 -0.485 0.330
POQ C26 C CH3 0.000 3.992 0.312 1.435
POQ H263 H H 0.000 4.717 -0.198 0.853
POQ H262 H H 0.000 4.372 1.260 1.716
POQ H261 H H 0.000 3.782 -0.254 2.307
POQ O21 O O2 0.000 -0.765 1.986 1.360
POQ C2B C CH1 0.000 -1.931 1.989 0.534
POQ H2B H H 0.000 -1.687 1.556 -0.447
POQ C3B C CH1 0.000 -2.428 3.427 0.348
POQ H3B H H 0.000 -2.572 3.897 1.331
POQ O3B O OH1 0.000 -1.469 4.173 -0.403
POQ H4 H H 0.000 -1.785 5.080 -0.518
POQ C4B C CH1 0.000 -3.761 3.390 -0.405
POQ H4B H H 0.000 -3.597 3.017 -1.426
POQ O4B O OH1 0.000 -4.316 4.707 -0.460
POQ H6 H H 0.000 -3.702 5.296 -0.920
POQ C5B C CH1 0.000 -4.726 2.459 0.332
POQ H5B H H 0.000 -4.869 2.820 1.360
POQ O5B O O2 0.000 -4.189 1.138 0.364
POQ C1B C CH1 0.000 -3.033 1.162 1.199
POQ H1B H H 0.000 -3.291 1.610 2.168
POQ O1B O OH1 0.000 -2.566 -0.173 1.403
POQ H3 H H 0.000 -3.260 -0.694 1.827
POQ C6B C CH2 0.000 -6.073 2.443 -0.394
POQ H6B1 H H 0.000 -5.947 2.002 -1.385
POQ H6B2 H H 0.000 -6.443 3.466 -0.496
POQ O33 O O2 0.000 -7.010 1.669 0.359
POQ P3 P P 0.000 -8.396 1.695 -0.459
POQ O32 O OP -0.500 -8.219 1.000 -1.757
POQ O34 O OP -0.500 -8.801 3.101 -0.702
POQ O31 O O2 0.000 -9.539 0.950 0.398
POQ C6 C CH2 0.000 -10.763 1.109 -0.320
POQ H61 H H 0.000 -10.665 0.661 -1.311
POQ H62 H H 0.000 -10.988 2.173 -0.425
POQ C5 C CH1 0.000 -11.896 0.420 0.443
POQ H5 H H 0.000 -11.934 0.809 1.470
POQ O5 O O2 0.000 -11.657 -0.986 0.478
POQ C1 C CH1 0.000 -12.630 -1.568 1.344
POQ H1 H H 0.000 -12.391 -2.629 1.502
POQ O1 O OH1 0.000 -12.614 -0.886 2.600
POQ HO1 H H 0.000 -11.736 -0.962 2.996
POQ C4 C CH1 0.000 -13.227 0.702 -0.257
POQ H7 H H 0.000 -13.396 1.787 -0.299
POQ O4 O OH1 0.000 -13.191 0.173 -1.584
POQ HO4 H H 0.000 -14.032 0.353 -2.025
POQ C3 C CH1 0.000 -14.361 0.036 0.533
POQ H8 H H 0.000 -15.305 0.133 -0.022
POQ O3 O OH1 0.000 -14.489 0.664 1.810
POQ HO3 H H 0.000 -14.690 1.602 1.689
POQ C2 C CH1 0.000 -14.021 -1.447 0.717
POQ H2 H H 0.000 -14.764 -1.916 1.378
POQ O11 O O2 0.000 -14.031 -2.101 -0.554
POQ P1 P P 0.000 -15.143 -3.262 -0.470
POQ O12 O OP -0.500 -16.442 -2.674 -0.060
POQ O13 O OP -0.500 -14.724 -4.278 0.525
POQ O14 O O2 0.000 -15.302 -3.958 -1.913
POQ C15 C CH2 0.000 -16.378 -4.891 -1.806
POQ H151 H H 0.000 -17.292 -4.362 -1.527
POQ H152 H H 0.000 -16.141 -5.633 -1.041
POQ C16 C CH3 0.000 -16.584 -5.591 -3.152
POQ H163 H H 0.000 -17.382 -6.284 -3.075
POQ H162 H H 0.000 -16.815 -4.872 -3.896
POQ H161 H H 0.000 -15.698 -6.105 -3.425
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
POQ O23 n/a P2 START
POQ P2 O23 O21 .
POQ O22 P2 . .
POQ O24 P2 C25 .
POQ C25 O24 C26 .
POQ H251 C25 . .
POQ H252 C25 . .
POQ C26 C25 H261 .
POQ H263 C26 . .
POQ H262 C26 . .
POQ H261 C26 . .
POQ O21 P2 C2B .
POQ C2B O21 C3B .
POQ H2B C2B . .
POQ C3B C2B C4B .
POQ H3B C3B . .
POQ O3B C3B H4 .
POQ H4 O3B . .
POQ C4B C3B C5B .
POQ H4B C4B . .
POQ O4B C4B H6 .
POQ H6 O4B . .
POQ C5B C4B C6B .
POQ H5B C5B . .
POQ O5B C5B C1B .
POQ C1B O5B O1B .
POQ H1B C1B . .
POQ O1B C1B H3 .
POQ H3 O1B . .
POQ C6B C5B O33 .
POQ H6B1 C6B . .
POQ H6B2 C6B . .
POQ O33 C6B P3 .
POQ P3 O33 O31 .
POQ O32 P3 . .
POQ O34 P3 . .
POQ O31 P3 C6 .
POQ C6 O31 C5 .
POQ H61 C6 . .
POQ H62 C6 . .
POQ C5 C6 C4 .
POQ H5 C5 . .
POQ O5 C5 C1 .
POQ C1 O5 O1 .
POQ H1 C1 . .
POQ O1 C1 HO1 .
POQ HO1 O1 . .
POQ C4 C5 C3 .
POQ H7 C4 . .
POQ O4 C4 HO4 .
POQ HO4 O4 . .
POQ C3 C4 C2 .
POQ H8 C3 . .
POQ O3 C3 HO3 .
POQ HO3 O3 . .
POQ C2 C3 O11 .
POQ H2 C2 . .
POQ O11 C2 P1 .
POQ P1 O11 O14 .
POQ O12 P1 . .
POQ O13 P1 . .
POQ O14 P1 C15 .
POQ C15 O14 C16 .
POQ H151 C15 . .
POQ H152 C15 . .
POQ C16 C15 H161 .
POQ H163 C16 . .
POQ H162 C16 . .
POQ H161 C16 . END
POQ C1 C2 . ADD
POQ C1B C2B . 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
POQ O1 C1 single 1.432 0.020
POQ C1 C2 single 1.524 0.020
POQ C1 O5 single 1.426 0.020
POQ H1 C1 single 1.099 0.020
POQ HO1 O1 single 0.967 0.020
POQ C2 C3 single 1.524 0.020
POQ O11 C2 single 1.426 0.020
POQ H2 C2 single 1.099 0.020
POQ O3 C3 single 1.432 0.020
POQ C3 C4 single 1.524 0.020
POQ H8 C3 single 1.099 0.020
POQ HO3 O3 single 0.967 0.020
POQ O4 C4 single 1.432 0.020
POQ C4 C5 single 1.524 0.020
POQ H7 C4 single 1.099 0.020
POQ HO4 O4 single 0.967 0.020
POQ O5 C5 single 1.426 0.020
POQ C5 C6 single 1.524 0.020
POQ H5 C5 single 1.099 0.020
POQ C6 O31 single 1.426 0.020
POQ H61 C6 single 1.092 0.020
POQ H62 C6 single 1.092 0.020
POQ P1 O11 single 1.610 0.020
POQ O12 P1 deloc 1.510 0.020
POQ O13 P1 deloc 1.510 0.020
POQ O14 P1 single 1.610 0.020
POQ C15 O14 single 1.426 0.020
POQ C16 C15 single 1.513 0.020
POQ H151 C15 single 1.092 0.020
POQ H152 C15 single 1.092 0.020
POQ H161 C16 single 1.059 0.020
POQ H162 C16 single 1.059 0.020
POQ H163 C16 single 1.059 0.020
POQ O31 P3 single 1.610 0.020
POQ O32 P3 deloc 1.510 0.020
POQ P3 O33 single 1.610 0.020
POQ O34 P3 deloc 1.510 0.020
POQ O33 C6B single 1.426 0.020
POQ O1B C1B single 1.432 0.020
POQ C1B C2B single 1.524 0.020
POQ C1B O5B single 1.426 0.020
POQ H1B C1B single 1.099 0.020
POQ H3 O1B single 0.967 0.020
POQ C3B C2B single 1.524 0.020
POQ C2B O21 single 1.426 0.020
POQ H2B C2B single 1.099 0.020
POQ O3B C3B single 1.432 0.020
POQ C4B C3B single 1.524 0.020
POQ H3B C3B single 1.099 0.020
POQ H4 O3B single 0.967 0.020
POQ O4B C4B single 1.432 0.020
POQ C5B C4B single 1.524 0.020
POQ H4B C4B single 1.099 0.020
POQ H6 O4B single 0.967 0.020
POQ O5B C5B single 1.426 0.020
POQ C6B C5B single 1.524 0.020
POQ H5B C5B single 1.099 0.020
POQ H6B1 C6B single 1.092 0.020
POQ H6B2 C6B single 1.092 0.020
POQ O21 P2 single 1.610 0.020
POQ O22 P2 deloc 1.510 0.020
POQ P2 O23 deloc 1.510 0.020
POQ O24 P2 single 1.610 0.020
POQ C25 O24 single 1.426 0.020
POQ C26 C25 single 1.513 0.020
POQ H251 C25 single 1.092 0.020
POQ H252 C25 single 1.092 0.020
POQ H261 C26 single 1.059 0.020
POQ H262 C26 single 1.059 0.020
POQ H263 C26 single 1.059 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
POQ O23 P2 O22 119.900 3.000
POQ O23 P2 O24 108.200 3.000
POQ O23 P2 O21 108.200 3.000
POQ O22 P2 O24 108.200 3.000
POQ O22 P2 O21 108.200 3.000
POQ O24 P2 O21 102.600 3.000
POQ P2 O24 C25 120.500 3.000
POQ O24 C25 H251 109.470 3.000
POQ O24 C25 H252 109.470 3.000
POQ O24 C25 C26 109.470 3.000
POQ H251 C25 H252 107.900 3.000
POQ H251 C25 C26 109.470 3.000
POQ H252 C25 C26 109.470 3.000
POQ C25 C26 H263 109.470 3.000
POQ C25 C26 H262 109.470 3.000
POQ C25 C26 H261 109.470 3.000
POQ H263 C26 H262 109.470 3.000
POQ H263 C26 H261 109.470 3.000
POQ H262 C26 H261 109.470 3.000
POQ P2 O21 C2B 120.500 3.000
POQ O21 C2B H2B 109.470 3.000
POQ O21 C2B C3B 109.470 3.000
POQ O21 C2B C1B 109.470 3.000
POQ H2B C2B C3B 108.340 3.000
POQ H2B C2B C1B 108.340 3.000
POQ C3B C2B C1B 111.000 3.000
POQ C2B C3B H3B 108.340 3.000
POQ C2B C3B O3B 109.470 3.000
POQ C2B C3B C4B 111.000 3.000
POQ H3B C3B O3B 109.470 3.000
POQ H3B C3B C4B 108.340 3.000
POQ O3B C3B C4B 109.470 3.000
POQ C3B O3B H4 109.470 3.000
POQ C3B C4B H4B 108.340 3.000
POQ C3B C4B O4B 109.470 3.000
POQ C3B C4B C5B 111.000 3.000
POQ H4B C4B O4B 109.470 3.000
POQ H4B C4B C5B 108.340 3.000
POQ O4B C4B C5B 109.470 3.000
POQ C4B O4B H6 109.470 3.000
POQ C4B C5B H5B 108.340 3.000
POQ C4B C5B O5B 109.470 3.000
POQ C4B C5B C6B 111.000 3.000
POQ H5B C5B O5B 109.470 3.000
POQ H5B C5B C6B 108.340 3.000
POQ O5B C5B C6B 109.470 3.000
POQ C5B O5B C1B 111.800 3.000
POQ O5B C1B H1B 109.470 3.000
POQ O5B C1B O1B 109.470 3.000
POQ O5B C1B C2B 109.470 3.000
POQ H1B C1B O1B 109.470 3.000
POQ H1B C1B C2B 108.340 3.000
POQ O1B C1B C2B 109.470 3.000
POQ C1B O1B H3 109.470 3.000
POQ C5B C6B H6B1 109.470 3.000
POQ C5B C6B H6B2 109.470 3.000
POQ C5B C6B O33 109.470 3.000
POQ H6B1 C6B H6B2 107.900 3.000
POQ H6B1 C6B O33 109.470 3.000
POQ H6B2 C6B O33 109.470 3.000
POQ C6B O33 P3 120.500 3.000
POQ O33 P3 O32 108.200 3.000
POQ O33 P3 O34 108.200 3.000
POQ O33 P3 O31 102.600 3.000
POQ O32 P3 O34 119.900 3.000
POQ O32 P3 O31 108.200 3.000
POQ O34 P3 O31 108.200 3.000
POQ P3 O31 C6 120.500 3.000
POQ O31 C6 H61 109.470 3.000
POQ O31 C6 H62 109.470 3.000
POQ O31 C6 C5 109.470 3.000
POQ H61 C6 H62 107.900 3.000
POQ H61 C6 C5 109.470 3.000
POQ H62 C6 C5 109.470 3.000
POQ C6 C5 H5 108.340 3.000
POQ C6 C5 O5 109.470 3.000
POQ C6 C5 C4 111.000 3.000
POQ H5 C5 O5 109.470 3.000
POQ H5 C5 C4 108.340 3.000
POQ O5 C5 C4 109.470 3.000
POQ C5 O5 C1 111.800 3.000
POQ O5 C1 H1 109.470 3.000
POQ O5 C1 O1 109.470 3.000
POQ O5 C1 C2 109.470 3.000
POQ H1 C1 O1 109.470 3.000
POQ H1 C1 C2 108.340 3.000
POQ O1 C1 C2 109.470 3.000
POQ C1 O1 HO1 109.470 3.000
POQ C5 C4 H7 108.340 3.000
POQ C5 C4 O4 109.470 3.000
POQ C5 C4 C3 111.000 3.000
POQ H7 C4 O4 109.470 3.000
POQ H7 C4 C3 108.340 3.000
POQ O4 C4 C3 109.470 3.000
POQ C4 O4 HO4 109.470 3.000
POQ C4 C3 H8 108.340 3.000
POQ C4 C3 O3 109.470 3.000
POQ C4 C3 C2 111.000 3.000
POQ H8 C3 O3 109.470 3.000
POQ H8 C3 C2 108.340 3.000
POQ O3 C3 C2 109.470 3.000
POQ C3 O3 HO3 109.470 3.000
POQ C3 C2 H2 108.340 3.000
POQ C3 C2 O11 109.470 3.000
POQ C3 C2 C1 111.000 3.000
POQ H2 C2 O11 109.470 3.000
POQ H2 C2 C1 108.340 3.000
POQ O11 C2 C1 109.470 3.000
POQ C2 O11 P1 120.500 3.000
POQ O11 P1 O12 108.200 3.000
POQ O11 P1 O13 108.200 3.000
POQ O11 P1 O14 102.600 3.000
POQ O12 P1 O13 119.900 3.000
POQ O12 P1 O14 108.200 3.000
POQ O13 P1 O14 108.200 3.000
POQ P1 O14 C15 120.500 3.000
POQ O14 C15 H151 109.470 3.000
POQ O14 C15 H152 109.470 3.000
POQ O14 C15 C16 109.470 3.000
POQ H151 C15 H152 107.900 3.000
POQ H151 C15 C16 109.470 3.000
POQ H152 C15 C16 109.470 3.000
POQ C15 C16 H163 109.470 3.000
POQ C15 C16 H162 109.470 3.000
POQ C15 C16 H161 109.470 3.000
POQ H163 C16 H162 109.470 3.000
POQ H163 C16 H161 109.470 3.000
POQ H162 C16 H161 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
POQ var_1 O23 P2 O24 C25 54.978 20.000 1
POQ var_2 P2 O24 C25 C26 -179.987 20.000 1
POQ var_3 O24 C25 C26 H261 60.023 20.000 3
POQ var_4 O23 P2 O21 C2B -54.983 20.000 1
POQ var_5 P2 O21 C2B C3B -120.418 20.000 1
POQ var_6 O21 C2B C3B C4B 180.000 20.000 3
POQ var_7 C2B C3B O3B H4 -179.992 20.000 1
POQ var_8 C2B C3B C4B C5B 60.000 20.000 3
POQ var_9 C3B C4B O4B H6 59.977 20.000 1
POQ var_10 C3B C4B C5B C6B 180.000 20.000 3
POQ var_11 C4B C5B O5B C1B 60.000 20.000 1
POQ var_12 C5B O5B C1B O1B 180.000 20.000 1
POQ var_13 O5B C1B C2B O21 180.000 20.000 3
POQ var_14 O5B C1B O1B H3 -59.968 20.000 1
POQ var_15 C4B C5B C6B O33 -174.866 20.000 3
POQ var_16 C5B C6B O33 P3 -179.984 20.000 1
POQ var_17 C6B O33 P3 O31 -174.978 20.000 1
POQ var_18 O33 P3 O31 C6 174.969 20.000 1
POQ var_19 P3 O31 C6 C5 179.978 20.000 1
POQ var_20 O31 C6 C5 C4 174.738 20.000 3
POQ var_21 C6 C5 O5 C1 180.000 20.000 1
POQ var_22 C5 O5 C1 O1 -60.000 20.000 1
POQ var_23 O5 C1 C2 C3 -60.000 20.000 3
POQ var_24 O5 C1 O1 HO1 -59.696 20.000 1
POQ var_25 C6 C5 C4 C3 180.000 20.000 3
POQ var_26 C5 C4 O4 HO4 -179.969 20.000 1
POQ var_27 C5 C4 C3 C2 -60.000 20.000 3
POQ var_28 C4 C3 O3 HO3 60.077 20.000 1
POQ var_29 C4 C3 C2 O11 -60.000 20.000 3
POQ var_30 C3 C2 O11 P1 -120.213 20.000 1
POQ var_31 C2 O11 P1 O14 175.013 20.000 1
POQ var_32 O11 P1 O14 C15 -174.991 20.000 1
POQ var_33 P1 O14 C15 C16 179.975 20.000 1
POQ var_34 O14 C15 C16 H161 59.989 20.000 3
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
POQ chir_01 C1 O1 C2 O5 negativ
POQ chir_02 C2 C1 C3 O11 negativ
POQ chir_03 C3 C2 O3 C4 negativ
POQ chir_04 C4 C3 O4 C5 positiv
POQ chir_05 C5 C4 O5 C6 negativ
POQ chir_06 C1B O1B C2B O5B negativ
POQ chir_07 C2B C1B C3B O21 negativ
POQ chir_08 C3B C2B O3B C4B negativ
POQ chir_09 C4B C3B O4B C5B positiv
POQ chir_10 C5B C4B O5B C6B positiv
# ------------------------------------------------------
|
