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
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
|
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
SLF SLF 'SULFATE-3-D-GALACTOSYL-BETA-1-1-N-ST' non-polymer 136 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SLF
#
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
SLF O13 O OS 0.000 0.000 0.000 0.000
SLF S S ST 0.000 -0.177 -1.401 0.148
SLF O12 O OS 0.000 0.861 -2.371 0.099
SLF O6 O OH1 0.000 -0.858 -1.592 1.495
SLF HO6 H H 0.000 -0.368 -1.381 2.282
SLF O5 O O2 0.000 -1.174 -1.808 -0.928
SLF C38 C CH1 0.000 -2.170 -0.785 -0.976
SLF H38 H H 0.000 -2.187 -0.241 -0.022
SLF C39 C CH1 0.000 -1.853 0.187 -2.118
SLF H39 H H 0.000 -0.925 0.731 -1.892
SLF O7 O OH1 0.000 -1.696 -0.540 -3.339
SLF HO7 H H 0.000 -1.503 0.077 -4.058
SLF C40 C CH1 0.000 -3.008 1.182 -2.260
SLF H40 H H 0.000 -3.141 1.725 -1.313
SLF C41 C CH2 0.000 -2.684 2.178 -3.376
SLF H411 H H 0.000 -2.553 1.640 -4.316
SLF H412 H H 0.000 -1.764 2.712 -3.131
SLF O9 O OH1 0.000 -3.758 3.112 -3.505
SLF HO9 H H 0.000 -3.554 3.741 -4.211
SLF O8 O O2 0.000 -4.210 0.485 -2.579
SLF C37 C CH1 0.000 -3.544 -1.412 -1.235
SLF H37 H H 0.000 -3.498 -2.041 -2.135
SLF O4 O OH1 0.000 -3.925 -2.209 -0.112
SLF HO4 H H 0.000 -4.792 -2.604 -0.276
SLF C36 C CH1 0.000 -4.571 -0.297 -1.442
SLF H36 H H 0.000 -4.597 0.346 -0.551
SLF O O O2 0.000 -5.862 -0.871 -1.651
SLF C C CH2 0.000 -6.773 0.214 -1.834
SLF H1A H H 0.000 -6.466 0.805 -2.699
SLF H2A H H 0.000 -6.768 0.846 -0.943
SLF C1 C CH1 0.000 -8.181 -0.335 -2.063
SLF H1 H H 0.000 -8.868 0.496 -2.277
SLF C2 C CH1 0.000 -8.165 -1.301 -3.250
SLF H2 H H 0.000 -7.519 -2.159 -3.015
SLF C3 C C1 0.000 -9.565 -1.786 -3.523
SLF H3 H H 0.000 -10.108 -2.320 -2.762
SLF C4 C C1 0.000 -10.122 -1.559 -4.688
SLF H4 H H 0.000 -9.579 -1.025 -5.449
SLF C5 C CH2 0.000 -11.522 -2.044 -4.960
SLF H51 H H 0.000 -11.907 -2.559 -4.078
SLF H52 H H 0.000 -11.510 -2.734 -5.806
SLF C6 C CH2 0.000 -12.421 -0.850 -5.288
SLF H61 H H 0.000 -12.034 -0.335 -6.170
SLF H62 H H 0.000 -12.431 -0.160 -4.441
SLF C7 C CH2 0.000 -13.843 -1.342 -5.565
SLF H71 H H 0.000 -14.227 -1.858 -4.682
SLF H72 H H 0.000 -13.830 -2.032 -6.411
SLF C8 C CH2 0.000 -14.741 -0.148 -5.891
SLF H81 H H 0.000 -14.355 0.368 -6.773
SLF H82 H H 0.000 -14.753 0.541 -5.044
SLF C9 C CH2 0.000 -16.163 -0.641 -6.169
SLF H91 H H 0.000 -16.547 -1.157 -5.287
SLF H92 H H 0.000 -16.149 -1.330 -7.016
SLF C10 C CH2 0.000 -17.062 0.553 -6.496
SLF H101 H H 0.000 -16.675 1.068 -7.377
SLF H102 H H 0.000 -17.072 1.242 -5.648
SLF C11 C CH2 0.000 -18.484 0.061 -6.772
SLF H111 H H 0.000 -18.868 -0.453 -5.889
SLF H112 H H 0.000 -18.470 -0.630 -7.618
SLF C12 C CH2 0.000 -19.382 1.255 -7.101
SLF H121 H H 0.000 -18.995 1.768 -7.984
SLF H122 H H 0.000 -19.392 1.945 -6.255
SLF C13 C CH2 0.000 -20.804 0.763 -7.378
SLF H131 H H 0.000 -21.188 0.248 -6.495
SLF H132 H H 0.000 -20.791 0.073 -8.224
SLF C14 C CH2 0.000 -21.702 1.956 -7.706
SLF H141 H H 0.000 -21.315 2.470 -8.588
SLF H142 H H 0.000 -21.713 2.645 -6.859
SLF C15 C CH2 0.000 -23.124 1.463 -7.982
SLF H151 H H 0.000 -23.508 0.947 -7.100
SLF H152 H H 0.000 -23.111 0.773 -8.829
SLF C16 C CH2 0.000 -24.023 2.657 -8.309
SLF H161 H H 0.000 -23.636 3.173 -9.191
SLF H162 H H 0.000 -24.033 3.347 -7.462
SLF C17 C CH3 0.000 -25.445 2.165 -8.586
SLF H173 H H 0.000 -25.437 1.495 -9.408
SLF H172 H H 0.000 -25.822 1.665 -7.731
SLF H171 H H 0.000 -26.071 2.990 -8.814
SLF O1 O OH1 0.000 -7.660 -0.628 -4.405
SLF HO1 H H 0.000 -8.172 0.178 -4.557
SLF N N NH1 0.000 -8.632 -1.044 -0.864
SLF HN H H 0.000 -8.447 -2.032 -0.762
SLF C18 C C 0.000 -9.293 -0.379 0.103
SLF O2 O O 0.000 -9.517 0.806 -0.020
SLF C19 C CH2 0.000 -9.756 -1.108 1.338
SLF H191 H H 0.000 -8.893 -1.535 1.853
SLF H192 H H 0.000 -10.441 -1.909 1.052
SLF C20 C CH2 0.000 -10.474 -0.130 2.269
SLF H201 H H 0.000 -11.336 0.297 1.752
SLF H202 H H 0.000 -9.788 0.671 2.553
SLF C21 C CH2 0.000 -10.943 -0.871 3.523
SLF H211 H H 0.000 -10.080 -1.297 4.038
SLF H212 H H 0.000 -11.627 -1.672 3.237
SLF C22 C CH2 0.000 -11.662 0.107 4.454
SLF H221 H H 0.000 -12.524 0.533 3.938
SLF H222 H H 0.000 -10.976 0.908 4.739
SLF C23 C CH2 0.000 -12.131 -0.633 5.708
SLF H231 H H 0.000 -11.268 -1.060 6.222
SLF H232 H H 0.000 -12.815 -1.435 5.421
SLF C24 C CH2 0.000 -12.850 0.344 6.639
SLF H241 H H 0.000 -13.712 0.771 6.122
SLF H242 H H 0.000 -12.164 1.145 6.923
SLF C25 C CH2 0.000 -13.320 -0.396 7.893
SLF H251 H H 0.000 -12.457 -0.823 8.407
SLF H252 H H 0.000 -14.004 -1.197 7.606
SLF C26 C CH2 0.000 -14.038 0.583 8.824
SLF H261 H H 0.000 -14.901 1.009 8.307
SLF H262 H H 0.000 -13.353 1.384 9.107
SLF C27 C CH2 0.000 -14.507 -0.157 10.078
SLF H271 H H 0.000 -13.643 -0.583 10.592
SLF H272 H H 0.000 -15.191 -0.959 9.792
SLF C28 C CH2 0.000 -15.226 0.820 11.010
SLF H281 H H 0.000 -16.089 1.247 10.493
SLF H282 H H 0.000 -14.541 1.622 11.294
SLF C29 C CH2 0.000 -15.696 0.080 12.263
SLF H291 H H 0.000 -14.832 -0.346 12.777
SLF H292 H H 0.000 -16.380 -0.721 11.976
SLF C30 C CH2 0.000 -16.414 1.058 13.194
SLF H301 H H 0.000 -17.277 1.484 12.677
SLF H302 H H 0.000 -15.729 1.859 13.477
SLF C31 C CH2 0.000 -16.884 0.318 14.448
SLF H311 H H 0.000 -16.020 -0.108 14.963
SLF H312 H H 0.000 -17.568 -0.484 14.162
SLF C32 C CH2 0.000 -17.602 1.295 15.380
SLF H321 H H 0.000 -18.464 1.722 14.863
SLF H322 H H 0.000 -16.917 2.097 15.664
SLF C33 C CH2 0.000 -18.072 0.556 16.633
SLF H331 H H 0.000 -17.208 0.129 17.147
SLF H332 H H 0.000 -18.756 -0.246 16.347
SLF C34 C CH2 0.000 -18.790 1.534 17.564
SLF H341 H H 0.000 -19.652 1.961 17.047
SLF H342 H H 0.000 -18.105 2.335 17.848
SLF C35 C CH3 0.000 -19.260 0.793 18.818
SLF H353 H H 0.000 -19.927 0.015 18.544
SLF H352 H H 0.000 -18.425 0.377 19.321
SLF H351 H H 0.000 -19.759 1.469 19.466
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
SLF O13 n/a S START
SLF S O13 O5 .
SLF O12 S . .
SLF O6 S HO6 .
SLF HO6 O6 . .
SLF O5 S C38 .
SLF C38 O5 C37 .
SLF H38 C38 . .
SLF C39 C38 C40 .
SLF H39 C39 . .
SLF O7 C39 HO7 .
SLF HO7 O7 . .
SLF C40 C39 O8 .
SLF H40 C40 . .
SLF C41 C40 O9 .
SLF H411 C41 . .
SLF H412 C41 . .
SLF O9 C41 HO9 .
SLF HO9 O9 . .
SLF O8 C40 . .
SLF C37 C38 C36 .
SLF H37 C37 . .
SLF O4 C37 HO4 .
SLF HO4 O4 . .
SLF C36 C37 O .
SLF H36 C36 . .
SLF O C36 C .
SLF C O C1 .
SLF H1A C . .
SLF H2A C . .
SLF C1 C N .
SLF H1 C1 . .
SLF C2 C1 O1 .
SLF H2 C2 . .
SLF C3 C2 C4 .
SLF H3 C3 . .
SLF C4 C3 C5 .
SLF H4 C4 . .
SLF C5 C4 C6 .
SLF H51 C5 . .
SLF H52 C5 . .
SLF C6 C5 C7 .
SLF H61 C6 . .
SLF H62 C6 . .
SLF C7 C6 C8 .
SLF H71 C7 . .
SLF H72 C7 . .
SLF C8 C7 C9 .
SLF H81 C8 . .
SLF H82 C8 . .
SLF C9 C8 C10 .
SLF H91 C9 . .
SLF H92 C9 . .
SLF C10 C9 C11 .
SLF H101 C10 . .
SLF H102 C10 . .
SLF C11 C10 C12 .
SLF H111 C11 . .
SLF H112 C11 . .
SLF C12 C11 C13 .
SLF H121 C12 . .
SLF H122 C12 . .
SLF C13 C12 C14 .
SLF H131 C13 . .
SLF H132 C13 . .
SLF C14 C13 C15 .
SLF H141 C14 . .
SLF H142 C14 . .
SLF C15 C14 C16 .
SLF H151 C15 . .
SLF H152 C15 . .
SLF C16 C15 C17 .
SLF H161 C16 . .
SLF H162 C16 . .
SLF C17 C16 H171 .
SLF H173 C17 . .
SLF H172 C17 . .
SLF H171 C17 . .
SLF O1 C2 HO1 .
SLF HO1 O1 . .
SLF N C1 C18 .
SLF HN N . .
SLF C18 N C19 .
SLF O2 C18 . .
SLF C19 C18 C20 .
SLF H191 C19 . .
SLF H192 C19 . .
SLF C20 C19 C21 .
SLF H201 C20 . .
SLF H202 C20 . .
SLF C21 C20 C22 .
SLF H211 C21 . .
SLF H212 C21 . .
SLF C22 C21 C23 .
SLF H221 C22 . .
SLF H222 C22 . .
SLF C23 C22 C24 .
SLF H231 C23 . .
SLF H232 C23 . .
SLF C24 C23 C25 .
SLF H241 C24 . .
SLF H242 C24 . .
SLF C25 C24 C26 .
SLF H251 C25 . .
SLF H252 C25 . .
SLF C26 C25 C27 .
SLF H261 C26 . .
SLF H262 C26 . .
SLF C27 C26 C28 .
SLF H271 C27 . .
SLF H272 C27 . .
SLF C28 C27 C29 .
SLF H281 C28 . .
SLF H282 C28 . .
SLF C29 C28 C30 .
SLF H291 C29 . .
SLF H292 C29 . .
SLF C30 C29 C31 .
SLF H301 C30 . .
SLF H302 C30 . .
SLF C31 C30 C32 .
SLF H311 C31 . .
SLF H312 C31 . .
SLF C32 C31 C33 .
SLF H321 C32 . .
SLF H322 C32 . .
SLF C33 C32 C34 .
SLF H331 C33 . .
SLF H332 C33 . .
SLF C34 C33 C35 .
SLF H341 C34 . .
SLF H342 C34 . .
SLF C35 C34 H351 .
SLF H353 C35 . .
SLF H352 C35 . .
SLF H351 C35 . END
SLF C36 O8 . 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
SLF C35 C34 single 1.513 0.020
SLF H351 C35 single 1.059 0.020
SLF H352 C35 single 1.059 0.020
SLF H353 C35 single 1.059 0.020
SLF C34 C33 single 1.524 0.020
SLF H341 C34 single 1.092 0.020
SLF H342 C34 single 1.092 0.020
SLF C33 C32 single 1.524 0.020
SLF H331 C33 single 1.092 0.020
SLF H332 C33 single 1.092 0.020
SLF C32 C31 single 1.524 0.020
SLF H321 C32 single 1.092 0.020
SLF H322 C32 single 1.092 0.020
SLF C31 C30 single 1.524 0.020
SLF H311 C31 single 1.092 0.020
SLF H312 C31 single 1.092 0.020
SLF C30 C29 single 1.524 0.020
SLF H301 C30 single 1.092 0.020
SLF H302 C30 single 1.092 0.020
SLF C29 C28 single 1.524 0.020
SLF H291 C29 single 1.092 0.020
SLF H292 C29 single 1.092 0.020
SLF C28 C27 single 1.524 0.020
SLF H281 C28 single 1.092 0.020
SLF H282 C28 single 1.092 0.020
SLF C27 C26 single 1.524 0.020
SLF H271 C27 single 1.092 0.020
SLF H272 C27 single 1.092 0.020
SLF C26 C25 single 1.524 0.020
SLF H261 C26 single 1.092 0.020
SLF H262 C26 single 1.092 0.020
SLF C25 C24 single 1.524 0.020
SLF H251 C25 single 1.092 0.020
SLF H252 C25 single 1.092 0.020
SLF C24 C23 single 1.524 0.020
SLF H241 C24 single 1.092 0.020
SLF H242 C24 single 1.092 0.020
SLF C23 C22 single 1.524 0.020
SLF H231 C23 single 1.092 0.020
SLF H232 C23 single 1.092 0.020
SLF C22 C21 single 1.524 0.020
SLF H221 C22 single 1.092 0.020
SLF H222 C22 single 1.092 0.020
SLF C21 C20 single 1.524 0.020
SLF H211 C21 single 1.092 0.020
SLF H212 C21 single 1.092 0.020
SLF C20 C19 single 1.524 0.020
SLF H201 C20 single 1.092 0.020
SLF H202 C20 single 1.092 0.020
SLF C19 C18 single 1.510 0.020
SLF H191 C19 single 1.092 0.020
SLF H192 C19 single 1.092 0.020
SLF O2 C18 double 1.220 0.020
SLF C18 N single 1.330 0.020
SLF N C1 single 1.450 0.020
SLF HN N single 1.010 0.020
SLF C1 C single 1.524 0.020
SLF C2 C1 single 1.524 0.020
SLF H1 C1 single 1.099 0.020
SLF C O single 1.426 0.020
SLF H1A C single 1.092 0.020
SLF H2A C single 1.092 0.020
SLF O C36 single 1.426 0.020
SLF C36 O8 single 1.426 0.020
SLF C36 C37 single 1.524 0.020
SLF H36 C36 single 1.099 0.020
SLF O8 C40 single 1.426 0.020
SLF C41 C40 single 1.524 0.020
SLF C40 C39 single 1.524 0.020
SLF H40 C40 single 1.099 0.020
SLF O9 C41 single 1.432 0.020
SLF H411 C41 single 1.092 0.020
SLF H412 C41 single 1.092 0.020
SLF HO9 O9 single 0.967 0.020
SLF O7 C39 single 1.432 0.020
SLF C39 C38 single 1.524 0.020
SLF H39 C39 single 1.099 0.020
SLF HO7 O7 single 0.967 0.020
SLF C38 O5 single 1.426 0.020
SLF C37 C38 single 1.524 0.020
SLF H38 C38 single 1.099 0.020
SLF O5 S single 1.535 0.020
SLF O6 S single 1.635 0.020
SLF O12 S double 1.436 0.020
SLF S O13 double 1.436 0.020
SLF HO6 O6 single 0.967 0.020
SLF O4 C37 single 1.432 0.020
SLF H37 C37 single 1.099 0.020
SLF HO4 O4 single 0.967 0.020
SLF O1 C2 single 1.432 0.020
SLF C3 C2 single 1.510 0.020
SLF H2 C2 single 1.099 0.020
SLF HO1 O1 single 0.967 0.020
SLF C4 C3 double 1.330 0.020
SLF H3 C3 single 1.077 0.020
SLF C5 C4 single 1.510 0.020
SLF H4 C4 single 1.077 0.020
SLF C6 C5 single 1.524 0.020
SLF H51 C5 single 1.092 0.020
SLF H52 C5 single 1.092 0.020
SLF C7 C6 single 1.524 0.020
SLF H61 C6 single 1.092 0.020
SLF H62 C6 single 1.092 0.020
SLF C8 C7 single 1.524 0.020
SLF H71 C7 single 1.092 0.020
SLF H72 C7 single 1.092 0.020
SLF C9 C8 single 1.524 0.020
SLF H81 C8 single 1.092 0.020
SLF H82 C8 single 1.092 0.020
SLF C10 C9 single 1.524 0.020
SLF H91 C9 single 1.092 0.020
SLF H92 C9 single 1.092 0.020
SLF C11 C10 single 1.524 0.020
SLF H101 C10 single 1.092 0.020
SLF H102 C10 single 1.092 0.020
SLF C12 C11 single 1.524 0.020
SLF H111 C11 single 1.092 0.020
SLF H112 C11 single 1.092 0.020
SLF C13 C12 single 1.524 0.020
SLF H121 C12 single 1.092 0.020
SLF H122 C12 single 1.092 0.020
SLF C14 C13 single 1.524 0.020
SLF H131 C13 single 1.092 0.020
SLF H132 C13 single 1.092 0.020
SLF C15 C14 single 1.524 0.020
SLF H141 C14 single 1.092 0.020
SLF H142 C14 single 1.092 0.020
SLF C16 C15 single 1.524 0.020
SLF H151 C15 single 1.092 0.020
SLF H152 C15 single 1.092 0.020
SLF C17 C16 single 1.513 0.020
SLF H161 C16 single 1.092 0.020
SLF H162 C16 single 1.092 0.020
SLF H171 C17 single 1.059 0.020
SLF H172 C17 single 1.059 0.020
SLF H173 C17 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
SLF O13 S O12 109.500 3.000
SLF O13 S O6 109.500 3.000
SLF O13 S O5 109.500 3.000
SLF O12 S O6 109.500 3.000
SLF O12 S O5 109.500 3.000
SLF O6 S O5 109.500 3.000
SLF S O6 HO6 120.000 3.000
SLF S O5 C38 120.000 3.000
SLF O5 C38 H38 109.470 3.000
SLF O5 C38 C39 109.470 3.000
SLF O5 C38 C37 109.470 3.000
SLF H38 C38 C39 108.340 3.000
SLF H38 C38 C37 108.340 3.000
SLF C39 C38 C37 111.000 3.000
SLF C38 C39 H39 108.340 3.000
SLF C38 C39 O7 109.470 3.000
SLF C38 C39 C40 111.000 3.000
SLF H39 C39 O7 109.470 3.000
SLF H39 C39 C40 108.340 3.000
SLF O7 C39 C40 109.470 3.000
SLF C39 O7 HO7 109.470 3.000
SLF C39 C40 H40 108.340 3.000
SLF C39 C40 C41 111.000 3.000
SLF C39 C40 O8 109.470 3.000
SLF H40 C40 C41 108.340 3.000
SLF H40 C40 O8 109.470 3.000
SLF C41 C40 O8 109.470 3.000
SLF C40 C41 H411 109.470 3.000
SLF C40 C41 H412 109.470 3.000
SLF C40 C41 O9 109.470 3.000
SLF H411 C41 H412 107.900 3.000
SLF H411 C41 O9 109.470 3.000
SLF H412 C41 O9 109.470 3.000
SLF C41 O9 HO9 109.470 3.000
SLF C40 O8 C36 111.800 3.000
SLF C38 C37 H37 108.340 3.000
SLF C38 C37 O4 109.470 3.000
SLF C38 C37 C36 111.000 3.000
SLF H37 C37 O4 109.470 3.000
SLF H37 C37 C36 108.340 3.000
SLF O4 C37 C36 109.470 3.000
SLF C37 O4 HO4 109.470 3.000
SLF C37 C36 H36 108.340 3.000
SLF C37 C36 O 109.470 3.000
SLF C37 C36 O8 109.470 3.000
SLF H36 C36 O 109.470 3.000
SLF H36 C36 O8 109.470 3.000
SLF O C36 O8 109.470 3.000
SLF C36 O C 111.800 3.000
SLF O C H1A 109.470 3.000
SLF O C H2A 109.470 3.000
SLF O C C1 109.470 3.000
SLF H1A C H2A 107.900 3.000
SLF H1A C C1 109.470 3.000
SLF H2A C C1 109.470 3.000
SLF C C1 H1 108.340 3.000
SLF C C1 C2 111.000 3.000
SLF C C1 N 110.000 3.000
SLF H1 C1 C2 108.340 3.000
SLF H1 C1 N 108.550 3.000
SLF C2 C1 N 110.000 3.000
SLF C1 C2 H2 108.340 3.000
SLF C1 C2 C3 109.470 3.000
SLF C1 C2 O1 109.470 3.000
SLF H2 C2 C3 108.810 3.000
SLF H2 C2 O1 109.470 3.000
SLF C3 C2 O1 109.470 3.000
SLF C2 C3 H3 120.000 3.000
SLF C2 C3 C4 120.000 3.000
SLF H3 C3 C4 120.000 3.000
SLF C3 C4 H4 120.000 3.000
SLF C3 C4 C5 120.000 3.000
SLF H4 C4 C5 120.000 3.000
SLF C4 C5 H51 109.470 3.000
SLF C4 C5 H52 109.470 3.000
SLF C4 C5 C6 109.470 3.000
SLF H51 C5 H52 107.900 3.000
SLF H51 C5 C6 109.470 3.000
SLF H52 C5 C6 109.470 3.000
SLF C5 C6 H61 109.470 3.000
SLF C5 C6 H62 109.470 3.000
SLF C5 C6 C7 111.000 3.000
SLF H61 C6 H62 107.900 3.000
SLF H61 C6 C7 109.470 3.000
SLF H62 C6 C7 109.470 3.000
SLF C6 C7 H71 109.470 3.000
SLF C6 C7 H72 109.470 3.000
SLF C6 C7 C8 111.000 3.000
SLF H71 C7 H72 107.900 3.000
SLF H71 C7 C8 109.470 3.000
SLF H72 C7 C8 109.470 3.000
SLF C7 C8 H81 109.470 3.000
SLF C7 C8 H82 109.470 3.000
SLF C7 C8 C9 111.000 3.000
SLF H81 C8 H82 107.900 3.000
SLF H81 C8 C9 109.470 3.000
SLF H82 C8 C9 109.470 3.000
SLF C8 C9 H91 109.470 3.000
SLF C8 C9 H92 109.470 3.000
SLF C8 C9 C10 111.000 3.000
SLF H91 C9 H92 107.900 3.000
SLF H91 C9 C10 109.470 3.000
SLF H92 C9 C10 109.470 3.000
SLF C9 C10 H101 109.470 3.000
SLF C9 C10 H102 109.470 3.000
SLF C9 C10 C11 111.000 3.000
SLF H101 C10 H102 107.900 3.000
SLF H101 C10 C11 109.470 3.000
SLF H102 C10 C11 109.470 3.000
SLF C10 C11 H111 109.470 3.000
SLF C10 C11 H112 109.470 3.000
SLF C10 C11 C12 111.000 3.000
SLF H111 C11 H112 107.900 3.000
SLF H111 C11 C12 109.470 3.000
SLF H112 C11 C12 109.470 3.000
SLF C11 C12 H121 109.470 3.000
SLF C11 C12 H122 109.470 3.000
SLF C11 C12 C13 111.000 3.000
SLF H121 C12 H122 107.900 3.000
SLF H121 C12 C13 109.470 3.000
SLF H122 C12 C13 109.470 3.000
SLF C12 C13 H131 109.470 3.000
SLF C12 C13 H132 109.470 3.000
SLF C12 C13 C14 111.000 3.000
SLF H131 C13 H132 107.900 3.000
SLF H131 C13 C14 109.470 3.000
SLF H132 C13 C14 109.470 3.000
SLF C13 C14 H141 109.470 3.000
SLF C13 C14 H142 109.470 3.000
SLF C13 C14 C15 111.000 3.000
SLF H141 C14 H142 107.900 3.000
SLF H141 C14 C15 109.470 3.000
SLF H142 C14 C15 109.470 3.000
SLF C14 C15 H151 109.470 3.000
SLF C14 C15 H152 109.470 3.000
SLF C14 C15 C16 111.000 3.000
SLF H151 C15 H152 107.900 3.000
SLF H151 C15 C16 109.470 3.000
SLF H152 C15 C16 109.470 3.000
SLF C15 C16 H161 109.470 3.000
SLF C15 C16 H162 109.470 3.000
SLF C15 C16 C17 111.000 3.000
SLF H161 C16 H162 107.900 3.000
SLF H161 C16 C17 109.470 3.000
SLF H162 C16 C17 109.470 3.000
SLF C16 C17 H173 109.470 3.000
SLF C16 C17 H172 109.470 3.000
SLF C16 C17 H171 109.470 3.000
SLF H173 C17 H172 109.470 3.000
SLF H173 C17 H171 109.470 3.000
SLF H172 C17 H171 109.470 3.000
SLF C2 O1 HO1 109.470 3.000
SLF C1 N HN 118.500 3.000
SLF C1 N C18 121.500 3.000
SLF HN N C18 120.000 3.000
SLF N C18 O2 123.000 3.000
SLF N C18 C19 116.500 3.000
SLF O2 C18 C19 120.500 3.000
SLF C18 C19 H191 109.470 3.000
SLF C18 C19 H192 109.470 3.000
SLF C18 C19 C20 109.470 3.000
SLF H191 C19 H192 107.900 3.000
SLF H191 C19 C20 109.470 3.000
SLF H192 C19 C20 109.470 3.000
SLF C19 C20 H201 109.470 3.000
SLF C19 C20 H202 109.470 3.000
SLF C19 C20 C21 111.000 3.000
SLF H201 C20 H202 107.900 3.000
SLF H201 C20 C21 109.470 3.000
SLF H202 C20 C21 109.470 3.000
SLF C20 C21 H211 109.470 3.000
SLF C20 C21 H212 109.470 3.000
SLF C20 C21 C22 111.000 3.000
SLF H211 C21 H212 107.900 3.000
SLF H211 C21 C22 109.470 3.000
SLF H212 C21 C22 109.470 3.000
SLF C21 C22 H221 109.470 3.000
SLF C21 C22 H222 109.470 3.000
SLF C21 C22 C23 111.000 3.000
SLF H221 C22 H222 107.900 3.000
SLF H221 C22 C23 109.470 3.000
SLF H222 C22 C23 109.470 3.000
SLF C22 C23 H231 109.470 3.000
SLF C22 C23 H232 109.470 3.000
SLF C22 C23 C24 111.000 3.000
SLF H231 C23 H232 107.900 3.000
SLF H231 C23 C24 109.470 3.000
SLF H232 C23 C24 109.470 3.000
SLF C23 C24 H241 109.470 3.000
SLF C23 C24 H242 109.470 3.000
SLF C23 C24 C25 111.000 3.000
SLF H241 C24 H242 107.900 3.000
SLF H241 C24 C25 109.470 3.000
SLF H242 C24 C25 109.470 3.000
SLF C24 C25 H251 109.470 3.000
SLF C24 C25 H252 109.470 3.000
SLF C24 C25 C26 111.000 3.000
SLF H251 C25 H252 107.900 3.000
SLF H251 C25 C26 109.470 3.000
SLF H252 C25 C26 109.470 3.000
SLF C25 C26 H261 109.470 3.000
SLF C25 C26 H262 109.470 3.000
SLF C25 C26 C27 111.000 3.000
SLF H261 C26 H262 107.900 3.000
SLF H261 C26 C27 109.470 3.000
SLF H262 C26 C27 109.470 3.000
SLF C26 C27 H271 109.470 3.000
SLF C26 C27 H272 109.470 3.000
SLF C26 C27 C28 111.000 3.000
SLF H271 C27 H272 107.900 3.000
SLF H271 C27 C28 109.470 3.000
SLF H272 C27 C28 109.470 3.000
SLF C27 C28 H281 109.470 3.000
SLF C27 C28 H282 109.470 3.000
SLF C27 C28 C29 111.000 3.000
SLF H281 C28 H282 107.900 3.000
SLF H281 C28 C29 109.470 3.000
SLF H282 C28 C29 109.470 3.000
SLF C28 C29 H291 109.470 3.000
SLF C28 C29 H292 109.470 3.000
SLF C28 C29 C30 111.000 3.000
SLF H291 C29 H292 107.900 3.000
SLF H291 C29 C30 109.470 3.000
SLF H292 C29 C30 109.470 3.000
SLF C29 C30 H301 109.470 3.000
SLF C29 C30 H302 109.470 3.000
SLF C29 C30 C31 111.000 3.000
SLF H301 C30 H302 107.900 3.000
SLF H301 C30 C31 109.470 3.000
SLF H302 C30 C31 109.470 3.000
SLF C30 C31 H311 109.470 3.000
SLF C30 C31 H312 109.470 3.000
SLF C30 C31 C32 111.000 3.000
SLF H311 C31 H312 107.900 3.000
SLF H311 C31 C32 109.470 3.000
SLF H312 C31 C32 109.470 3.000
SLF C31 C32 H321 109.470 3.000
SLF C31 C32 H322 109.470 3.000
SLF C31 C32 C33 111.000 3.000
SLF H321 C32 H322 107.900 3.000
SLF H321 C32 C33 109.470 3.000
SLF H322 C32 C33 109.470 3.000
SLF C32 C33 H331 109.470 3.000
SLF C32 C33 H332 109.470 3.000
SLF C32 C33 C34 111.000 3.000
SLF H331 C33 H332 107.900 3.000
SLF H331 C33 C34 109.470 3.000
SLF H332 C33 C34 109.470 3.000
SLF C33 C34 H341 109.470 3.000
SLF C33 C34 H342 109.470 3.000
SLF C33 C34 C35 111.000 3.000
SLF H341 C34 H342 107.900 3.000
SLF H341 C34 C35 109.470 3.000
SLF H342 C34 C35 109.470 3.000
SLF C34 C35 H353 109.470 3.000
SLF C34 C35 H352 109.470 3.000
SLF C34 C35 H351 109.470 3.000
SLF H353 C35 H352 109.470 3.000
SLF H353 C35 H351 109.470 3.000
SLF H352 C35 H351 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
SLF var_1 O13 S O6 HO6 -67.414 20.000 1
SLF var_2 O13 S O5 C38 -40.386 20.000 1
SLF var_3 S O5 C38 C37 -142.904 20.000 1
SLF var_4 O5 C38 C39 C40 180.000 20.000 3
SLF var_5 C38 C39 O7 HO7 179.579 20.000 1
SLF var_6 C38 C39 C40 O8 -60.000 20.000 3
SLF var_7 C39 C40 C41 O9 -179.731 20.000 3
SLF var_8 C40 C41 O9 HO9 -179.982 20.000 1
SLF var_9 C39 C40 O8 C36 60.000 20.000 1
SLF var_10 O5 C38 C37 C36 180.000 20.000 3
SLF var_11 C38 C37 O4 HO4 -179.979 20.000 1
SLF var_12 C38 C37 C36 O 180.000 20.000 3
SLF var_13 C37 C36 O8 C40 -60.000 20.000 1
SLF var_14 C37 C36 O C 179.843 20.000 1
SLF var_15 C36 O C C1 -179.982 20.000 1
SLF var_16 O C C1 N 64.094 20.000 3
SLF var_17 C C1 C2 O1 -57.004 20.000 3
SLF var_18 C1 C2 C3 C4 119.986 20.000 1
SLF CONST_1 C2 C3 C4 C5 180.000 0.000 0
SLF var_19 C3 C4 C5 C6 120.040 20.000 1
SLF var_20 C4 C5 C6 C7 -179.998 20.000 3
SLF var_21 C5 C6 C7 C8 179.966 20.000 3
SLF var_22 C6 C7 C8 C9 179.966 20.000 3
SLF var_23 C7 C8 C9 C10 -179.997 20.000 3
SLF var_24 C8 C9 C10 C11 -179.962 20.000 3
SLF var_25 C9 C10 C11 C12 -179.912 20.000 3
SLF var_26 C10 C11 C12 C13 180.000 20.000 3
SLF var_27 C11 C12 C13 C14 179.949 20.000 3
SLF var_28 C12 C13 C14 C15 179.997 20.000 3
SLF var_29 C13 C14 C15 C16 179.959 20.000 3
SLF var_30 C14 C15 C16 C17 180.000 20.000 3
SLF var_31 C15 C16 C17 H171 -179.956 20.000 3
SLF var_32 C1 C2 O1 HO1 -54.105 20.000 1
SLF var_33 C C1 N C18 90.001 20.000 3
SLF CONST_2 C1 N C18 C19 180.000 0.000 0
SLF var_34 N C18 C19 C20 179.995 20.000 3
SLF var_35 C18 C19 C20 C21 -179.983 20.000 3
SLF var_36 C19 C20 C21 C22 -179.979 20.000 3
SLF var_37 C20 C21 C22 C23 179.985 20.000 3
SLF var_38 C21 C22 C23 C24 180.000 20.000 3
SLF var_39 C22 C23 C24 C25 179.990 20.000 3
SLF var_40 C23 C24 C25 C26 179.988 20.000 3
SLF var_41 C24 C25 C26 C27 -179.954 20.000 3
SLF var_42 C25 C26 C27 C28 -179.979 20.000 3
SLF var_43 C26 C27 C28 C29 179.963 20.000 3
SLF var_44 C27 C28 C29 C30 179.990 20.000 3
SLF var_45 C28 C29 C30 C31 -179.973 20.000 3
SLF var_46 C29 C30 C31 C32 180.000 20.000 3
SLF var_47 C30 C31 C32 C33 179.973 20.000 3
SLF var_48 C31 C32 C33 C34 179.988 20.000 3
SLF var_49 C32 C33 C34 C35 179.979 20.000 3
SLF var_50 C33 C34 C35 H351 179.971 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
SLF chir_01 C1 N C C2 negativ
SLF chir_02 C36 O O8 C37 positiv
SLF chir_03 C40 O8 C41 C39 positiv
SLF chir_04 C39 C40 O7 C38 positiv
SLF chir_05 C38 C39 O5 C37 positiv
SLF chir_06 S O5 O6 O12 negativ
SLF chir_07 C37 C36 C38 O4 negativ
SLF chir_08 C2 C1 O1 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
SLF plan-1 C18 0.020
SLF plan-1 C19 0.020
SLF plan-1 O2 0.020
SLF plan-1 N 0.020
SLF plan-1 HN 0.020
SLF plan-2 N 0.020
SLF plan-2 C18 0.020
SLF plan-2 C1 0.020
SLF plan-2 HN 0.020
SLF plan-3 C3 0.020
SLF plan-3 C2 0.020
SLF plan-3 C4 0.020
SLF plan-3 H3 0.020
SLF plan-3 C5 0.020
SLF plan-3 H4 0.020
# ------------------------------------------------------
|
