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
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
1001
1002
1003
1004
1005
1006
1007
1008
1009
1010
1011
1012
1013
1014
1015
1016
1017
1018
1019
1020
1021
1022
1023
1024
1025
1026
1027
1028
1029
1030
1031
1032
1033
1034
1035
1036
1037
1038
1039
1040
1041
1042
1043
1044
1045
1046
1047
1048
1049
1050
1051
1052
1053
1054
1055
1056
1057
1058
1059
1060
1061
1062
1063
1064
1065
1066
1067
1068
1069
1070
1071
1072
1073
1074
1075
1076
1077
1078
1079
1080
1081
1082
1083
1084
1085
1086
1087
1088
1089
1090
1091
1092
1093
1094
1095
1096
1097
1098
1099
1100
1101
1102
1103
1104
1105
1106
1107
1108
1109
1110
1111
1112
1113
1114
1115
1116
1117
1118
1119
1120
1121
1122
1123
1124
1125
1126
1127
1128
1129
1130
1131
1132
1133
1134
1135
1136
1137
1138
1139
1140
1141
1142
1143
1144
1145
1146
1147
1148
1149
1150
1151
1152
1153
1154
1155
1156
1157
1158
1159
1160
1161
1162
1163
1164
1165
1166
1167
1168
1169
1170
1171
1172
1173
1174
1175
1176
1177
1178
1179
1180
1181
1182
1183
1184
1185
1186
1187
1188
1189
1190
1191
1192
1193
1194
1195
1196
1197
1198
1199
1200
1201
1202
1203
1204
1205
1206
1207
1208
1209
1210
1211
1212
1213
1214
1215
1216
1217
1218
1219
1220
1221
1222
1223
1224
1225
1226
1227
1228
1229
1230
1231
1232
1233
1234
1235
1236
1237
1238
1239
1240
1241
1242
1243
1244
1245
1246
1247
1248
1249
1250
1251
1252
1253
1254
1255
1256
1257
1258
1259
1260
1261
1262
1263
1264
1265
1266
1267
1268
1269
1270
1271
1272
1273
1274
1275
1276
1277
1278
1279
1280
1281
1282
1283
1284
1285
1286
1287
1288
1289
1290
1291
1292
1293
1294
1295
1296
1297
1298
1299
1300
1301
1302
1303
1304
1305
1306
1307
1308
1309
1310
1311
1312
1313
1314
1315
1316
1317
1318
1319
1320
1321
1322
1323
1324
1325
1326
1327
1328
1329
1330
1331
1332
1333
1334
1335
1336
1337
1338
1339
1340
1341
1342
1343
1344
1345
1346
1347
1348
1349
1350
1351
1352
1353
1354
1355
1356
1357
1358
1359
1360
1361
1362
1363
1364
1365
1366
1367
1368
1369
1370
1371
1372
1373
1374
1375
1376
1377
1378
1379
1380
1381
1382
1383
1384
1385
1386
1387
1388
1389
1390
1391
1392
1393
1394
1395
1396
1397
1398
1399
1400
1401
1402
1403
1404
1405
1406
1407
1408
1409
1410
1411
1412
1413
1414
1415
1416
1417
1418
1419
1420
1421
1422
1423
1424
1425
1426
1427
1428
1429
1430
1431
1432
1433
1434
1435
1436
1437
1438
1439
1440
1441
1442
1443
1444
1445
1446
1447
1448
1449
1450
|
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
CDL CDL 'CARDIOLIPIN ' non-polymer 256 100 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDL
#
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
CDL OB9 O O -0.500 0.000 0.000 0.000
CDL CB7 C C 0.000 -1.033 -0.497 -0.500
CDL C71 C CH2 0.000 -0.948 -1.782 -1.284
CDL H712 H H 0.000 -1.299 -1.609 -2.303
CDL H711 H H 0.000 -1.573 -2.540 -0.808
CDL C72 C CH2 0.000 0.504 -2.263 -1.317
CDL H722 H H 0.000 0.854 -2.433 -0.297
CDL H721 H H 0.000 1.128 -1.503 -1.793
CDL C73 C CH2 0.000 0.591 -3.568 -2.112
CDL H732 H H 0.000 0.239 -3.396 -3.132
CDL H731 H H 0.000 -0.034 -4.326 -1.636
CDL C74 C CH2 0.000 2.042 -4.049 -2.145
CDL H742 H H 0.000 2.392 -4.220 -1.125
CDL H741 H H 0.000 2.667 -3.289 -2.620
CDL C75 C CH2 0.000 2.129 -5.352 -2.941
CDL H752 H H 0.000 1.779 -5.180 -3.961
CDL H751 H H 0.000 1.503 -6.110 -2.466
CDL C76 C CH2 0.000 3.581 -5.835 -2.974
CDL H762 H H 0.000 3.930 -6.006 -1.953
CDL H761 H H 0.000 4.206 -5.075 -3.448
CDL C77 C CH2 0.000 3.667 -7.139 -3.770
CDL H772 H H 0.000 3.316 -6.966 -4.789
CDL H771 H H 0.000 3.041 -7.897 -3.294
CDL C78 C CH2 0.000 5.119 -7.621 -3.803
CDL H782 H H 0.000 5.469 -7.792 -2.783
CDL H781 H H 0.000 5.744 -6.861 -4.278
CDL C79 C CH2 0.000 5.206 -8.925 -4.599
CDL H792 H H 0.000 4.855 -8.752 -5.619
CDL H791 H H 0.000 4.579 -9.683 -4.124
CDL C80 C CH2 0.000 6.657 -9.407 -4.631
CDL H802 H H 0.000 7.006 -9.578 -3.611
CDL H801 H H 0.000 7.282 -8.647 -5.106
CDL C81 C CH2 0.000 6.744 -10.711 -5.427
CDL H812 H H 0.000 6.393 -10.538 -6.447
CDL H811 H H 0.000 6.118 -11.469 -4.952
CDL C82 C CH2 0.000 8.195 -11.193 -5.461
CDL H822 H H 0.000 8.545 -11.363 -4.440
CDL H821 H H 0.000 8.819 -10.432 -5.935
CDL C83 C CH2 0.000 8.283 -12.496 -6.256
CDL H832 H H 0.000 7.932 -12.323 -7.275
CDL H831 H H 0.000 7.657 -13.254 -5.780
CDL C84 C CH2 0.000 9.734 -12.978 -6.289
CDL H842 H H 0.000 10.084 -13.149 -5.269
CDL H841 H H 0.000 10.359 -12.218 -6.764
CDL C85 C CH2 0.000 9.821 -14.282 -7.085
CDL H852 H H 0.000 9.470 -14.109 -8.105
CDL H851 H H 0.000 9.194 -15.040 -6.610
CDL C86 C CH2 0.000 11.273 -14.764 -7.117
CDL H862 H H 0.000 11.622 -14.935 -6.097
CDL H861 H H 0.000 11.898 -14.004 -7.591
CDL C87 C CH3 0.000 11.359 -16.068 -7.913
CDL H871 H H 0.000 11.020 -15.904 -8.904
CDL H872 H H 0.000 12.364 -16.405 -7.938
CDL H873 H H 0.000 10.753 -16.807 -7.454
CDL OB8 O O2 -0.500 -2.137 0.072 -0.349
CDL CB6 C CH2 0.000 -2.225 1.346 0.428
CDL HB62 H H 0.000 -1.579 2.080 -0.059
CDL HB61 H H 0.000 -1.854 1.150 1.436
CDL CB4 C CH1 0.000 -3.652 1.891 0.505
CDL HB4 H H 0.000 -4.029 2.027 -0.519
CDL OB6 O O2 -0.500 -4.530 0.905 1.208
CDL CB5 C C 0.000 -5.164 0.049 0.552
CDL C51 C CH2 0.000 -5.953 -1.017 1.267
CDL H512 H H 0.000 -6.773 -0.553 1.819
CDL H511 H H 0.000 -5.300 -1.546 1.965
CDL C52 C CH2 0.000 -6.518 -2.006 0.246
CDL H522 H H 0.000 -5.695 -2.522 -0.255
CDL H521 H H 0.000 -7.111 -1.465 -0.495
CDL C53 C CH2 0.000 -7.402 -3.028 0.961
CDL H532 H H 0.000 -8.175 -2.506 1.529
CDL H531 H H 0.000 -6.791 -3.624 1.643
CDL C54 C CH2 0.000 -8.059 -3.947 -0.072
CDL H542 H H 0.000 -7.289 -4.528 -0.583
CDL H541 H H 0.000 -8.603 -3.343 -0.802
CDL C55 C CH2 0.000 -9.032 -4.894 0.634
CDL H552 H H 0.000 -9.752 -4.311 1.213
CDL H551 H H 0.000 -8.476 -5.553 1.304
CDL C56 C CH2 0.000 -9.774 -5.732 -0.410
CDL H562 H H 0.000 -9.062 -6.374 -0.933
CDL H561 H H 0.000 -10.261 -5.070 -1.129
CDL C57 C CH2 0.000 -10.828 -6.596 0.286
CDL H572 H H 0.000 -11.489 -5.958 0.876
CDL H571 H H 0.000 -10.333 -7.313 0.944
CDL C58 C CH2 0.000 -11.646 -7.347 -0.767
CDL H582 H H 0.000 -10.974 -7.919 -1.410
CDL H581 H H 0.000 -12.205 -6.631 -1.372
CDL C59 C CH2 0.000 -12.621 -8.299 -0.071
CDL H592 H H 0.000 -13.236 -7.737 0.635
CDL H591 H H 0.000 -12.060 -9.065 0.468
CDL C60 C CH2 0.000 -13.520 -8.963 -1.116
CDL H602 H H 0.000 -12.912 -9.590 -1.772
CDL H601 H H 0.000 -14.018 -8.194 -1.710
CDL C61 C CH2 0.000 -14.570 -9.826 -0.412
CDL H612 H H 0.000 -15.228 -9.186 0.179
CDL H611 H H 0.000 -14.071 -10.540 0.246
CDL C62 C CH2 0.000 -15.393 -10.580 -1.458
CDL H622 H H 0.000 -14.733 -11.219 -2.049
CDL H621 H H 0.000 -15.890 -9.864 -2.115
CDL C63 C CH2 0.000 -16.443 -11.443 -0.754
CDL H632 H H 0.000 -17.102 -10.803 -0.163
CDL H631 H H 0.000 -15.944 -12.157 -0.095
CDL C64 C CH2 0.000 -17.266 -12.198 -1.799
CDL H642 H H 0.000 -16.605 -12.837 -2.389
CDL H641 H H 0.000 -17.762 -11.482 -2.458
CDL C65 C CH2 0.000 -18.316 -13.060 -1.095
CDL H652 H H 0.000 -18.975 -12.420 -0.505
CDL H651 H H 0.000 -17.818 -13.774 -0.436
CDL C66 C CH2 0.000 -19.140 -13.816 -2.139
CDL H662 H H 0.000 -18.479 -14.455 -2.729
CDL H661 H H 0.000 -19.636 -13.101 -2.798
CDL C67 C CH3 0.000 -20.190 -14.677 -1.436
CDL H671 H H 0.000 -19.710 -15.373 -0.796
CDL H672 H H 0.000 -20.832 -14.059 -0.863
CDL H673 H H 0.000 -20.762 -15.203 -2.158
CDL OB7 O O -0.500 -5.142 0.078 -0.699
CDL CB3 C CH2 0.000 -3.643 3.252 1.204
CDL HB32 H H 0.000 -2.926 3.910 0.708
CDL HB31 H H 0.000 -3.352 3.121 2.248
CDL OB5 O O2 0.000 -4.947 3.831 1.139
CDL PB2 P P 0.000 -5.277 5.313 1.673
CDL OB3 O OP -0.500 -4.429 6.296 0.957
CDL OB4 O OP -0.500 -4.999 5.387 3.128
CDL OB2 O O2 0.000 -6.829 5.648 1.406
CDL CB2 C CH2 0.000 -7.398 6.937 1.637
CDL HB22 H H 0.000 -6.950 7.660 0.951
CDL HB21 H H 0.000 -7.200 7.243 2.666
CDL C1 C CH1 0.000 -8.909 6.878 1.401
CDL H1 H H 0.000 -9.107 6.487 0.394
CDL O1 O OH1 0.000 -9.509 6.019 2.373
CDL H1O1 H H 0.000 -9.335 6.364 3.259
CDL CA2 C CH2 0.000 -9.501 8.284 1.529
CDL HA22 H H 0.000 -8.980 8.960 0.847
CDL HA21 H H 0.000 -9.379 8.638 2.554
CDL OA2 O O2 0.000 -10.890 8.247 1.197
CDL PA1 P P 0.000 -11.855 9.530 1.321
CDL OA3 O OP -0.500 -11.748 10.098 2.686
CDL OA4 O OP -0.500 -11.448 10.552 0.326
CDL OA5 O O2 0.000 -13.377 9.085 1.042
CDL CA3 C CH2 0.000 -14.490 9.966 1.217
CDL HA32 H H 0.000 -14.419 10.787 0.501
CDL HA31 H H 0.000 -14.479 10.367 2.232
CDL CA4 C CH1 0.000 -15.791 9.195 0.985
CDL HA4 H H 0.000 -15.758 8.750 -0.019
CDL OA6 O O2 -0.500 -15.916 8.093 1.988
CDL CA5 C C 0.000 -15.572 6.928 1.687
CDL C11 C CH2 0.000 -15.711 5.818 2.695
CDL H112 H H 0.000 -16.769 5.654 2.912
CDL H111 H H 0.000 -15.191 6.094 3.614
CDL C12 C CH2 0.000 -15.101 4.534 2.127
CDL H122 H H 0.000 -14.029 4.676 1.979
CDL H121 H H 0.000 -15.572 4.300 1.170
CDL C13 C CH2 0.000 -15.334 3.382 3.107
CDL H132 H H 0.000 -16.402 3.295 3.319
CDL H131 H H 0.000 -14.795 3.580 4.036
CDL C14 C CH2 0.000 -14.828 2.077 2.490
CDL H142 H H 0.000 -13.746 2.136 2.354
CDL H141 H H 0.000 -15.308 1.923 1.522
CDL C15 C CH2 0.000 -15.163 0.909 3.420
CDL H152 H H 0.000 -16.236 0.903 3.623
CDL H151 H H 0.000 -14.617 1.023 4.359
CDL C16 C CH2 0.000 -14.762 -0.407 2.751
CDL H162 H H 0.000 -13.707 -0.365 2.472
CDL H161 H H 0.000 -15.368 -0.559 1.855
CDL C17 C CH2 0.000 -14.988 -1.564 3.725
CDL H172 H H 0.000 -16.024 -1.553 4.068
CDL H171 H H 0.000 -14.321 -1.454 4.582
CDL C18 C CH2 0.000 -14.697 -2.890 3.018
CDL H182 H H 0.000 -13.640 -2.933 2.748
CDL H181 H H 0.000 -15.306 -2.960 2.114
CDL C19 C CH2 0.000 -15.035 -4.052 3.954
CDL H192 H H 0.000 -16.108 -4.054 4.158
CDL H191 H H 0.000 -14.488 -3.933 4.892
CDL C20 C CH2 0.000 -14.637 -5.373 3.293
CDL H202 H H 0.000 -13.581 -5.336 3.015
CDL H201 H H 0.000 -15.243 -5.529 2.398
CDL C21 C CH2 0.000 -14.867 -6.524 4.274
CDL H212 H H 0.000 -15.934 -6.611 4.489
CDL H211 H H 0.000 -14.325 -6.326 5.201
CDL C22 C CH2 0.000 -14.362 -7.829 3.656
CDL H222 H H 0.000 -13.316 -7.713 3.365
CDL H221 H H 0.000 -14.959 -8.069 2.774
CDL C23 C CH2 0.000 -14.484 -8.960 4.680
CDL H232 H H 0.000 -15.516 -9.020 5.032
CDL H231 H H 0.000 -13.823 -8.757 5.526
CDL C24 C CH2 0.000 -14.088 -10.285 4.027
CDL H242 H H 0.000 -13.032 -10.252 3.749
CDL H241 H H 0.000 -14.694 -10.445 3.133
CDL C25 C CH2 0.000 -14.321 -11.430 5.014
CDL H252 H H 0.000 -15.358 -11.410 5.356
CDL H251 H H 0.000 -13.655 -11.313 5.871
CDL C26 C CH2 0.000 -14.037 -12.765 4.323
CDL H262 H H 0.000 -13.027 -12.751 3.907
CDL H261 H H 0.000 -14.758 -12.918 3.518
CDL C27 C CH3 0.000 -14.156 -13.902 5.340
CDL H271 H H 0.000 -15.136 -13.917 5.745
CDL H272 H H 0.000 -13.959 -14.829 4.864
CDL H273 H H 0.000 -13.456 -13.755 6.123
CDL OA7 O O -0.500 -15.111 6.686 0.549
CDL CA6 C CH2 0.000 -16.974 10.163 1.049
CDL HA62 H H 0.000 -16.782 10.973 0.343
CDL HA61 H H 0.000 -17.021 10.567 2.062
CDL OA8 O O2 -0.500 -18.274 9.503 0.712
CDL CA7 C C 0.000 -19.335 10.165 0.721
CDL OA9 O O -0.500 -19.311 11.382 1.012
CDL C31 C CH2 0.000 -20.643 9.499 0.382
CDL H312 H H 0.000 -20.832 8.688 1.089
CDL H311 H H 0.000 -20.593 9.094 -0.631
CDL C32 C CH2 0.000 -21.775 10.524 0.467
CDL H322 H H 0.000 -21.585 11.335 -0.239
CDL H321 H H 0.000 -21.823 10.929 1.480
CDL C33 C CH2 0.000 -23.104 9.847 0.123
CDL H332 H H 0.000 -23.292 9.036 0.830
CDL H331 H H 0.000 -23.053 9.442 -0.890
CDL C34 C CH2 0.000 -24.236 10.873 0.208
CDL H342 H H 0.000 -24.046 11.684 -0.498
CDL H341 H H 0.000 -24.285 11.278 1.221
CDL C35 C CH2 0.000 -25.564 10.196 -0.137
CDL H352 H H 0.000 -25.752 9.384 0.569
CDL H351 H H 0.000 -25.513 9.791 -1.150
CDL C36 C CH2 0.000 -26.697 11.221 -0.052
CDL H362 H H 0.000 -26.506 12.032 -0.758
CDL H361 H H 0.000 -26.745 11.626 0.961
CDL C37 C CH2 0.000 -28.024 10.544 -0.396
CDL H372 H H 0.000 -28.212 9.732 0.310
CDL H371 H H 0.000 -27.974 10.139 -1.409
CDL C38 C CH2 0.000 -29.157 11.569 -0.311
CDL H382 H H 0.000 -28.967 12.380 -1.017
CDL H381 H H 0.000 -29.206 11.973 0.702
CDL C39 C CH2 0.000 -30.485 10.892 -0.656
CDL H392 H H 0.000 -30.672 10.080 0.051
CDL H391 H H 0.000 -30.434 10.487 -1.668
CDL C40 C CH2 0.000 -31.618 11.917 -0.570
CDL H402 H H 0.000 -31.427 12.728 -1.276
CDL H401 H H 0.000 -31.666 12.321 0.443
CDL C41 C CH2 0.000 -32.945 11.240 -0.915
CDL H412 H H 0.000 -33.133 10.428 -0.209
CDL H411 H H 0.000 -32.894 10.835 -1.928
CDL C42 C CH2 0.000 -34.078 12.265 -0.830
CDL H422 H H 0.000 -33.887 13.076 -1.535
CDL H421 H H 0.000 -34.126 12.669 0.184
CDL C43 C CH2 0.000 -35.406 11.589 -1.175
CDL H432 H H 0.000 -35.594 10.777 -0.469
CDL H431 H H 0.000 -35.355 11.184 -2.188
CDL C44 C CH2 0.000 -36.538 12.613 -1.090
CDL H442 H H 0.000 -36.348 13.424 -1.796
CDL H441 H H 0.000 -36.586 13.018 -0.077
CDL C45 C CH2 0.000 -37.866 11.937 -1.434
CDL H452 H H 0.000 -38.054 11.125 -0.728
CDL H451 H H 0.000 -37.815 11.532 -2.447
CDL C46 C CH2 0.000 -38.999 12.962 -1.349
CDL H462 H H 0.000 -38.809 13.773 -2.055
CDL H461 H H 0.000 -39.048 13.366 -0.336
CDL C47 C CH3 0.000 -40.327 12.285 -1.693
CDL H471 H H 0.000 -40.514 11.497 -1.009
CDL H472 H H 0.000 -41.114 12.993 -1.636
CDL H473 H H 0.000 -40.282 11.891 -2.677
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
CDL OB9 n/a CB7 START
CDL CB7 OB9 OB8 .
CDL C71 CB7 C72 .
CDL H712 C71 . .
CDL H711 C71 . .
CDL C72 C71 C73 .
CDL H722 C72 . .
CDL H721 C72 . .
CDL C73 C72 C74 .
CDL H732 C73 . .
CDL H731 C73 . .
CDL C74 C73 C75 .
CDL H742 C74 . .
CDL H741 C74 . .
CDL C75 C74 C76 .
CDL H752 C75 . .
CDL H751 C75 . .
CDL C76 C75 C77 .
CDL H762 C76 . .
CDL H761 C76 . .
CDL C77 C76 C78 .
CDL H772 C77 . .
CDL H771 C77 . .
CDL C78 C77 C79 .
CDL H782 C78 . .
CDL H781 C78 . .
CDL C79 C78 C80 .
CDL H792 C79 . .
CDL H791 C79 . .
CDL C80 C79 C81 .
CDL H802 C80 . .
CDL H801 C80 . .
CDL C81 C80 C82 .
CDL H812 C81 . .
CDL H811 C81 . .
CDL C82 C81 C83 .
CDL H822 C82 . .
CDL H821 C82 . .
CDL C83 C82 C84 .
CDL H832 C83 . .
CDL H831 C83 . .
CDL C84 C83 C85 .
CDL H842 C84 . .
CDL H841 C84 . .
CDL C85 C84 C86 .
CDL H852 C85 . .
CDL H851 C85 . .
CDL C86 C85 C87 .
CDL H862 C86 . .
CDL H861 C86 . .
CDL C87 C86 H873 .
CDL H871 C87 . .
CDL H872 C87 . .
CDL H873 C87 . .
CDL OB8 CB7 CB6 .
CDL CB6 OB8 CB4 .
CDL HB62 CB6 . .
CDL HB61 CB6 . .
CDL CB4 CB6 CB3 .
CDL HB4 CB4 . .
CDL OB6 CB4 CB5 .
CDL CB5 OB6 OB7 .
CDL C51 CB5 C52 .
CDL H512 C51 . .
CDL H511 C51 . .
CDL C52 C51 C53 .
CDL H522 C52 . .
CDL H521 C52 . .
CDL C53 C52 C54 .
CDL H532 C53 . .
CDL H531 C53 . .
CDL C54 C53 C55 .
CDL H542 C54 . .
CDL H541 C54 . .
CDL C55 C54 C56 .
CDL H552 C55 . .
CDL H551 C55 . .
CDL C56 C55 C57 .
CDL H562 C56 . .
CDL H561 C56 . .
CDL C57 C56 C58 .
CDL H572 C57 . .
CDL H571 C57 . .
CDL C58 C57 C59 .
CDL H582 C58 . .
CDL H581 C58 . .
CDL C59 C58 C60 .
CDL H592 C59 . .
CDL H591 C59 . .
CDL C60 C59 C61 .
CDL H602 C60 . .
CDL H601 C60 . .
CDL C61 C60 C62 .
CDL H612 C61 . .
CDL H611 C61 . .
CDL C62 C61 C63 .
CDL H622 C62 . .
CDL H621 C62 . .
CDL C63 C62 C64 .
CDL H632 C63 . .
CDL H631 C63 . .
CDL C64 C63 C65 .
CDL H642 C64 . .
CDL H641 C64 . .
CDL C65 C64 C66 .
CDL H652 C65 . .
CDL H651 C65 . .
CDL C66 C65 C67 .
CDL H662 C66 . .
CDL H661 C66 . .
CDL C67 C66 H673 .
CDL H671 C67 . .
CDL H672 C67 . .
CDL H673 C67 . .
CDL OB7 CB5 . .
CDL CB3 CB4 OB5 .
CDL HB32 CB3 . .
CDL HB31 CB3 . .
CDL OB5 CB3 PB2 .
CDL PB2 OB5 OB2 .
CDL OB3 PB2 . .
CDL OB4 PB2 . .
CDL OB2 PB2 CB2 .
CDL CB2 OB2 C1 .
CDL HB22 CB2 . .
CDL HB21 CB2 . .
CDL C1 CB2 CA2 .
CDL H1 C1 . .
CDL O1 C1 H1O1 .
CDL H1O1 O1 . .
CDL CA2 C1 OA2 .
CDL HA22 CA2 . .
CDL HA21 CA2 . .
CDL OA2 CA2 PA1 .
CDL PA1 OA2 OA5 .
CDL OA3 PA1 . .
CDL OA4 PA1 . .
CDL OA5 PA1 CA3 .
CDL CA3 OA5 CA4 .
CDL HA32 CA3 . .
CDL HA31 CA3 . .
CDL CA4 CA3 CA6 .
CDL HA4 CA4 . .
CDL OA6 CA4 CA5 .
CDL CA5 OA6 OA7 .
CDL C11 CA5 C12 .
CDL H112 C11 . .
CDL H111 C11 . .
CDL C12 C11 C13 .
CDL H122 C12 . .
CDL H121 C12 . .
CDL C13 C12 C14 .
CDL H132 C13 . .
CDL H131 C13 . .
CDL C14 C13 C15 .
CDL H142 C14 . .
CDL H141 C14 . .
CDL C15 C14 C16 .
CDL H152 C15 . .
CDL H151 C15 . .
CDL C16 C15 C17 .
CDL H162 C16 . .
CDL H161 C16 . .
CDL C17 C16 C18 .
CDL H172 C17 . .
CDL H171 C17 . .
CDL C18 C17 C19 .
CDL H182 C18 . .
CDL H181 C18 . .
CDL C19 C18 C20 .
CDL H192 C19 . .
CDL H191 C19 . .
CDL C20 C19 C21 .
CDL H202 C20 . .
CDL H201 C20 . .
CDL C21 C20 C22 .
CDL H212 C21 . .
CDL H211 C21 . .
CDL C22 C21 C23 .
CDL H222 C22 . .
CDL H221 C22 . .
CDL C23 C22 C24 .
CDL H232 C23 . .
CDL H231 C23 . .
CDL C24 C23 C25 .
CDL H242 C24 . .
CDL H241 C24 . .
CDL C25 C24 C26 .
CDL H252 C25 . .
CDL H251 C25 . .
CDL C26 C25 C27 .
CDL H262 C26 . .
CDL H261 C26 . .
CDL C27 C26 H273 .
CDL H271 C27 . .
CDL H272 C27 . .
CDL H273 C27 . .
CDL OA7 CA5 . .
CDL CA6 CA4 OA8 .
CDL HA62 CA6 . .
CDL HA61 CA6 . .
CDL OA8 CA6 CA7 .
CDL CA7 OA8 C31 .
CDL OA9 CA7 . .
CDL C31 CA7 C32 .
CDL H312 C31 . .
CDL H311 C31 . .
CDL C32 C31 C33 .
CDL H322 C32 . .
CDL H321 C32 . .
CDL C33 C32 C34 .
CDL H332 C33 . .
CDL H331 C33 . .
CDL C34 C33 C35 .
CDL H342 C34 . .
CDL H341 C34 . .
CDL C35 C34 C36 .
CDL H352 C35 . .
CDL H351 C35 . .
CDL C36 C35 C37 .
CDL H362 C36 . .
CDL H361 C36 . .
CDL C37 C36 C38 .
CDL H372 C37 . .
CDL H371 C37 . .
CDL C38 C37 C39 .
CDL H382 C38 . .
CDL H381 C38 . .
CDL C39 C38 C40 .
CDL H392 C39 . .
CDL H391 C39 . .
CDL C40 C39 C41 .
CDL H402 C40 . .
CDL H401 C40 . .
CDL C41 C40 C42 .
CDL H412 C41 . .
CDL H411 C41 . .
CDL C42 C41 C43 .
CDL H422 C42 . .
CDL H421 C42 . .
CDL C43 C42 C44 .
CDL H432 C43 . .
CDL H431 C43 . .
CDL C44 C43 C45 .
CDL H442 C44 . .
CDL H441 C44 . .
CDL C45 C44 C46 .
CDL H452 C45 . .
CDL H451 C45 . .
CDL C46 C45 C47 .
CDL H462 C46 . .
CDL H461 C46 . .
CDL C47 C46 H473 .
CDL H471 C47 . .
CDL H472 C47 . .
CDL H473 C47 . END
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
CDL O1 C1 single 1.432 0.020
CDL CA2 C1 single 1.524 0.020
CDL C1 CB2 single 1.524 0.020
CDL H1 C1 single 1.099 0.020
CDL H1O1 O1 single 0.967 0.020
CDL OA2 CA2 single 1.426 0.020
CDL HA22 CA2 single 1.092 0.020
CDL HA21 CA2 single 1.092 0.020
CDL PA1 OA2 single 1.610 0.020
CDL OA3 PA1 deloc 1.510 0.020
CDL OA4 PA1 deloc 1.510 0.020
CDL OA5 PA1 single 1.610 0.020
CDL CA3 OA5 single 1.426 0.020
CDL CA4 CA3 single 1.524 0.020
CDL HA32 CA3 single 1.092 0.020
CDL HA31 CA3 single 1.092 0.020
CDL OA6 CA4 single 1.426 0.020
CDL CA6 CA4 single 1.524 0.020
CDL HA4 CA4 single 1.099 0.020
CDL CA5 OA6 deloc 1.454 0.020
CDL OA7 CA5 deloc 1.220 0.020
CDL C11 CA5 single 1.510 0.020
CDL C12 C11 single 1.524 0.020
CDL H112 C11 single 1.092 0.020
CDL H111 C11 single 1.092 0.020
CDL C13 C12 single 1.524 0.020
CDL H122 C12 single 1.092 0.020
CDL H121 C12 single 1.092 0.020
CDL C14 C13 single 1.524 0.020
CDL H132 C13 single 1.092 0.020
CDL H131 C13 single 1.092 0.020
CDL C15 C14 single 1.524 0.020
CDL H142 C14 single 1.092 0.020
CDL H141 C14 single 1.092 0.020
CDL C16 C15 single 1.524 0.020
CDL H152 C15 single 1.092 0.020
CDL H151 C15 single 1.092 0.020
CDL C17 C16 single 1.524 0.020
CDL H162 C16 single 1.092 0.020
CDL H161 C16 single 1.092 0.020
CDL C18 C17 single 1.524 0.020
CDL H172 C17 single 1.092 0.020
CDL H171 C17 single 1.092 0.020
CDL C19 C18 single 1.524 0.020
CDL H182 C18 single 1.092 0.020
CDL H181 C18 single 1.092 0.020
CDL C20 C19 single 1.524 0.020
CDL H192 C19 single 1.092 0.020
CDL H191 C19 single 1.092 0.020
CDL C21 C20 single 1.524 0.020
CDL H202 C20 single 1.092 0.020
CDL H201 C20 single 1.092 0.020
CDL C22 C21 single 1.524 0.020
CDL H212 C21 single 1.092 0.020
CDL H211 C21 single 1.092 0.020
CDL C23 C22 single 1.524 0.020
CDL H222 C22 single 1.092 0.020
CDL H221 C22 single 1.092 0.020
CDL C24 C23 single 1.524 0.020
CDL H232 C23 single 1.092 0.020
CDL H231 C23 single 1.092 0.020
CDL C25 C24 single 1.524 0.020
CDL H242 C24 single 1.092 0.020
CDL H241 C24 single 1.092 0.020
CDL C26 C25 single 1.524 0.020
CDL H252 C25 single 1.092 0.020
CDL H251 C25 single 1.092 0.020
CDL C27 C26 single 1.513 0.020
CDL H262 C26 single 1.092 0.020
CDL H261 C26 single 1.092 0.020
CDL H273 C27 single 1.059 0.020
CDL H272 C27 single 1.059 0.020
CDL H271 C27 single 1.059 0.020
CDL OA8 CA6 single 1.426 0.020
CDL HA62 CA6 single 1.092 0.020
CDL HA61 CA6 single 1.092 0.020
CDL CA7 OA8 deloc 1.454 0.020
CDL OA9 CA7 deloc 1.220 0.020
CDL C31 CA7 single 1.510 0.020
CDL C32 C31 single 1.524 0.020
CDL H312 C31 single 1.092 0.020
CDL H311 C31 single 1.092 0.020
CDL C33 C32 single 1.524 0.020
CDL H322 C32 single 1.092 0.020
CDL H321 C32 single 1.092 0.020
CDL C34 C33 single 1.524 0.020
CDL H332 C33 single 1.092 0.020
CDL H331 C33 single 1.092 0.020
CDL C35 C34 single 1.524 0.020
CDL H342 C34 single 1.092 0.020
CDL H341 C34 single 1.092 0.020
CDL C36 C35 single 1.524 0.020
CDL H352 C35 single 1.092 0.020
CDL H351 C35 single 1.092 0.020
CDL C37 C36 single 1.524 0.020
CDL H362 C36 single 1.092 0.020
CDL H361 C36 single 1.092 0.020
CDL C38 C37 single 1.524 0.020
CDL H372 C37 single 1.092 0.020
CDL H371 C37 single 1.092 0.020
CDL C39 C38 single 1.524 0.020
CDL H382 C38 single 1.092 0.020
CDL H381 C38 single 1.092 0.020
CDL C40 C39 single 1.524 0.020
CDL H392 C39 single 1.092 0.020
CDL H391 C39 single 1.092 0.020
CDL C41 C40 single 1.524 0.020
CDL H402 C40 single 1.092 0.020
CDL H401 C40 single 1.092 0.020
CDL C42 C41 single 1.524 0.020
CDL H412 C41 single 1.092 0.020
CDL H411 C41 single 1.092 0.020
CDL C43 C42 single 1.524 0.020
CDL H422 C42 single 1.092 0.020
CDL H421 C42 single 1.092 0.020
CDL C44 C43 single 1.524 0.020
CDL H432 C43 single 1.092 0.020
CDL H431 C43 single 1.092 0.020
CDL C45 C44 single 1.524 0.020
CDL H442 C44 single 1.092 0.020
CDL H441 C44 single 1.092 0.020
CDL C46 C45 single 1.524 0.020
CDL H452 C45 single 1.092 0.020
CDL H451 C45 single 1.092 0.020
CDL C47 C46 single 1.513 0.020
CDL H462 C46 single 1.092 0.020
CDL H461 C46 single 1.092 0.020
CDL H473 C47 single 1.059 0.020
CDL H472 C47 single 1.059 0.020
CDL H471 C47 single 1.059 0.020
CDL CB2 OB2 single 1.426 0.020
CDL HB22 CB2 single 1.092 0.020
CDL HB21 CB2 single 1.092 0.020
CDL OB2 PB2 single 1.610 0.020
CDL OB3 PB2 deloc 1.510 0.020
CDL OB4 PB2 deloc 1.510 0.020
CDL PB2 OB5 single 1.610 0.020
CDL OB5 CB3 single 1.426 0.020
CDL CB3 CB4 single 1.524 0.020
CDL HB32 CB3 single 1.092 0.020
CDL HB31 CB3 single 1.092 0.020
CDL OB6 CB4 single 1.426 0.020
CDL CB4 CB6 single 1.524 0.020
CDL HB4 CB4 single 1.099 0.020
CDL CB5 OB6 deloc 1.454 0.020
CDL OB7 CB5 deloc 1.220 0.020
CDL C51 CB5 single 1.510 0.020
CDL C52 C51 single 1.524 0.020
CDL H512 C51 single 1.092 0.020
CDL H511 C51 single 1.092 0.020
CDL C53 C52 single 1.524 0.020
CDL H522 C52 single 1.092 0.020
CDL H521 C52 single 1.092 0.020
CDL C54 C53 single 1.524 0.020
CDL H532 C53 single 1.092 0.020
CDL H531 C53 single 1.092 0.020
CDL C55 C54 single 1.524 0.020
CDL H542 C54 single 1.092 0.020
CDL H541 C54 single 1.092 0.020
CDL C56 C55 single 1.524 0.020
CDL H552 C55 single 1.092 0.020
CDL H551 C55 single 1.092 0.020
CDL C57 C56 single 1.524 0.020
CDL H562 C56 single 1.092 0.020
CDL H561 C56 single 1.092 0.020
CDL C58 C57 single 1.524 0.020
CDL H572 C57 single 1.092 0.020
CDL H571 C57 single 1.092 0.020
CDL C59 C58 single 1.524 0.020
CDL H582 C58 single 1.092 0.020
CDL H581 C58 single 1.092 0.020
CDL C60 C59 single 1.524 0.020
CDL H592 C59 single 1.092 0.020
CDL H591 C59 single 1.092 0.020
CDL C61 C60 single 1.524 0.020
CDL H602 C60 single 1.092 0.020
CDL H601 C60 single 1.092 0.020
CDL C62 C61 single 1.524 0.020
CDL H612 C61 single 1.092 0.020
CDL H611 C61 single 1.092 0.020
CDL C63 C62 single 1.524 0.020
CDL H622 C62 single 1.092 0.020
CDL H621 C62 single 1.092 0.020
CDL C64 C63 single 1.524 0.020
CDL H632 C63 single 1.092 0.020
CDL H631 C63 single 1.092 0.020
CDL C65 C64 single 1.524 0.020
CDL H642 C64 single 1.092 0.020
CDL H641 C64 single 1.092 0.020
CDL C66 C65 single 1.524 0.020
CDL H652 C65 single 1.092 0.020
CDL H651 C65 single 1.092 0.020
CDL C67 C66 single 1.513 0.020
CDL H662 C66 single 1.092 0.020
CDL H661 C66 single 1.092 0.020
CDL H673 C67 single 1.059 0.020
CDL H672 C67 single 1.059 0.020
CDL H671 C67 single 1.059 0.020
CDL CB6 OB8 single 1.426 0.020
CDL HB62 CB6 single 1.092 0.020
CDL HB61 CB6 single 1.092 0.020
CDL OB8 CB7 deloc 1.454 0.020
CDL CB7 OB9 deloc 1.220 0.020
CDL C71 CB7 single 1.510 0.020
CDL C72 C71 single 1.524 0.020
CDL H712 C71 single 1.092 0.020
CDL H711 C71 single 1.092 0.020
CDL C73 C72 single 1.524 0.020
CDL H722 C72 single 1.092 0.020
CDL H721 C72 single 1.092 0.020
CDL C74 C73 single 1.524 0.020
CDL H732 C73 single 1.092 0.020
CDL H731 C73 single 1.092 0.020
CDL C75 C74 single 1.524 0.020
CDL H742 C74 single 1.092 0.020
CDL H741 C74 single 1.092 0.020
CDL C76 C75 single 1.524 0.020
CDL H752 C75 single 1.092 0.020
CDL H751 C75 single 1.092 0.020
CDL C77 C76 single 1.524 0.020
CDL H762 C76 single 1.092 0.020
CDL H761 C76 single 1.092 0.020
CDL C78 C77 single 1.524 0.020
CDL H772 C77 single 1.092 0.020
CDL H771 C77 single 1.092 0.020
CDL C79 C78 single 1.524 0.020
CDL H782 C78 single 1.092 0.020
CDL H781 C78 single 1.092 0.020
CDL C80 C79 single 1.524 0.020
CDL H792 C79 single 1.092 0.020
CDL H791 C79 single 1.092 0.020
CDL C81 C80 single 1.524 0.020
CDL H802 C80 single 1.092 0.020
CDL H801 C80 single 1.092 0.020
CDL C82 C81 single 1.524 0.020
CDL H812 C81 single 1.092 0.020
CDL H811 C81 single 1.092 0.020
CDL C83 C82 single 1.524 0.020
CDL H822 C82 single 1.092 0.020
CDL H821 C82 single 1.092 0.020
CDL C84 C83 single 1.524 0.020
CDL H832 C83 single 1.092 0.020
CDL H831 C83 single 1.092 0.020
CDL C85 C84 single 1.524 0.020
CDL H842 C84 single 1.092 0.020
CDL H841 C84 single 1.092 0.020
CDL C86 C85 single 1.524 0.020
CDL H852 C85 single 1.092 0.020
CDL H851 C85 single 1.092 0.020
CDL C87 C86 single 1.513 0.020
CDL H862 C86 single 1.092 0.020
CDL H861 C86 single 1.092 0.020
CDL H873 C87 single 1.059 0.020
CDL H872 C87 single 1.059 0.020
CDL H871 C87 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
CDL OB9 CB7 C71 120.500 3.000
CDL OB9 CB7 OB8 119.000 3.000
CDL C71 CB7 OB8 120.000 3.000
CDL CB7 C71 H712 109.470 3.000
CDL CB7 C71 H711 109.470 3.000
CDL CB7 C71 C72 109.470 3.000
CDL H712 C71 H711 107.900 3.000
CDL H712 C71 C72 109.470 3.000
CDL H711 C71 C72 109.470 3.000
CDL C71 C72 H722 109.470 3.000
CDL C71 C72 H721 109.470 3.000
CDL C71 C72 C73 111.000 3.000
CDL H722 C72 H721 107.900 3.000
CDL H722 C72 C73 109.470 3.000
CDL H721 C72 C73 109.470 3.000
CDL C72 C73 H732 109.470 3.000
CDL C72 C73 H731 109.470 3.000
CDL C72 C73 C74 111.000 3.000
CDL H732 C73 H731 107.900 3.000
CDL H732 C73 C74 109.470 3.000
CDL H731 C73 C74 109.470 3.000
CDL C73 C74 H742 109.470 3.000
CDL C73 C74 H741 109.470 3.000
CDL C73 C74 C75 111.000 3.000
CDL H742 C74 H741 107.900 3.000
CDL H742 C74 C75 109.470 3.000
CDL H741 C74 C75 109.470 3.000
CDL C74 C75 H752 109.470 3.000
CDL C74 C75 H751 109.470 3.000
CDL C74 C75 C76 111.000 3.000
CDL H752 C75 H751 107.900 3.000
CDL H752 C75 C76 109.470 3.000
CDL H751 C75 C76 109.470 3.000
CDL C75 C76 H762 109.470 3.000
CDL C75 C76 H761 109.470 3.000
CDL C75 C76 C77 111.000 3.000
CDL H762 C76 H761 107.900 3.000
CDL H762 C76 C77 109.470 3.000
CDL H761 C76 C77 109.470 3.000
CDL C76 C77 H772 109.470 3.000
CDL C76 C77 H771 109.470 3.000
CDL C76 C77 C78 111.000 3.000
CDL H772 C77 H771 107.900 3.000
CDL H772 C77 C78 109.470 3.000
CDL H771 C77 C78 109.470 3.000
CDL C77 C78 H782 109.470 3.000
CDL C77 C78 H781 109.470 3.000
CDL C77 C78 C79 111.000 3.000
CDL H782 C78 H781 107.900 3.000
CDL H782 C78 C79 109.470 3.000
CDL H781 C78 C79 109.470 3.000
CDL C78 C79 H792 109.470 3.000
CDL C78 C79 H791 109.470 3.000
CDL C78 C79 C80 111.000 3.000
CDL H792 C79 H791 107.900 3.000
CDL H792 C79 C80 109.470 3.000
CDL H791 C79 C80 109.470 3.000
CDL C79 C80 H802 109.470 3.000
CDL C79 C80 H801 109.470 3.000
CDL C79 C80 C81 111.000 3.000
CDL H802 C80 H801 107.900 3.000
CDL H802 C80 C81 109.470 3.000
CDL H801 C80 C81 109.470 3.000
CDL C80 C81 H812 109.470 3.000
CDL C80 C81 H811 109.470 3.000
CDL C80 C81 C82 111.000 3.000
CDL H812 C81 H811 107.900 3.000
CDL H812 C81 C82 109.470 3.000
CDL H811 C81 C82 109.470 3.000
CDL C81 C82 H822 109.470 3.000
CDL C81 C82 H821 109.470 3.000
CDL C81 C82 C83 111.000 3.000
CDL H822 C82 H821 107.900 3.000
CDL H822 C82 C83 109.470 3.000
CDL H821 C82 C83 109.470 3.000
CDL C82 C83 H832 109.470 3.000
CDL C82 C83 H831 109.470 3.000
CDL C82 C83 C84 111.000 3.000
CDL H832 C83 H831 107.900 3.000
CDL H832 C83 C84 109.470 3.000
CDL H831 C83 C84 109.470 3.000
CDL C83 C84 H842 109.470 3.000
CDL C83 C84 H841 109.470 3.000
CDL C83 C84 C85 111.000 3.000
CDL H842 C84 H841 107.900 3.000
CDL H842 C84 C85 109.470 3.000
CDL H841 C84 C85 109.470 3.000
CDL C84 C85 H852 109.470 3.000
CDL C84 C85 H851 109.470 3.000
CDL C84 C85 C86 111.000 3.000
CDL H852 C85 H851 107.900 3.000
CDL H852 C85 C86 109.470 3.000
CDL H851 C85 C86 109.470 3.000
CDL C85 C86 H862 109.470 3.000
CDL C85 C86 H861 109.470 3.000
CDL C85 C86 C87 111.000 3.000
CDL H862 C86 H861 107.900 3.000
CDL H862 C86 C87 109.470 3.000
CDL H861 C86 C87 109.470 3.000
CDL C86 C87 H871 109.470 3.000
CDL C86 C87 H872 109.470 3.000
CDL C86 C87 H873 109.470 3.000
CDL H871 C87 H872 109.470 3.000
CDL H871 C87 H873 109.470 3.000
CDL H872 C87 H873 109.470 3.000
CDL CB7 OB8 CB6 120.000 3.000
CDL OB8 CB6 HB62 109.470 3.000
CDL OB8 CB6 HB61 109.470 3.000
CDL OB8 CB6 CB4 109.470 3.000
CDL HB62 CB6 HB61 107.900 3.000
CDL HB62 CB6 CB4 109.470 3.000
CDL HB61 CB6 CB4 109.470 3.000
CDL CB6 CB4 HB4 108.340 3.000
CDL CB6 CB4 OB6 109.470 3.000
CDL CB6 CB4 CB3 109.470 3.000
CDL HB4 CB4 OB6 109.470 3.000
CDL HB4 CB4 CB3 108.340 3.000
CDL OB6 CB4 CB3 109.470 3.000
CDL CB4 OB6 CB5 111.800 3.000
CDL OB6 CB5 C51 120.000 3.000
CDL OB6 CB5 OB7 119.000 3.000
CDL C51 CB5 OB7 120.500 3.000
CDL CB5 C51 H512 109.470 3.000
CDL CB5 C51 H511 109.470 3.000
CDL CB5 C51 C52 109.470 3.000
CDL H512 C51 H511 107.900 3.000
CDL H512 C51 C52 109.470 3.000
CDL H511 C51 C52 109.470 3.000
CDL C51 C52 H522 109.470 3.000
CDL C51 C52 H521 109.470 3.000
CDL C51 C52 C53 111.000 3.000
CDL H522 C52 H521 107.900 3.000
CDL H522 C52 C53 109.470 3.000
CDL H521 C52 C53 109.470 3.000
CDL C52 C53 H532 109.470 3.000
CDL C52 C53 H531 109.470 3.000
CDL C52 C53 C54 111.000 3.000
CDL H532 C53 H531 107.900 3.000
CDL H532 C53 C54 109.470 3.000
CDL H531 C53 C54 109.470 3.000
CDL C53 C54 H542 109.470 3.000
CDL C53 C54 H541 109.470 3.000
CDL C53 C54 C55 111.000 3.000
CDL H542 C54 H541 107.900 3.000
CDL H542 C54 C55 109.470 3.000
CDL H541 C54 C55 109.470 3.000
CDL C54 C55 H552 109.470 3.000
CDL C54 C55 H551 109.470 3.000
CDL C54 C55 C56 111.000 3.000
CDL H552 C55 H551 107.900 3.000
CDL H552 C55 C56 109.470 3.000
CDL H551 C55 C56 109.470 3.000
CDL C55 C56 H562 109.470 3.000
CDL C55 C56 H561 109.470 3.000
CDL C55 C56 C57 111.000 3.000
CDL H562 C56 H561 107.900 3.000
CDL H562 C56 C57 109.470 3.000
CDL H561 C56 C57 109.470 3.000
CDL C56 C57 H572 109.470 3.000
CDL C56 C57 H571 109.470 3.000
CDL C56 C57 C58 111.000 3.000
CDL H572 C57 H571 107.900 3.000
CDL H572 C57 C58 109.470 3.000
CDL H571 C57 C58 109.470 3.000
CDL C57 C58 H582 109.470 3.000
CDL C57 C58 H581 109.470 3.000
CDL C57 C58 C59 111.000 3.000
CDL H582 C58 H581 107.900 3.000
CDL H582 C58 C59 109.470 3.000
CDL H581 C58 C59 109.470 3.000
CDL C58 C59 H592 109.470 3.000
CDL C58 C59 H591 109.470 3.000
CDL C58 C59 C60 111.000 3.000
CDL H592 C59 H591 107.900 3.000
CDL H592 C59 C60 109.470 3.000
CDL H591 C59 C60 109.470 3.000
CDL C59 C60 H602 109.470 3.000
CDL C59 C60 H601 109.470 3.000
CDL C59 C60 C61 111.000 3.000
CDL H602 C60 H601 107.900 3.000
CDL H602 C60 C61 109.470 3.000
CDL H601 C60 C61 109.470 3.000
CDL C60 C61 H612 109.470 3.000
CDL C60 C61 H611 109.470 3.000
CDL C60 C61 C62 111.000 3.000
CDL H612 C61 H611 107.900 3.000
CDL H612 C61 C62 109.470 3.000
CDL H611 C61 C62 109.470 3.000
CDL C61 C62 H622 109.470 3.000
CDL C61 C62 H621 109.470 3.000
CDL C61 C62 C63 111.000 3.000
CDL H622 C62 H621 107.900 3.000
CDL H622 C62 C63 109.470 3.000
CDL H621 C62 C63 109.470 3.000
CDL C62 C63 H632 109.470 3.000
CDL C62 C63 H631 109.470 3.000
CDL C62 C63 C64 111.000 3.000
CDL H632 C63 H631 107.900 3.000
CDL H632 C63 C64 109.470 3.000
CDL H631 C63 C64 109.470 3.000
CDL C63 C64 H642 109.470 3.000
CDL C63 C64 H641 109.470 3.000
CDL C63 C64 C65 111.000 3.000
CDL H642 C64 H641 107.900 3.000
CDL H642 C64 C65 109.470 3.000
CDL H641 C64 C65 109.470 3.000
CDL C64 C65 H652 109.470 3.000
CDL C64 C65 H651 109.470 3.000
CDL C64 C65 C66 111.000 3.000
CDL H652 C65 H651 107.900 3.000
CDL H652 C65 C66 109.470 3.000
CDL H651 C65 C66 109.470 3.000
CDL C65 C66 H662 109.470 3.000
CDL C65 C66 H661 109.470 3.000
CDL C65 C66 C67 111.000 3.000
CDL H662 C66 H661 107.900 3.000
CDL H662 C66 C67 109.470 3.000
CDL H661 C66 C67 109.470 3.000
CDL C66 C67 H671 109.470 3.000
CDL C66 C67 H672 109.470 3.000
CDL C66 C67 H673 109.470 3.000
CDL H671 C67 H672 109.470 3.000
CDL H671 C67 H673 109.470 3.000
CDL H672 C67 H673 109.470 3.000
CDL CB4 CB3 HB32 109.470 3.000
CDL CB4 CB3 HB31 109.470 3.000
CDL CB4 CB3 OB5 109.470 3.000
CDL HB32 CB3 HB31 107.900 3.000
CDL HB32 CB3 OB5 109.470 3.000
CDL HB31 CB3 OB5 109.470 3.000
CDL CB3 OB5 PB2 120.500 3.000
CDL OB5 PB2 OB3 108.200 3.000
CDL OB5 PB2 OB4 108.200 3.000
CDL OB5 PB2 OB2 102.600 3.000
CDL OB3 PB2 OB4 119.900 3.000
CDL OB3 PB2 OB2 108.200 3.000
CDL OB4 PB2 OB2 108.200 3.000
CDL PB2 OB2 CB2 120.500 3.000
CDL OB2 CB2 HB22 109.470 3.000
CDL OB2 CB2 HB21 109.470 3.000
CDL OB2 CB2 C1 109.470 3.000
CDL HB22 CB2 HB21 107.900 3.000
CDL HB22 CB2 C1 109.470 3.000
CDL HB21 CB2 C1 109.470 3.000
CDL CB2 C1 H1 108.340 3.000
CDL CB2 C1 O1 109.470 3.000
CDL CB2 C1 CA2 109.470 3.000
CDL H1 C1 O1 109.470 3.000
CDL H1 C1 CA2 108.340 3.000
CDL O1 C1 CA2 109.470 3.000
CDL C1 O1 H1O1 109.470 3.000
CDL C1 CA2 HA22 109.470 3.000
CDL C1 CA2 HA21 109.470 3.000
CDL C1 CA2 OA2 109.470 3.000
CDL HA22 CA2 HA21 107.900 3.000
CDL HA22 CA2 OA2 109.470 3.000
CDL HA21 CA2 OA2 109.470 3.000
CDL CA2 OA2 PA1 120.500 3.000
CDL OA2 PA1 OA3 108.200 3.000
CDL OA2 PA1 OA4 108.200 3.000
CDL OA2 PA1 OA5 102.600 3.000
CDL OA3 PA1 OA4 119.900 3.000
CDL OA3 PA1 OA5 108.200 3.000
CDL OA4 PA1 OA5 108.200 3.000
CDL PA1 OA5 CA3 120.500 3.000
CDL OA5 CA3 HA32 109.470 3.000
CDL OA5 CA3 HA31 109.470 3.000
CDL OA5 CA3 CA4 109.470 3.000
CDL HA32 CA3 HA31 107.900 3.000
CDL HA32 CA3 CA4 109.470 3.000
CDL HA31 CA3 CA4 109.470 3.000
CDL CA3 CA4 HA4 108.340 3.000
CDL CA3 CA4 OA6 109.470 3.000
CDL CA3 CA4 CA6 109.470 3.000
CDL HA4 CA4 OA6 109.470 3.000
CDL HA4 CA4 CA6 108.340 3.000
CDL OA6 CA4 CA6 109.470 3.000
CDL CA4 OA6 CA5 111.800 3.000
CDL OA6 CA5 C11 120.000 3.000
CDL OA6 CA5 OA7 119.000 3.000
CDL C11 CA5 OA7 120.500 3.000
CDL CA5 C11 H112 109.470 3.000
CDL CA5 C11 H111 109.470 3.000
CDL CA5 C11 C12 109.470 3.000
CDL H112 C11 H111 107.900 3.000
CDL H112 C11 C12 109.470 3.000
CDL H111 C11 C12 109.470 3.000
CDL C11 C12 H122 109.470 3.000
CDL C11 C12 H121 109.470 3.000
CDL C11 C12 C13 111.000 3.000
CDL H122 C12 H121 107.900 3.000
CDL H122 C12 C13 109.470 3.000
CDL H121 C12 C13 109.470 3.000
CDL C12 C13 H132 109.470 3.000
CDL C12 C13 H131 109.470 3.000
CDL C12 C13 C14 111.000 3.000
CDL H132 C13 H131 107.900 3.000
CDL H132 C13 C14 109.470 3.000
CDL H131 C13 C14 109.470 3.000
CDL C13 C14 H142 109.470 3.000
CDL C13 C14 H141 109.470 3.000
CDL C13 C14 C15 111.000 3.000
CDL H142 C14 H141 107.900 3.000
CDL H142 C14 C15 109.470 3.000
CDL H141 C14 C15 109.470 3.000
CDL C14 C15 H152 109.470 3.000
CDL C14 C15 H151 109.470 3.000
CDL C14 C15 C16 111.000 3.000
CDL H152 C15 H151 107.900 3.000
CDL H152 C15 C16 109.470 3.000
CDL H151 C15 C16 109.470 3.000
CDL C15 C16 H162 109.470 3.000
CDL C15 C16 H161 109.470 3.000
CDL C15 C16 C17 111.000 3.000
CDL H162 C16 H161 107.900 3.000
CDL H162 C16 C17 109.470 3.000
CDL H161 C16 C17 109.470 3.000
CDL C16 C17 H172 109.470 3.000
CDL C16 C17 H171 109.470 3.000
CDL C16 C17 C18 111.000 3.000
CDL H172 C17 H171 107.900 3.000
CDL H172 C17 C18 109.470 3.000
CDL H171 C17 C18 109.470 3.000
CDL C17 C18 H182 109.470 3.000
CDL C17 C18 H181 109.470 3.000
CDL C17 C18 C19 111.000 3.000
CDL H182 C18 H181 107.900 3.000
CDL H182 C18 C19 109.470 3.000
CDL H181 C18 C19 109.470 3.000
CDL C18 C19 H192 109.470 3.000
CDL C18 C19 H191 109.470 3.000
CDL C18 C19 C20 111.000 3.000
CDL H192 C19 H191 107.900 3.000
CDL H192 C19 C20 109.470 3.000
CDL H191 C19 C20 109.470 3.000
CDL C19 C20 H202 109.470 3.000
CDL C19 C20 H201 109.470 3.000
CDL C19 C20 C21 111.000 3.000
CDL H202 C20 H201 107.900 3.000
CDL H202 C20 C21 109.470 3.000
CDL H201 C20 C21 109.470 3.000
CDL C20 C21 H212 109.470 3.000
CDL C20 C21 H211 109.470 3.000
CDL C20 C21 C22 111.000 3.000
CDL H212 C21 H211 107.900 3.000
CDL H212 C21 C22 109.470 3.000
CDL H211 C21 C22 109.470 3.000
CDL C21 C22 H222 109.470 3.000
CDL C21 C22 H221 109.470 3.000
CDL C21 C22 C23 111.000 3.000
CDL H222 C22 H221 107.900 3.000
CDL H222 C22 C23 109.470 3.000
CDL H221 C22 C23 109.470 3.000
CDL C22 C23 H232 109.470 3.000
CDL C22 C23 H231 109.470 3.000
CDL C22 C23 C24 111.000 3.000
CDL H232 C23 H231 107.900 3.000
CDL H232 C23 C24 109.470 3.000
CDL H231 C23 C24 109.470 3.000
CDL C23 C24 H242 109.470 3.000
CDL C23 C24 H241 109.470 3.000
CDL C23 C24 C25 111.000 3.000
CDL H242 C24 H241 107.900 3.000
CDL H242 C24 C25 109.470 3.000
CDL H241 C24 C25 109.470 3.000
CDL C24 C25 H252 109.470 3.000
CDL C24 C25 H251 109.470 3.000
CDL C24 C25 C26 111.000 3.000
CDL H252 C25 H251 107.900 3.000
CDL H252 C25 C26 109.470 3.000
CDL H251 C25 C26 109.470 3.000
CDL C25 C26 H262 109.470 3.000
CDL C25 C26 H261 109.470 3.000
CDL C25 C26 C27 111.000 3.000
CDL H262 C26 H261 107.900 3.000
CDL H262 C26 C27 109.470 3.000
CDL H261 C26 C27 109.470 3.000
CDL C26 C27 H271 109.470 3.000
CDL C26 C27 H272 109.470 3.000
CDL C26 C27 H273 109.470 3.000
CDL H271 C27 H272 109.470 3.000
CDL H271 C27 H273 109.470 3.000
CDL H272 C27 H273 109.470 3.000
CDL CA4 CA6 HA62 109.470 3.000
CDL CA4 CA6 HA61 109.470 3.000
CDL CA4 CA6 OA8 109.470 3.000
CDL HA62 CA6 HA61 107.900 3.000
CDL HA62 CA6 OA8 109.470 3.000
CDL HA61 CA6 OA8 109.470 3.000
CDL CA6 OA8 CA7 120.000 3.000
CDL OA8 CA7 OA9 119.000 3.000
CDL OA8 CA7 C31 120.000 3.000
CDL OA9 CA7 C31 120.500 3.000
CDL CA7 C31 H312 109.470 3.000
CDL CA7 C31 H311 109.470 3.000
CDL CA7 C31 C32 109.470 3.000
CDL H312 C31 H311 107.900 3.000
CDL H312 C31 C32 109.470 3.000
CDL H311 C31 C32 109.470 3.000
CDL C31 C32 H322 109.470 3.000
CDL C31 C32 H321 109.470 3.000
CDL C31 C32 C33 111.000 3.000
CDL H322 C32 H321 107.900 3.000
CDL H322 C32 C33 109.470 3.000
CDL H321 C32 C33 109.470 3.000
CDL C32 C33 H332 109.470 3.000
CDL C32 C33 H331 109.470 3.000
CDL C32 C33 C34 111.000 3.000
CDL H332 C33 H331 107.900 3.000
CDL H332 C33 C34 109.470 3.000
CDL H331 C33 C34 109.470 3.000
CDL C33 C34 H342 109.470 3.000
CDL C33 C34 H341 109.470 3.000
CDL C33 C34 C35 111.000 3.000
CDL H342 C34 H341 107.900 3.000
CDL H342 C34 C35 109.470 3.000
CDL H341 C34 C35 109.470 3.000
CDL C34 C35 H352 109.470 3.000
CDL C34 C35 H351 109.470 3.000
CDL C34 C35 C36 111.000 3.000
CDL H352 C35 H351 107.900 3.000
CDL H352 C35 C36 109.470 3.000
CDL H351 C35 C36 109.470 3.000
CDL C35 C36 H362 109.470 3.000
CDL C35 C36 H361 109.470 3.000
CDL C35 C36 C37 111.000 3.000
CDL H362 C36 H361 107.900 3.000
CDL H362 C36 C37 109.470 3.000
CDL H361 C36 C37 109.470 3.000
CDL C36 C37 H372 109.470 3.000
CDL C36 C37 H371 109.470 3.000
CDL C36 C37 C38 111.000 3.000
CDL H372 C37 H371 107.900 3.000
CDL H372 C37 C38 109.470 3.000
CDL H371 C37 C38 109.470 3.000
CDL C37 C38 H382 109.470 3.000
CDL C37 C38 H381 109.470 3.000
CDL C37 C38 C39 111.000 3.000
CDL H382 C38 H381 107.900 3.000
CDL H382 C38 C39 109.470 3.000
CDL H381 C38 C39 109.470 3.000
CDL C38 C39 H392 109.470 3.000
CDL C38 C39 H391 109.470 3.000
CDL C38 C39 C40 111.000 3.000
CDL H392 C39 H391 107.900 3.000
CDL H392 C39 C40 109.470 3.000
CDL H391 C39 C40 109.470 3.000
CDL C39 C40 H402 109.470 3.000
CDL C39 C40 H401 109.470 3.000
CDL C39 C40 C41 111.000 3.000
CDL H402 C40 H401 107.900 3.000
CDL H402 C40 C41 109.470 3.000
CDL H401 C40 C41 109.470 3.000
CDL C40 C41 H412 109.470 3.000
CDL C40 C41 H411 109.470 3.000
CDL C40 C41 C42 111.000 3.000
CDL H412 C41 H411 107.900 3.000
CDL H412 C41 C42 109.470 3.000
CDL H411 C41 C42 109.470 3.000
CDL C41 C42 H422 109.470 3.000
CDL C41 C42 H421 109.470 3.000
CDL C41 C42 C43 111.000 3.000
CDL H422 C42 H421 107.900 3.000
CDL H422 C42 C43 109.470 3.000
CDL H421 C42 C43 109.470 3.000
CDL C42 C43 H432 109.470 3.000
CDL C42 C43 H431 109.470 3.000
CDL C42 C43 C44 111.000 3.000
CDL H432 C43 H431 107.900 3.000
CDL H432 C43 C44 109.470 3.000
CDL H431 C43 C44 109.470 3.000
CDL C43 C44 H442 109.470 3.000
CDL C43 C44 H441 109.470 3.000
CDL C43 C44 C45 111.000 3.000
CDL H442 C44 H441 107.900 3.000
CDL H442 C44 C45 109.470 3.000
CDL H441 C44 C45 109.470 3.000
CDL C44 C45 H452 109.470 3.000
CDL C44 C45 H451 109.470 3.000
CDL C44 C45 C46 111.000 3.000
CDL H452 C45 H451 107.900 3.000
CDL H452 C45 C46 109.470 3.000
CDL H451 C45 C46 109.470 3.000
CDL C45 C46 H462 109.470 3.000
CDL C45 C46 H461 109.470 3.000
CDL C45 C46 C47 111.000 3.000
CDL H462 C46 H461 107.900 3.000
CDL H462 C46 C47 109.470 3.000
CDL H461 C46 C47 109.470 3.000
CDL C46 C47 H471 109.470 3.000
CDL C46 C47 H472 109.470 3.000
CDL C46 C47 H473 109.470 3.000
CDL H471 C47 H472 109.470 3.000
CDL H471 C47 H473 109.470 3.000
CDL H472 C47 H473 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
CDL var_1 OB9 CB7 C71 C72 -0.033 20.000 3
CDL var_2 CB7 C71 C72 C73 179.945 20.000 3
CDL var_3 C71 C72 C73 C74 180.000 20.000 3
CDL var_4 C72 C73 C74 C75 -179.943 20.000 3
CDL var_5 C73 C74 C75 C76 -179.943 20.000 3
CDL var_6 C74 C75 C76 C77 180.000 20.000 3
CDL var_7 C75 C76 C77 C78 179.966 20.000 3
CDL var_8 C76 C77 C78 C79 180.000 20.000 3
CDL var_9 C77 C78 C79 C80 -179.969 20.000 3
CDL var_10 C78 C79 C80 C81 179.997 20.000 3
CDL var_11 C79 C80 C81 C82 179.966 20.000 3
CDL var_12 C80 C81 C82 C83 179.987 20.000 3
CDL var_13 C81 C82 C83 C84 180.000 20.000 3
CDL var_14 C82 C83 C84 C85 -179.984 20.000 3
CDL var_15 C83 C84 C85 C86 -179.963 20.000 3
CDL var_16 C84 C85 C86 C87 180.000 20.000 3
CDL var_17 C85 C86 C87 H873 -60.026 20.000 3
CDL var_18 OB9 CB7 OB8 CB6 0.009 20.000 1
CDL var_19 CB7 OB8 CB6 CB4 -179.990 20.000 1
CDL var_20 OB8 CB6 CB4 CB3 -175.023 20.000 3
CDL var_21 CB6 CB4 OB6 CB5 -92.408 20.000 1
CDL var_22 CB4 OB6 CB5 OB7 -5.228 20.000 1
CDL var_23 OB6 CB5 C51 C52 -174.644 20.000 3
CDL var_24 CB5 C51 C52 C53 -175.884 20.000 3
CDL var_25 C51 C52 C53 C54 175.374 20.000 3
CDL var_26 C52 C53 C54 C55 -175.390 20.000 3
CDL var_27 C53 C54 C55 C56 175.345 20.000 3
CDL var_28 C54 C55 C56 C57 -175.363 20.000 3
CDL var_29 C55 C56 C57 C58 175.384 20.000 3
CDL var_30 C56 C57 C58 C59 175.319 20.000 3
CDL var_31 C57 C58 C59 C60 175.306 20.000 3
CDL var_32 C58 C59 C60 C61 -175.363 20.000 3
CDL var_33 C59 C60 C61 C62 -175.335 20.000 3
CDL var_34 C60 C61 C62 C63 180.000 20.000 3
CDL var_35 C61 C62 C63 C64 -179.962 20.000 3
CDL var_36 C62 C63 C64 C65 -179.962 20.000 3
CDL var_37 C63 C64 C65 C66 -179.983 20.000 3
CDL var_38 C64 C65 C66 C67 -179.983 20.000 3
CDL var_39 C65 C66 C67 H673 -179.994 20.000 3
CDL var_40 CB6 CB4 CB3 OB5 173.381 20.000 3
CDL var_41 CB4 CB3 OB5 PB2 -175.085 20.000 1
CDL var_42 CB3 OB5 PB2 OB2 178.467 20.000 1
CDL var_43 OB5 PB2 OB2 CB2 -173.114 20.000 1
CDL var_44 PB2 OB2 CB2 C1 -175.022 20.000 1
CDL var_45 OB2 CB2 C1 CA2 -175.096 20.000 3
CDL var_46 CB2 C1 O1 H1O1 60.076 20.000 1
CDL var_47 CB2 C1 CA2 OA2 175.099 20.000 3
CDL var_48 C1 CA2 OA2 PA1 175.652 20.000 1
CDL var_49 CA2 OA2 PA1 OA5 -173.115 20.000 1
CDL var_50 OA2 PA1 OA5 CA3 173.115 20.000 1
CDL var_51 PA1 OA5 CA3 CA4 -175.110 20.000 1
CDL var_52 OA5 CA3 CA4 CA6 -174.983 20.000 3
CDL var_53 CA3 CA4 OA6 CA5 -97.128 20.000 1
CDL var_54 CA4 OA6 CA5 OA7 0.661 20.000 1
CDL var_55 OA6 CA5 C11 C12 -174.619 20.000 3
CDL var_56 CA5 C11 C12 C13 -175.846 20.000 3
CDL var_57 C11 C12 C13 C14 175.359 20.000 3
CDL var_58 C12 C13 C14 C15 -175.410 20.000 3
CDL var_59 C13 C14 C15 C16 175.334 20.000 3
CDL var_60 C14 C15 C16 C17 175.285 20.000 3
CDL var_61 C15 C16 C17 C18 175.314 20.000 3
CDL var_62 C16 C17 C18 C19 -175.327 20.000 3
CDL var_63 C17 C18 C19 C20 -175.339 20.000 3
CDL var_64 C18 C19 C20 C21 175.362 20.000 3
CDL var_65 C19 C20 C21 C22 -175.386 20.000 3
CDL var_66 C20 C21 C22 C23 175.316 20.000 3
CDL var_67 C21 C22 C23 C24 175.388 20.000 3
CDL var_68 C22 C23 C24 C25 -175.321 20.000 3
CDL var_69 C23 C24 C25 C26 175.300 20.000 3
CDL var_70 C24 C25 C26 C27 175.295 20.000 3
CDL var_71 C25 C26 C27 H273 -60.015 20.000 3
CDL var_72 CA3 CA4 CA6 OA8 174.976 20.000 3
CDL var_73 CA4 CA6 OA8 CA7 179.987 20.000 1
CDL var_74 CA6 OA8 CA7 C31 -179.993 20.000 1
CDL var_75 OA8 CA7 C31 C32 -179.998 20.000 3
CDL var_76 CA7 C31 C32 C33 -179.986 20.000 3
CDL var_77 C31 C32 C33 C34 179.997 20.000 3
CDL var_78 C32 C33 C34 C35 179.959 20.000 3
CDL var_79 C33 C34 C35 C36 180.000 20.000 3
CDL var_80 C34 C35 C36 C37 -179.962 20.000 3
CDL var_81 C35 C36 C37 C38 179.990 20.000 3
CDL var_82 C36 C37 C38 C39 179.990 20.000 3
CDL var_83 C37 C38 C39 C40 180.000 20.000 3
CDL var_84 C38 C39 C40 C41 180.000 20.000 3
CDL var_85 C39 C40 C41 C42 180.000 20.000 3
CDL var_86 C40 C41 C42 C43 179.965 20.000 3
CDL var_87 C41 C42 C43 C44 -179.997 20.000 3
CDL var_88 C42 C43 C44 C45 -179.962 20.000 3
CDL var_89 C43 C44 C45 C46 179.997 20.000 3
CDL var_90 C44 C45 C46 C47 179.997 20.000 3
CDL var_91 C45 C46 C47 H473 -59.975 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
CDL chir_01 C1 O1 CA2 CB2 both
CDL chir_02 CA4 CA3 OA6 CA6 positive
CDL chir_03 CB4 CB3 OB6 CB6 positive
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
CDL plan-1 CA5 0.020
CDL plan-1 OA6 0.020
CDL plan-1 OA7 0.020
CDL plan-1 C11 0.020
CDL plan-2 CA7 0.020
CDL plan-2 OA8 0.020
CDL plan-2 OA9 0.020
CDL plan-2 C31 0.020
CDL plan-3 CB5 0.020
CDL plan-3 OB6 0.020
CDL plan-3 OB7 0.020
CDL plan-3 C51 0.020
CDL plan-4 CB7 0.020
CDL plan-4 OB8 0.020
CDL plan-4 OB9 0.020
CDL plan-4 C71 0.020
# ------------------------------------------------------
|
