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Di-n-octyltin oxide |
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ID: API-42662 CAS:870-08-6 Supplier:APIchem SMILES:[Sn](=O)(CCCCCCCC)CCCCCCCC ChemMol.com FORMULA: C16H34OSn
MASS: 361.1416
EXACT MASS: 362.1631597
INTERATOMIC DISTANCES
Sn 1 O 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
Sn 1 0.0000
O 2 1.0000 0.0000
C 3 2.6458 3.0000 0.0000
C 4 2.6458 3.0000 5.1962 0.0000
C 5 1.7321 2.0000 1.0000 4.3590 0.0000
C 6 1.7320 2.0000 4.3589 1.0001 3.4641 0.0000
C 7 3.4641 3.6055 1.0000 6.0828 1.7320 5.1961
C 8 3.4641 3.6055 6.0828 1.0000 5.1962 1.7321
C 9 1.0000 1.7320 1.7321 3.4641 1.0001 2.6457
C 10 1.0000 1.7320 3.4641 1.7321 2.6458 1.0000
C 11 4.3589 4.5826 1.7320 6.9282 2.6457 6.0827
C 12 4.3589 4.5826 6.9282 1.7320 6.0828 2.6458
C 13 5.1962 5.2915 2.6458 7.8103 3.4641 6.9282
C 14 5.1962 5.2915 7.8103 2.6458 6.9283 3.4642
C 15 6.0828 6.2450 8.6603 3.4641 7.8103 4.3590
C 16 6.0828 6.2450 3.4641 8.6603 4.3589 7.8102
C 17 6.9282 7.0000 4.3589 9.5394 5.1961 8.6602
C 18 6.9282 7.0000 9.5394 4.3589 8.6603 5.1962
H 19 2.4059 2.9561 4.8211 0.6201 4.0507 1.0813
H 20 3.1512 3.5889 5.6148 0.6200 4.8282 1.5968
H 21 3.1512 3.5889 0.6200 5.6148 1.5967 4.8281
H 22 2.4060 2.9562 0.6200 4.8212 1.0813 4.0507
H 23 3.1022 3.1102 1.0812 5.7470 1.4155 4.8210
H 24 3.8917 3.8981 1.5967 6.5338 2.1828 5.6147
H 25 3.8917 3.8981 6.5338 1.5967 5.6148 2.1829
H 26 3.1022 3.1102 5.7470 1.0812 4.8211 1.4156
H 27 1.4155 1.4332 1.5968 4.0507 0.6200 3.1021
H 28 2.1829 2.1944 1.0812 4.8282 0.6199 3.8917
H 29 2.1829 2.1944 4.8282 1.0812 3.8918 0.6200
H 30 1.4155 1.4332 4.0507 1.5968 3.1022 0.6199
H 31 1.5968 2.3452 1.4156 3.8918 1.0813 3.1512
H 32 1.0813 2.0296 2.1829 3.1022 1.5968 2.4059
H 33 1.0813 2.0296 3.1022 2.1829 2.4060 1.5967
H 34 1.5968 2.3452 3.8918 1.4156 3.1513 1.0812
H 35 4.8282 5.1246 2.1829 7.3422 3.1512 6.5339
H 36 4.0507 4.3998 1.4156 6.5470 2.4059 5.7469
H 37 4.0507 4.3998 6.5470 1.4156 5.7470 2.4060
H 38 4.8281 5.1245 7.3421 2.1828 6.5339 3.1512
H 39 5.6148 5.6193 8.2506 3.1512 7.3422 3.8918
H 40 4.8210 4.8263 7.4597 2.4059 6.5469 3.1022
H 41 4.8210 4.8263 2.4059 7.4597 3.1021 6.5468
H 42 5.6148 5.6193 3.1512 8.2506 3.8917 7.3421
H 43 6.5339 6.7558 3.8917 9.0712 4.8281 8.2505
H 44 5.7470 5.9982 3.1022 8.2754 4.0507 7.4597
H 45 5.7469 5.9981 8.2753 3.1021 7.4597 4.0507
H 46 6.5339 6.7558 9.0712 3.8917 8.2506 4.8282
H 47 6.6399 6.6344 4.1517 9.2744 4.9155 8.3674
H 48 7.4715 7.4969 4.9339 10.0957 5.7414 9.2023
H 49 7.2581 7.3996 4.6402 9.8364 5.5322 8.9863
H 50 7.2581 7.3996 9.8364 4.6402 8.9864 5.5323
H 51 7.4715 7.4969 10.0957 4.9339 9.2024 5.7415
H 52 6.6399 6.6344 9.2744 4.1517 8.3675 4.9156
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 6.9282 0.0000
C 9 2.6458 4.3589 0.0000
C 10 4.3589 2.6458 1.7320 0.0000
C 11 1.0000 7.8102 3.4641 5.1961 0.0000
C 12 7.8102 1.0000 5.1961 3.4641 8.6602 0.0000
C 13 1.7321 8.6603 4.3590 6.0828 1.0001 9.5394
C 14 8.6603 1.7321 6.0828 4.3590 9.5394 1.0001
C 15 9.5394 2.6458 6.9282 5.1962 10.3923 1.7321
C 16 2.6458 9.5394 5.1962 6.9282 1.7321 10.3923
C 17 3.4641 10.3923 6.0828 7.8102 2.6458 11.2694
C 18 10.3923 3.4641 7.8102 6.0828 11.2694 2.6458
H 19 5.7469 1.5968 3.1021 1.4156 6.5469 2.1829
H 20 6.5339 1.0813 3.8917 2.1829 7.3421 1.4156
H 21 1.0813 6.5339 2.1829 3.8917 1.4156 7.3421
H 22 1.5967 5.7470 1.4157 3.1022 2.1828 6.5470
H 23 0.6199 6.5469 2.4060 4.0507 1.5967 7.4597
H 24 0.6199 7.3421 3.1512 4.8281 1.0812 8.2505
H 25 7.3421 0.6199 4.8281 3.1512 8.2505 1.0812
H 26 6.5469 0.6199 4.0507 2.4060 7.4597 1.5967
H 27 2.1829 4.8210 1.0812 2.4059 3.1512 5.7469
H 28 1.4155 5.6148 1.5968 3.1512 2.4059 6.5338
H 29 5.6148 1.4155 3.1512 1.5968 6.5338 2.4059
H 30 4.8210 2.1829 2.4059 1.0812 5.7469 3.1512
H 31 2.4059 4.8282 0.6201 2.1829 3.1021 5.6148
H 32 3.1512 4.0507 0.6200 1.4156 3.8917 4.8211
H 33 4.0507 3.1512 1.4156 0.6200 4.8211 3.8917
H 34 4.8282 2.4059 2.1829 0.6201 5.6148 3.1021
H 35 1.5968 8.2506 3.8918 5.6148 0.6201 9.0712
H 36 1.0813 7.4597 3.1022 4.8211 0.6200 8.2753
H 37 7.4597 1.0813 4.8211 3.1022 8.2753 0.6200
H 38 8.2505 1.5967 5.6147 3.8917 9.0711 0.6200
H 39 9.0712 2.1829 6.5338 4.8282 9.9726 1.5968
H 40 8.2753 1.4155 5.7469 4.0507 9.1796 1.0812
H 41 1.4155 8.2753 4.0507 5.7469 1.0812 9.1796
H 42 2.1829 9.0712 4.8282 6.5338 1.5968 9.9726
H 43 3.1512 9.9726 5.6148 7.3421 2.1829 10.8012
H 44 2.4060 9.1797 4.8212 6.5470 1.4157 10.0051
H 45 9.1796 2.4059 6.5469 4.8211 10.0050 1.4156
H 46 9.9726 3.1512 7.3421 5.6148 10.8012 2.1829
H 47 3.1995 10.0966 5.8449 7.5557 2.5121 10.9973
H 48 4.0130 10.9336 6.6486 8.3704 3.2380 11.8230
H 49 3.8121 10.7158 6.3723 8.1043 2.9083 11.5684
H 50 10.7158 3.8121 8.1043 6.3723 11.5684 2.9083
H 51 10.9336 4.0130 8.3704 6.6486 11.8230 3.2380
H 52 10.0966 3.1995 7.5557 5.8449 10.9973 2.5121
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 10.3924 0.0000
C 15 11.2695 1.0000 0.0000
C 16 1.0000 11.2695 12.1244 0.0000
C 17 1.7320 12.1244 13.0000 1.0000 0.0000
C 18 12.1244 1.7320 1.0000 13.0000 13.8564 0.0000
H 19 7.4597 3.1513 3.8918 8.2753 9.1796 4.8282
H 20 8.2506 2.4060 3.1022 9.0712 9.9726 4.0507
H 21 2.4060 8.2506 9.0712 3.1022 4.0507 9.9726
H 22 3.1512 7.4598 8.2754 3.8917 4.8281 9.1797
H 23 2.1829 8.2754 9.1797 3.1512 3.8917 10.0051
H 24 1.4156 9.0712 9.9726 2.4060 3.1022 10.8012
H 25 9.0712 1.4156 2.4060 9.9726 10.8012 3.1022
H 26 8.2754 2.1829 3.1512 9.1797 10.0051 3.8917
H 27 3.8918 6.5469 7.4597 4.8282 5.6148 8.2753
H 28 3.1022 7.3422 8.2506 4.0507 4.8210 9.0712
H 29 7.3422 3.1022 4.0507 8.2506 9.0712 4.8210
H 30 6.5469 3.8918 4.8282 7.4597 8.2753 5.6148
H 31 4.0507 6.5340 7.3422 4.8211 5.7469 8.2506
H 32 4.8282 5.7470 6.5470 5.6148 6.5339 7.4597
H 33 5.7470 4.8282 5.6148 6.5470 7.4597 6.5339
H 34 6.5340 4.0507 4.8211 7.3422 8.2506 5.7469
H 35 1.0813 9.9727 10.8013 1.4156 2.4059 11.6976
H 36 1.5968 9.1797 10.0051 2.1829 3.1512 10.9035
H 37 9.1797 1.5968 2.1829 10.0051 10.9035 3.1512
H 38 9.9726 1.0813 1.4157 10.8012 11.6975 2.4060
H 39 10.8013 0.6199 1.0812 11.6976 12.5319 1.4155
H 40 10.0051 0.6200 1.5968 10.9035 11.7354 2.1829
H 41 0.6200 10.0051 10.9035 1.5968 2.1829 11.7354
H 42 0.6199 10.8013 11.6976 1.0812 1.4155 12.5319
H 43 1.5967 11.6976 12.5319 0.6200 1.0813 13.4244
H 44 1.0813 10.9036 11.7355 0.6200 1.5967 12.6296
H 45 10.9035 1.0812 0.6201 11.7354 12.6295 1.5968
H 46 11.6976 1.5967 0.6200 12.5319 13.4244 1.0813
H 47 1.5200 11.8266 12.7227 1.1766 0.6200 13.5570
H 48 2.2900 12.6651 13.5515 1.6199 0.6200 14.3966
H 49 2.1114 12.4460 13.3005 1.1766 0.6200 14.1766
H 50 12.4460 2.1114 1.1766 13.3005 14.1766 0.6200
H 51 12.6651 2.2900 1.6199 13.5515 14.3966 0.6200
H 52 11.8266 1.5200 1.1766 12.7227 13.5570 0.6200
H 19 H 20 H 21 H 22 H 23 H 24
------------------------------------------------------------------
H 19 0.0000
H 20 0.7971 0.0000
H 21 5.1961 5.9932 0.0000
H 22 4.3991 5.1962 0.7970 0.0000
H 23 5.4611 6.2332 1.4515 1.6888 0.0000
H 24 6.2331 7.0108 1.6888 2.2063 0.7970 0.0000
H 25 2.2064 1.6888 7.0108 6.2332 6.9282 7.7252
H 26 1.6889 1.4515 6.2332 5.4612 6.1312 6.9282
H 27 3.8189 4.5664 2.2064 1.6889 1.7321 2.5291
H 28 4.5664 5.3283 1.6888 1.4515 0.9350 1.7320
H 29 1.4515 1.6888 5.3283 4.5665 5.1962 5.9932
H 30 1.6888 2.2064 4.5664 3.8190 4.3991 5.1961
H 31 3.4641 4.2612 1.7320 0.9350 2.3121 2.9752
H 32 2.6670 3.4641 2.5291 1.7321 2.9753 3.6917
H 33 1.7320 2.5291 3.4641 2.6671 3.8190 4.5664
H 34 0.9349 1.7320 4.2612 3.4642 4.5665 5.3283
H 35 6.9282 7.7253 1.7321 2.5291 2.2064 1.6889
H 36 6.1311 6.9282 0.9350 1.7320 1.6888 1.4515
H 37 1.7321 0.9350 6.9282 6.1312 7.1458 7.9279
H 38 2.5291 1.7320 7.7252 6.9282 7.9279 8.7127
H 39 3.6918 2.9753 8.7128 7.9280 8.6603 9.4573
H 40 2.9753 2.3121 7.9279 7.1458 7.8632 8.6602
H 41 7.1457 7.9279 2.3121 2.9752 1.7320 0.9350
H 42 7.9279 8.7128 2.9753 3.6917 2.5291 1.7321
H 43 8.6602 9.4573 3.4641 4.2611 3.6917 2.9753
H 44 7.8632 8.6603 2.6671 3.4641 2.9753 2.3122
H 45 3.4641 2.6670 8.6602 7.8632 8.8488 9.6359
H 46 4.2612 3.4641 9.4573 8.6603 9.6360 10.4246
H 47 8.9464 9.7329 3.9245 4.6701 3.5531 2.7563
H 48 9.7497 10.5403 4.6496 5.4200 4.4026 3.6063
H 49 9.4479 10.2442 4.2642 5.0576 4.2935 3.5240
H 50 5.0577 4.2642 10.2442 9.4480 10.3534 11.1468
H 51 5.4201 4.6496 10.5403 9.7498 10.5320 11.3289
H 52 4.6702 3.9245 9.7329 8.9465 9.6840 10.4810
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 0.7970 0.0000
H 27 5.1961 4.3991 0.0000
H 28 5.9932 5.1962 0.7971 0.0000
H 29 1.7320 0.9350 3.4641 4.2612 0.0000
H 30 2.5291 1.7321 2.6670 3.4641 0.7971 0.0000
H 31 5.3283 4.5665 1.4515 1.6888 3.6918 2.9753
H 32 4.5664 3.8190 1.6888 2.2064 2.9753 2.3121
H 33 3.6917 2.9753 2.3121 2.9753 2.2064 1.6888
H 34 2.9752 2.3121 2.9753 3.6918 1.6888 1.4515
H 35 8.7128 7.9280 3.6918 2.9753 7.0109 6.2332
H 36 7.9279 7.1458 2.9753 2.3121 6.2332 5.4611
H 37 1.4515 1.6888 5.4611 6.2332 2.3121 2.9753
H 38 1.6888 2.2063 6.2331 7.0108 2.9752 3.6917
H 39 1.7321 2.5291 6.9282 7.7253 3.4641 4.2612
H 40 0.9350 1.7320 6.1311 6.9282 2.6670 3.4641
H 41 8.6602 7.8632 3.4641 2.6670 6.9282 6.1311
H 42 9.4573 8.6603 4.2612 3.4641 7.7253 6.9282
H 43 10.4246 9.6360 5.3283 4.5664 8.7128 7.9279
H 44 9.6360 8.8489 4.5665 3.8190 7.9280 7.1458
H 45 2.3121 2.9752 7.1457 7.9279 3.8189 4.5664
H 46 2.9753 3.6917 7.9279 8.7128 4.5664 5.3283
H 47 10.4810 9.6840 5.2851 4.4880 8.7490 7.9519
H 48 11.3289 10.5320 6.1338 5.3370 9.5971 8.8001
H 49 11.1468 10.3534 5.9908 5.2069 9.4233 8.6312
H 50 3.5240 4.2935 8.6312 9.4233 5.2069 5.9908
H 51 3.6063 4.4026 8.8001 9.5971 5.3370 6.1338
H 52 2.7563 3.5531 7.9519 8.7490 4.4880 5.2851
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.7971 0.0000
H 33 1.7321 0.9350 0.0000
H 34 2.5292 1.7321 0.7971 0.0000
H 35 3.4641 4.2612 5.1962 5.9933 0.0000
H 36 2.6670 3.4641 4.3991 5.1962 0.7971 0.0000
H 37 5.1962 4.3991 3.4641 2.6670 8.6603 7.8632
H 38 5.9932 5.1961 4.2611 3.4640 9.4573 8.6602
H 39 7.0109 6.2332 5.3283 4.5664 10.4247 9.6360
H 40 6.2332 5.4611 4.5664 3.8189 9.6360 8.8488
H 41 3.8189 4.5664 5.4611 6.2332 1.4515 1.6888
H 42 4.5664 5.3283 6.2332 7.0109 1.6888 2.2064
H 43 5.1961 5.9932 6.9282 7.7253 1.7320 2.5291
H 44 4.3991 5.1962 6.1312 6.9283 0.9350 1.7321
H 45 6.9282 6.1311 5.1961 4.3990 10.3923 9.5952
H 46 7.7253 6.9282 5.9932 5.1961 11.1894 10.3923
H 47 5.5630 6.3338 7.2452 8.0265 2.4199 3.0828
H 48 6.3323 7.1146 8.0360 8.8238 3.0231 3.7599
H 49 5.9896 6.7849 7.7181 8.5141 2.5475 3.3355
H 50 8.5141 7.7181 6.7849 5.9896 11.9749 11.1784
H 51 8.8238 8.0360 7.1146 6.3323 12.2613 11.4689
H 52 8.0265 7.2452 6.3338 5.5630 11.4472 10.6576
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.7970 0.0000
H 39 2.2064 1.6889 0.0000
H 40 1.6888 1.4515 0.7971 0.0000
H 41 8.8488 9.6359 10.3923 9.5952 0.0000
H 42 9.6360 10.4246 11.1894 10.3923 0.7971 0.0000
H 43 10.3923 11.1893 12.1423 11.3513 2.2064 1.6888
H 44 9.5953 10.3923 11.3514 10.5613 1.6889 1.4515
H 45 1.7320 0.9350 1.4515 1.6888 10.5612 11.3513
H 46 2.5291 1.7321 1.6888 2.2064 11.3513 12.1423
H 47 10.6576 11.4471 12.2131 11.4160 1.8217 1.0254
H 48 11.4689 12.2612 13.0608 12.2638 2.6726 1.8777
H 49 11.1784 11.9748 12.8727 12.0783 2.6420 1.9300
H 50 3.3355 2.5476 1.9300 2.6420 12.0783 12.8727
H 51 3.7599 3.0232 1.8777 2.6726 12.2638 13.0608
H 52 3.0828 2.4200 1.0254 1.8217 11.4160 12.2131
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.7970 0.0000
H 45 12.1243 11.3273 0.0000
H 46 12.9214 12.1244 0.7971 0.0000
H 47 1.5201 1.7880 12.3745 13.1660 0.0000
H 48 1.6310 2.2128 13.1914 13.9850 0.8768 0.0000
H 49 0.8924 1.6343 12.9092 13.7059 1.2399 0.8768
H 50 13.7059 12.9093 1.6344 0.8924 13.8979 14.7277
H 51 13.9850 13.1915 2.2128 1.6310 14.0851 14.9302
H 52 13.1660 12.3746 1.7880 1.5201 13.2364 14.0851
H 49 H 50 H 51 H 52
--------------------------------------------
H 49 0.0000
H 50 14.4764 0.0000
H 51 14.7277 0.8768 0.0000
H 52 13.8979 1.2399 0.8768 0.0000
ATOMIC CHARGES
Sn 1 0.0000000000
O 2 0.0000000000
C 3 0.0000000000
C 4 0.0000000000
C 5 0.0000000000
C 6 0.0000000000
C 7 0.0000000000
C 8 0.0000000000
C 9 0.0000000000
C 10 0.0000000000
C 11 0.0000000000
C 12 0.0000000000
C 13 0.0000000000
C 14 0.0000000000
C 15 0.0000000000
C 16 0.0000000000
C 17 0.0000000000
C 18 0.0000000000
H 19 0.0000000000
H 20 0.0000000000
H 21 0.0000000000
H 22 0.0000000000
H 23 0.0000000000
H 24 0.0000000000
H 25 0.0000000000
H 26 0.0000000000
H 27 0.0000000000
H 28 0.0000000000
H 29 0.0000000000
H 30 0.0000000000
H 31 0.0000000000
H 32 0.0000000000
H 33 0.0000000000
H 34 0.0000000000
H 35 0.0000000000
H 36 0.0000000000
H 37 0.0000000000
H 38 0.0000000000
H 39 0.0000000000
H 40 0.0000000000
H 41 0.0000000000
H 42 0.0000000000
H 43 0.0000000000
H 44 0.0000000000
H 45 0.0000000000
H 46 0.0000000000
H 47 0.0000000000
H 48 0.0000000000
H 49 0.0000000000
H 50 0.0000000000
H 51 0.0000000000
H 52 0.0000000000
BOND ANGLES
9 1 2 C3 Sn O2 120.001
10 1 2 C3 Sn O2 120.001
2 1 9 O2 Sn C3 120.001
1 9 31 Sn C3 HC 160.003
1 9 32 Sn C3 HC 80.006
10 1 9 C3 Sn C3 119.999
1 9 31 Sn C3 HC 160.003
1 9 32 Sn C3 HC 80.006
2 1 10 O2 Sn C3 120.001
1 10 33 Sn C3 HC 80.006
1 10 34 Sn C3 HC 160.003
9 1 10 C3 Sn C3 119.999
1 10 33 Sn C3 HC 80.006
1 10 34 Sn C3 HC 160.003
7 3 5 C3 C3 C3 119.999
3 5 9 C3 C3 C3 120.001
3 5 27 C3 C3 HC 160.009
3 5 28 C3 C3 HC 80.000
21 3 5 HC C3 C3 159.996
3 5 9 C3 C3 C3 120.001
3 5 27 C3 C3 HC 160.009
3 5 28 C3 C3 HC 80.000
22 3 5 HC C3 C3 80.006
3 5 9 C3 C3 C3 120.001
3 5 27 C3 C3 HC 160.009
3 5 28 C3 C3 HC 80.000
5 3 7 C3 C3 C3 119.999
3 7 11 C3 C3 C3 119.999
3 7 23 C3 C3 HC 80.000
3 7 24 C3 C3 HC 160.002
21 3 7 HC C3 C3 80.006
3 7 11 C3 C3 C3 119.999
3 7 23 C3 C3 HC 80.000
3 7 24 C3 C3 HC 160.002
22 3 7 HC C3 C3 159.996
3 7 11 C3 C3 C3 119.999
3 7 23 C3 C3 HC 80.000
3 7 24 C3 C3 HC 160.002
5 3 21 C3 C3 HC 159.996
7 3 21 C3 C3 HC 80.006
22 3 21 HC C3 HC 79.990
5 3 22 C3 C3 HC 80.006
7 3 22 C3 C3 HC 159.996
21 3 22 HC C3 HC 79.990
8 4 6 C3 C3 C3 120.001
4 6 10 C3 C3 C3 120.001
4 6 29 C3 C3 HC 79.990
4 6 30 C3 C3 HC 159.999
19 4 6 HC C3 C3 79.996
4 6 10 C3 C3 C3 120.001
4 6 29 C3 C3 HC 79.990
4 6 30 C3 C3 HC 159.999
20 4 6 HC C3 C3 159.993
4 6 10 C3 C3 C3 120.001
4 6 29 C3 C3 HC 79.990
4 6 30 C3 C3 HC 159.999
6 4 8 C3 C3 C3 120.001
4 8 12 C3 C3 C3 119.999
4 8 25 C3 C3 HC 160.002
4 8 26 C3 C3 HC 80.000
19 4 8 HC C3 C3 160.003
4 8 12 C3 C3 C3 119.999
4 8 25 C3 C3 HC 160.002
4 8 26 C3 C3 HC 80.000
20 4 8 HC C3 C3 80.006
4 8 12 C3 C3 C3 119.999
4 8 25 C3 C3 HC 160.002
4 8 26 C3 C3 HC 80.000
6 4 19 C3 C3 HC 79.996
8 4 19 C3 C3 HC 160.003
20 4 19 HC C3 HC 79.997
6 4 20 C3 C3 HC 159.993
8 4 20 C3 C3 HC 80.006
19 4 20 HC C3 HC 79.997
27 5 9 HC C3 C3 79.990
5 9 31 C3 C3 HC 79.996
5 9 32 C3 C3 HC 159.993
28 5 9 HC C3 C3 159.999
5 9 31 C3 C3 HC 79.996
5 9 32 C3 C3 HC 159.993
9 5 27 C3 C3 HC 79.990
28 5 27 HC C3 HC 80.009
9 5 28 C3 C3 HC 159.999
27 5 28 HC C3 HC 80.009
29 6 10 HC C3 C3 160.009
6 10 33 C3 C3 HC 159.996
6 10 34 C3 C3 HC 79.999
30 6 10 HC C3 C3 80.000
6 10 33 C3 C3 HC 159.996
6 10 34 C3 C3 HC 79.999
10 6 29 C3 C3 HC 160.009
30 6 29 HC C3 HC 80.009
10 6 30 C3 C3 HC 80.000
29 6 30 HC C3 HC 80.009
23 7 11 HC C3 C3 160.002
7 11 13 C3 C3 C3 120.001
7 11 35 C3 C3 HC 160.003
7 11 36 C3 C3 HC 80.006
24 7 11 HC C3 C3 80.000
7 11 13 C3 C3 C3 120.001
7 11 35 C3 C3 HC 160.003
7 11 36 C3 C3 HC 80.006
11 7 23 C3 C3 HC 160.002
24 7 23 HC C3 HC 80.002
11 7 24 C3 C3 HC 80.000
23 7 24 HC C3 HC 80.002
25 8 12 HC C3 C3 80.000
8 12 14 C3 C3 C3 120.001
8 12 37 C3 C3 HC 80.006
8 12 38 C3 C3 HC 159.996
26 8 12 HC C3 C3 160.002
8 12 14 C3 C3 C3 120.001
8 12 37 C3 C3 HC 80.006
8 12 38 C3 C3 HC 159.996
12 8 25 C3 C3 HC 80.000
26 8 25 HC C3 HC 80.002
12 8 26 C3 C3 HC 160.002
25 8 26 HC C3 HC 80.002
32 9 31 HC C3 HC 79.997
31 9 32 HC C3 HC 79.997
34 10 33 HC C3 HC 79.997
33 10 34 HC C3 HC 79.997
35 11 13 HC C3 C3 79.996
11 13 16 C3 C3 C3 120.001
11 13 41 C3 C3 HC 79.990
11 13 42 C3 C3 HC 159.999
36 11 13 HC C3 C3 159.993
11 13 16 C3 C3 C3 120.001
11 13 41 C3 C3 HC 79.990
11 13 42 C3 C3 HC 159.999
13 11 35 C3 C3 HC 79.996
36 11 35 HC C3 HC 79.997
13 11 36 C3 C3 HC 159.993
35 11 36 HC C3 HC 79.997
37 12 14 HC C3 C3 159.993
12 14 15 C3 C3 C3 120.001
12 14 39 C3 C3 HC 159.999
12 14 40 C3 C3 HC 79.990
38 12 14 HC C3 C3 80.003
12 14 15 C3 C3 C3 120.001
12 14 39 C3 C3 HC 159.999
12 14 40 C3 C3 HC 79.990
14 12 37 C3 C3 HC 159.993
38 12 37 HC C3 HC 79.990
14 12 38 C3 C3 HC 80.003
37 12 38 HC C3 HC 79.990
41 13 16 HC C3 C3 160.009
13 16 17 C3 C3 C3 119.999
13 16 43 C3 C3 HC 159.996
13 16 44 C3 C3 HC 80.006
42 13 16 HC C3 C3 80.000
13 16 17 C3 C3 C3 119.999
13 16 43 C3 C3 HC 159.996
13 16 44 C3 C3 HC 80.006
16 13 41 C3 C3 HC 160.009
42 13 41 HC C3 HC 80.009
16 13 42 C3 C3 HC 80.000
41 13 42 HC C3 HC 80.009
39 14 15 HC C3 C3 80.000
14 15 18 C3 C3 C3 119.999
14 15 45 C3 C3 HC 79.999
14 15 46 C3 C3 HC 159.996
40 14 15 HC C3 C3 160.009
14 15 18 C3 C3 C3 119.999
14 15 45 C3 C3 HC 79.999
14 15 46 C3 C3 HC 159.996
15 14 39 C3 C3 HC 80.000
40 14 39 HC C3 HC 80.009
15 14 40 C3 C3 HC 160.009
39 14 40 HC C3 HC 80.009
45 15 18 HC C3 C3 160.003
15 18 50 C3 C3 HC 90.001
15 18 51 C3 C3 HC 179.974
15 18 52 C3 C3 HC 89.999
46 15 18 HC C3 C3 80.006
15 18 50 C3 C3 HC 90.001
15 18 51 C3 C3 HC 179.974
15 18 52 C3 C3 HC 89.999
18 15 45 C3 C3 HC 160.003
46 15 45 HC C3 HC 79.997
18 15 46 C3 C3 HC 80.006
45 15 46 HC C3 HC 79.997
43 16 17 HC C3 C3 80.006
16 17 47 C3 C3 HC 89.999
16 17 48 C3 C3 HC 179.974
16 17 49 C3 C3 HC 90.001
44 16 17 HC C3 C3 159.996
16 17 47 C3 C3 HC 89.999
16 17 48 C3 C3 HC 179.974
16 17 49 C3 C3 HC 90.001
17 16 43 C3 C3 HC 80.006
44 16 43 HC C3 HC 79.990
17 16 44 C3 C3 HC 159.996
43 16 44 HC C3 HC 79.990
48 17 47 HC C3 HC 90.000
49 17 47 HC C3 HC 179.974
47 17 48 HC C3 HC 90.000
49 17 48 HC C3 HC 90.000
47 17 49 HC C3 HC 179.974
48 17 49 HC C3 HC 90.000
51 18 50 HC C3 HC 90.000
52 18 50 HC C3 HC 179.974
50 18 51 HC C3 HC 90.000
52 18 51 HC C3 HC 90.000
50 18 52 HC C3 HC 179.974
51 18 52 HC C3 HC 90.000
TORSION ANGLES
2 1 9 5 0.026
2 1 9 31 179.974
2 1 9 32 179.974
10 1 9 5 179.974
10 1 9 31 0.026
10 1 9 32 0.026
2 1 10 6 0.026
2 1 10 33 179.974
2 1 10 34 179.974
9 1 10 6 179.974
9 1 10 33 0.026
9 1 10 34 0.026
7 3 5 9 179.974
7 3 5 27 0.026
7 3 5 28 0.026
21 3 5 9 0.026
21 3 5 27 179.974
21 3 5 28 179.974
22 3 5 9 0.026
22 3 5 27 179.974
22 3 5 28 179.974
5 3 7 11 179.974
5 3 7 23 0.026
5 3 7 24 0.026
21 3 7 11 0.026
21 3 7 23 179.974
21 3 7 24 179.974
22 3 7 11 0.026
22 3 7 23 179.974
22 3 7 24 179.974
8 4 6 10 179.974
8 4 6 29 0.026
8 4 6 30 0.026
19 4 6 10 0.026
19 4 6 29 179.974
19 4 6 30 179.974
20 4 6 10 0.026
20 4 6 29 179.974
20 4 6 30 179.974
6 4 8 12 179.974
6 4 8 25 0.026
6 4 8 26 0.026
19 4 8 12 0.026
19 4 8 25 179.974
19 4 8 26 179.974
20 4 8 12 0.026
20 4 8 25 179.974
20 4 8 26 179.974
3 5 9 1 179.974
3 5 9 31 0.026
3 5 9 32 0.026
27 5 9 1 0.026
27 5 9 31 179.974
27 5 9 32 179.974
28 5 9 1 0.026
28 5 9 31 179.974
28 5 9 32 179.974
4 6 10 1 179.974
4 6 10 33 0.026
4 6 10 34 0.026
29 6 10 1 0.026
29 6 10 33 179.974
29 6 10 34 179.974
30 6 10 1 0.026
30 6 10 33 179.974
30 6 10 34 179.974
3 7 11 13 179.974
3 7 11 35 0.026
3 7 11 36 0.026
23 7 11 13 0.026
23 7 11 35 179.974
23 7 11 36 179.974
24 7 11 13 0.026
24 7 11 35 179.974
24 7 11 36 179.974
4 8 12 14 179.974
4 8 12 37 0.026
4 8 12 38 0.026
25 8 12 14 0.026
25 8 12 37 179.974
25 8 12 38 179.974
26 8 12 14 0.026
26 8 12 37 179.974
26 8 12 38 179.974
7 11 13 16 179.974
7 11 13 41 0.026
7 11 13 42 0.026
35 11 13 16 0.026
35 11 13 41 179.974
35 11 13 42 179.974
36 11 13 16 0.026
36 11 13 41 179.974
36 11 13 42 179.974
8 12 14 15 179.974
8 12 14 39 0.026
8 12 14 40 0.026
37 12 14 15 0.026
37 12 14 39 179.974
37 12 14 40 179.974
38 12 14 15 0.026
38 12 14 39 179.974
38 12 14 40 179.974
11 13 16 17 179.974
11 13 16 43 0.026
11 13 16 44 0.026
41 13 16 17 0.026
41 13 16 43 179.974
41 13 16 44 179.974
42 13 16 17 0.026
42 13 16 43 179.974
42 13 16 44 179.974
12 14 15 18 179.974
12 14 15 45 0.026
12 14 15 46 0.026
39 14 15 18 0.026
39 14 15 45 179.974
39 14 15 46 179.974
40 14 15 18 0.026
40 14 15 45 179.974
40 14 15 46 179.974
14 15 18 50 179.974
14 15 18 51 0.026
14 15 18 52 0.026
45 15 18 50 0.026
45 15 18 51 179.974
45 15 18 52 179.974
46 15 18 50 0.026
46 15 18 51 179.974
46 15 18 52 179.974
13 16 17 47 0.026
13 16 17 48 0.026
13 16 17 49 179.974
43 16 17 47 179.974
43 16 17 48 179.974
43 16 17 49 0.026
44 16 17 47 179.974
44 16 17 48 179.974
44 16 17 49 0.026
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