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4-n-Butyl-4กไ-cyanobiphenyl |
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ID: B184387 CAS:52709-83-8 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N#Cc1ccc(c2ccc(cc2)CCCC)cc1 FORMULA: C17H17N
MASS: 235.3236
EXACT MASS: 235.1360995
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.7504 0.0000
C 3 3.4329 2.9958 0.0000
C 4 2.7043 2.2500 0.7458 0.0000
C 5 2.2500 1.9845 1.2956 0.7504 0.0000
C 6 2.6057 1.9923 1.2885 0.7463 1.3000 0.0000
C 7 3.9689 3.4370 0.7525 1.2993 1.9849 1.4917
C 8 3.7500 3.4370 0.7525 1.2993 1.5000 1.9787
C 9 1.2993 0.7500 2.2458 1.5000 1.2993 1.3065
C 10 1.9912 1.3065 1.9727 1.2921 1.4967 0.7500
C 11 1.5083 1.3065 1.9727 1.2921 0.7417 1.5008
C 12 4.5000 4.1759 1.3029 1.9845 2.2500 2.5914
C 13 4.6817 4.1746 1.2988 1.9818 2.5944 2.2417
C 14 4.9140 4.4958 1.5000 2.2458 2.7002 2.6921
C 15 5.6583 5.2458 2.2500 2.9958 3.4329 3.4247
C 16 6.1375 5.6615 2.7064 3.4355 3.9662 3.7417
C 17 6.8717 6.4068 3.4388 4.1740 4.6806 4.4917
C 18 7.3837 6.8717 3.9688 4.6806 5.2459 4.9083
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.3000 0.0000
C 9 2.7043 2.7043 0.0000
C 10 2.2417 2.5914 0.7546 0.0000
C 11 2.5914 2.2417 0.7546 1.3000 0.0000
C 12 1.5008 0.7500 3.4370 3.2619 2.9917 0.0000
C 13 0.7500 1.4936 3.4355 2.9917 3.2586 1.2917
C 14 1.2956 1.2956 3.7458 3.4247 3.4247 0.7483
C 15 1.9805 1.9805 4.4958 4.1636 4.1636 1.2956
C 16 2.2500 2.5944 4.9171 4.4917 4.6737 1.9795
C 17 3.0000 3.2646 5.6610 5.2417 5.3975 2.5923
C 18 3.4347 3.8916 6.1366 5.6528 5.9415 3.2626
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 0.7411 0.0000
C 15 1.2915 0.7500 0.0000
C 16 1.5000 1.2988 0.7454 0.0000
C 17 2.2500 1.9844 1.2967 0.7500 0.0000
C 18 2.7033 2.5960 1.9800 1.2972 0.7504 0.0000
ATOMIC CHARGES
N 1 -0.1908306591
C 2 0.1004132008
C 3 -0.0000192958
C 4 0.0000396584
C 5 0.0006884485
C 6 0.0006884485
C 7 -0.0003225279
C 8 -0.0003225279
C 9 0.0684478055
C 10 0.0102761819
C 11 0.0102761819
C 12 -0.0042665744
C 13 -0.0042665744
C 14 -0.0221875252
C 15 0.0263531455
C 16 0.0046770968
C 17 0.0003447053
C 18 0.0000108114
BOND ANGLES
4 6 10 Car Car Car 119.430
6 10 9 Car Car Car 120.528
14 13 7 Car Car Car 120.655
13 7 3 Car Car Car 119.625
10 6 4 Car Car Car 119.430
6 4 5 Car Car Car 120.589
7 13 14 Car Car Car 120.655
13 14 12 Car Car Car 120.276
TORSION ANGLES
7 3 4 5 179.974
7 3 4 6 0.026
8 3 4 5 0.026
8 3 4 6 179.974
3 4 5 11 179.974
6 4 5 11 0.026
4 5 11 9 0.026
4 6 10 9 0.026
13 7 3 4 179.974
13 7 3 8 0.026
12 8 3 4 179.974
12 8 3 7 0.026
10 9 2 1 179.974
11 9 2 1 0.026
6 10 9 2 179.974
6 10 9 11 0.026
5 11 9 2 179.974
5 11 9 10 0.026
14 12 8 3 0.026
14 13 7 3 0.026
15 14 12 8 179.974
13 14 12 8 0.026
16 15 14 12 179.974
16 15 14 13 0.026
17 16 15 14 179.974
18 17 16 15 179.974
10 6 4 3 179.974
10 6 4 5 0.026
7 13 14 12 0.026
7 13 14 15 179.974
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