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2-Bromonaphthalene |
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ID: B187202 CAS:580-13-2 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12cc(ccc1cccc2)Br FORMULA: C10H7Br
MASS: 207.0666
EXACT MASS: 205.9731122
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.7504 0.0000
C 3 0.7504 1.3000 0.0000
C 4 1.2993 1.5008 0.7500 0.0000
C 5 1.2993 0.7500 1.5008 1.3000 0.0000
C 6 1.5000 1.2993 1.2993 0.7504 0.7504 0.0000
Br 7 1.9849 1.2993 2.2512 1.9857 0.7504 1.3000
C 8 0.7500 1.2993 1.2993 1.9845 1.9845 2.2500
C 9 1.3000 1.9857 0.7504 1.2993 2.2512 1.9849
C 10 1.2993 1.9849 1.5000 2.2500 2.5986 2.7043
C 11 1.5008 2.2512 1.2993 1.9845 2.7052 2.5986
Br 7 C 8 C 9 C 10 C 11
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Br 7 0.0000
C 8 2.5986 0.0000
C 9 3.0017 1.5008 0.0000
C 10 3.2700 0.7504 1.2993 0.0000
C 11 3.4384 1.3000 0.7500 0.7504 0.0000
ATOMIC CHARGES
C 1 0.0004899236
C 2 0.0066954190
C 3 0.0000307281
C 4 0.0005051913
C 5 0.0345659851
C 6 0.0066956108
Br 7 -0.0489988972
C 8 0.0000154603
C 9 0.0000003842
C 10 0.0000001925
C 11 0.0000000023
BOND ANGLES
6 5 2 Car Car Car 119.982
5 2 1 Car Car Car 119.982
11 9 3 Car Car Car 119.982
9 3 1 Car Car Car 120.037
3 9 11 Car Car Car 119.982
9 11 10 Car Car Car 119.982
2 5 6 Car Car Car 119.982
5 6 4 Car Car Car 120.037
TORSION ANGLES
5 2 1 3 0.026
5 2 1 8 179.974
4 3 1 2 0.026
4 3 1 8 179.974
9 3 1 2 179.974
9 3 1 8 0.026
6 4 3 1 0.026
6 4 3 9 179.974
7 5 2 1 179.974
6 5 2 1 0.026
5 6 4 3 0.026
10 8 1 2 179.974
10 8 1 3 0.026
11 9 3 1 0.026
11 9 3 4 179.974
11 10 8 1 0.026
9 11 10 8 0.026
3 9 11 10 0.026
2 5 6 4 0.026
7 5 6 4 179.974
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