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2-bromoquinoline |
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ID: B187293 CAS:2005-43-8 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1c(ccc2c1cccc2)Br FORMULA: C9H6BrN
MASS: 208.0546
EXACT MASS: 206.9683612
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.7436 0.0000
C 3 0.7354 1.2840 0.0000
C 4 1.2823 1.4844 0.7462 0.0000
C 5 1.4841 1.2899 1.2870 0.7382 0.0000
C 6 1.2914 0.7504 1.4877 1.2838 0.7424 0.0000
Br 7 1.2882 0.7390 1.9601 2.2233 1.9639 1.2880
C 8 1.2796 1.9625 0.7439 1.2928 1.9670 2.2317
C 9 1.9607 2.2304 1.2882 0.7460 1.2880 1.9673
C 10 1.9633 2.5762 1.2922 1.4951 2.2334 2.6851
C 11 2.2269 2.6814 1.4915 1.2924 1.9660 2.5762
Br 7 C 8 C 9 C 10 C 11
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Br 7 0.0000
C 8 2.5678 0.0000
C 9 2.9693 1.4881 0.0000
C 10 3.2380 0.7482 1.2892 0.0000
C 11 3.4041 1.2956 0.7400 0.7504 0.0000
ATOMIC CHARGES
N 1 -0.2386593816
C 2 0.1153295945
C 3 0.0818236353
C 4 0.0177329833
C 5 0.0035621269
C 6 0.0259927538
Br 7 -0.0280370155
C 8 0.0191152080
C 9 0.0014974170
C 10 0.0015448424
C 11 0.0000978360
BOND ANGLES
6 5 4 Car Car Car 120.238
5 4 3 Car Car Car 120.221
11 9 4 Car Car Car 120.847
9 4 3 Car Car Car 119.373
4 5 6 Car Car Car 120.238
5 6 2 Car Car Car 119.552
4 9 11 Car Car Car 120.847
9 11 10 Car Car Car 119.769
TORSION ANGLES
6 2 1 3 0.026
7 2 1 3 179.974
4 3 1 2 0.026
8 3 1 2 179.974
5 4 3 1 0.026
5 4 3 8 179.974
9 4 3 1 179.974
9 4 3 8 0.026
6 5 4 3 0.026
6 5 4 9 179.974
5 6 2 1 0.026
5 6 2 7 179.974
10 8 3 1 179.974
10 8 3 4 0.026
11 9 4 3 0.026
11 9 4 5 179.974
11 10 8 3 0.026
9 11 10 8 0.026
4 5 6 2 0.026
4 9 11 10 0.026
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