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4-bromoquinoline |
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ID: B187292 CAS:3964-04-3 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12c(ccnc1cccc2)Br FORMULA: C9H6BrN
MASS: 208.0546
EXACT MASS: 206.9683612
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 C 6
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C 1 0.0000
N 2 1.2789 0.0000
C 3 0.7475 1.4800 0.0000
C 4 0.7379 0.7424 1.2879 0.0000
C 5 1.4858 0.7381 1.2880 1.2883 0.0000
C 6 1.2838 1.2800 0.7376 1.4838 0.7461 0.0000
Br 7 1.2950 2.2263 0.7462 1.9693 1.9704 1.2860
C 8 0.7482 1.9628 1.2963 1.2846 2.2340 1.9682
C 9 1.2870 1.2836 1.9698 0.7422 1.9625 2.2260
C 10 1.2885 2.2304 1.9694 1.4880 2.6827 2.5723
C 11 1.4875 1.9673 2.2350 1.2880 2.5763 2.6790
Br 7 C 8 C 9 C 10 C 11
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Br 7 0.0000
C 8 1.4987 0.0000
C 9 2.5820 1.4880 0.0000
C 10 2.2331 0.7343 1.2992 0.0000
C 11 2.6876 1.2835 0.7504 0.7504 0.0000
ATOMIC CHARGES
C 1 0.0239144656
N 2 -0.2438060295
C 3 0.0375459806
C 4 0.0817817458
C 5 0.0993332024
C 6 0.0273698517
Br 7 -0.0488992850
C 8 0.0019888308
C 9 0.0191128735
C 10 0.0001133633
C 11 0.0015450009
BOND ANGLES
6 5 2 Car Car Nar 119.176
5 2 4 Car Nar Car 120.960
11 9 4 Car Car Car 119.300
9 4 1 Car Car Car 120.806
2 5 6 Nar Car Car 119.176
5 6 3 Car Car Car 120.479
4 9 11 Car Car Car 119.300
9 11 10 Car Car Car 119.925
TORSION ANGLES
5 2 4 1 0.026
5 2 4 9 179.974
6 3 1 4 0.026
6 3 1 8 179.974
7 3 1 4 179.974
7 3 1 8 0.026
2 4 1 3 0.026
2 4 1 8 179.974
9 4 1 3 179.974
9 4 1 8 0.026
6 5 2 4 0.026
5 6 3 1 0.026
5 6 3 7 179.974
10 8 1 3 179.974
10 8 1 4 0.026
11 9 4 2 179.974
11 9 4 1 0.026
11 10 8 1 0.026
9 11 10 8 0.026
2 5 6 3 0.026
4 9 11 10 0.026
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