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4-bromobenzo[d]oxazole
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ID: Cs00325
CAS:217326-65-3 Supplier:Clousem SMILES:c1ccc2c(c1Br)nco2 FORMULA: C7H4BrNO
MASS: 198.0168
EXACT MASS: 196.9476258
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.5230 0.0000
C 3 2.6379 1.5230 0.0000
C 4 3.0460 2.6379 1.5230 0.0000
C 5 2.6379 3.0460 2.6379 1.5230 0.0000
C 6 1.5230 2.6379 3.0460 2.6379 1.5230 0.0000
O 7 4.5468 4.1134 2.7826 1.5230 2.4643 3.9050
C 8 5.0395 5.0395 3.9666 2.4643 2.4643 3.9666
N 9 4.1134 4.5468 3.9051 2.4643 1.5231 2.7826
Br 10 2.6380 4.0296 4.5691 4.0296 2.6380 1.5231
O 7 C 8 N 9 Br 10
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O 7 0.0000
C 8 1.5230 0.0000
N 9 2.4643 1.5231 0.0000
Br 10 5.0952 4.7638 3.3089 0.0000
ATOMIC CHARGES
C 1 0.0084123267
C 2 0.0037386855
C 3 0.0391575719
C 4 0.1653718113
C 5 0.1251478180
C 6 0.0552797293
O 7 -0.4311514329
C 8 0.2851155110
N 9 -0.2037441288
Br 10 -0.0473278921
BOND ANGLES
7 4 5 O2 Car Car 107.998
4 5 6 Car Car Car 120.001
10 6 1 Br Car Car 119.999
6 1 2 Car Car Car 119.999
5 4 7 Car Car O2 107.998
4 7 8 Car O2 Car 108.002
1 6 10 Car Car Br 119.999
TORSION ANGLES
6 1 2 3 0.026
1 2 3 4 0.026
2 3 4 5 0.026
2 3 4 7 179.974
3 4 5 6 0.026
3 4 5 9 179.974
7 4 5 6 179.974
7 4 5 9 0.026
4 5 6 1 0.026
4 5 6 10 179.974
9 5 6 1 179.974
9 5 6 10 0.026
5 6 1 2 0.026
10 6 1 2 179.974
3 4 7 8 179.974
5 4 7 8 0.026
4 7 8 9 0.026
7 8 9 5 0.026
8 9 5 4 0.026
8 9 5 6 179.974
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