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ID: 1701407887 Supplier:Focus Synthesis LLC. SMILES:[N+](=O)(c1cc(cc(c1)Br)Cl)[O-] FORMULA: C6H3BrClNO2
MASS: 236.4505
EXACT MASS: 234.9035680
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 O 5 O 6
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N 1 0.0000
C 2 0.8177 0.0000
C 3 1.4175 0.8214 0.0000
C 4 1.4334 0.8356 1.4355 0.0000
O 5 0.8338 1.4341 2.1833 1.6618 0.0000
O 6 0.8272 1.4261 1.6412 2.1913 1.4330 0.0000
C 7 2.1718 1.4259 0.8250 1.6527 2.8600 2.4662
C 8 2.1818 1.4355 1.6586 0.8214 2.4832 2.8616
C 9 2.4704 1.6527 1.4375 1.4259 2.9807 2.9749
Cl 10 2.8475 2.1785 1.4300 2.4734 3.5972 2.9676
Br 11 2.8616 2.1928 2.4859 1.4283 2.9868 3.6036
C 7 C 8 C 9 Cl 10 Br 11
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C 7 0.0000
C 8 1.4375 0.0000
C 9 0.8356 0.8250 0.0000
Cl 10 0.8208 2.1836 1.4302 0.0000
Br 11 2.1942 0.8273 1.4303 2.8606 0.0000
ATOMIC CHARGES
N 1 0.0809601155
C 2 0.2913994950
C 3 0.0866651759
C 4 0.0820018131
O 5 -0.5760068982
O 6 0.0414816120
C 7 0.0642745405
C 8 0.0415157436
C 9 0.0184949924
Cl 10 -0.0820210403
Br 11 -0.0487655497
BOND ANGLES
7 9 8 Car Car Car 119.921
9 8 4 Car Car Car 120.014
8 9 7 Car Car Car 119.921
9 7 3 Car Car Car 119.921
TORSION ANGLES
3 2 1 5 179.974
3 2 1 6 0.026
4 2 1 5 0.026
4 2 1 6 179.974
7 3 2 1 179.974
7 3 2 4 0.026
8 4 2 1 179.974
8 4 2 3 0.026
10 7 3 2 179.974
9 7 3 2 0.026
9 8 4 2 0.026
11 8 4 2 179.974
7 9 8 4 0.026
7 9 8 11 179.974
8 9 7 3 0.026
8 9 7 10 179.974
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