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ID: 1701407963 Supplier:Focus Synthesis LLC. SMILES:c1(c2c([nH]c1)cccn2)Br FORMULA: C7H5BrN2
MASS: 197.0320
EXACT MASS: 195.9636102
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 N 6
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C 1 0.0000
C 2 0.8226 0.0000
N 3 1.3360 1.3304 0.0000
C 4 0.8325 1.3416 0.8325 0.0000
C 5 1.3337 0.8225 0.8213 1.3429 0.0000
N 6 1.5028 0.8250 2.1109 2.1548 1.4272 0.0000
Br 7 0.8306 1.4563 2.1487 1.4961 2.1311 1.8302
C 8 2.2321 1.4362 2.4648 2.7446 1.6550 0.8321
C 9 2.1139 1.4273 1.5032 2.1565 0.8250 1.6492
C 10 2.4666 1.6550 2.2316 2.7452 1.4362 1.4314
Br 7 C 8 C 9 C 10
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Br 7 0.0000
C 8 2.6552 0.0000
C 9 2.8643 1.4314 0.0000
C 10 3.0775 0.8225 0.8321 0.0000
ATOMIC CHARGES
C 1 0.0727260905
C 2 0.1065444574
N 3 -0.2417338550
C 4 0.1070808712
C 5 0.0994890147
N 6 -0.2417675659
Br 7 -0.0457593246
C 8 0.0989523229
C 9 0.0222423402
C 10 0.0222256488
BOND ANGLES
5 3 4 Car Nar Car 108.578
3 4 1 Nar Car Car 106.712
10 9 5 Car Car Car 120.142
9 5 2 Car Car Car 120.070
4 3 5 Car Nar Car 108.578
3 5 2 Nar Car Car 108.067
5 9 10 Car Car Car 120.142
9 10 8 Car Car Car 119.788
TORSION ANGLES
5 2 1 4 0.026
5 2 1 7 179.974
6 2 1 4 179.974
6 2 1 7 0.026
5 3 4 1 0.026
3 4 1 2 0.026
3 4 1 7 179.974
9 5 2 1 179.974
9 5 2 6 0.026
3 5 2 1 0.026
3 5 2 6 179.974
8 6 2 1 179.974
8 6 2 5 0.026
10 8 6 2 0.026
10 9 5 2 0.026
10 9 5 3 179.974
9 10 8 6 0.026
4 3 5 2 0.026
4 3 5 9 179.974
5 9 10 8 0.026
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