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ID: 1701407961 Supplier:Focus Synthesis LLC. SMILES:c12c(c[nH]c1ccnc2)Br FORMULA: C7H5BrN2
MASS: 197.0320
EXACT MASS: 195.9636102
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 N 6
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C 1 0.0000
N 2 1.3256 0.0000
C 3 0.8112 1.3328 0.0000
C 4 1.3275 0.8281 0.8280 0.0000
C 5 0.8206 0.8125 1.3222 1.3263 0.0000
N 6 1.4244 2.4419 2.2104 2.7165 1.6397 0.0000
Br 7 1.4437 2.1434 0.8284 1.4915 2.1182 2.6349
C 8 0.8208 2.0998 1.4906 2.1378 1.4202 0.8250
C 9 1.4274 1.4910 2.1027 2.1394 0.8250 1.4201
C 10 1.6439 2.2099 2.4437 2.7172 1.4244 0.8122
Br 7 C 8 C 9 C 10
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Br 7 0.0000
C 8 1.8177 0.0000
C 9 2.8520 1.6451 0.0000
C 10 3.0541 1.4202 0.8250 0.0000
ATOMIC CHARGES
C 1 0.0445370686
N 2 -0.2432042489
C 3 0.0565998385
C 4 0.1055585410
C 5 0.0848995165
N 6 -0.2422012419
Br 7 -0.0472828783
C 8 0.1008779581
C 9 0.0397820795
C 10 0.1004333670
BOND ANGLES
2 4 3 Nar Car Car 107.179
4 3 1 Car Car Car 108.167
10 9 5 Car Car Car 119.373
9 5 1 Car Car Car 120.313
3 4 2 Car Car Nar 107.179
4 2 5 Car Nar Car 107.878
5 9 10 Car Car Car 119.373
9 10 6 Car Car Nar 120.313
TORSION ANGLES
4 2 5 1 0.026
4 2 5 9 179.974
4 3 1 5 0.026
4 3 1 8 179.974
7 3 1 5 179.974
7 3 1 8 0.026
2 4 3 1 0.026
2 4 3 7 179.974
2 5 1 3 0.026
2 5 1 8 179.974
9 5 1 3 179.974
9 5 1 8 0.026
10 6 8 1 0.026
6 8 1 3 179.974
6 8 1 5 0.026
10 9 5 2 179.974
10 9 5 1 0.026
9 10 6 8 0.026
3 4 2 5 0.026
5 9 10 6 0.026
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