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2-Amino-3,5-dibromopyrazine |
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ID: API-9445 CAS:24241-18-7 Supplier:APIchem SMILES:Brc1nc(Br)cnc1N ChemMol.com FORMULA: C4H3Br2N3
MASS: 252.8947
EXACT MASS: 250.8693711
INTERATOMIC DISTANCES
Br 1 Br 2 N 3 N 4 N 5 C 6
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Br 1 0.0000
Br 2 3.4641 0.0000
N 3 2.6458 2.6457 0.0000
N 4 1.7321 1.7320 2.0000 0.0000
N 5 2.0000 4.0000 1.7321 2.6458 0.0000
C 6 1.7321 2.9999 1.0000 1.7320 1.0001 0.0000
C 7 1.0001 2.6457 1.7320 1.0000 1.7321 1.0000
C 8 3.0000 1.7320 1.0000 1.7320 2.6458 1.7320
C 9 2.6458 1.0000 1.7320 1.0000 3.0000 2.0000
H 10 3.6201 1.8397 1.4158 2.2901 3.1409 2.2901
H 11 2.6200 4.3433 1.8397 3.1408 0.6200 1.4158
H 12 1.7732 4.3433 2.2901 2.8292 0.6200 1.4158
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 2.0000 0.0000
C 9 1.7320 1.0000 0.0000
H 10 2.6200 0.6201 1.4158 0.0000
H 11 2.2901 2.8292 3.3533 3.2380 0.0000
H 12 1.8397 3.1408 3.3533 3.6740 1.0739 0.0000
ATOMIC CHARGES
Br 1 -0.0250655545
Br 2 -0.0270799884
N 3 -0.2353722415
N 4 -0.2282319628
N 5 -0.3410355609
C 6 0.1488971161
C 7 0.1468216601
C 8 0.0621120311
C 9 0.1256682335
H 10 0.0857225785
H 11 0.1437818444
H 12 0.1437818444
BOND ANGLES
8 3 6 Car Nar Car 119.999
3 6 7 Nar Car Car 120.001
6 3 8 Car Nar Car 119.999
3 8 9 Nar Car Car 120.001
3 8 10 Nar Car HC 120.002
9 4 7 Car Nar Car 119.999
7 4 9 Car Nar Car 119.999
11 5 6 HC Npl Car 119.998
5 6 7 Npl Car Car 119.998
12 5 6 HC Npl Car 120.000
5 6 7 Npl Car Car 119.998
6 5 11 Car Npl HC 119.998
12 5 11 HC Npl HC 120.002
6 5 12 Car Npl HC 120.000
11 5 12 HC Npl HC 120.002
10 8 9 HC Car Car 119.997
9 8 10 Car Car HC 119.997
TORSION ANGLES
8 3 6 5 179.974
8 3 6 7 0.026
6 3 8 9 0.026
6 3 8 10 179.974
9 4 7 1 179.974
9 4 7 6 0.026
7 4 9 2 179.974
7 4 9 8 0.026
11 5 6 3 0.026
11 5 6 7 179.974
12 5 6 3 179.974
12 5 6 7 0.026
3 6 7 1 179.974
3 6 7 4 0.026
5 6 7 1 0.026
5 6 7 4 179.974
3 8 9 2 179.974
3 8 9 4 0.026
10 8 9 2 0.026
10 8 9 4 179.974
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