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2-Amino-3-bromo-6-picoline |
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ID: API-9438 CAS:126325-46-0 Supplier:APIchem SMILES:Brc1c(nc(cc1)C)N ChemMol.com FORMULA: C6H7BrN2
MASS: 187.0372
EXACT MASS: 185.9792602
INTERATOMIC DISTANCES
Br 1 N 2 N 3 C 4 C 5 C 6
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Br 1 0.0000
N 2 2.6458 0.0000
N 3 2.0000 1.7321 0.0000
C 4 3.0000 1.0000 2.6458 0.0000
C 5 2.6458 1.7320 3.0000 1.0000 0.0000
C 6 1.7321 1.0000 1.0001 1.7320 2.0000 0.0000
C 7 1.7321 2.0000 2.6458 1.7320 1.0000 1.7320
C 8 1.0001 1.7320 1.7321 2.0000 1.7320 1.0000
C 9 4.0000 1.7320 3.4641 1.0000 1.7320 2.6457
H 10 3.1409 2.2901 3.6201 1.4158 0.6201 2.6200
H 11 1.8397 2.6200 3.1408 2.2901 1.4158 2.2901
H 12 4.0477 1.5200 3.1995 1.1766 2.1114 2.5120
H 13 4.6201 2.2901 4.0131 1.6200 2.2901 3.2380
H 14 4.0478 2.1114 3.8121 1.1766 1.5200 2.9082
H 15 2.6200 1.8397 0.6200 2.8292 3.3533 1.4158
H 16 1.7732 2.2901 0.6200 3.1408 3.3533 1.4158
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 2.6457 2.9999 0.0000
H 10 1.4158 2.2901 1.8397 0.0000
H 11 0.6200 1.4158 3.1407 1.6200 0.0000
H 12 2.9083 3.0633 0.6200 2.3470 3.4624 0.0000
H 13 3.2380 3.6200 0.6201 2.2901 3.7058 0.8769
H 14 2.5121 3.0633 0.6200 1.4245 2.9170 1.2399
H 15 3.1408 2.2901 3.5191 3.9666 3.6739 3.1552
H 16 2.8292 1.8397 4.0130 3.9666 3.2380 3.7869
H 13 H 14 H 15 H 16
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H 13 0.0000
H 14 0.8768 0.0000
H 15 4.0131 3.9474 0.0000
H 16 4.5802 4.3170 1.0739 0.0000
ATOMIC CHARGES
Br 1 -0.0467583790
N 2 -0.2364995080
N 3 -0.3422551717
C 4 0.0403995140
C 5 -0.0394884067
C 6 0.1304967403
C 7 -0.0427668713
C 8 0.0573506444
C 9 -0.0222882405
H 10 0.0635682858
H 11 0.0630176215
H 12 0.0292495463
H 13 0.0292495463
H 14 0.0292495463
H 15 0.1437375662
H 16 0.1437375662
BOND ANGLES
6 2 4 Car Nar Car 119.999
2 4 5 Nar Car Car 120.001
2 4 9 Nar Car C3 119.999
4 2 6 Car Nar Car 119.999
2 6 8 Nar Car Car 120.001
15 3 6 HC Npl Car 119.998
3 6 8 Npl Car Car 119.998
16 3 6 HC Npl Car 120.000
3 6 8 Npl Car Car 119.998
6 3 15 Car Npl HC 119.998
16 3 15 HC Npl HC 120.002
6 3 16 Car Npl HC 120.000
15 3 16 HC Npl HC 120.002
9 4 5 C3 Car Car 120.001
4 5 7 Car Car Car 120.001
4 5 10 Car Car HC 119.997
5 4 9 Car Car C3 120.001
4 9 12 Car C3 HC 89.999
4 9 13 Car C3 HC 179.974
4 9 14 Car C3 HC 90.001
10 5 7 HC Car Car 120.002
5 7 8 Car Car Car 119.999
5 7 11 Car Car HC 120.001
7 5 10 Car Car HC 120.002
11 7 8 HC Car Car 120.001
8 7 11 Car Car HC 120.001
13 9 12 HC C3 HC 90.005
14 9 12 HC C3 HC 179.974
12 9 13 HC C3 HC 90.005
14 9 13 HC C3 HC 89.995
12 9 14 HC C3 HC 179.974
13 9 14 HC C3 HC 89.995
TORSION ANGLES
6 2 4 5 0.026
6 2 4 9 179.974
4 2 6 3 179.974
4 2 6 8 0.026
15 3 6 2 0.026
15 3 6 8 179.974
16 3 6 2 179.974
16 3 6 8 0.026
2 4 5 7 0.026
2 4 5 10 179.974
9 4 5 7 179.974
9 4 5 10 0.026
2 4 9 12 0.026
2 4 9 13 179.974
2 4 9 14 179.974
5 4 9 12 179.974
5 4 9 13 0.026
5 4 9 14 0.026
4 5 7 8 0.026
4 5 7 11 179.974
10 5 7 8 179.974
10 5 7 11 0.026
2 6 8 1 179.974
2 6 8 7 0.026
3 6 8 1 0.026
3 6 8 7 179.974
5 7 8 1 179.974
5 7 8 6 0.026
11 7 8 1 0.026
11 7 8 6 179.974
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