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2-Amino-3-pyridine carboxaldehyde |
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ID: API-9324 CAS:7521-41-7 Supplier:APIchem SMILES:O=Cc1c(nccc1)N ChemMol.com FORMULA: C6H6N2O
MASS: 122.1246
EXACT MASS: 122.0480128
INTERATOMIC DISTANCES
O 1 N 2 N 3 C 4 C 5 C 6
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O 1 0.0000
N 2 3.4641 0.0000
N 3 3.0000 1.7320 0.0000
C 4 1.7320 1.7321 1.7321 0.0000
C 5 2.6458 1.0000 1.0000 1.0001 0.0000
C 6 2.0000 2.0000 2.6458 1.0000 1.7321 0.0000
C 7 3.0000 1.7320 3.0000 1.7321 2.0000 1.0001
C 8 3.6055 1.0000 2.6457 2.0000 1.7320 1.7321
C 9 1.0000 2.6458 2.0000 1.0000 1.7321 1.7320
H 10 1.7732 2.6200 3.1408 1.4158 2.2901 0.6200
H 11 3.3533 2.2901 3.6200 2.2901 2.6200 1.4158
H 12 4.2100 1.4158 3.1407 2.6200 2.2900 2.2901
H 13 1.4158 2.8292 1.7733 1.4158 1.8397 2.2901
H 14 3.6200 1.8397 0.6200 2.2901 1.4158 3.1408
H 15 2.7430 2.2901 0.6201 1.8397 1.4158 2.8292
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 2.6458 3.0000 0.0000
H 10 1.4158 2.2901 1.8397 0.0000
H 11 0.6200 1.4158 3.1408 1.6200 0.0000
H 12 1.4157 0.6200 3.6200 2.8059 1.6199 0.0000
H 13 3.1408 3.3533 0.6200 2.4522 3.6739 3.9665
H 14 3.3533 2.8292 2.6200 3.6739 3.9665 3.2380
H 15 3.3533 3.1408 1.7732 3.2380 3.9665 3.6739
H 13 H 14 H 15
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H 13 0.0000
H 14 2.3716 0.0000
H 15 1.3800 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.2955844160
N 2 -0.2400193343
N 3 -0.3425902123
C 4 0.0536484695
C 5 0.1263911897
C 6 -0.0468111797
C 7 -0.0428117915
C 8 0.0297151197
C 9 0.1534766127
H 10 0.0625941858
H 11 0.0632856071
H 12 0.0830045094
H 13 0.1082522947
H 14 0.1437244726
H 15 0.1437244726
BOND ANGLES
8 2 5 Car Nar Car 120.001
5 2 8 Car Nar Car 120.001
2 8 12 Nar Car HC 120.002
14 3 5 HC Npl Car 120.002
15 3 5 HC Npl Car 119.997
5 3 14 Car Npl HC 120.002
15 3 14 HC Npl HC 120.001
5 3 15 Car Npl HC 119.997
14 3 15 HC Npl HC 120.001
6 4 5 Car Car Car 119.998
9 4 5 C2 Car Car 120.001
5 4 6 Car Car Car 119.998
4 6 7 Car Car Car 119.998
4 6 10 Car Car HC 120.002
9 4 6 C2 Car Car 120.001
4 6 7 Car Car Car 119.998
4 6 10 Car Car HC 120.002
5 4 9 Car Car C2 120.001
4 9 13 Car C2 HC 120.001
6 4 9 Car Car C2 120.001
4 9 13 Car C2 HC 120.001
10 6 7 HC Car Car 120.000
6 7 8 Car Car Car 120.001
6 7 11 Car Car HC 119.998
7 6 10 Car Car HC 120.000
11 7 8 HC Car Car 120.001
7 8 12 Car Car HC 119.998
8 7 11 Car Car HC 120.001
TORSION ANGLES
8 2 5 3 179.974
8 2 5 4 0.026
5 2 8 7 0.026
5 2 8 12 179.974
14 3 5 2 0.026
14 3 5 4 179.974
15 3 5 2 179.974
15 3 5 4 0.026
6 4 5 2 0.026
6 4 5 3 179.974
9 4 5 2 179.974
9 4 5 3 0.026
5 4 6 7 0.026
5 4 6 10 179.974
9 4 6 7 179.974
9 4 6 10 0.026
5 4 9 1 179.974
5 4 9 13 0.026
6 4 9 1 0.026
6 4 9 13 179.974
4 6 7 8 0.026
4 6 7 11 179.974
10 6 7 8 179.974
10 6 7 11 0.026
6 7 8 2 0.026
6 7 8 12 179.974
11 7 8 2 179.974
11 7 8 12 0.026
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