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4-Amino-3-pyridinecarboxylic acid |
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ID: API-9492 CAS:7418-65-7 Supplier:APIchem SMILES:OC(=O)c1c(N)ccnc1 ChemMol.com FORMULA: C6H6N2O2
MASS: 138.1240
EXACT MASS: 138.0429274
INTERATOMIC DISTANCES
O 1 O 2 N 3 N 4 C 5 C 6
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O 1 0.0000
O 2 1.7320 0.0000
N 3 3.0000 1.7321 0.0000
N 4 3.0000 3.4641 3.0000 0.0000
C 5 1.7320 1.7320 1.7321 1.7320 0.0000
C 6 2.6457 2.0000 1.0001 2.0000 1.0000 0.0000
C 7 3.4641 3.0000 1.7321 1.7320 1.7320 1.0000
C 8 2.0000 2.6457 2.6458 1.0000 1.0000 1.7320
C 9 3.6055 3.6055 2.6458 1.0000 2.0000 1.7320
C 10 1.0000 1.0000 2.0000 2.6457 1.0000 1.7320
H 11 4.0130 3.3533 1.8397 2.2901 2.2901 1.4158
H 12 1.7733 2.8292 3.1409 1.4158 1.4158 2.2901
H 13 4.2100 4.2100 3.1408 1.4158 2.6200 2.2901
H 14 3.6200 2.2901 0.6200 3.3533 2.2901 1.4158
H 15 2.7431 1.2347 0.6200 3.3533 1.8397 1.4158
H 16 0.6200 1.8396 3.3533 3.6200 2.2901 3.1407
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 2.0000 0.0000
C 9 1.0000 1.7320 0.0000
C 10 2.6457 1.7320 3.0000 0.0000
H 11 0.6201 2.6200 1.4158 3.1408 0.0000
H 12 2.6200 0.6201 2.2901 1.8397 3.2401 0.0000
H 13 1.4158 2.2901 0.6200 3.6200 1.6200 2.8059
H 14 1.8397 3.1408 2.8292 2.6200 1.7320 3.6740
H 15 2.2901 2.8292 3.1408 1.7733 2.4522 3.2380
H 16 4.0130 2.6200 4.2100 1.4158 4.5380 2.3716
H 13 H 14 H 15 H 16
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H 13 0.0000
H 14 3.2380 0.0000
H 15 3.6739 1.0739 0.0000
H 16 4.8185 3.9665 3.0000 0.0000
ATOMIC CHARGES
O 1 -0.4770490717
O 2 -0.2450091355
N 3 -0.3572517526
N 4 -0.2623279571
C 5 0.0973969187
C 6 0.0415903796
C 7 -0.0221026815
C 8 0.0433081274
C 9 0.0293346429
C 10 0.3400750721
H 11 0.0651246217
H 12 0.0838239442
H 13 0.0829925633
H 14 0.1423424091
H 15 0.1423424091
H 16 0.2954095104
BOND ANGLES
16 1 10 HO O3 C2 120.001
10 1 16 C2 O3 HO 120.001
14 3 6 HC Npl Car 120.000
3 6 7 Npl Car Car 119.998
15 3 6 HC Npl Car 119.998
3 6 7 Npl Car Car 119.998
6 3 14 Car Npl HC 120.000
15 3 14 HC Npl HC 120.002
6 3 15 Car Npl HC 119.998
14 3 15 HC Npl HC 120.002
9 4 8 Car Nar Car 120.001
4 8 12 Nar Car HC 119.997
8 4 9 Car Nar Car 120.001
4 9 13 Nar Car HC 120.001
8 5 6 Car Car Car 119.999
5 6 7 Car Car Car 120.001
10 5 6 C2 Car Car 120.001
5 6 7 Car Car Car 120.001
6 5 8 Car Car Car 119.999
5 8 12 Car Car HC 120.002
10 5 8 C2 Car Car 120.001
5 8 12 Car Car HC 120.002
6 5 10 Car Car C2 120.001
8 5 10 Car Car C2 120.001
11 7 9 HC Car Car 120.002
7 9 13 Car Car HC 120.001
9 7 11 Car Car HC 120.002
TORSION ANGLES
16 1 10 2 0.026
16 1 10 5 179.974
14 3 6 5 179.974
14 3 6 7 0.026
15 3 6 5 0.026
15 3 6 7 179.974
9 4 8 5 0.026
9 4 8 12 179.974
8 4 9 7 0.026
8 4 9 13 179.974
8 5 6 3 179.974
8 5 6 7 0.026
10 5 6 3 0.026
10 5 6 7 179.974
6 5 8 4 0.026
6 5 8 12 179.974
10 5 8 4 179.974
10 5 8 12 0.026
6 5 10 1 179.974
6 5 10 2 0.026
8 5 10 1 0.026
8 5 10 2 179.974
3 6 7 9 179.974
3 6 7 11 0.026
5 6 7 9 0.026
5 6 7 11 179.974
6 7 9 4 0.026
6 7 9 13 179.974
11 7 9 4 179.974
11 7 9 13 0.026
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