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6-Aminopyridine-2-carboxylic acid |
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ID: API-9454 CAS:23628-31-1 Supplier:APIchem SMILES:OC(=O)c1nc(N)ccc1 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 1.7321 0.0000
N 3 2.6458 2.0000 0.0000
N 4 4.3590 3.6055 1.7321 0.0000
C 5 1.7321 1.7320 1.0000 2.6458 0.0000
C 6 3.4641 2.9999 1.0000 1.0001 1.7320 0.0000
C 7 2.0000 2.6457 1.7320 3.0000 1.0000 2.0000
C 8 3.6055 3.6055 1.7320 1.7321 2.0000 1.0000
C 9 3.0000 3.4641 2.0000 2.6458 1.7320 1.7320
C 10 1.0001 1.0000 1.7320 3.4641 1.0000 2.6457
H 11 1.7732 2.8292 2.2901 3.6201 1.4158 2.6200
H 12 4.2101 4.2100 2.2901 1.8397 2.6200 1.4158
H 13 3.3533 4.0130 2.6200 3.1408 2.2901 2.2901
H 14 4.8708 4.2100 2.2901 0.6200 3.1408 1.4158
H 15 4.4727 3.4849 1.8397 0.6200 2.8292 1.4158
H 16 0.6200 1.8397 3.1408 4.8708 2.2901 4.0130
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0000 1.0000 0.0000
C 10 1.7320 2.9999 2.6457 0.0000
H 11 0.6201 2.2901 1.4158 1.8397 0.0000
H 12 2.2901 0.6201 1.4158 3.6200 2.8060 0.0000
H 13 1.4158 1.4158 0.6200 3.1407 1.6200 1.6200
H 14 3.3533 1.8397 2.8292 4.0130 3.9666 1.7320
H 15 3.3533 2.2901 3.1408 3.5191 3.9666 2.4522
H 16 2.6200 4.2100 3.6200 1.4158 2.3715 4.8185
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 3.9665 5.4053 4.9340 0.0000
ATOMIC CHARGES
O 1 -0.4760707846
O 2 -0.2434025646
N 3 -0.2258857632
N 4 -0.3431164291
C 5 0.1494718247
C 6 0.1170407025
C 7 -0.0291379644
C 8 -0.0220488818
C 9 -0.0562943113
C 10 0.3553748932
H 11 0.0640995750
H 12 0.0651688977
H 13 0.0619301747
H 14 0.1437068914
H 15 0.1437068914
H 16 0.2954568486
BOND ANGLES
16 1 10 HO O3 C2 120.000
10 1 16 C2 O3 HO 120.000
6 3 5 Car Nar Car 119.999
3 5 7 Nar Car Car 120.001
3 5 10 Nar Car C2 119.999
5 3 6 Car Nar Car 119.999
3 6 8 Nar Car Car 120.001
14 4 6 HC Npl Car 120.000
4 6 8 Npl Car Car 119.998
15 4 6 HC Npl Car 119.998
4 6 8 Npl Car Car 119.998
6 4 14 Car Npl HC 120.000
15 4 14 HC Npl HC 120.002
6 4 15 Car Npl HC 119.998
14 4 15 HC Npl HC 120.002
10 5 7 C2 Car Car 120.001
5 7 9 Car Car Car 120.001
5 7 11 Car Car HC 119.997
7 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
12 8 9 HC Car Car 120.002
8 9 13 Car Car HC 120.001
9 8 12 Car Car HC 120.002
TORSION ANGLES
16 1 10 2 0.026
16 1 10 5 179.974
6 3 5 7 0.026
6 3 5 10 179.974
5 3 6 4 179.974
5 3 6 8 0.026
14 4 6 3 179.974
14 4 6 8 0.026
15 4 6 3 0.026
15 4 6 8 179.974
3 5 7 9 0.026
3 5 7 11 179.974
10 5 7 9 179.974
10 5 7 11 0.026
3 5 10 1 179.974
3 5 10 2 0.026
7 5 10 1 0.026
7 5 10 2 179.974
3 6 8 9 0.026
3 6 8 12 179.974
4 6 8 9 179.974
4 6 8 12 0.026
5 7 9 8 0.026
5 7 9 13 179.974
11 7 9 8 179.974
11 7 9 13 0.026
6 8 9 7 0.026
6 8 9 13 179.974
12 8 9 7 179.974
12 8 9 13 0.026
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