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5-Aminonicotinic acid |
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ID: API-9460 CAS:24242-19-1 Supplier:APIchem SMILES:OC(=O)c1cc(N)cnc1 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 3.4641 0.0000
N 4 4.3589 3.6056 2.6458 0.0000
C 5 1.7320 1.7320 1.7320 2.6458 0.0000
C 6 2.6457 2.0000 2.0000 1.7321 1.0000 0.0000
C 7 3.4641 3.0000 1.7320 1.0001 1.7320 1.0000
C 8 2.0000 2.6457 1.0000 3.0000 1.0000 1.7320
C 9 3.6055 3.6055 1.0000 1.7321 2.0000 1.7320
C 10 1.0000 1.0000 2.6457 3.4641 1.0000 1.7320
H 11 2.8292 1.7733 2.6200 1.8397 1.4158 0.6201
H 12 1.7733 2.8292 1.4158 3.6201 1.4158 2.2901
H 13 4.2100 4.2100 1.4158 1.8397 2.6200 2.2901
H 14 4.8708 4.2101 2.8292 0.6200 3.1408 2.2901
H 15 4.4726 3.4849 3.1408 0.6200 2.8292 1.8397
H 16 0.6200 1.8396 3.6200 4.8708 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 1.4158 2.2901 2.2901 1.8397 0.0000
H 12 2.6200 0.6201 2.2901 1.8397 2.8060 0.0000
H 13 1.4158 2.2901 0.6200 3.6200 2.8059 2.8059
H 14 1.4158 3.3533 1.8397 4.0131 2.4522 3.9666
H 15 1.4158 3.3533 2.2901 3.5192 1.7320 3.9666
H 16 4.0130 2.6200 4.2100 1.4158 3.2380 2.3716
H 13 H 14 H 15 H 16
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H 13 0.0000
H 14 1.7321 0.0000
H 15 2.4522 1.0739 0.0000
H 16 4.8185 5.4053 4.9340 0.0000
ATOMIC CHARGES
O 1 -0.4770903873
O 2 -0.2450758297
N 3 -0.2606266412
N 4 -0.3567768570
C 5 0.0785984351
C 6 -0.0241219226
C 7 0.0436857828
C 8 0.0416439441
C 9 0.0482130996
C 10 0.3383368871
H 11 0.0644942011
H 12 0.0837646823
H 13 0.0848162402
H 14 0.1423648049
H 15 0.1423648049
H 16 0.2954087557
BOND ANGLES
16 1 10 HO O3 C2 120.001
10 1 16 C2 O3 HO 120.001
9 3 8 Car Nar Car 120.001
3 8 12 Nar Car HC 119.997
8 3 9 Car Nar Car 120.001
3 9 13 Nar Car HC 120.001
14 4 7 HC Npl Car 119.998
4 7 9 Npl Car Car 120.001
15 4 7 HC Npl Car 120.000
4 7 9 Npl Car Car 120.001
7 4 14 Car Npl HC 119.998
15 4 14 HC Npl HC 120.002
7 4 15 Car Npl HC 120.000
14 4 15 HC Npl HC 120.002
8 5 6 Car Car Car 119.999
5 6 7 Car Car Car 120.001
5 6 11 Car Car HC 120.002
10 5 6 C2 Car Car 120.001
5 6 7 Car Car Car 120.001
5 6 11 Car Car HC 120.002
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 6 7 HC Car Car 119.997
6 7 9 Car Car Car 120.001
7 6 11 Car Car HC 119.997
TORSION ANGLES
16 1 10 2 0.026
16 1 10 5 179.974
9 3 8 5 0.026
9 3 8 12 179.974
8 3 9 7 0.026
8 3 9 13 179.974
14 4 7 6 179.974
14 4 7 9 0.026
15 4 7 6 0.026
15 4 7 9 179.974
8 5 6 7 0.026
8 5 6 11 179.974
10 5 6 7 179.974
10 5 6 11 0.026
6 5 8 3 0.026
6 5 8 12 179.974
10 5 8 3 179.974
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
5 6 7 4 179.974
5 6 7 9 0.026
11 6 7 4 0.026
11 6 7 9 179.974
4 7 9 3 179.974
4 7 9 13 0.026
6 7 9 3 0.026
6 7 9 13 179.974
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