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2-Aminopyridine-4-methanol |
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ID: API-28847 CAS:105250-17-7 Supplier:APIchem SMILES:OCc1cc(ncc1)N ChemMol.com FORMULA: C6H8N2O
MASS: 124.1405
EXACT MASS: 124.0636629
INTERATOMIC DISTANCES
O 1 N 2 N 3 C 4 C 5 C 6
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O 1 0.0000
N 2 3.6055 0.0000
N 3 4.3589 1.7321 0.0000
C 4 1.7320 2.0000 2.6458 0.0000
C 5 2.6457 1.7320 1.7321 1.0000 0.0000
C 6 1.0000 3.0000 3.4641 1.0000 1.7320 0.0000
C 7 2.0000 1.7320 3.0000 1.0000 1.7320 1.7320
C 8 3.4641 1.0000 1.0001 1.7320 1.0000 2.6457
C 9 3.0000 1.0000 2.6458 1.7320 2.0000 2.6457
H 10 2.8292 2.2901 1.8397 1.4158 0.6201 1.8397
H 11 1.0813 3.5889 3.8917 1.5967 2.1828 0.6200
H 12 1.5968 2.9561 3.1021 1.0812 1.4155 0.6200
H 13 1.7733 2.2901 3.6201 1.4158 2.2901 1.8397
H 14 3.3533 1.4158 3.1409 2.2901 2.6200 3.1408
H 15 4.8708 1.8397 0.6200 3.1408 2.2901 4.0131
H 16 4.4726 2.2901 0.6200 2.8292 1.8397 3.5192
H 17 0.6200 4.2100 4.8708 2.2901 3.1407 1.4158
C 7 C 8 C 9 H 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
H 10 2.2901 1.4158 2.6200 0.0000
H 11 2.3451 3.1512 3.2657 2.1355 0.0000
H 12 2.0295 2.4059 2.8113 1.3414 0.7971 0.0000
H 13 0.6201 2.6200 1.4158 2.8060 2.3981 2.2860
H 14 1.4158 2.2901 0.6201 3.2401 3.7574 3.3700
H 15 3.3533 1.4158 2.8292 2.4522 4.4690 3.6870
H 16 3.3533 1.4158 3.1408 1.7320 3.8653 3.0690
H 17 2.6200 4.0130 3.6200 3.2380 1.2046 1.9203
H 13 H 14 H 15 H 16 H 17
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H 13 0.0000
H 14 1.6200 0.0000
H 15 3.9666 3.2380 0.0000
H 16 3.9666 3.6740 1.0739 0.0000
H 17 2.3716 3.9665 5.4053 4.9340 0.0000
ATOMIC CHARGES
O 1 -0.3904143400
N 2 -0.2407080196
N 3 -0.3431294236
C 4 -0.0175254145
C 5 -0.0167433612
C 6 0.0693819108
C 7 -0.0381080477
C 8 0.1164205012
C 9 0.0300018898
H 10 0.0655149123
H 11 0.0607121167
H 12 0.0607121167
H 13 0.0636111700
H 14 0.0830134994
H 15 0.1437067318
H 16 0.1437067318
H 17 0.2098470261
BOND ANGLES
17 1 6 HO O3 C3 120.001
1 6 11 O3 C3 HC 80.004
1 6 12 O3 C3 HC 160.002
6 1 17 C3 O3 HO 120.001
9 2 8 Car Nar Car 119.999
8 2 9 Car Nar Car 119.999
2 9 14 Nar Car HC 120.002
15 3 8 HC Npl Car 119.998
16 3 8 HC Npl Car 120.000
8 3 15 Car Npl HC 119.998
16 3 15 HC Npl HC 120.002
8 3 16 Car Npl HC 120.000
15 3 16 HC Npl HC 120.002
6 4 5 C3 Car Car 120.001
4 5 8 Car Car Car 120.001
4 5 10 Car Car HC 120.002
7 4 5 Car Car Car 119.999
4 5 8 Car Car Car 120.001
4 5 10 Car Car HC 120.002
5 4 6 Car Car C3 120.001
4 6 11 Car C3 HC 159.996
4 6 12 Car C3 HC 79.997
7 4 6 Car Car C3 120.001
4 6 11 Car C3 HC 159.996
4 6 12 Car C3 HC 79.997
5 4 7 Car Car Car 119.999
4 7 9 Car Car Car 120.001
4 7 13 Car Car HC 120.002
6 4 7 C3 Car Car 120.001
4 7 9 Car Car Car 120.001
4 7 13 Car Car HC 120.002
10 5 8 HC Car Car 119.997
8 5 10 Car Car HC 119.997
12 6 11 HC C3 HC 79.999
11 6 12 HC C3 HC 79.999
13 7 9 HC Car Car 119.997
7 9 14 Car Car HC 119.997
9 7 13 Car Car HC 119.997
TORSION ANGLES
17 1 6 4 179.974
17 1 6 11 0.026
17 1 6 12 0.026
9 2 8 3 179.974
9 2 8 5 0.026
8 2 9 7 0.026
8 2 9 14 179.974
15 3 8 2 0.026
15 3 8 5 179.974
16 3 8 2 179.974
16 3 8 5 0.026
6 4 5 8 179.974
6 4 5 10 0.026
7 4 5 8 0.026
7 4 5 10 179.974
5 4 6 1 179.974
5 4 6 11 0.026
5 4 6 12 0.026
7 4 6 1 0.026
7 4 6 11 179.974
7 4 6 12 179.974
5 4 7 9 0.026
5 4 7 13 179.974
6 4 7 9 179.974
6 4 7 13 0.026
4 5 8 2 0.026
4 5 8 3 179.974
10 5 8 2 179.974
10 5 8 3 0.026
4 7 9 2 0.026
4 7 9 14 179.974
13 7 9 2 179.974
13 7 9 14 0.026
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