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2,5-Diamino-3-picoline |
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ID: API-28729 CAS:106070-58-0 Supplier:APIchem SMILES:n1c(N)c(cc(N)c1)C ChemMol.com FORMULA: C6H9N3
MASS: 123.1558
EXACT MASS: 123.0796473
INTERATOMIC DISTANCES
N 1 N 2 N 3 C 4 C 5 C 6
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N 1 0.0000
N 2 1.7321 0.0000
N 3 2.6457 4.0000 0.0000
C 4 1.7320 1.7321 2.6457 0.0000
C 5 2.0000 2.6458 1.7320 1.0000 0.0000
C 6 1.0000 1.0001 2.9999 1.0000 1.7320 0.0000
C 7 1.7320 3.0000 1.0000 1.7320 1.0000 2.0000
C 8 2.6458 2.0000 3.4641 1.0001 1.7321 1.7321
C 9 1.0000 2.6458 1.7320 2.0000 1.7320 1.7320
H 10 2.6200 3.1408 1.8396 1.4158 0.6200 2.2901
H 11 2.9083 2.5558 3.1995 1.1766 1.5201 2.1114
H 12 3.2380 2.3716 4.0130 1.6200 2.2901 2.2901
H 13 2.5121 1.4956 3.8121 1.1767 2.1115 1.5201
H 14 1.4158 3.1409 1.8397 2.6200 2.2901 2.2901
H 15 1.8397 0.6200 4.3433 2.2901 3.1408 1.4158
H 16 2.2901 0.6200 4.3433 1.8397 2.8292 1.4158
H 17 2.8292 4.3434 0.6201 3.1408 2.2901 3.3533
H 18 3.1407 4.3433 0.6200 2.8291 1.8396 3.3532
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 2.6458 0.0000
C 9 1.0000 3.0000 0.0000
H 10 1.4158 1.8397 2.2901 0.0000
H 11 2.5121 0.6200 3.0634 1.4245 0.0000
H 12 3.2380 0.6200 3.6200 2.2901 0.8768 0.0000
H 13 2.9083 0.6200 3.0634 2.3470 1.2399 0.8768
H 14 1.4158 3.6201 0.6201 2.8059 3.6728 4.2400
H 15 3.3533 2.6200 2.8292 3.6739 3.1721 2.9788
H 16 3.3533 1.7732 3.1408 3.2380 2.3825 2.0000
H 17 1.4158 4.0131 1.8397 2.4522 3.7870 4.5802
H 18 1.4158 3.5191 2.2901 1.7320 3.1552 4.0130
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 3.6728 0.0000
H 15 2.1060 3.2380 0.0000
H 16 1.1752 3.6740 1.0739 0.0000
H 17 4.3171 1.7320 4.6201 4.7432 0.0000
H 18 3.9474 2.4522 4.7432 4.6200 1.0739 0.0000
ATOMIC CHARGES
N 1 -0.2386368296
N 2 -0.3429281680
N 3 -0.3567855377
C 4 -0.0091993786
C 5 -0.0334120691
C 6 0.1191505229
C 7 0.0432837139
C 8 -0.0364098125
C 9 0.0503065010
H 10 0.0640055018
H 11 0.0278600877
H 12 0.0278600877
H 13 0.0278600877
H 14 0.0848871724
H 15 0.1437143649
H 16 0.1437143649
H 17 0.1423646954
H 18 0.1423646954
BOND ANGLES
9 1 6 Car Nar Car 119.999
6 1 9 Car Nar Car 119.999
1 9 14 Nar Car HC 120.002
15 2 6 HC Npl Car 119.998
16 2 6 HC Npl Car 120.000
6 2 15 Car Npl HC 119.998
16 2 15 HC Npl HC 120.002
6 2 16 Car Npl HC 120.000
15 2 16 HC Npl HC 120.002
17 3 7 HC Npl Car 120.002
3 7 9 Npl Car Car 120.001
18 3 7 HC Npl Car 120.001
3 7 9 Npl Car Car 120.001
7 3 17 Car Npl HC 120.002
18 3 17 HC Npl HC 119.997
7 3 18 Car Npl HC 120.001
17 3 18 HC Npl HC 119.997
6 4 5 Car Car Car 120.001
4 5 7 Car Car Car 119.999
4 5 10 Car Car HC 120.001
8 4 5 C3 Car Car 120.001
4 5 7 Car Car Car 119.999
4 5 10 Car Car HC 120.001
5 4 6 Car Car Car 120.001
8 4 6 C3 Car Car 119.998
5 4 8 Car Car C3 120.001
4 8 11 Car C3 HC 89.996
4 8 12 Car C3 HC 179.974
4 8 13 Car C3 HC 90.004
6 4 8 Car Car C3 119.998
4 8 11 Car C3 HC 89.996
4 8 12 Car C3 HC 179.974
4 8 13 Car C3 HC 90.004
10 5 7 HC Car Car 120.001
5 7 9 Car Car Car 120.001
7 5 10 Car Car HC 120.001
12 8 11 HC C3 HC 90.000
13 8 11 HC C3 HC 179.974
11 8 12 HC C3 HC 90.000
13 8 12 HC C3 HC 90.000
11 8 13 HC C3 HC 179.974
12 8 13 HC C3 HC 90.000
TORSION ANGLES
9 1 6 2 179.974
9 1 6 4 0.026
6 1 9 7 0.026
6 1 9 14 179.974
15 2 6 1 0.026
15 2 6 4 179.974
16 2 6 1 179.974
16 2 6 4 0.026
17 3 7 5 179.974
17 3 7 9 0.026
18 3 7 5 0.026
18 3 7 9 179.974
6 4 5 7 0.026
6 4 5 10 179.974
8 4 5 7 179.974
8 4 5 10 0.026
5 4 6 1 0.026
5 4 6 2 179.974
8 4 6 1 179.974
8 4 6 2 0.026
5 4 8 11 0.026
5 4 8 12 0.026
5 4 8 13 179.974
6 4 8 11 179.974
6 4 8 12 179.974
6 4 8 13 0.026
4 5 7 3 179.974
4 5 7 9 0.026
10 5 7 3 0.026
10 5 7 9 179.974
3 7 9 1 179.974
3 7 9 14 0.026
5 7 9 1 0.026
5 7 9 14 179.974
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