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1-Ethylpyridinium chloride |
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ID: API-45494 CAS:2294-38-4 Supplier:APIchem SMILES:[n+]1(CC)ccccc1 ChemMol.com FORMULA: C7H10N
MASS: 108.1610
EXACT MASS: 108.0813243
TOTAL CHARGE: 1
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 1.0000 0.0000
C 3 1.0000 1.7320 0.0000
C 4 1.0000 1.7320 1.7320 0.0000
C 5 1.7320 1.0000 2.0000 2.6457 0.0000
C 6 1.7320 2.6457 1.0000 2.0000 3.0000 0.0000
C 7 1.7320 2.6457 2.0000 1.0000 3.4641 1.7320
C 8 2.0000 3.0000 1.7320 1.7320 3.6055 1.0000
H 9 1.5967 0.6200 2.3451 2.1828 1.0813 3.2657
H 10 1.0812 0.6200 2.0295 1.4155 1.5968 2.8113
H 11 1.4157 1.8396 0.6200 2.2900 1.7732 1.4158
H 12 1.4158 1.8397 2.2901 0.6201 2.8292 2.6200
H 13 1.5200 1.1766 1.4956 2.5121 0.6200 2.4825
H 14 2.2900 1.6199 2.3716 3.2379 0.6200 3.3533
H 15 2.1114 1.1766 2.5558 2.9083 0.6200 3.5505
H 16 2.2900 3.1407 1.4158 2.6199 3.3533 0.6200
H 17 2.2901 3.1408 2.6200 1.4158 4.0130 2.2901
H 18 2.6200 3.6200 2.2901 2.2901 4.2100 1.4158
C 7 C 8 H 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
H 9 3.1512 3.5889 0.0000
H 10 2.4059 2.9561 0.7971 0.0000
H 11 2.6199 2.2900 2.3980 2.2859 0.0000
H 12 1.4158 2.2901 2.1355 1.3414 2.8059 0.0000
H 13 3.1995 3.1879 1.5201 1.7880 1.1752 2.8250
H 14 4.0130 4.0601 1.6309 2.2128 2.0000 3.4457
H 15 3.8121 4.0750 0.8924 1.6343 2.3825 2.9659
H 16 2.2900 1.4157 3.7574 3.3700 1.6200 3.2400
H 17 0.6201 1.4158 3.5955 2.8161 3.2400 1.6200
H 18 1.4158 0.6200 4.2079 3.5650 2.8059 2.8059
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.8768 0.0000
H 15 1.2399 0.8768 0.0000
H 16 2.7824 3.6200 3.9390 0.0000
H 17 3.7870 4.5801 4.3170 2.8059 0.0000
H 18 3.7712 4.6468 4.6900 1.6199 1.6200 0.0000
ATOMIC CHARGES
N 1 -0.2040786613
C 2 0.1476933914
C 3 0.1712012178
C 4 0.1712012178
C 5 -0.0049752423
C 6 0.0021140834
C 7 0.0021140834
C 8 -0.0505942276
H 9 0.1027385733
H 10 0.1027385733
H 11 0.1375974861
H 12 0.1375974861
H 13 0.0290674250
H 14 0.0290674250
H 15 0.0290674250
H 16 0.0676593902
H 17 0.0676593902
H 18 0.0621309631
BOND ANGLES
3 1 2 Car Nar C3 120.001
1 2 5 Nar C3 C3 120.001
1 2 9 Nar C3 HC 159.996
1 2 10 Nar C3 HC 79.997
4 1 2 Car Nar C3 120.001
1 2 5 Nar C3 C3 120.001
1 2 9 Nar C3 HC 159.996
1 2 10 Nar C3 HC 79.997
2 1 3 C3 Nar Car 120.001
1 3 6 Nar Car Car 120.001
1 3 11 Nar Car HC 119.998
4 1 3 Car Nar Car 119.999
1 3 6 Nar Car Car 120.001
1 3 11 Nar Car HC 119.998
2 1 4 C3 Nar Car 120.001
1 4 7 Nar Car Car 120.001
1 4 12 Nar Car HC 120.002
3 1 4 Car Nar Car 119.999
1 4 7 Nar Car Car 120.001
1 4 12 Nar Car HC 120.002
9 2 5 HC C3 C3 80.004
2 5 13 C3 C3 HC 90.001
2 5 14 C3 C3 HC 179.974
2 5 15 C3 C3 HC 89.999
10 2 5 HC C3 C3 160.002
2 5 13 C3 C3 HC 90.001
2 5 14 C3 C3 HC 179.974
2 5 15 C3 C3 HC 89.999
5 2 9 C3 C3 HC 80.004
10 2 9 HC C3 HC 79.999
5 2 10 C3 C3 HC 160.002
9 2 10 HC C3 HC 79.999
11 3 6 HC Car Car 120.002
3 6 8 Car Car Car 120.001
3 6 16 Car Car HC 120.002
6 3 11 Car Car HC 120.002
12 4 7 HC Car Car 119.997
4 7 8 Car Car Car 120.001
4 7 17 Car Car HC 119.997
7 4 12 Car Car HC 119.997
14 5 13 HC C3 HC 90.000
15 5 13 HC C3 HC 179.974
13 5 14 HC C3 HC 90.000
15 5 14 HC C3 HC 90.000
13 5 15 HC C3 HC 179.974
14 5 15 HC C3 HC 90.000
16 6 8 HC Car Car 119.998
6 8 18 Car Car HC 120.001
8 6 16 Car Car HC 119.998
17 7 8 HC Car Car 120.002
7 8 18 Car Car HC 120.001
8 7 17 Car Car HC 120.002
TORSION ANGLES
3 1 2 5 0.026
3 1 2 9 179.974
3 1 2 10 179.974
4 1 2 5 179.974
4 1 2 9 0.026
4 1 2 10 0.026
2 1 3 6 179.974
2 1 3 11 0.026
4 1 3 6 0.026
4 1 3 11 179.974
2 1 4 7 179.974
2 1 4 12 0.026
3 1 4 7 0.026
3 1 4 12 179.974
1 2 5 13 0.026
1 2 5 14 179.974
1 2 5 15 179.974
9 2 5 13 179.974
9 2 5 14 0.026
9 2 5 15 0.026
10 2 5 13 179.974
10 2 5 14 0.026
10 2 5 15 0.026
1 3 6 8 0.026
1 3 6 16 179.974
11 3 6 8 179.974
11 3 6 16 0.026
1 4 7 8 0.026
1 4 7 17 179.974
12 4 7 8 179.974
12 4 7 17 0.026
3 6 8 7 0.026
3 6 8 18 179.974
16 6 8 7 179.974
16 6 8 18 0.026
4 7 8 6 0.026
4 7 8 18 179.974
17 7 8 6 179.974
17 7 8 18 0.026
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