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1-Propylpyridinium bromide |
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ID: API-42695 CAS:873-71-2 Supplier:APIchem SMILES:[n+]1(CCC)ccccc1 ChemMol.com FORMULA: C8H12N
MASS: 122.1876
EXACT MASS: 122.0969744
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 1.7320 1.0000 0.0000
C 4 2.6457 1.7320 1.0000 0.0000
C 5 1.0000 1.7320 2.6457 3.4641 0.0000
C 6 1.0000 1.7320 2.0000 3.0000 1.7320 0.0000
C 7 1.7320 2.6457 3.4641 4.3589 1.0000 2.0000
C 8 1.7320 2.6457 3.0000 4.0000 2.0000 1.0000
C 9 2.0000 3.0000 3.6055 4.5826 1.7320 1.7320
H 10 1.5967 0.6200 1.0813 1.4156 2.1828 2.3451
H 11 1.0812 0.6200 1.5968 2.1829 1.4155 2.0295
H 12 1.4155 1.0812 0.6200 1.5967 2.4059 1.4332
H 13 2.1829 1.5968 0.6200 1.0812 3.1512 2.1944
H 14 2.9083 2.1114 1.1766 0.6200 3.8121 3.0634
H 15 3.2380 2.2901 1.6200 0.6200 4.0130 3.6200
H 16 2.5121 1.5200 1.1766 0.6200 3.1995 3.0634
H 17 1.4158 1.8397 2.8292 3.5192 0.6201 2.2901
H 18 1.4157 1.8396 1.7732 2.7431 2.2900 0.6200
H 19 2.2901 3.1408 4.0130 4.8708 1.4158 2.6200
H 20 2.2900 3.1407 3.3533 4.3433 2.6199 1.4158
H 21 2.6200 3.6200 4.2100 5.1927 2.2901 2.2901
C 7 C 8 C 9 H 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
H 10 3.1512 3.2657 3.5889 0.0000
H 11 2.4059 2.8113 2.9561 0.7971 0.0000
H 12 3.1021 2.4267 3.1102 1.4515 1.6888 0.0000
H 13 3.8917 3.1671 3.8982 1.6889 2.2064 0.7971
H 14 4.6402 4.0478 4.7390 1.9301 2.6421 1.6343
H 15 4.9340 4.6200 5.1927 1.8777 2.6726 2.2128
H 16 4.1517 4.0478 4.5067 1.0254 1.8217 1.7880
H 17 1.4158 2.6200 2.2901 2.1355 1.3414 2.7169
H 18 2.6199 1.4158 2.2900 2.3980 2.2859 1.1541
H 19 0.6201 2.2901 1.4158 3.5955 2.8161 3.6870
H 20 2.2900 0.6200 1.4157 3.7574 3.3700 2.7467
H 21 1.4158 1.4158 0.6200 4.2079 3.5650 3.6980
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.8923 0.0000
H 15 1.6309 0.8768 0.0000
H 16 1.5201 1.2400 0.8768 0.0000
H 17 3.3947 3.9475 4.0130 3.1552 0.0000
H 18 1.7992 2.6913 3.3533 2.9282 2.8059 0.0000
H 19 4.4691 5.1887 5.4271 4.6147 1.6200 3.2400
H 20 3.4185 4.3108 4.9591 4.4626 3.2400 1.6200
H 21 4.4781 5.3313 5.8050 5.1259 2.8059 2.8059
H 19 H 20 H 21
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H 19 0.0000
H 20 2.8059 0.0000
H 21 1.6200 1.6199 0.0000
ATOMIC CHARGES
N 1 -0.2038137509
C 2 0.1502253000
C 3 0.0040975031
C 4 -0.0595203992
C 5 0.1712121135
C 6 0.1712121135
C 7 0.0021142362
C 8 0.0021142362
C 9 -0.0505942263
H 10 0.1030167246
H 11 0.1030167246
H 12 0.0323714297
H 13 0.0323714297
H 14 0.0231771820
H 15 0.0231771820
H 16 0.0231771820
H 17 0.1375976373
H 18 0.1375976373
H 19 0.0676593908
H 20 0.0676593908
H 21 0.0621309631
BOND ANGLES
5 1 2 Car Nar C3 120.001
1 2 3 Nar C3 C3 120.001
1 2 10 Nar C3 HC 159.996
1 2 11 Nar C3 HC 79.997
6 1 2 Car Nar C3 120.001
1 2 3 Nar C3 C3 120.001
1 2 10 Nar C3 HC 159.996
1 2 11 Nar C3 HC 79.997
2 1 5 C3 Nar Car 120.001
1 5 7 Nar Car Car 120.001
1 5 17 Nar Car HC 120.002
6 1 5 Car Nar Car 119.999
1 5 7 Nar Car Car 120.001
1 5 17 Nar Car HC 120.002
2 1 6 C3 Nar Car 120.001
1 6 8 Nar Car Car 120.001
1 6 18 Nar Car HC 119.998
5 1 6 Car Nar Car 119.999
1 6 8 Nar Car Car 120.001
1 6 18 Nar Car HC 119.998
10 2 3 HC C3 C3 80.004
2 3 4 C3 C3 C3 120.001
2 3 12 C3 C3 HC 79.995
2 3 13 C3 C3 HC 160.002
11 2 3 HC C3 C3 160.002
2 3 4 C3 C3 C3 120.001
2 3 12 C3 C3 HC 79.995
2 3 13 C3 C3 HC 160.002
3 2 10 C3 C3 HC 80.004
11 2 10 HC C3 HC 79.999
3 2 11 C3 C3 HC 160.002
10 2 11 HC C3 HC 79.999
12 3 4 HC C3 C3 160.004
3 4 14 C3 C3 HC 90.000
3 4 15 C3 C3 HC 179.974
3 4 16 C3 C3 HC 90.000
13 3 4 HC C3 C3 79.997
3 4 14 C3 C3 HC 90.000
3 4 15 C3 C3 HC 179.974
3 4 16 C3 C3 HC 90.000
4 3 12 C3 C3 HC 160.004
13 3 12 HC C3 HC 80.007
4 3 13 C3 C3 HC 79.997
12 3 13 HC C3 HC 80.007
15 4 14 HC C3 HC 90.000
16 4 14 HC C3 HC 179.974
14 4 15 HC C3 HC 90.000
16 4 15 HC C3 HC 90.000
14 4 16 HC C3 HC 179.974
15 4 16 HC C3 HC 90.000
17 5 7 HC Car Car 119.997
5 7 9 Car Car Car 120.001
5 7 19 Car Car HC 119.997
7 5 17 Car Car HC 119.997
18 6 8 HC Car Car 120.002
6 8 9 Car Car Car 120.001
6 8 20 Car Car HC 120.002
8 6 18 Car Car HC 120.002
19 7 9 HC Car Car 120.002
7 9 21 Car Car HC 120.001
9 7 19 Car Car HC 120.002
20 8 9 HC Car Car 119.998
8 9 21 Car Car HC 120.001
9 8 20 Car Car HC 119.998
TORSION ANGLES
5 1 2 3 179.974
5 1 2 10 0.026
5 1 2 11 0.026
6 1 2 3 0.026
6 1 2 10 179.974
6 1 2 11 179.974
2 1 5 7 179.974
2 1 5 17 0.026
6 1 5 7 0.026
6 1 5 17 179.974
2 1 6 8 179.974
2 1 6 18 0.026
5 1 6 8 0.026
5 1 6 18 179.974
1 2 3 4 179.974
1 2 3 12 0.026
1 2 3 13 0.026
10 2 3 4 0.026
10 2 3 12 179.974
10 2 3 13 179.974
11 2 3 4 0.026
11 2 3 12 179.974
11 2 3 13 179.974
2 3 4 14 179.974
2 3 4 15 180.000
2 3 4 16 0.026
12 3 4 14 0.026
12 3 4 15 180.000
12 3 4 16 179.974
13 3 4 14 0.026
13 3 4 15 180.000
13 3 4 16 179.974
1 5 7 9 0.026
1 5 7 19 179.974
17 5 7 9 179.974
17 5 7 19 0.026
1 6 8 9 0.026
1 6 8 20 179.974
18 6 8 9 179.974
18 6 8 20 0.026
5 7 9 8 0.026
5 7 9 21 179.974
19 7 9 8 179.974
19 7 9 21 0.026
6 8 9 7 0.026
6 8 9 21 179.974
20 8 9 7 179.974
20 8 9 21 0.026
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