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7-Methylindole |
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ID: API-42899 CAS:933-67-5 Supplier:APIchem SMILES:[nH]1c2c(cc1)cccc2C ChemMol.com FORMULA: C9H9N
MASS: 131.1745
EXACT MASS: 131.0734993
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.9941 0.0000
C 3 1.6117 1.0000 0.0000
C 4 1.8228 1.0000 1.7320 0.0000
C 5 1.6094 1.6117 0.9941 2.5576 0.0000
C 6 2.5576 1.7320 1.0000 2.0000 1.8228 0.0000
C 7 2.6956 1.7320 2.0000 1.0000 2.9792 1.7320
C 8 0.9940 1.6095 1.6095 2.5962 0.9940 2.5962
C 9 2.9792 2.0000 1.7320 1.7320 2.6956 1.0000
C 10 2.1710 1.7320 2.6457 1.0000 3.3393 3.0000
H 11 0.6201 1.4479 2.2101 2.0433 2.2072 3.1227
H 12 2.2071 2.2101 1.4479 3.1226 0.6200 2.0432
H 13 3.0271 2.2901 1.4158 2.6200 1.9872 0.6200
H 14 3.2152 2.2900 2.6199 1.4157 3.5979 2.2900
H 15 1.4478 2.2073 2.2073 3.1774 1.4478 3.1774
H 16 3.5979 2.6199 2.2900 2.2900 3.2152 1.4157
H 17 1.6883 1.5200 2.5121 1.1766 3.0476 3.0634
H 18 2.5651 2.2901 3.2380 1.6200 3.8747 3.6200
H 19 2.7101 2.1114 2.9083 1.1766 3.7125 3.0634
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 3.3000 0.0000
C 9 1.0000 3.3000 0.0000
C 10 1.7320 3.1210 2.6457 0.0000
H 11 3.0069 1.4479 3.4394 2.0945 0.0000
H 12 3.4394 1.4478 3.0069 3.9419 2.7881 0.0000
H 13 2.2901 2.8922 1.4158 3.6200 3.6200 2.0176
H 14 0.6200 3.8842 1.4158 1.8396 3.4575 4.0584
H 15 3.9140 0.6200 3.9140 3.6188 1.7221 1.7220
H 16 1.4158 3.8842 0.6200 3.1407 4.0585 3.4575
H 17 2.1114 2.6747 2.9083 0.6200 1.5116 3.6657
H 18 2.2901 3.5503 3.2380 0.6200 2.3500 4.4868
H 19 1.5200 3.6188 2.5121 0.6200 2.6939 4.2906
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.8059 0.0000
H 15 3.4235 4.4924 0.0000
H 16 1.6199 1.6200 4.4924 0.0000
H 17 3.6727 2.3470 3.1210 3.4624 0.0000
H 18 4.2400 2.2900 3.9950 3.7058 0.8768 0.0000
H 19 3.6727 1.4244 4.1497 2.9170 1.2400 0.8768
H 19
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H 19 0.0000
ATOMIC CHARGES
N 1 -0.3604322715
C 2 0.0494083361
C 3 -0.0000982743
C 4 -0.0265767204
C 5 -0.0366517184
C 6 -0.0525708612
C 7 -0.0568583455
C 8 0.0027389199
C 9 -0.0608264072
C 10 -0.0377488057
H 11 0.1653407045
H 12 0.0638472205
H 13 0.0624087872
H 14 0.0620841258
H 15 0.0806970921
H 16 0.0617856267
H 17 0.0278175305
H 18 0.0278175305
H 19 0.0278175305
BOND ANGLES
8 1 2 Car Nar Car 108.103
1 2 3 Nar Car Car 107.848
1 2 4 Nar Car Car 132.151
11 1 2 HC Nar Car 125.944
1 2 3 Nar Car Car 107.848
1 2 4 Nar Car Car 132.151
2 1 8 Car Nar Car 108.103
1 8 15 Nar Car HC 125.951
11 1 8 HC Nar Car 125.953
1 8 15 Nar Car HC 125.951
2 1 11 Car Nar HC 125.944
8 1 11 Car Nar HC 125.953
4 2 3 Car Car Car 120.001
2 3 5 Car Car Car 107.848
2 3 6 Car Car Car 120.001
3 2 4 Car Car Car 120.001
2 4 7 Car Car Car 119.999
2 4 10 Car Car C3 120.001
6 3 5 Car Car Car 132.151
3 5 8 Car Car Car 108.103
3 5 12 Car Car HC 125.947
5 3 6 Car Car Car 132.151
3 6 9 Car Car Car 119.999
3 6 13 Car Car HC 120.001
10 4 7 C3 Car Car 120.001
4 7 9 Car Car Car 120.001
4 7 14 Car Car HC 119.998
7 4 10 Car Car C3 120.001
4 10 17 Car C3 HC 90.000
4 10 18 Car C3 HC 179.974
4 10 19 Car C3 HC 90.000
12 5 8 HC Car Car 125.950
5 8 15 Car Car HC 125.951
8 5 12 Car Car HC 125.950
13 6 9 HC Car Car 120.001
6 9 16 Car Car HC 119.998
9 6 13 Car Car HC 120.001
14 7 9 HC Car Car 120.002
7 9 16 Car Car HC 120.002
9 7 14 Car Car HC 120.002
18 10 17 HC C3 HC 90.000
19 10 17 HC C3 HC 179.974
17 10 18 HC C3 HC 90.000
19 10 18 HC C3 HC 90.000
17 10 19 HC C3 HC 179.974
18 10 19 HC C3 HC 90.000
TORSION ANGLES
8 1 2 3 0.026
8 1 2 4 179.974
11 1 2 3 179.974
11 1 2 4 0.026
2 1 8 5 0.026
2 1 8 15 179.974
11 1 8 5 179.974
11 1 8 15 0.026
1 2 3 5 0.026
1 2 3 6 179.974
4 2 3 5 179.974
4 2 3 6 0.026
1 2 4 7 179.974
1 2 4 10 0.026
3 2 4 7 0.026
3 2 4 10 179.974
2 3 5 8 0.026
2 3 5 12 179.974
6 3 5 8 179.974
6 3 5 12 0.026
2 3 6 9 0.026
2 3 6 13 179.974
5 3 6 9 179.974
5 3 6 13 0.026
2 4 7 9 0.026
2 4 7 14 179.974
10 4 7 9 179.974
10 4 7 14 0.026
2 4 10 17 0.026
2 4 10 18 180.000
2 4 10 19 179.974
7 4 10 17 179.974
7 4 10 18 180.000
7 4 10 19 0.026
3 5 8 1 0.026
3 5 8 15 179.974
12 5 8 1 179.974
12 5 8 15 0.026
3 6 9 7 0.026
3 6 9 16 179.974
13 6 9 7 179.974
13 6 9 16 0.026
4 7 9 6 0.026
4 7 9 16 179.974
14 7 9 6 179.974
14 7 9 16 0.026
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