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7-Hydroxyindole |
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ID: API-45622 CAS:2380-84-9 Supplier:APIchem SMILES:Oc1c2[nH]ccc2ccc1 ChemMol.com FORMULA: C8H7NO
MASS: 133.1473
EXACT MASS: 133.0527638
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
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O 1 0.0000
N 2 2.1710 0.0000
C 3 1.7320 0.9941 0.0000
C 4 2.6457 1.6117 1.0000 0.0000
C 5 1.0000 1.8228 1.0000 1.7320 0.0000
C 6 3.3393 1.6094 1.6117 0.9941 2.5576 0.0000
C 7 3.0000 2.5576 1.7320 1.0000 2.0000 1.8228
C 8 3.1210 0.9940 1.6095 1.6095 2.5962 0.9940
C 9 1.7320 2.6956 1.7320 2.0000 1.0000 2.9792
C 10 2.6457 2.9792 2.0000 1.7320 1.7320 2.6956
H 11 2.0945 0.6201 1.4479 2.2101 2.0433 2.2072
H 12 3.9419 2.2071 2.2101 1.4479 3.1226 0.6200
H 13 3.6200 3.0271 2.2901 1.4158 2.6200 1.9872
H 14 3.6188 1.4478 2.2073 2.2073 3.1774 1.4478
H 15 1.8396 3.2152 2.2900 2.6199 1.4157 3.5979
H 16 3.1407 3.5979 2.6199 2.2900 2.2900 3.2152
H 17 0.6200 2.7901 2.2900 3.1407 1.4158 3.9013
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 2.5962 0.0000
C 9 1.7320 3.3000 0.0000
C 10 1.0000 3.3000 1.0000 0.0000
H 11 3.1227 1.4479 3.0069 3.4394 0.0000
H 12 2.0432 1.4478 3.4394 3.0069 2.7881 0.0000
H 13 0.6200 2.8922 2.2901 1.4158 3.6200 2.0176
H 14 3.1774 0.6200 3.9140 3.9140 1.7221 1.7220
H 15 2.2900 3.8842 0.6200 1.4158 3.4575 4.0584
H 16 1.4157 3.8842 1.4158 0.6200 4.0585 3.4575
H 17 3.3533 3.7333 1.8397 2.8292 2.7018 4.4923
H 13 H 14 H 15 H 16 H 17
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H 13 0.0000
H 14 3.4235 0.0000
H 15 2.8059 4.4924 0.0000
H 16 1.6199 4.4924 1.6200 0.0000
H 17 3.9665 4.2377 1.7320 3.2380 0.0000
ATOMIC CHARGES
O 1 -0.5046921039
N 2 -0.3578215721
C 3 0.0884657909
C 4 0.0032267049
C 5 0.1406161897
C 6 -0.0365408058
C 7 -0.0523576467
C 8 0.0028378797
C 9 -0.0180919311
C 10 -0.0576228697
H 11 0.1654392273
H 12 0.0638485992
H 13 0.0624114442
H 14 0.0806983386
H 15 0.0654623704
H 16 0.0618900887
H 17 0.2922302958
BOND ANGLES
17 1 5 HO O3 Car 120.002
1 5 9 O3 Car Car 120.001
5 1 17 Car O3 HO 120.002
8 2 3 Car Nar Car 108.103
2 3 4 Nar Car Car 107.848
2 3 5 Nar Car Car 132.151
11 2 3 HC Nar Car 125.944
2 3 4 Nar Car Car 107.848
2 3 5 Nar Car Car 132.151
3 2 8 Car Nar Car 108.103
2 8 14 Nar Car HC 125.951
11 2 8 HC Nar Car 125.953
2 8 14 Nar Car HC 125.951
3 2 11 Car Nar HC 125.944
8 2 11 Car Nar HC 125.953
5 3 4 Car Car Car 120.001
3 4 6 Car Car Car 107.848
3 4 7 Car Car Car 120.001
4 3 5 Car Car Car 120.001
3 5 9 Car Car Car 119.999
7 4 6 Car Car Car 132.151
4 6 8 Car Car Car 108.103
4 6 12 Car Car HC 125.947
6 4 7 Car Car Car 132.151
4 7 10 Car Car Car 119.999
4 7 13 Car Car HC 120.001
12 6 8 HC Car Car 125.950
6 8 14 Car Car HC 125.951
8 6 12 Car Car HC 125.950
13 7 10 HC Car Car 120.001
7 10 16 Car Car HC 119.998
10 7 13 Car Car HC 120.001
15 9 10 HC Car Car 120.002
9 10 16 Car Car HC 120.002
10 9 15 Car Car HC 120.002
TORSION ANGLES
17 1 5 3 179.974
17 1 5 9 0.026
8 2 3 4 0.026
8 2 3 5 179.974
11 2 3 4 179.974
11 2 3 5 0.026
3 2 8 6 0.026
3 2 8 14 179.974
11 2 8 6 179.974
11 2 8 14 0.026
2 3 4 6 0.026
2 3 4 7 179.974
5 3 4 6 179.974
5 3 4 7 0.026
2 3 5 1 0.026
2 3 5 9 179.974
4 3 5 1 179.974
4 3 5 9 0.026
3 4 6 8 0.026
3 4 6 12 179.974
7 4 6 8 179.974
7 4 6 12 0.026
3 4 7 10 0.026
3 4 7 13 179.974
6 4 7 10 179.974
6 4 7 13 0.026
1 5 9 10 179.974
1 5 9 15 0.026
3 5 9 10 0.026
3 5 9 15 179.974
4 6 8 2 0.026
4 6 8 14 179.974
12 6 8 2 179.974
12 6 8 14 0.026
4 7 10 9 0.026
4 7 10 16 179.974
13 7 10 9 179.974
13 7 10 16 0.026
5 9 10 7 0.026
5 9 10 16 179.974
15 9 10 7 179.974
15 9 10 16 0.026
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