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Leaf alcohol |
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ID: API-42850 CAS:928-96-1 Supplier:APIchem SMILES:OCC/C=C\CC ChemMol.com FORMULA: C6H12O
MASS: 100.1589
EXACT MASS: 100.0888150
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 C 6
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O 1 0.0000
C 2 1.7321 0.0000
C 3 3.6055 2.0000 0.0000
C 4 2.6458 1.0000 1.7320 0.0000
C 5 3.4641 1.7320 1.0000 1.0000 0.0000
C 6 1.0001 1.0000 2.9999 1.7320 2.6457 0.0000
C 7 4.5826 3.0000 1.0001 2.6458 1.7321 4.0000
H 8 2.1829 0.6199 1.4332 1.0812 1.4155 1.5967
H 9 1.4156 0.6199 2.1943 1.5967 2.1828 1.0812
H 10 3.6167 2.1943 0.6200 2.1829 1.5967 3.1671
H 11 2.9899 1.4332 0.6199 1.4155 1.0812 2.4267
H 12 2.8292 1.4158 2.2901 0.6200 1.4158 1.8396
H 13 4.0131 2.2901 1.4158 1.4158 0.6201 3.1408
H 14 1.0813 1.5968 3.5889 2.1829 3.1512 0.6201
H 15 1.5968 1.0813 2.9561 1.4156 2.4059 0.6200
H 16 4.7391 3.0634 1.1767 2.5121 1.5201 4.0478
H 17 5.1928 3.6200 1.6200 3.2380 2.2901 4.6200
H 18 4.5068 3.0634 1.1766 2.9083 2.1114 4.0477
H 19 0.6200 2.2901 4.2100 3.1408 4.0130 1.4158
C 7 H 8 H 9 H 10 H 11 H 12
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C 7 0.0000
H 8 2.4267 0.0000
H 9 3.1671 0.7970 0.0000
H 10 1.0813 1.5763 2.2153 0.0000
H 11 1.5968 0.8348 1.5763 0.7971 0.0000
H 12 3.1408 1.6620 2.0354 2.7806 2.0285 0.0000
H 13 1.8397 2.0285 2.7806 2.0354 1.6620 1.6200
H 14 4.5876 2.2064 1.6889 3.7809 3.0299 2.1355
H 15 3.9400 1.6888 1.4515 3.2391 2.4519 1.3414
H 16 0.6200 2.5566 3.3424 1.5201 1.7880 2.9171
H 17 0.6200 3.0448 3.7773 1.6309 2.2128 3.7058
H 18 0.6200 2.4516 3.1077 0.8924 1.6343 3.4624
H 19 5.1928 2.7806 2.0285 4.2354 3.5974 3.2380
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 3.5956 0.0000
H 15 2.8161 0.7971 0.0000
H 16 1.4245 4.6008 3.8924 0.0000
H 17 2.2901 5.2070 4.5535 0.8768 0.0000
H 18 2.3470 4.6576 4.0823 1.2399 0.8768 0.0000
H 19 4.5380 1.2046 1.9203 5.3313 5.8050 5.1259
H 19
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H 19 0.0000
ATOMIC CHARGES
O 1 -0.3947045898
C 2 -0.0114713776
C 3 -0.0376074606
C 4 -0.0857869046
C 5 -0.0881189070
C 6 0.0476166073
C 7 -0.0618207118
H 8 0.0329426201
H 9 0.0329426201
H 10 0.0304662351
H 11 0.0304662351
H 12 0.0569678583
H 13 0.0568878828
H 14 0.0560014517
H 15 0.0560014517
H 16 0.0232696743
H 17 0.0232696743
H 18 0.0232696743
H 19 0.2094079665
BOND ANGLES
19 1 6 HO O3 C3 120.000
1 6 14 O3 C3 HC 79.996
1 6 15 O3 C3 HC 159.993
6 1 19 C3 O3 HO 120.000
6 2 4 C3 C3 C2 119.999
2 4 5 C3 C2 C2 119.999
2 4 12 C3 C2 HC 120.001
8 2 4 HC C3 C2 80.000
2 4 5 C3 C2 C2 119.999
2 4 12 C3 C2 HC 120.001
9 2 4 HC C3 C2 160.002
2 4 5 C3 C2 C2 119.999
2 4 12 C3 C2 HC 120.001
4 2 6 C2 C3 C3 119.999
2 6 14 C3 C3 HC 160.003
2 6 15 C3 C3 HC 80.006
8 2 6 HC C3 C3 160.002
2 6 14 C3 C3 HC 160.003
2 6 15 C3 C3 HC 80.006
9 2 6 HC C3 C3 80.000
2 6 14 C3 C3 HC 160.003
2 6 15 C3 C3 HC 80.006
4 2 8 C2 C3 HC 80.000
6 2 8 C3 C3 HC 160.002
9 2 8 HC C3 HC 80.002
4 2 9 C2 C3 HC 160.002
6 2 9 C3 C3 HC 80.000
8 2 9 HC C3 HC 80.002
7 3 5 C3 C3 C2 119.998
3 5 13 C3 C2 HC 119.997
10 3 5 HC C3 C2 160.004
3 5 13 C3 C2 HC 119.997
11 3 5 HC C3 C2 79.995
3 5 13 C3 C2 HC 119.997
5 3 7 C2 C3 C3 119.998
3 7 16 C3 C3 HC 90.004
3 7 17 C3 C3 HC 179.974
3 7 18 C3 C3 HC 89.996
10 3 7 HC C3 C3 79.998
3 7 16 C3 C3 HC 90.004
3 7 17 C3 C3 HC 179.974
3 7 18 C3 C3 HC 89.996
11 3 7 HC C3 C3 160.007
3 7 16 C3 C3 HC 90.004
3 7 17 C3 C3 HC 179.974
3 7 18 C3 C3 HC 89.996
5 3 10 C2 C3 HC 160.004
7 3 10 C3 C3 HC 79.998
11 3 10 HC C3 HC 80.009
5 3 11 C2 C3 HC 79.995
7 3 11 C3 C3 HC 160.007
10 3 11 HC C3 HC 80.009
12 4 5 HC C2 C2 120.001
4 5 13 C2 C2 HC 120.002
5 4 12 C2 C2 HC 120.001
15 6 14 HC C3 HC 79.997
14 6 15 HC C3 HC 79.997
17 7 16 HC C3 HC 90.000
18 7 16 HC C3 HC 179.974
16 7 17 HC C3 HC 90.000
18 7 17 HC C3 HC 90.000
16 7 18 HC C3 HC 179.974
17 7 18 HC C3 HC 90.000
TORSION ANGLES
19 1 6 2 179.974
19 1 6 14 0.026
19 1 6 15 0.026
6 2 4 5 179.974
6 2 4 12 0.026
8 2 4 5 0.026
8 2 4 12 179.974
9 2 4 5 0.026
9 2 4 12 179.974
4 2 6 1 179.974
4 2 6 14 0.026
4 2 6 15 0.026
8 2 6 1 0.026
8 2 6 14 179.974
8 2 6 15 179.974
9 2 6 1 0.026
9 2 6 14 179.974
9 2 6 15 179.974
7 3 5 4 179.974
7 3 5 13 0.026
10 3 5 4 0.026
10 3 5 13 179.974
11 3 5 4 0.026
11 3 5 13 179.974
5 3 7 16 0.026
5 3 7 17 179.974
5 3 7 18 179.974
10 3 7 16 179.974
10 3 7 17 0.026
10 3 7 18 0.026
11 3 7 16 179.974
11 3 7 17 0.026
11 3 7 18 0.026
2 4 5 3 0.026
2 4 5 13 179.974
12 4 5 3 179.974
12 4 5 13 0.026
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