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Imidazolyl-4-ethanol |
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ID: API-42684 CAS:872-82-2 Supplier:APIchem SMILES:OCCc1[nH]cnc1 ChemMol.com FORMULA: C5H8N2O
MASS: 112.1298
EXACT MASS: 112.0636629
INTERATOMIC DISTANCES
O 1 N 2 N 3 C 4 C 5 C 6
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O 1 0.0000
N 2 3.5129 0.0000
N 3 4.0554 1.6180 0.0000
C 4 1.7321 1.7820 2.5876 0.0000
C 5 2.6458 1.0000 1.6180 1.0001 0.0000
C 6 1.0000 2.6767 3.0608 1.0000 1.7320 0.0000
C 7 3.0883 1.6180 1.0000 1.7821 0.9999 2.0885
C 8 4.2636 1.0000 0.9999 2.5876 1.6180 3.3317
H 9 2.1829 1.4934 2.6728 0.6200 1.0813 1.5968
H 10 1.4156 2.2511 3.2017 0.6200 1.5969 1.0813
H 11 1.0812 3.1692 3.2946 1.5968 2.1829 0.6200
H 12 1.5967 2.4139 2.5234 1.0813 1.4156 0.6199
H 13 3.6765 0.6200 2.2159 1.9763 1.4537 2.9537
H 14 2.9448 2.2159 1.4537 1.9763 1.4537 1.9696
H 15 4.8591 1.4537 1.4537 3.1610 2.2160 3.9407
H 16 0.6199 4.0543 4.4416 2.2900 3.1407 1.4158
C 7 C 8 H 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.6180 0.0000
H 9 2.0509 2.4337 0.0000
H 10 2.3986 3.1348 0.7971 0.0000
H 11 2.2947 3.7158 2.2064 1.6889 0.0000
H 12 1.5291 2.9195 1.6889 1.4516 0.7970 0.0000
H 13 2.2159 1.4537 1.5104 2.3074 3.5047 2.8036
H 14 0.6200 2.2159 2.3869 2.5516 2.0054 1.3522
H 15 2.2160 0.6200 2.9438 3.6814 4.3347 3.5387
H 16 3.4493 4.7469 2.7806 2.0284 1.2046 1.9202
H 13 H 14 H 15 H 16
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H 13 0.0000
H 14 2.7973 0.0000
H 15 1.7289 2.7973 0.0000
H 16 4.2578 3.2062 5.3542 0.0000
ATOMIC CHARGES
O 1 -0.3946354080
N 2 -0.3481277155
N 3 -0.2439863805
C 4 0.0122274448
C 5 0.0374879148
C 6 0.0495754014
C 7 0.0484667442
C 8 0.0935051067
H 9 0.0350240320
H 10 0.0350240320
H 11 0.0560688790
H 12 0.0560688790
H 13 0.1664842914
H 14 0.0847559813
H 15 0.1026517067
H 16 0.2094090906
BOND ANGLES
16 1 6 HO O3 C3 120.003
1 6 11 O3 C3 HC 79.995
1 6 12 O3 C3 HC 159.995
6 1 16 C3 O3 HO 120.003
8 2 5 Car Nar Car 107.997
2 5 7 Nar Car Car 108.001
13 2 5 HC Nar Car 126.001
2 5 7 Nar Car Car 108.001
5 2 8 Car Nar Car 107.997
2 8 15 Nar Car HC 125.999
13 2 8 HC Nar Car 126.001
2 8 15 Nar Car HC 125.999
5 2 13 Car Nar HC 126.001
8 2 13 Car Nar HC 126.001
8 3 7 Car Nar Car 108.000
3 7 14 Nar Car HC 125.997
7 3 8 Car Nar Car 108.000
3 8 15 Nar Car HC 126.000
6 4 5 C3 C3 Car 119.992
4 5 7 C3 Car Car 126.004
9 4 5 HC C3 Car 80.000
4 5 7 C3 Car Car 126.004
10 4 5 HC C3 Car 160.006
4 5 7 C3 Car Car 126.004
5 4 6 Car C3 C3 119.992
4 6 11 C3 C3 HC 160.008
4 6 12 C3 C3 HC 80.008
9 4 6 HC C3 C3 160.008
4 6 11 C3 C3 HC 160.008
4 6 12 C3 C3 HC 80.008
10 4 6 HC C3 C3 80.002
4 6 11 C3 C3 HC 160.008
4 6 12 C3 C3 HC 80.008
5 4 9 Car C3 HC 80.000
6 4 9 C3 C3 HC 160.008
10 4 9 HC C3 HC 80.006
5 4 10 Car C3 HC 160.006
6 4 10 C3 C3 HC 80.002
9 4 10 HC C3 HC 80.006
12 6 11 HC C3 HC 80.000
11 6 12 HC C3 HC 80.000
TORSION ANGLES
16 1 6 4 179.974
16 1 6 11 0.026
16 1 6 12 0.026
8 2 5 4 179.974
8 2 5 7 0.026
13 2 5 4 0.026
13 2 5 7 179.974
5 2 8 3 0.026
5 2 8 15 179.974
13 2 8 3 179.974
13 2 8 15 0.026
8 3 7 5 0.026
8 3 7 14 179.974
7 3 8 2 0.026
7 3 8 15 179.974
6 4 5 2 179.974
6 4 5 7 0.026
9 4 5 2 0.026
9 4 5 7 179.974
10 4 5 2 0.026
10 4 5 7 179.974
5 4 6 1 179.974
5 4 6 11 0.026
5 4 6 12 0.026
9 4 6 1 0.026
9 4 6 11 179.974
9 4 6 12 179.974
10 4 6 1 0.026
10 4 6 11 179.974
10 4 6 12 179.974
2 5 7 3 0.026
2 5 7 14 179.974
4 5 7 3 179.974
4 5 7 14 0.026
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