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3-(2-Hydroxyethyl)-5-methyluracil |
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ID: 6781 CAS:101852-96-4 Supplier:SYNCHEM OHG SMILES:n1(c(=O)[nH]cc(c1=O)C)CCO FORMULA: C7H10N2O3
MASS: 170.1659
EXACT MASS: 170.0691422
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 N 5 C 6
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N 1 0.0000
C 2 0.8275 0.0000
C 3 0.8250 1.4352 0.0000
C 4 1.4208 1.6500 0.8192 0.0000
N 5 1.4166 0.8203 1.6393 1.4166 0.0000
C 6 1.6393 1.4310 1.4166 0.8119 0.8250 0.0000
O 7 1.4352 0.8250 2.1899 2.4750 1.4310 2.1872
O 8 1.4280 2.1865 0.8233 1.4250 2.4626 2.1687
C 9 0.8275 1.4250 1.4352 2.1802 2.1703 2.4668
O 10 2.1785 2.8500 2.4741 3.2932 3.5789 3.7661
C 11 1.4250 2.1769 1.6508 2.4699 2.8416 2.9613
C 12 2.1749 2.4750 1.4218 0.8250 2.1708 1.4155
O 7 O 8 C 9 O 10 C 11 C 12
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O 7 0.0000
O 8 2.8631 0.0000
C 9 1.6466 1.6583 0.0000
O 10 2.9670 2.1865 1.4250 0.0000
C 11 2.4699 1.4352 0.8233 0.8233 0.0000
C 12 3.3000 1.6443 2.8570 3.7763 2.9718 0.0000
ATOMIC CHARGES
N 1 -0.2448992018
C 2 0.3524949938
C 3 0.2618115047
C 4 0.0536061860
N 5 -0.1908425643
C 6 0.1041269851
O 7 -0.2443576831
O 8 -0.2671464162
C 9 0.1490702981
O 10 -0.2182445038
C 11 0.2067024848
C 12 0.0376779167
BOND ANGLES
12 4 3 C3 Car Car 119.712
4 3 1 Car Car Nar 119.566
6 5 2 Car Nar Car 120.864
5 2 1 Nar Car Nar 118.570
2 5 6 Car Nar Car 120.864
5 6 4 Nar Car Car 119.859
3 4 12 Car Car C3 119.712
TORSION ANGLES
5 2 1 3 0.026
5 2 1 9 179.974
7 2 1 3 179.974
7 2 1 9 0.026
4 3 1 2 0.026
4 3 1 9 179.974
8 3 1 2 179.974
8 3 1 9 0.026
6 4 3 1 0.026
6 4 3 8 179.974
12 4 3 1 179.974
12 4 3 8 0.026
6 5 2 1 0.026
6 5 2 7 179.974
5 6 4 3 0.026
5 6 4 12 179.974
11 9 1 2 179.974
11 9 1 3 0.026
10 11 9 1 179.974
2 5 6 4 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
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