SOR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C1 | O1 | sing | 1.43Å | 1.32Å | |
C1 | H11 | sing | 1.09Å | 1.11Å | |
C1 | H12 | sing | 1.09Å | 1.12Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | O2 | sing | 1.43Å | 1.44Å | |
C2 | H2 | sing | 1.09Å | 1.12Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C3 | O3 | sing | 1.43Å | 1.43Å | |
C3 | H3 | sing | 1.09Å | 1.11Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | O4 | sing | 1.43Å | 1.44Å | |
C4 | H4 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.53Å | 1.55Å | |
C5 | O5 | sing | 1.43Å | 1.43Å | |
C5 | H5 | sing | 1.09Å | 1.11Å | |
C6 | O6 | sing | 1.43Å | 1.43Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O5 | HO5 | sing | 0.97Å | 0.95Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 106.7° | 109.5° |
C2 | C1 | H11 | 113.2° | 109.4° |
C2 | C1 | H12 | 113.2° | 109.4° |
C1 | C2 | C3 | 112.7° | 109.6° |
C1 | C2 | O2 | 106.6° | 109.5° |
C1 | C2 | H2 | 108.7° | 109.5° |
O1 | C1 | H11 | 113.3° | 109.5° |
O1 | C1 | H12 | 113.3° | 109.5° |
C1 | O1 | HO1 | 106.7° | 106.8° |
H11 | C1 | H12 | 97.2° | 109.4° |
C3 | C2 | O2 | 107.9° | 109.4° |
C3 | C2 | H2 | 107.4° | 109.5° |
C2 | C3 | C4 | 113.2° | 109.5° |
C2 | C3 | O3 | 111.5° | 109.5° |
C2 | C3 | H3 | 104.8° | 109.4° |
O2 | C2 | H2 | 113.5° | 109.4° |
C2 | O2 | HO2 | 106.6° | 106.8° |
C4 | C3 | O3 | 107.3° | 109.5° |
C4 | C3 | H3 | 109.1° | 109.4° |
C3 | C4 | C5 | 111.5° | 109.6° |
C3 | C4 | O4 | 111.4° | 109.5° |
C3 | C4 | H4 | 106.5° | 109.5° |
O3 | C3 | H3 | 110.9° | 109.5° |
C3 | O3 | HO3 | 111.5° | 106.9° |
C5 | C4 | O4 | 108.6° | 109.5° |
C5 | C4 | H4 | 109.3° | 109.4° |
C4 | C5 | C6 | 108.2° | 109.6° |
C4 | C5 | O5 | 109.0° | 109.5° |
C4 | C5 | H5 | 107.7° | 109.4° |
O4 | C4 | H4 | 109.5° | 109.4° |
C4 | O4 | HO4 | 111.3° | 106.8° |
C6 | C5 | O5 | 98.8° | 109.5° |
C6 | C5 | H5 | 116.7° | 109.5° |
C5 | C6 | O6 | 103.1° | 109.5° |
C5 | C6 | H61 | 114.7° | 109.5° |
C5 | C6 | H62 | 114.6° | 109.5° |
O5 | C5 | H5 | 115.9° | 109.4° |
C5 | O5 | HO5 | 109.0° | 106.8° |
O6 | C6 | H61 | 114.6° | 109.5° |
O6 | C6 | H62 | 114.6° | 109.4° |
C6 | O6 | HO6 | 103.1° | 106.9° |
H61 | C6 | H62 | 95.8° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | H11 | 125.3° | 120.0° |
C2 | C1 | O1 | H12 | 125.3° | 120.0° |
C2 | C1 | H11 | H12 | 119.1° | 119.9° |
C1 | C2 | C3 | O2 | 117.5° | 120.0° |
C1 | C2 | C3 | H2 | 119.8° | 120.1° |
C1 | C2 | O2 | H2 | 119.7° | 120.0° |
C1 | C2 | C3 | C4 | 164.8° | 180.0° |
C1 | C2 | C3 | O3 | 74.1° | 60.0° |
C1 | C2 | C3 | H3 | 46.0° | 60.0° |
C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
O1 | C1 | H11 | H12 | 119.2° | 120.0° |
O1 | C1 | C2 | C3 | 179.4° | 180.0° |
O1 | C1 | C2 | O2 | 61.1° | 59.9° |
O1 | C1 | C2 | H2 | 61.6° | 60.0° |
H11 | C1 | C2 | C3 | 54.0° | 60.0° |
H11 | C1 | C2 | O2 | 64.2° | 180.0° |
H11 | C1 | C2 | H2 | 173.0° | 60.0° |
H11 | C1 | O1 | HO1 | 54.8° | 60.0° |
H12 | C1 | C2 | C3 | 55.3° | 59.9° |
H12 | C1 | C2 | O2 | 173.6° | 60.1° |
H12 | C1 | C2 | H2 | 63.7° | 180.0° |
H12 | C1 | O1 | HO1 | 54.7° | 60.0° |
C3 | C2 | O2 | H2 | 118.9° | 119.9° |
C2 | C3 | C4 | O3 | 123.5° | 120.0° |
C2 | C3 | C4 | H3 | 116.2° | 120.0° |
C2 | C3 | O3 | H3 | 116.4° | 120.0° |
C2 | C3 | C4 | C5 | 167.5° | 180.0° |
C2 | C3 | C4 | O4 | 71.0° | 60.0° |
C2 | C3 | C4 | H4 | 48.3° | 60.0° |
C3 | C2 | O2 | HO2 | 58.7° | 60.1° |
C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
O2 | C2 | C3 | C4 | 77.7° | 60.0° |
O2 | C2 | C3 | O3 | 43.4° | 60.0° |
O2 | C2 | C3 | H3 | 163.5° | 180.0° |
H2 | C2 | C3 | C4 | 45.0° | 59.9° |
H2 | C2 | C3 | O3 | 166.2° | 180.0° |
H2 | C2 | C3 | H3 | 73.8° | 60.0° |
H2 | C2 | O2 | HO2 | 60.3° | 180.0° |
C4 | C3 | O3 | H3 | 119.1° | 120.0° |
C3 | C4 | C5 | O4 | 123.1° | 120.1° |
C3 | C4 | C5 | H4 | 117.5° | 120.0° |
C3 | C4 | O4 | H4 | 117.5° | 120.0° |
C3 | C4 | C5 | C6 | 176.5° | 180.0° |
C3 | C4 | C5 | O5 | 70.0° | 59.9° |
C3 | C4 | C5 | H5 | 56.6° | 60.0° |
C4 | C3 | O3 | HO3 | 55.5° | 60.0° |
C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
O3 | C3 | C4 | C5 | 69.0° | 60.0° |
O3 | C3 | C4 | O4 | 52.5° | 60.0° |
O3 | C3 | C4 | H4 | 171.8° | 180.0° |
H3 | C3 | C4 | C5 | 51.2° | 60.0° |
H3 | C3 | C4 | O4 | 172.7° | 180.0° |
H3 | C3 | C4 | H4 | 67.9° | 60.0° |
H3 | C3 | O3 | HO3 | 63.6° | 180.0° |
C5 | C4 | O4 | H4 | 119.3° | 119.9° |
C4 | C5 | C6 | O5 | 113.4° | 120.1° |
C4 | C5 | C6 | H5 | 121.6° | 120.0° |
C4 | C5 | O5 | H5 | 121.7° | 119.9° |
C4 | C5 | C6 | O6 | 96.5° | 180.0° |
C4 | C5 | C6 | H61 | 28.8° | 59.9° |
C4 | C5 | C6 | H62 | 138.2° | 60.0° |
C5 | C4 | O4 | HO4 | 56.8° | 60.1° |
C4 | C5 | O5 | HO5 | 180.0° | 60.1° |
O4 | C4 | C5 | C6 | 60.5° | 59.9° |
O4 | C4 | C5 | O5 | 166.9° | 180.0° |
O4 | C4 | C5 | H5 | 66.5° | 60.1° |
H4 | C4 | C5 | C6 | 59.0° | 60.0° |
H4 | C4 | C5 | O5 | 47.5° | 60.1° |
H4 | C4 | C5 | H5 | 174.0° | 180.0° |
H4 | C4 | O4 | HO4 | 62.5° | 180.0° |
C6 | C5 | O5 | H5 | 125.5° | 120.0° |
C5 | C6 | O6 | H61 | 125.3° | 120.1° |
C5 | C6 | O6 | H62 | 125.3° | 120.0° |
C5 | C6 | H61 | H62 | 120.5° | 120.0° |
C6 | C5 | O5 | HO5 | 67.2° | 60.0° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
O5 | C5 | C6 | O6 | 150.0° | 59.9° |
O5 | C5 | C6 | H61 | 84.7° | 180.0° |
O5 | C5 | C6 | H62 | 24.7° | 60.1° |
H5 | C5 | C6 | O6 | 25.1° | 60.0° |
H5 | C5 | C6 | H61 | 150.4° | 60.1° |
H5 | C5 | C6 | H62 | 100.2° | NaN° |
H5 | C5 | O5 | HO5 | 58.3° | 180.0° |
O6 | C6 | H61 | H62 | 120.5° | 119.9° |
H61 | C6 | O6 | HO6 | 54.7° | 59.9° |
H62 | C6 | O6 | HO6 | 54.7° | 60.0° |