PSV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C1 | sing | 1.53Å | 1.52Å | |
C1 | O1 | sing | 1.43Å | 1.42Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O5 | C2 | sing | 1.44Å | 1.44Å | |
C3 | C2 | sing | 1.54Å | 1.53Å | |
C2 | O2 | sing | 1.43Å | 1.42Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C4 | C3 | sing | 1.55Å | 1.53Å | |
O3 | C3 | sing | 1.43Å | 1.42Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | C4 | sing | 1.43Å | 1.42Å | |
C5 | C4 | sing | 1.55Å | 1.53Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C6 | C5 | sing | 1.53Å | 1.51Å | |
C5 | O5 | sing | 1.45Å | 1.44Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
O6 | C6 | sing | 1.43Å | 1.42Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 111.7° | 109.5° |
C2 | C1 | H11 | 108.8° | 109.5° |
C2 | C1 | H12 | 108.7° | 109.4° |
C1 | C2 | O5 | 108.0° | 109.9° |
C1 | C2 | C3 | 112.3° | 109.9° |
C1 | C2 | O2 | 110.3° | 109.8° |
O1 | C1 | H11 | 108.7° | 109.5° |
O1 | C1 | H12 | 108.8° | 109.4° |
C1 | O1 | HO1 | 109.5° | 114.0° |
H11 | C1 | H12 | 110.1° | 109.5° |
O5 | C2 | C3 | 106.8° | 107.4° |
O5 | C2 | O2 | 108.3° | 109.9° |
C2 | O5 | C5 | 110.5° | 106.9° |
C3 | C2 | O2 | 110.9° | 109.9° |
C2 | C3 | C4 | 103.6° | 104.2° |
C2 | C3 | O3 | 109.2° | 110.5° |
C2 | C3 | H3 | 113.4° | 110.5° |
C2 | O2 | HO2 | 109.5° | 114.0° |
C4 | C3 | O3 | 109.6° | 110.6° |
C4 | C3 | H3 | 113.1° | 110.5° |
C3 | C4 | O4 | 110.4° | 110.9° |
C3 | C4 | C5 | 103.0° | 102.1° |
C3 | C4 | H4 | 113.4° | 110.9° |
O3 | C3 | H3 | 107.8° | 110.4° |
C3 | O3 | HO3 | 109.5° | 114.0° |
O4 | C4 | C5 | 110.3° | 110.9° |
O4 | C4 | H4 | 106.4° | 110.7° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C5 | C4 | H4 | 113.4° | 110.9° |
C4 | C5 | C6 | 114.0° | 110.6° |
C4 | C5 | O5 | 106.5° | 103.5° |
C4 | C5 | H5 | 107.9° | 110.6° |
C6 | C5 | O5 | 107.5° | 110.7° |
C6 | C5 | H5 | 106.9° | 110.7° |
C5 | C6 | O6 | 110.8° | 109.4° |
C5 | C6 | H61 | 109.0° | 109.5° |
C5 | C6 | H62 | 109.0° | 109.5° |
O5 | C5 | H5 | 114.4° | 110.5° |
O6 | C6 | H61 | 109.0° | 109.5° |
O6 | C6 | H62 | 109.0° | 109.5° |
C6 | O6 | HO6 | 109.5° | 114.0° |
H61 | C6 | H62 | 109.9° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | H11 | 120.0° | 120.1° |
C2 | C1 | O1 | H12 | 120.0° | 119.9° |
C2 | C1 | H11 | H12 | 119.1° | 120.0° |
C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
C1 | C2 | O5 | C3 | 121.0° | 119.5° |
C1 | C2 | O5 | O2 | 119.5° | 121.0° |
C1 | C2 | C3 | O2 | 124.0° | 121.0° |
C1 | C2 | O2 | HO2 | 180.0° | 59.2° |
C1 | C2 | C3 | C4 | 95.3° | 121.5° |
C1 | C2 | C3 | O3 | 148.1° | 119.7° |
C1 | C2 | C3 | H3 | 27.8° | 2.8° |
C1 | C2 | O5 | C5 | 115.2° | 145.9° |
O1 | C1 | H11 | H12 | 119.1° | 120.0° |
O1 | C1 | C2 | O5 | 57.3° | 61.6° |
O1 | C1 | C2 | C3 | 174.8° | 179.6° |
O1 | C1 | C2 | O2 | 60.8° | 59.3° |
H11 | C1 | O1 | HO1 | 60.0° | 59.9° |
H11 | C1 | C2 | O5 | 62.7° | 178.3° |
H11 | C1 | C2 | C3 | 54.8° | 60.3° |
H11 | C1 | C2 | O2 | 179.2° | 60.7° |
H12 | C1 | O1 | HO1 | 60.0° | 60.1° |
H12 | C1 | C2 | O5 | 177.4° | 58.3° |
H12 | C1 | C2 | C3 | 65.1° | 59.7° |
H12 | C1 | C2 | O2 | 59.2° | 179.3° |
O5 | C2 | C3 | O2 | 117.8° | 119.5° |
O5 | C2 | O2 | HO2 | 62.0° | 61.7° |
O5 | C2 | C3 | C4 | 22.9° | 2.0° |
O5 | C2 | C3 | O3 | 93.7° | 120.8° |
O5 | C2 | C3 | H3 | 146.0° | 116.7° |
C2 | O5 | C5 | C4 | 14.0° | 39.9° |
C2 | O5 | C5 | C6 | 136.5° | 158.4° |
C2 | O5 | C5 | H5 | 105.0° | 78.6° |
C3 | C2 | O2 | HO2 | 54.9° | 179.7° |
C2 | C3 | C4 | O3 | 116.5° | 118.7° |
C2 | C3 | C4 | H3 | 123.2° | 118.7° |
C2 | C3 | O3 | H3 | 123.7° | 122.5° |
C2 | C3 | O3 | HO3 | 180.0° | 179.9° |
C2 | C3 | C4 | O4 | 148.0° | 139.1° |
C2 | C3 | C4 | C5 | 30.3° | 20.9° |
C2 | C3 | C4 | H4 | 92.6° | 97.4° |
C3 | C2 | O5 | C5 | 5.8° | 26.4° |
O2 | C2 | C3 | C4 | 140.8° | 117.5° |
O2 | C2 | C3 | O3 | 24.1° | 1.3° |
O2 | C2 | C3 | H3 | 96.2° | 123.8° |
O2 | C2 | O5 | C5 | 125.3° | 93.2° |
C4 | C3 | O3 | H3 | 123.5° | 122.7° |
C4 | C3 | O3 | HO3 | 67.2° | 65.1° |
C3 | C4 | O4 | C5 | 113.1° | 112.8° |
C3 | C4 | O4 | H4 | 123.4° | 123.6° |
C3 | C4 | C5 | H4 | 122.9° | 118.2° |
C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 146.0° | 155.5° |
C3 | C4 | C5 | O5 | 27.7° | 36.9° |
C3 | C4 | C5 | H5 | 95.5° | 81.5° |
O3 | C3 | C4 | O4 | 31.6° | 20.4° |
O3 | C3 | C4 | C5 | 86.1° | 97.8° |
O3 | C3 | C4 | H4 | 150.9° | 143.9° |
H3 | C3 | O3 | HO3 | 56.3° | 57.5° |
H3 | C3 | C4 | O4 | 88.7° | 102.2° |
H3 | C3 | C4 | C5 | 153.6° | 139.6° |
H3 | C3 | C4 | H4 | 30.6° | 21.3° |
O4 | C4 | C5 | H4 | 119.3° | 123.5° |
O4 | C4 | C5 | C6 | 96.2° | 86.2° |
O4 | C4 | C5 | O5 | 145.5° | 155.2° |
O4 | C4 | C5 | H5 | 22.3° | 36.8° |
C5 | C4 | O4 | HO4 | 66.9° | 67.2° |
C4 | C5 | C6 | O5 | 117.7° | 114.1° |
C4 | C5 | C6 | H5 | 119.1° | 123.0° |
C4 | C5 | O5 | H5 | 119.0° | 118.5° |
C4 | C5 | C6 | O6 | 156.9° | 175.0° |
C4 | C5 | C6 | H61 | 36.9° | 55.0° |
C4 | C5 | C6 | H62 | 83.2° | 65.0° |
H4 | C4 | O4 | HO4 | 56.6° | 56.4° |
H4 | C4 | C5 | C6 | 23.1° | 37.3° |
H4 | C4 | C5 | O5 | 95.2° | 81.3° |
H4 | C4 | C5 | H5 | 141.6° | 160.3° |
C6 | C5 | O5 | H5 | 118.5° | 123.0° |
C5 | C6 | O6 | H61 | 120.0° | 120.1° |
C5 | C6 | O6 | H62 | 120.0° | 120.0° |
C5 | C6 | H61 | H62 | 119.5° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
O5 | C5 | C6 | O6 | 85.4° | 70.8° |
O5 | C5 | C6 | H61 | 154.6° | 169.1° |
O5 | C5 | C6 | H62 | 34.6° | 49.1° |
H5 | C5 | C6 | O6 | 37.8° | 52.1° |
H5 | C5 | C6 | H61 | 82.2° | 68.0° |
H5 | C5 | C6 | H62 | 157.8° | 172.0° |
O6 | C6 | H61 | H62 | 119.4° | 120.0° |
H61 | C6 | O6 | HO6 | 60.0° | 60.0° |
H62 | C6 | O6 | HO6 | 60.0° | 60.0° |