HTO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.59Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C7 | H73 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 107.9° | 109.5° |
| O1 | C1 | H11 | 112.8° | 109.5° |
| O1 | C1 | H12 | 112.8° | 109.5° |
| C1 | O1 | HO1 | 107.9° | 106.9° |
| C2 | C1 | H11 | 112.8° | 109.5° |
| C2 | C1 | H12 | 112.8° | 109.4° |
| C1 | C2 | O2 | 107.8° | 109.5° |
| C1 | C2 | C3 | 114.0° | 109.5° |
| C1 | C2 | H2 | 106.9° | 109.4° |
| H11 | C1 | H12 | 97.6° | 109.5° |
| O2 | C2 | C3 | 107.4° | 109.5° |
| O2 | C2 | H2 | 113.6° | 109.5° |
| C2 | O2 | HO2 | 107.8° | 106.8° |
| C3 | C2 | H2 | 107.3° | 109.4° |
| C2 | C3 | O3 | 105.6° | 109.5° |
| C2 | C3 | C4 | 115.1° | 109.5° |
| C2 | C3 | H3 | 108.9° | 109.5° |
| O3 | C3 | C4 | 110.7° | 109.5° |
| O3 | C3 | H3 | 113.3° | 109.5° |
| C3 | O3 | HO3 | 105.6° | 106.8° |
| C4 | C3 | H3 | 103.5° | 109.5° |
| C3 | C4 | C5 | 114.4° | 109.5° |
| C3 | C4 | H41 | 110.5° | 109.5° |
| C3 | C4 | H42 | 110.4° | 109.5° |
| C5 | C4 | H41 | 110.4° | 109.5° |
| C5 | C4 | H42 | 110.4° | 109.4° |
| C4 | C5 | C6 | 109.6° | 109.5° |
| C4 | C5 | H51 | 112.2° | 109.5° |
| C4 | C5 | H52 | 112.2° | 109.5° |
| H41 | C4 | H42 | 99.9° | 109.5° |
| C6 | C5 | H51 | 112.1° | 109.4° |
| C6 | C5 | H52 | 112.1° | 109.5° |
| C5 | C6 | C7 | 109.4° | 109.5° |
| C5 | C6 | H61 | 112.3° | 109.5° |
| C5 | C6 | H62 | 112.3° | 109.5° |
| H51 | C5 | H52 | 98.2° | 109.5° |
| C7 | C6 | H61 | 112.2° | 109.5° |
| C7 | C6 | H62 | 112.2° | 109.4° |
| C6 | C7 | H71 | 109.4° | 109.5° |
| C6 | C7 | H72 | 112.2° | 109.5° |
| C6 | C7 | H73 | 112.3° | 109.5° |
| H61 | C6 | H62 | 98.2° | 109.5° |
| H71 | C7 | H72 | 112.2° | 109.4° |
| H71 | C7 | H73 | 112.2° | 109.5° |
| H72 | C7 | H73 | 98.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H11 | 125.3° | 120.0° |
| O1 | C1 | C2 | H12 | 125.3° | 120.0° |
| O1 | C1 | H11 | H12 | 118.7° | 120.0° |
| O1 | C1 | C2 | O2 | 24.3° | 59.9° |
| O1 | C1 | C2 | C3 | 143.4° | 180.0° |
| O1 | C1 | C2 | H2 | 98.2° | 60.1° |
| C2 | C1 | H11 | H12 | 118.7° | 120.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| C1 | C2 | O2 | C3 | 123.3° | 120.1° |
| C1 | C2 | O2 | H2 | 118.3° | 120.0° |
| C1 | C2 | C3 | H2 | 118.2° | 119.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.1° |
| C1 | C2 | C3 | O3 | 53.4° | 60.0° |
| C1 | C2 | C3 | C4 | 68.9° | 180.0° |
| C1 | C2 | C3 | H3 | 175.4° | 60.0° |
| H11 | C1 | O1 | HO1 | 54.7° | 60.0° |
| H11 | C1 | C2 | O2 | 101.0° | 180.0° |
| H11 | C1 | C2 | C3 | 18.1° | 60.0° |
| H11 | C1 | C2 | H2 | 136.5° | 59.9° |
| H12 | C1 | O1 | HO1 | 54.7° | 60.0° |
| H12 | C1 | C2 | O2 | 149.5° | 60.1° |
| H12 | C1 | C2 | C3 | 91.3° | 60.0° |
| H12 | C1 | C2 | H2 | 27.1° | 179.9° |
| O2 | C2 | C3 | H2 | 122.4° | 120.0° |
| O2 | C2 | C3 | O3 | 172.8° | 60.0° |
| O2 | C2 | C3 | C4 | 50.5° | 60.0° |
| O2 | C2 | C3 | H3 | 65.2° | 180.0° |
| C3 | C2 | O2 | HO2 | 56.7° | 60.0° |
| C2 | C3 | O3 | C4 | 125.1° | 120.0° |
| C2 | C3 | O3 | H3 | 119.1° | 120.0° |
| C2 | C3 | C4 | H3 | 118.7° | 120.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C2 | C3 | C4 | C5 | 176.9° | NaN° |
| C2 | C3 | C4 | H41 | 51.7° | 60.0° |
| C2 | C3 | C4 | H42 | 57.9° | 60.1° |
| H2 | C2 | O2 | HO2 | 61.7° | 179.9° |
| H2 | C2 | C3 | O3 | 64.7° | 180.0° |
| H2 | C2 | C3 | C4 | 172.9° | 60.0° |
| H2 | C2 | C3 | H3 | 57.3° | 60.0° |
| O3 | C3 | C4 | H3 | 121.8° | 120.0° |
| O3 | C3 | C4 | C5 | 63.5° | 60.0° |
| O3 | C3 | C4 | H41 | 171.2° | 60.0° |
| O3 | C3 | C4 | H42 | 61.7° | 179.9° |
| C4 | C3 | O3 | HO3 | 54.9° | 60.1° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 116.3° | 120.0° |
| C3 | C4 | C5 | C6 | 173.9° | 180.0° |
| C3 | C4 | C5 | H51 | 48.7° | 60.0° |
| C3 | C4 | C5 | H52 | 60.8° | 60.0° |
| H3 | C3 | O3 | HO3 | 60.9° | 180.0° |
| H3 | C3 | C4 | C5 | 58.2° | 60.0° |
| H3 | C3 | C4 | H41 | 67.0° | 180.0° |
| H3 | C3 | C4 | H42 | 176.6° | 59.9° |
| C5 | C4 | H41 | H42 | 116.2° | 120.0° |
| C4 | C5 | C6 | H51 | 125.3° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 118.1° | 120.0° |
| C4 | C5 | C6 | C7 | 178.6° | 180.0° |
| C4 | C5 | C6 | H61 | 53.3° | 60.0° |
| C4 | C5 | C6 | H62 | 56.2° | 60.0° |
| H41 | C4 | C5 | C6 | 60.8° | 60.0° |
| H41 | C4 | C5 | H51 | 174.0° | 180.0° |
| H41 | C4 | C5 | H52 | 64.5° | 60.0° |
| H42 | C4 | C5 | C6 | 48.6° | 60.0° |
| H42 | C4 | C5 | H51 | 76.6° | 60.0° |
| H42 | C4 | C5 | H52 | 173.9° | 180.0° |
| C6 | C5 | H51 | H52 | 118.0° | 120.0° |
| C5 | C6 | C7 | H61 | 125.3° | 120.0° |
| C5 | C6 | C7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 118.2° | 120.0° |
| C5 | C6 | C7 | H71 | 180.0° | 180.0° |
| C5 | C6 | C7 | H72 | 54.8° | 60.0° |
| C5 | C6 | C7 | H73 | 54.7° | 60.0° |
| H51 | C5 | C6 | C7 | 56.2° | 60.0° |
| H51 | C5 | C6 | H61 | 178.6° | 180.0° |
| H51 | C5 | C6 | H62 | 69.1° | 60.0° |
| H52 | C5 | C6 | C7 | 53.3° | 60.0° |
| H52 | C5 | C6 | H61 | 72.0° | 60.1° |
| H52 | C5 | C6 | H62 | 178.5° | 179.9° |
| C7 | C6 | H61 | H62 | 118.1° | 120.0° |
| C6 | C7 | H71 | H72 | 125.3° | 120.0° |
| C6 | C7 | H71 | H73 | 125.3° | 120.0° |
| C6 | C7 | H72 | H73 | 118.2° | 120.0° |
| H61 | C6 | C7 | H71 | 54.7° | 60.0° |
| H61 | C6 | C7 | H72 | 180.0° | 60.0° |
| H61 | C6 | C7 | H73 | 70.6° | 180.0° |
| H62 | C6 | C7 | H71 | 54.7° | 60.0° |
| H62 | C6 | C7 | H72 | 70.5° | 180.0° |
| H62 | C6 | C7 | H73 | 180.0° | 60.0° |
| H71 | C7 | H72 | H73 | 118.1° | 119.9° |
