HX2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| O1 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| O2 | C5 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 110.4° | 109.4° |
| C1 | C2 | C3 | 113.9° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.4° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | H2 | 106.7° | 109.5° |
| O1 | C2 | C3 | 112.1° | 109.4° |
| C2 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C2 | H2 | 108.7° | 109.4° |
| C2 | C3 | C4 | 112.8° | 109.5° |
| C3 | C2 | H2 | 104.8° | 109.5° |
| C2 | C3 | H3 | 108.4° | 109.5° |
| C2 | C3 | H3A | 108.3° | 109.5° |
| O2 | C5 | C4 | 107.9° | 109.5° |
| O2 | C5 | C6 | 108.7° | 109.5° |
| C5 | O2 | HO2 | 109.5° | 114.0° |
| O2 | C5 | H5 | 111.3° | 109.5° |
| C3 | C4 | C5 | 112.0° | 109.5° |
| C4 | C3 | H3 | 108.4° | 109.5° |
| C4 | C3 | H3A | 108.4° | 109.4° |
| C3 | C4 | H4 | 108.7° | 109.4° |
| C3 | C4 | H4A | 108.7° | 109.4° |
| C4 | C5 | C6 | 110.5° | 109.5° |
| C5 | C4 | H4 | 108.6° | 109.5° |
| C5 | C4 | H4A | 108.6° | 109.5° |
| C4 | C5 | H5 | 109.6° | 109.5° |
| C6 | C5 | H5 | 108.8° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H6A | 109.5° | 109.5° |
| C5 | C6 | H6B | 109.5° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| H3 | C3 | H3A | 110.6° | 109.5° |
| H4 | C4 | H4A | 110.3° | 109.5° |
| H6 | C6 | H6A | 109.4° | 109.5° |
| H6 | C6 | H6B | 109.5° | 109.5° |
| H6A | C6 | H6B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | C3 | 128.0° | 120.0° |
| C1 | C2 | O1 | H2 | 116.7° | 120.0° |
| C1 | C2 | C3 | H2 | 116.2° | 120.1° |
| C1 | C2 | C3 | C4 | 54.5° | 175.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.1° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | O1 | HO1 | 180.0° | 60.0° |
| C1 | C2 | C3 | H3 | 174.5° | 65.0° |
| C1 | C2 | C3 | H3A | 65.5° | 55.0° |
| O1 | C2 | C3 | H2 | 117.7° | 120.0° |
| O1 | C2 | C3 | C4 | 179.3° | 65.0° |
| O1 | C2 | C1 | H1 | 180.0° | 60.0° |
| O1 | C2 | C1 | H1A | 60.0° | 180.0° |
| O1 | C2 | C1 | H1B | 60.0° | 60.1° |
| O1 | C2 | C3 | H3 | 59.3° | 55.0° |
| O1 | C2 | C3 | H3A | 60.7° | 175.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.1° |
| C2 | C3 | C4 | H3A | 120.0° | 120.0° |
| C2 | C3 | C4 | C5 | 161.7° | 180.0° |
| C3 | C2 | C1 | H1 | 52.9° | 180.0° |
| C3 | C2 | C1 | H1A | 67.1° | 60.0° |
| C3 | C2 | C1 | H1B | 173.0° | 59.9° |
| C3 | C2 | O1 | HO1 | 52.0° | 60.0° |
| C2 | C3 | H3 | H3A | 118.6° | 120.0° |
| C2 | C3 | C4 | H4 | 78.3° | 60.0° |
| C2 | C3 | C4 | H4A | 41.7° | 60.1° |
| O2 | C5 | C4 | C3 | 173.6° | 65.0° |
| O2 | C5 | C4 | C6 | 118.8° | 120.0° |
| O2 | C5 | C4 | H5 | 121.3° | 120.0° |
| O2 | C5 | C6 | H5 | 121.3° | 120.0° |
| O2 | C5 | C4 | H4 | 53.6° | 175.0° |
| O2 | C5 | C4 | H4A | 66.4° | 54.9° |
| O2 | C5 | C6 | H6 | 180.0° | 60.0° |
| O2 | C5 | C6 | H6A | 60.0° | 180.0° |
| O2 | C5 | C6 | H6B | 60.0° | 60.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 120.0° | 119.9° |
| C3 | C4 | C5 | C6 | 54.8° | 175.0° |
| C4 | C3 | C2 | H2 | 61.6° | 54.9° |
| C4 | C3 | H3 | H3A | 118.7° | 119.9° |
| C3 | C4 | H4 | H4A | 119.0° | 119.9° |
| C3 | C4 | C5 | H5 | 65.0° | 55.0° |
| C4 | C5 | C6 | H5 | 120.4° | 120.0° |
| C4 | C5 | O2 | HO2 | 180.0° | 60.0° |
| C5 | C4 | C3 | H3 | 41.7° | 59.9° |
| C5 | C4 | C3 | H3A | 78.3° | 60.0° |
| C5 | C4 | H4 | H4A | 119.0° | 120.1° |
| C4 | C5 | C6 | H6 | 61.7° | 179.9° |
| C4 | C5 | C6 | H6A | 58.3° | 60.0° |
| C4 | C5 | C6 | H6B | 178.3° | 60.0° |
| C6 | C5 | O2 | HO2 | 60.1° | 60.0° |
| C6 | C5 | C4 | H4 | 65.2° | 55.0° |
| C6 | C5 | C4 | H4A | 174.8° | 65.1° |
| C5 | C6 | H6 | H6A | 120.0° | 120.0° |
| C5 | C6 | H6 | H6B | 120.0° | 120.0° |
| C5 | C6 | H6A | H6B | 120.0° | 120.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 62.1° | 59.9° |
| H1A | C1 | C2 | H2 | 177.9° | 60.1° |
| H1B | C1 | C2 | H2 | 57.9° | 180.0° |
| HO1 | O1 | C2 | H2 | 63.3° | 180.0° |
| H2 | C2 | C3 | H3 | 58.3° | 175.0° |
| H2 | C2 | C3 | H3A | 178.3° | 65.0° |
| HO2 | O2 | C5 | H5 | 59.7° | 180.0° |
| H3 | C3 | C4 | H4 | 161.7° | 180.0° |
| H3 | C3 | C4 | H4A | 78.3° | 60.0° |
| H3A | C3 | C4 | H4 | 41.7° | 60.0° |
| H3A | C3 | C4 | H4A | 161.7° | 180.0° |
| H4 | C4 | C5 | H5 | 174.9° | 64.9° |
| H4A | C4 | C5 | H5 | 55.0° | 174.9° |
| H5 | C5 | C6 | H6 | 58.7° | 60.0° |
| H5 | C5 | C6 | H6A | 178.6° | 60.0° |
| H5 | C5 | C6 | H6B | 61.4° | 180.0° |
| H6 | C6 | H6A | H6B | 119.9° | 120.0° |
