D2P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2C1 | sing | 1.09Å | 1.10Å | |
| C2 | H2C2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | CL1 | sing | 1.80Å | 1.70Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | CL5 | sing | 1.80Å | 1.68Å | |
| C4 | H4C1 | sing | 1.09Å | 1.10Å | |
| C4 | H4C2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | H1 | 109.5° | 106.8° |
| O1 | C2 | C3 | 109.2° | 109.4° |
| O1 | C2 | H2C1 | 109.6° | 109.5° |
| O1 | C2 | H2C2 | 109.6° | 109.5° |
| C3 | C2 | H2C1 | 109.7° | 109.5° |
| C3 | C2 | H2C2 | 109.6° | 109.5° |
| C2 | C3 | C4 | 108.0° | 109.5° |
| C2 | C3 | CL1 | 109.8° | 109.4° |
| C2 | C3 | H3 | 110.0° | 109.5° |
| H2C1 | C2 | H2C2 | 109.2° | 109.5° |
| C4 | C3 | CL1 | 108.5° | 109.5° |
| C4 | C3 | H3 | 111.2° | 109.5° |
| C3 | C4 | CL5 | 107.8° | 109.5° |
| C3 | C4 | H4C1 | 110.4° | 109.5° |
| C3 | C4 | H4C2 | 110.0° | 109.5° |
| CL1 | C3 | H3 | 109.4° | 109.4° |
| CL5 | C4 | H4C1 | 110.4° | 109.5° |
| CL5 | C4 | H4C2 | 110.0° | 109.4° |
| H4C1 | C4 | H4C2 | 108.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | H2C1 | 120.1° | 120.0° |
| O1 | C2 | C3 | H2C2 | 120.0° | 120.0° |
| O1 | C2 | H2C1 | H2C2 | 120.1° | 120.0° |
| O1 | C2 | C3 | C4 | 175.8° | 55.0° |
| O1 | C2 | C3 | CL1 | 66.1° | 175.0° |
| O1 | C2 | C3 | H3 | 54.4° | 65.0° |
| H1 | O1 | C2 | C3 | 39.0° | 180.0° |
| H1 | O1 | C2 | H2C1 | 81.1° | 60.0° |
| H1 | O1 | C2 | H2C2 | 159.0° | 60.0° |
| C3 | C2 | H2C1 | H2C2 | 120.1° | 120.0° |
| C2 | C3 | C4 | CL1 | 118.9° | 120.0° |
| C2 | C3 | C4 | H3 | 120.7° | 120.0° |
| C2 | C3 | CL1 | H3 | 120.7° | 120.0° |
| C2 | C3 | C4 | CL5 | 129.6° | 180.0° |
| C2 | C3 | C4 | H4C1 | 109.8° | 60.0° |
| C2 | C3 | C4 | H4C2 | 9.6° | 60.0° |
| H2C1 | C2 | C3 | C4 | 64.1° | 65.0° |
| H2C1 | C2 | C3 | CL1 | 54.1° | 55.0° |
| H2C1 | C2 | C3 | H3 | 174.5° | 175.0° |
| H2C2 | C2 | C3 | C4 | 55.8° | 175.0° |
| H2C2 | C2 | C3 | CL1 | 174.0° | 65.0° |
| H2C2 | C2 | C3 | H3 | 65.6° | 54.9° |
| C4 | C3 | CL1 | H3 | 121.5° | 120.0° |
| C3 | C4 | CL5 | H4C1 | 120.7° | 120.0° |
| C3 | C4 | CL5 | H4C2 | 120.0° | 120.0° |
| C3 | C4 | H4C1 | H4C2 | 120.4° | 120.0° |
| CL1 | C3 | C4 | CL5 | 111.5° | 60.0° |
| CL1 | C3 | C4 | H4C1 | 9.1° | 180.0° |
| CL1 | C3 | C4 | H4C2 | 128.5° | 60.0° |
| H3 | C3 | C4 | CL5 | 8.9° | 60.0° |
| H3 | C3 | C4 | H4C1 | 129.5° | 60.0° |
| H3 | C3 | C4 | H4C2 | 111.1° | 180.0° |
| CL5 | C4 | H4C1 | H4C2 | 120.5° | 120.0° |
