AE3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | H1C1 | sing | 1.09Å | 1.12Å | |
| C1 | H1C2 | sing | 1.09Å | 1.12Å | |
| C1 | H1C3 | sing | 1.09Å | 1.12Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | H2C1 | sing | 1.09Å | 1.12Å | |
| C2 | H2C2 | sing | 1.09Å | 1.12Å | |
| O2 | C3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H3C1 | sing | 1.09Å | 1.11Å | |
| C3 | H3C2 | sing | 1.09Å | 1.12Å | |
| C4 | O3 | sing | 1.43Å | 1.42Å | |
| C4 | H4C1 | sing | 1.09Å | 1.12Å | |
| C4 | H4C2 | sing | 1.09Å | 1.11Å | |
| O3 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H5C1 | sing | 1.09Å | 1.12Å | |
| C5 | H5C2 | sing | 1.09Å | 1.11Å | |
| C6 | O4 | sing | 1.43Å | 1.42Å | |
| C6 | H6C1 | sing | 1.09Å | 1.11Å | |
| C6 | H6C2 | sing | 1.09Å | 1.12Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1C1 | 109.8° | 109.4° |
| C2 | C1 | H1C2 | 112.1° | 109.4° |
| C2 | C1 | H1C3 | 112.1° | 109.5° |
| C1 | C2 | O2 | 109.7° | 109.5° |
| C1 | C2 | H2C1 | 112.1° | 109.5° |
| C1 | C2 | H2C2 | 112.1° | 109.5° |
| H1C1 | C1 | H1C2 | 112.1° | 109.5° |
| H1C1 | C1 | H1C3 | 112.1° | 109.5° |
| H1C2 | C1 | H1C3 | 98.3° | 109.5° |
| O2 | C2 | H2C1 | 112.1° | 109.5° |
| O2 | C2 | H2C2 | 112.1° | 109.5° |
| C2 | O2 | C3 | 111.9° | 106.8° |
| H2C1 | C2 | H2C2 | 98.3° | 109.5° |
| O2 | C3 | C4 | 113.1° | 109.5° |
| O2 | C3 | H3C1 | 110.9° | 109.5° |
| O2 | C3 | H3C2 | 110.9° | 109.5° |
| C4 | C3 | H3C1 | 110.9° | 109.5° |
| C4 | C3 | H3C2 | 110.9° | 109.5° |
| C3 | C4 | O3 | 108.2° | 109.5° |
| C3 | C4 | H4C1 | 112.7° | 109.5° |
| C3 | C4 | H4C2 | 112.7° | 109.5° |
| H3C1 | C3 | H3C2 | 99.4° | 109.5° |
| O3 | C4 | H4C1 | 112.7° | 109.4° |
| O3 | C4 | H4C2 | 112.7° | 109.5° |
| C4 | O3 | C5 | 113.2° | 106.8° |
| H4C1 | C4 | H4C2 | 97.8° | 109.5° |
| O3 | C5 | C6 | 110.5° | 109.5° |
| O3 | C5 | H5C1 | 111.8° | 109.5° |
| O3 | C5 | H5C2 | 111.8° | 109.5° |
| C6 | C5 | H5C1 | 111.8° | 109.4° |
| C6 | C5 | H5C2 | 111.8° | 109.4° |
| C5 | C6 | O4 | 110.2° | 109.4° |
| C5 | C6 | H6C1 | 111.9° | 109.5° |
| C5 | C6 | H6C2 | 111.9° | 109.5° |
| H5C1 | C5 | H5C2 | 98.6° | 109.4° |
| O4 | C6 | H6C1 | 111.9° | 109.5° |
| O4 | C6 | H6C2 | 111.9° | 109.5° |
| C6 | O4 | H4 | 110.2° | 106.8° |
| H6C1 | C6 | H6C2 | 98.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1C1 | H1C2 | 125.3° | 119.9° |
| C2 | C1 | H1C1 | H1C3 | 125.3° | 120.0° |
| C2 | C1 | H1C2 | H1C3 | 118.0° | 120.0° |
| C1 | C2 | O2 | H2C1 | 125.3° | 120.0° |
| C1 | C2 | O2 | H2C2 | 125.3° | 120.0° |
| C1 | C2 | H2C1 | H2C2 | 118.0° | 120.0° |
| C1 | C2 | O2 | C3 | 79.0° | 180.0° |
| H1C1 | C1 | H1C2 | H1C3 | 118.1° | 120.1° |
| H1C1 | C1 | C2 | O2 | 180.0° | 60.0° |
| H1C1 | C1 | C2 | H2C1 | 54.7° | 60.0° |
| H1C1 | C1 | C2 | H2C2 | 54.7° | 180.0° |
| H1C2 | C1 | C2 | O2 | 54.7° | 60.0° |
| H1C2 | C1 | C2 | H2C1 | 70.6° | 180.0° |
| H1C2 | C1 | C2 | H2C2 | 180.0° | 60.0° |
| H1C3 | C1 | C2 | O2 | 54.7° | 180.0° |
| H1C3 | C1 | C2 | H2C1 | 180.0° | 60.0° |
| H1C3 | C1 | C2 | H2C2 | 70.6° | 60.0° |
| O2 | C2 | H2C1 | H2C2 | 118.0° | 120.0° |
| C2 | O2 | C3 | C4 | 122.1° | 180.0° |
| C2 | O2 | C3 | H3C1 | 3.1° | 60.0° |
| C2 | O2 | C3 | H3C2 | 112.6° | 60.0° |
| H2C1 | C2 | O2 | C3 | 155.7° | 60.0° |
| H2C2 | C2 | O2 | C3 | 46.2° | 60.0° |
| O2 | C3 | C4 | H3C1 | 125.3° | 120.0° |
| O2 | C3 | C4 | H3C2 | 125.2° | 120.0° |
| O2 | C3 | H3C1 | H3C2 | 116.7° | 120.0° |
| O2 | C3 | C4 | O3 | 176.9° | 65.0° |
| O2 | C3 | C4 | H4C1 | 57.8° | 175.0° |
| O2 | C3 | C4 | H4C2 | 51.7° | 55.0° |
| C4 | C3 | H3C1 | H3C2 | 116.8° | 120.0° |
| C3 | C4 | O3 | H4C1 | 125.3° | 120.0° |
| C3 | C4 | O3 | H4C2 | 125.3° | 120.0° |
| C3 | C4 | H4C1 | H4C2 | 118.6° | 120.0° |
| C3 | C4 | O3 | C5 | 142.0° | 180.0° |
| H3C1 | C3 | C4 | O3 | 51.7° | 55.0° |
| H3C1 | C3 | C4 | H4C1 | 177.0° | 64.9° |
| H3C1 | C3 | C4 | H4C2 | 73.6° | 175.1° |
| H3C2 | C3 | C4 | O3 | 57.8° | 175.0° |
| H3C2 | C3 | C4 | H4C1 | 67.5° | 55.0° |
| H3C2 | C3 | C4 | H4C2 | 176.9° | 65.0° |
| O3 | C4 | H4C1 | H4C2 | 118.6° | 120.0° |
| C4 | O3 | C5 | C6 | 131.9° | 180.0° |
| C4 | O3 | C5 | H5C1 | 102.8° | 60.0° |
| C4 | O3 | C5 | H5C2 | 6.6° | 60.0° |
| H4C1 | C4 | O3 | C5 | 92.8° | 60.0° |
| H4C2 | C4 | O3 | C5 | 16.7° | 60.0° |
| O3 | C5 | C6 | H5C1 | 125.2° | 120.0° |
| O3 | C5 | C6 | H5C2 | 125.3° | 120.1° |
| O3 | C5 | H5C1 | H5C2 | 117.7° | 120.0° |
| O3 | C5 | C6 | O4 | 103.2° | 65.0° |
| O3 | C5 | C6 | H6C1 | 131.6° | 175.0° |
| O3 | C5 | C6 | H6C2 | 22.1° | 55.0° |
| C6 | C5 | H5C1 | H5C2 | 117.7° | 119.9° |
| C5 | C6 | O4 | H6C1 | 125.2° | 120.0° |
| C5 | C6 | O4 | H6C2 | 125.3° | 120.0° |
| C5 | C6 | H6C1 | H6C2 | 117.8° | 120.0° |
| C5 | C6 | O4 | H4 | 180.0° | 180.0° |
| H5C1 | C5 | C6 | O4 | 22.1° | 55.0° |
| H5C1 | C5 | C6 | H6C1 | 103.2° | 64.9° |
| H5C1 | C5 | C6 | H6C2 | 147.4° | 175.1° |
| H5C2 | C5 | C6 | O4 | 131.6° | 174.9° |
| H5C2 | C5 | C6 | H6C1 | 6.3° | 55.0° |
| H5C2 | C5 | C6 | H6C2 | 103.2° | 65.0° |
| O4 | C6 | H6C1 | H6C2 | 117.9° | 120.0° |
| H6C1 | C6 | O4 | H4 | 54.8° | 60.0° |
| H6C2 | C6 | O4 | H4 | 54.7° | 60.0° |
