DXE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | O2 | sing | 1.43Å | 1.45Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C4 | H43 | sing | 1.09Å | 1.12Å | |
| O2 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C2 | O1 | sing | 1.43Å | 1.47Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| O1 | C1 | sing | 1.43Å | 1.47Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C1 | H13 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C4 | H41 | 122.7° | 109.4° |
| O2 | C4 | H42 | 107.5° | 109.5° |
| O2 | C4 | H43 | 107.4° | 109.6° |
| C4 | O2 | C3 | 122.7° | 106.8° |
| H41 | C4 | H42 | 107.6° | 109.4° |
| H41 | C4 | H43 | 107.5° | 109.4° |
| H42 | C4 | H43 | 102.3° | 109.5° |
| O2 | C3 | C2 | 117.2° | 109.5° |
| O2 | C3 | H31 | 109.5° | 109.5° |
| O2 | C3 | H32 | 109.4° | 109.5° |
| C2 | C3 | H31 | 109.4° | 109.5° |
| C2 | C3 | H32 | 109.4° | 109.5° |
| C3 | C2 | O1 | 114.6° | 109.5° |
| C3 | C2 | H21 | 110.4° | 109.5° |
| C3 | C2 | H22 | 110.4° | 109.5° |
| H31 | C3 | H32 | 100.7° | 109.4° |
| O1 | C2 | H21 | 110.3° | 109.5° |
| O1 | C2 | H22 | 110.3° | 109.5° |
| C2 | O1 | C1 | 104.5° | 106.8° |
| H21 | C2 | H22 | 99.9° | 109.4° |
| O1 | C1 | H11 | 104.5° | 109.5° |
| O1 | C1 | H12 | 114.1° | 109.6° |
| O1 | C1 | H13 | 114.1° | 109.4° |
| H11 | C1 | H12 | 114.0° | 109.5° |
| H11 | C1 | H13 | 114.0° | 109.4° |
| H12 | C1 | H13 | 96.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C4 | H41 | H42 | 125.3° | 119.9° |
| O2 | C4 | H41 | H43 | 125.2° | 120.0° |
| O2 | C4 | H42 | H43 | 113.0° | 120.2° |
| C4 | O2 | C3 | C2 | 155.8° | 179.9° |
| C4 | O2 | C3 | H31 | 30.6° | 59.9° |
| C4 | O2 | C3 | H32 | 78.9° | 60.1° |
| H41 | C4 | H42 | H43 | 113.1° | 120.0° |
| H41 | C4 | O2 | C3 | 179.9° | 60.0° |
| H42 | C4 | O2 | C3 | 54.7° | 179.9° |
| H43 | C4 | O2 | C3 | 54.8° | 59.9° |
| O2 | C3 | C2 | H31 | 125.3° | 120.1° |
| O2 | C3 | C2 | H32 | 125.3° | 120.0° |
| O2 | C3 | H31 | H32 | 115.2° | 120.0° |
| O2 | C3 | C2 | O1 | 99.4° | 60.0° |
| O2 | C3 | C2 | H21 | 135.3° | 60.0° |
| O2 | C3 | C2 | H22 | 25.8° | 180.0° |
| C2 | C3 | H31 | H32 | 115.2° | 120.0° |
| C3 | C2 | O1 | H21 | 125.3° | 120.0° |
| C3 | C2 | O1 | H22 | 125.3° | 120.1° |
| C3 | C2 | H21 | H22 | 116.2° | 120.0° |
| C3 | C2 | O1 | C1 | 63.8° | 179.9° |
| H31 | C3 | C2 | O1 | 25.9° | 180.0° |
| H31 | C3 | C2 | H21 | 99.4° | 60.0° |
| H31 | C3 | C2 | H22 | 151.1° | 59.9° |
| H32 | C3 | C2 | O1 | 135.3° | 60.0° |
| H32 | C3 | C2 | H21 | 10.1° | 180.0° |
| H32 | C3 | C2 | H22 | 99.4° | 60.0° |
| O1 | C2 | H21 | H22 | 116.1° | 120.0° |
| C2 | O1 | C1 | H11 | 180.0° | 179.9° |
| C2 | O1 | C1 | H12 | 54.8° | 59.9° |
| C2 | O1 | C1 | H13 | 54.8° | 60.0° |
| H21 | C2 | O1 | C1 | 61.5° | 60.1° |
| H22 | C2 | O1 | C1 | 171.0° | 59.9° |
| O1 | C1 | H11 | H12 | 125.3° | 120.2° |
| O1 | C1 | H11 | H13 | 125.2° | 119.9° |
| O1 | C1 | H12 | H13 | 120.0° | 119.9° |
| H11 | C1 | H12 | H13 | 119.9° | 119.9° |
