BUD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| O1 | C2 | sing | 1.43Å | 1.45Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | O2 | sing | 1.43Å | 1.46Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.4° | 109.4° |
| C2 | C1 | H1B | 109.4° | 109.5° |
| C1 | C2 | O1 | 105.9° | 109.5° |
| C1 | C2 | C3 | 111.1° | 109.4° |
| C1 | C2 | H2 | 110.4° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C2 | O1 | HO1 | 109.5° | 114.1° |
| O1 | C2 | C3 | 108.2° | 109.5° |
| O1 | C2 | H2 | 113.1° | 109.5° |
| C3 | C2 | H2 | 108.1° | 109.4° |
| C2 | C3 | O2 | 107.5° | 109.5° |
| C2 | C3 | C4 | 107.3° | 109.4° |
| C2 | C3 | H3 | 111.2° | 109.5° |
| C3 | O2 | HO2 | 109.5° | 114.1° |
| O2 | C3 | C4 | 106.7° | 109.5° |
| O2 | C3 | H3 | 111.8° | 109.5° |
| C4 | C3 | H3 | 112.0° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H4A | 109.4° | 109.4° |
| C3 | C4 | H4B | 109.5° | 109.5° |
| H4 | C4 | H4A | 109.5° | 109.4° |
| H4 | C4 | H4B | 109.4° | 109.5° |
| H4A | C4 | H4B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| 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 | C3 | 119.1° | 120.0° |
| C1 | C2 | O1 | H2 | 121.1° | 120.1° |
| C1 | C2 | O1 | HO1 | 180.0° | 60.1° |
| C1 | C2 | C3 | H2 | 121.3° | 120.0° |
| C1 | C2 | C3 | O2 | 177.0° | 55.0° |
| C1 | C2 | C3 | C4 | 62.5° | 175.0° |
| C1 | C2 | C3 | H3 | 60.3° | 65.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | O1 | 180.0° | 180.0° |
| H1 | C1 | C2 | C3 | 62.8° | 60.0° |
| H1 | C1 | C2 | H2 | 57.2° | 60.0° |
| H1A | C1 | C2 | O1 | 60.0° | 60.0° |
| H1A | C1 | C2 | C3 | 177.2° | 180.0° |
| H1A | C1 | C2 | H2 | 62.8° | 60.0° |
| H1B | C1 | C2 | O1 | 60.0° | 60.0° |
| H1B | C1 | C2 | C3 | 57.2° | 60.0° |
| H1B | C1 | C2 | H2 | 177.2° | 180.0° |
| O1 | C2 | C3 | H2 | 122.9° | 120.0° |
| O1 | C2 | C3 | O2 | 67.2° | 65.0° |
| O1 | C2 | C3 | C4 | 178.3° | 55.0° |
| O1 | C2 | C3 | H3 | 55.5° | 175.0° |
| HO1 | O1 | C2 | C3 | 60.9° | 180.0° |
| HO1 | O1 | C2 | H2 | 58.9° | 60.0° |
| C2 | C3 | O2 | C4 | 114.9° | 120.0° |
| C2 | C3 | O2 | H3 | 122.4° | 120.0° |
| C2 | C3 | O2 | HO2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 122.3° | 120.0° |
| C2 | C3 | C4 | H4 | 180.0° | 60.0° |
| C2 | C3 | C4 | H4A | 60.0° | 180.0° |
| C2 | C3 | C4 | H4B | 60.0° | 60.0° |
| H2 | C2 | C3 | O2 | 55.7° | 175.0° |
| H2 | C2 | C3 | C4 | 58.8° | 65.0° |
| H2 | C2 | C3 | H3 | 178.4° | 55.0° |
| O2 | C3 | C4 | H3 | 122.6° | 120.0° |
| O2 | C3 | C4 | H4 | 65.0° | 180.0° |
| O2 | C3 | C4 | H4A | 55.1° | 60.0° |
| O2 | C3 | C4 | H4B | 175.1° | 60.0° |
| HO2 | O2 | C3 | C4 | 65.1° | 60.1° |
| HO2 | O2 | C3 | H3 | 57.7° | 60.0° |
| C3 | C4 | H4 | H4A | 120.0° | 119.9° |
| C3 | C4 | H4 | H4B | 120.0° | 120.0° |
| C3 | C4 | H4A | H4B | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 57.7° | 59.9° |
| H3 | C3 | C4 | H4A | 177.7° | 60.0° |
| H3 | C3 | C4 | H4B | 62.3° | 180.0° |
| H4 | C4 | H4A | H4B | 119.9° | 120.0° |
