BU3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C3 | sing | 1.43Å | 1.42Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C4 | H43 | sing | 1.09Å | 1.11Å | |
| C2 | O5 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| 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) |
| C3 | O6 | HO6 | 108.5° | 106.8° |
| O6 | C3 | C4 | 108.5° | 109.4° |
| O6 | C3 | C2 | 111.7° | 109.5° |
| O6 | C3 | H3 | 109.5° | 109.4° |
| C4 | C3 | C2 | 112.1° | 109.6° |
| C4 | C3 | H3 | 109.2° | 109.4° |
| C3 | C4 | H41 | 108.4° | 109.6° |
| C3 | C4 | H42 | 112.6° | 109.4° |
| C3 | C4 | H43 | 112.5° | 109.5° |
| C2 | C3 | H3 | 105.7° | 109.5° |
| C3 | C2 | O5 | 113.0° | 109.5° |
| C3 | C2 | C1 | 108.8° | 109.6° |
| C3 | C2 | H2 | 107.3° | 109.5° |
| H41 | C4 | H42 | 112.6° | 109.5° |
| H41 | C4 | H43 | 112.6° | 109.5° |
| H42 | C4 | H43 | 97.9° | 109.4° |
| O5 | C2 | C1 | 108.8° | 109.4° |
| O5 | C2 | H2 | 107.3° | 109.4° |
| C2 | O5 | HO5 | 113.1° | 106.8° |
| C1 | C2 | H2 | 111.7° | 109.4° |
| C2 | C1 | H11 | 108.8° | 109.6° |
| C2 | C1 | H12 | 112.5° | 109.4° |
| C2 | C1 | H13 | 112.5° | 109.5° |
| H11 | C1 | H12 | 112.5° | 109.5° |
| H11 | C1 | H13 | 112.4° | 109.5° |
| H12 | C1 | H13 | 98.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C3 | C4 | C2 | 123.8° | 120.1° |
| O6 | C3 | C4 | H3 | 119.3° | 119.9° |
| O6 | C3 | C2 | H3 | 119.1° | 120.0° |
| O6 | C3 | C4 | H41 | 180.0° | 59.9° |
| O6 | C3 | C4 | H42 | 54.7° | 180.0° |
| O6 | C3 | C4 | H43 | 54.7° | 60.1° |
| O6 | C3 | C2 | O5 | 63.1° | 60.0° |
| O6 | C3 | C2 | C1 | 176.0° | 60.0° |
| O6 | C3 | C2 | H2 | 55.0° | 180.0° |
| HO6 | O6 | C3 | C4 | 180.0° | 60.1° |
| HO6 | O6 | C3 | C2 | 56.0° | 60.0° |
| HO6 | O6 | C3 | H3 | 60.9° | 180.0° |
| C4 | C3 | C2 | H3 | 118.9° | 120.0° |
| C3 | C4 | H41 | H42 | 125.2° | 120.0° |
| C3 | C4 | H41 | H43 | 125.2° | 120.0° |
| C3 | C4 | H42 | H43 | 118.5° | 119.9° |
| C4 | C3 | C2 | O5 | 174.9° | 60.0° |
| C4 | C3 | C2 | C1 | 54.0° | 180.0° |
| C4 | C3 | C2 | H2 | 67.0° | 60.0° |
| C2 | C3 | C4 | H41 | 56.1° | 180.0° |
| C2 | C3 | C4 | H42 | 69.1° | 60.0° |
| C2 | C3 | C4 | H43 | 178.6° | 60.0° |
| C3 | C2 | O5 | C1 | 120.9° | 120.1° |
| C3 | C2 | O5 | H2 | 118.1° | 120.0° |
| C3 | C2 | C1 | H2 | 118.3° | 120.0° |
| C3 | C2 | O5 | HO5 | 180.0° | 60.0° |
| C3 | C2 | C1 | H11 | 180.0° | 180.0° |
| C3 | C2 | C1 | H12 | 54.7° | 60.0° |
| C3 | C2 | C1 | H13 | 54.8° | 60.0° |
| H3 | C3 | C4 | H41 | 60.7° | 60.0° |
| H3 | C3 | C4 | H42 | 174.1° | 60.0° |
| H3 | C3 | C4 | H43 | 64.6° | 180.0° |
| H3 | C3 | C2 | O5 | 56.1° | 180.0° |
| H3 | C3 | C2 | C1 | 64.9° | 60.0° |
| H3 | C3 | C2 | H2 | 174.2° | 60.0° |
| H41 | C4 | H42 | H43 | 118.6° | 120.0° |
| O5 | C2 | C1 | H2 | 118.2° | 119.9° |
| O5 | C2 | C1 | H11 | 56.5° | 59.9° |
| O5 | C2 | C1 | H12 | 178.2° | 180.0° |
| O5 | C2 | C1 | H13 | 68.7° | 60.1° |
| C1 | C2 | O5 | HO5 | 59.0° | 60.1° |
| C2 | C1 | H11 | H12 | 125.3° | 120.0° |
| C2 | C1 | H11 | H13 | 125.2° | 120.0° |
| C2 | C1 | H12 | H13 | 118.4° | 119.9° |
| H2 | C2 | O5 | HO5 | 61.9° | 180.0° |
| H2 | C2 | C1 | H11 | 61.8° | 60.0° |
| H2 | C2 | C1 | H12 | 63.6° | 60.0° |
| H2 | C2 | C1 | H13 | 173.1° | 180.0° |
| H11 | C1 | H12 | H13 | 118.3° | 120.0° |
