BU1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C1 | O5 | sing | 1.43Å | 1.42Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | O6 | sing | 1.43Å | 1.43Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| O5 | HO5 | sing | 0.97Å | 0.96Å | |
| O6 | HO6 | sing | 0.97Å | 0.96Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O5 | 108.5° | 109.5° |
| C2 | C1 | H11 | 112.6° | 109.5° |
| C2 | C1 | H12 | 112.6° | 109.5° |
| C1 | C2 | C3 | 111.8° | 109.5° |
| C1 | C2 | H21 | 111.4° | 109.5° |
| C1 | C2 | H22 | 111.4° | 109.5° |
| O5 | C1 | H11 | 112.6° | 109.5° |
| O5 | C1 | H12 | 112.6° | 109.5° |
| C1 | O5 | HO5 | 109.3° | 106.9° |
| H11 | C1 | H12 | 97.9° | 109.5° |
| C3 | C2 | H21 | 111.3° | 109.5° |
| C3 | C2 | H22 | 111.4° | 109.5° |
| C2 | C3 | C4 | 105.1° | 109.5° |
| C2 | C3 | H31 | 113.9° | 109.5° |
| C2 | C3 | H32 | 113.9° | 109.5° |
| H21 | C2 | H22 | 98.9° | 109.5° |
| C4 | C3 | H31 | 113.8° | 109.5° |
| C4 | C3 | H32 | 113.8° | 109.5° |
| C3 | C4 | O6 | 112.0° | 109.5° |
| C3 | C4 | H41 | 111.3° | 109.5° |
| C3 | C4 | H42 | 111.3° | 109.5° |
| H31 | C3 | H32 | 96.7° | 109.5° |
| O6 | C4 | H41 | 111.3° | 109.5° |
| O6 | C4 | H42 | 111.3° | 109.5° |
| C4 | O6 | HO6 | 108.9° | 106.9° |
| H41 | C4 | H42 | 99.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O5 | H11 | 125.2° | 120.0° |
| C2 | C1 | O5 | H12 | 125.2° | 120.0° |
| C2 | C1 | H11 | H12 | 118.5° | 120.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 117.2° | 120.0° |
| C1 | C2 | C3 | C4 | 177.6° | 180.0° |
| C1 | C2 | C3 | H31 | 57.1° | 60.0° |
| C1 | C2 | C3 | H32 | 52.4° | 60.0° |
| C2 | C1 | O5 | HO5 | 85.3° | 180.0° |
| O5 | C1 | H11 | H12 | 118.5° | 120.0° |
| O5 | C1 | C2 | C3 | 166.1° | 180.0° |
| O5 | C1 | C2 | H21 | 68.7° | 60.0° |
| O5 | C1 | C2 | H22 | 40.7° | 60.0° |
| H11 | C1 | C2 | C3 | 68.7° | 60.0° |
| H11 | C1 | C2 | H21 | 56.6° | NaN° |
| H11 | C1 | C2 | H22 | 166.0° | 60.0° |
| H11 | C1 | O5 | HO5 | 149.5° | 60.0° |
| H12 | C1 | C2 | C3 | 40.8° | 60.0° |
| H12 | C1 | C2 | H21 | 166.1° | 60.0° |
| H12 | C1 | C2 | H22 | 84.5° | NaN° |
| H12 | C1 | O5 | HO5 | 39.9° | 60.0° |
| C3 | C2 | H21 | H22 | 117.3° | 120.0° |
| C2 | C3 | C4 | H31 | 125.2° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 119.8° | 120.0° |
| C2 | C3 | C4 | O6 | 176.8° | 180.0° |
| C2 | C3 | C4 | H41 | 51.6° | 60.0° |
| C2 | C3 | C4 | H42 | 57.9° | 60.0° |
| H21 | C2 | C3 | C4 | 52.4° | 60.0° |
| H21 | C2 | C3 | H31 | 177.6° | 180.0° |
| H21 | C2 | C3 | H32 | 72.9° | 60.0° |
| H22 | C2 | C3 | C4 | 57.0° | 60.0° |
| H22 | C2 | C3 | H31 | 68.2° | 60.0° |
| H22 | C2 | C3 | H32 | 177.7° | 180.0° |
| C4 | C3 | H31 | H32 | 119.8° | 120.0° |
| C3 | C4 | O6 | H41 | 125.3° | 120.0° |
| C3 | C4 | O6 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 117.2° | 120.0° |
| C3 | C4 | O6 | HO6 | 176.3° | 180.0° |
| H31 | C3 | C4 | O6 | 57.9° | 60.0° |
| H31 | C3 | C4 | H41 | 176.8° | NaN° |
| H31 | C3 | C4 | H42 | 67.4° | 60.0° |
| H32 | C3 | C4 | O6 | 51.6° | 60.0° |
| H32 | C3 | C4 | H41 | 73.7° | 60.0° |
| H32 | C3 | C4 | H42 | 176.9° | NaN° |
| O6 | C4 | H41 | H42 | 117.2° | 120.0° |
| H41 | C4 | O6 | HO6 | 51.0° | 60.0° |
| H42 | C4 | O6 | HO6 | 58.4° | 60.0° |
