BUQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C1 | H13 | sing | 1.09Å | 1.11Å | |
| C2 | O2 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | O5 | sing | 1.43Å | 1.42Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| O5 | HO51 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 118.3° | 109.5° |
| C2 | C1 | H12 | 109.0° | 109.5° |
| C2 | C1 | H13 | 109.0° | 109.5° |
| C1 | C2 | O2 | 118.3° | 119.9° |
| C1 | C2 | C3 | 120.9° | 120.0° |
| H11 | C1 | H12 | 109.1° | 109.4° |
| H11 | C1 | H13 | 109.0° | 109.5° |
| H12 | C1 | H13 | 101.1° | 109.4° |
| O2 | C2 | C3 | 120.7° | 120.0° |
| C2 | C3 | C4 | 113.1° | 109.5° |
| C2 | C3 | H31 | 110.9° | 109.5° |
| C2 | C3 | H32 | 110.9° | 109.5° |
| C4 | C3 | H31 | 110.8° | 109.5° |
| C4 | C3 | H32 | 110.8° | 109.5° |
| C3 | C4 | O5 | 118.1° | 109.5° |
| C3 | C4 | H41 | 109.1° | 109.4° |
| C3 | C4 | H42 | 109.1° | 109.4° |
| H31 | C3 | H32 | 99.5° | 109.5° |
| O5 | C4 | H41 | 109.1° | 109.5° |
| O5 | C4 | H42 | 109.1° | 109.5° |
| C4 | O5 | HO51 | 118.1° | 106.9° |
| H41 | C4 | H42 | 101.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 125.3° | 120.0° |
| C2 | C1 | H11 | H13 | 125.2° | 120.0° |
| C2 | C1 | H12 | H13 | 114.7° | 120.0° |
| C1 | C2 | O2 | C3 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 20.1° | 180.0° |
| C1 | C2 | C3 | H31 | 145.3° | 60.0° |
| C1 | C2 | C3 | H32 | 105.2° | 60.0° |
| H11 | C1 | H12 | H13 | 114.8° | 120.0° |
| H11 | C1 | C2 | O2 | 180.0° | 120.0° |
| H11 | C1 | C2 | C3 | 0.3° | 60.0° |
| H12 | C1 | C2 | O2 | 54.7° | 0.0° |
| H12 | C1 | C2 | C3 | 125.7° | 180.0° |
| H13 | C1 | C2 | O2 | 54.7° | 120.0° |
| H13 | C1 | C2 | C3 | 124.9° | 60.0° |
| O2 | C2 | C3 | C4 | 159.5° | 0.0° |
| O2 | C2 | C3 | H31 | 34.3° | 120.0° |
| O2 | C2 | C3 | H32 | 75.2° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 116.8° | 120.0° |
| C2 | C3 | C4 | O5 | 51.5° | 180.0° |
| C2 | C3 | C4 | H41 | 176.8° | 60.0° |
| C2 | C3 | C4 | H42 | 73.7° | 60.0° |
| C4 | C3 | H31 | H32 | 116.7° | 120.0° |
| C3 | C4 | O5 | H41 | 125.3° | 120.0° |
| C3 | C4 | O5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 114.9° | 119.9° |
| C3 | C4 | O5 | HO51 | 180.0° | 180.0° |
| H31 | C3 | C4 | O5 | 73.7° | 60.0° |
| H31 | C3 | C4 | H41 | 51.5° | 180.0° |
| H31 | C3 | C4 | H42 | 161.0° | 60.0° |
| H32 | C3 | C4 | O5 | 176.8° | 60.0° |
| H32 | C3 | C4 | H41 | 57.9° | 60.0° |
| H32 | C3 | C4 | H42 | 51.5° | 180.0° |
| O5 | C4 | H41 | H42 | 114.8° | 120.1° |
| H41 | C4 | O5 | HO51 | 54.7° | 60.0° |
| H42 | C4 | O5 | HO51 | 54.7° | 60.0° |
