3BU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| O3 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| O5 | C5 | sing | 1.43Å | 1.42Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| O6 | C6 | sing | 1.43Å | 1.42Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C1 | 109.5° | 109.5° |
| O2 | C2 | C3 | 108.6° | 109.5° |
| O2 | C2 | H2 | 110.6° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C1 | C2 | C3 | 109.6° | 109.4° |
| C2 | C1 | O1 | 120.0° | 120.0° |
| C1 | C2 | H2 | 109.2° | 109.5° |
| C2 | C1 | H1 | 120.0° | 120.1° |
| C2 | C3 | O3 | 109.8° | 109.5° |
| C2 | C3 | C4 | 107.7° | 109.5° |
| C2 | C3 | H3 | 109.4° | 109.5° |
| C3 | C2 | H2 | 109.2° | 109.5° |
| O1 | C1 | H1 | 120.0° | 119.9° |
| O3 | C3 | C4 | 109.9° | 109.5° |
| O3 | C3 | H3 | 110.8° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | O4 | 110.0° | 109.5° |
| C3 | C4 | C5 | 110.8° | 109.5° |
| C3 | C4 | H4 | 108.2° | 109.5° |
| C4 | C3 | H3 | 109.3° | 109.4° |
| O5 | C5 | C4 | 108.8° | 109.5° |
| O5 | C5 | C6 | 110.0° | 109.5° |
| O5 | C5 | H5 | 110.3° | 109.4° |
| C5 | O5 | HO5 | 109.5° | 114.0° |
| O4 | C4 | C5 | 110.2° | 109.4° |
| O4 | C4 | H4 | 109.5° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | C6 | 109.9° | 109.5° |
| C4 | C5 | H5 | 108.9° | 109.5° |
| C5 | C4 | H4 | 108.2° | 109.5° |
| C5 | C6 | O6 | 109.9° | 109.5° |
| C5 | C6 | H61 | 109.4° | 109.5° |
| C5 | C6 | H62 | 109.4° | 109.5° |
| C6 | C5 | H5 | 108.9° | 109.5° |
| O6 | C6 | H61 | 109.4° | 109.5° |
| O6 | C6 | H62 | 109.4° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C1 | C3 | 119.1° | 120.0° |
| O2 | C2 | C1 | H2 | 121.3° | 120.0° |
| O2 | C2 | C3 | H2 | 120.7° | 120.0° |
| O2 | C2 | C1 | O1 | 64.2° | 0.0° |
| O2 | C2 | C3 | O3 | 74.9° | 180.0° |
| O2 | C2 | C3 | C4 | 44.6° | 60.0° |
| O2 | C2 | C3 | H3 | 163.3° | 59.9° |
| O2 | C2 | C1 | H1 | 115.8° | 180.0° |
| C1 | C2 | C3 | H2 | 119.6° | 120.0° |
| C2 | C1 | O1 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | O3 | 165.4° | 60.0° |
| C1 | C2 | C3 | C4 | 75.0° | 180.0° |
| C1 | C2 | C3 | H3 | 43.7° | 60.0° |
| C1 | C2 | O2 | HO2 | 23.9° | 60.0° |
| C3 | C2 | C1 | O1 | 176.7° | 120.0° |
| C2 | C3 | O3 | C4 | 118.2° | 120.0° |
| C2 | C3 | O3 | H3 | 120.9° | 120.0° |
| C2 | C3 | C4 | H3 | 118.7° | 120.0° |
| C2 | C3 | C4 | O4 | 69.8° | 60.0° |
| C2 | C3 | C4 | C5 | 168.2° | 180.0° |
| C2 | C3 | C4 | H4 | 49.7° | 60.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C3 | C2 | O2 | HO2 | 143.6° | 60.0° |
| C3 | C2 | C1 | H1 | 3.3° | 60.0° |
| O1 | C1 | C2 | H2 | 57.1° | 120.0° |
| O3 | C3 | C4 | H3 | 121.7° | 120.0° |
| O3 | C3 | C4 | O4 | 170.7° | 180.0° |
| O3 | C3 | C4 | C5 | 48.6° | 60.0° |
| O3 | C3 | C4 | H4 | 69.8° | 60.0° |
| O3 | C3 | C2 | H2 | 45.8° | 60.0° |
| C3 | C4 | C5 | O5 | 93.2° | 60.0° |
| C3 | C4 | O4 | C5 | 122.4° | 120.0° |
| C3 | C4 | O4 | H4 | 118.7° | 120.0° |
| C3 | C4 | C5 | H4 | 118.4° | 120.0° |
| C3 | C4 | C5 | C6 | 146.3° | 180.0° |
| C3 | C4 | C5 | H5 | 27.1° | 60.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C4 | C3 | O3 | HO3 | 61.8° | 60.0° |
| C4 | C3 | C2 | H2 | 165.3° | 60.0° |
| O5 | C5 | C4 | O4 | 144.9° | 180.0° |
| O5 | C5 | C4 | C6 | 120.5° | 120.0° |
| O5 | C5 | C4 | H5 | 120.3° | 119.9° |
| O5 | C5 | C6 | H5 | 121.0° | 120.0° |
| O5 | C5 | C6 | O6 | 68.2° | 65.0° |
| O5 | C5 | C6 | H61 | 171.7° | 175.0° |
| O5 | C5 | C6 | H62 | 51.9° | 55.0° |
| O5 | C5 | C4 | H4 | 25.2° | 60.1° |
| O4 | C4 | C5 | H4 | 119.7° | 120.0° |
| O4 | C4 | C5 | C6 | 24.4° | 60.0° |
| O4 | C4 | C5 | H5 | 94.8° | 60.0° |
| O4 | C4 | C3 | H3 | 48.9° | 60.0° |
| C4 | C5 | C6 | H5 | 119.2° | 120.0° |
| C4 | C5 | C6 | O6 | 51.6° | 175.0° |
| C4 | C5 | C6 | H61 | 68.5° | 55.0° |
| C4 | C5 | C6 | H62 | 171.7° | 64.9° |
| C4 | C5 | O5 | HO5 | 180.0° | 60.0° |
| C5 | C4 | O4 | HO4 | 57.6° | 60.0° |
| C5 | C4 | C3 | H3 | 73.1° | 60.0° |
| C5 | C6 | O6 | H61 | 120.1° | 120.0° |
| C5 | C6 | O6 | H62 | 120.1° | 120.0° |
| C5 | C6 | H61 | H62 | 119.8° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C6 | C5 | O5 | HO5 | 59.6° | 60.0° |
| C6 | C5 | C4 | H4 | 95.3° | 59.9° |
| O6 | C6 | H61 | H62 | 119.9° | 120.0° |
| O6 | C6 | C5 | H5 | 170.8° | 55.0° |
| H61 | C6 | O6 | HO6 | 59.9° | 60.0° |
| H61 | C6 | C5 | H5 | 50.7° | 65.0° |
| H62 | C6 | O6 | HO6 | 59.9° | 60.0° |
| H62 | C6 | C5 | H5 | 69.1° | 175.0° |
| H5 | C5 | O5 | HO5 | 60.5° | 180.0° |
| H5 | C5 | C4 | H4 | 145.5° | 180.0° |
| H4 | C4 | O4 | HO4 | 61.3° | 180.0° |
| H4 | C4 | C3 | H3 | 168.5° | 180.0° |
| H3 | C3 | O3 | HO3 | 59.1° | 180.0° |
| H3 | C3 | C2 | H2 | 76.0° | 179.9° |
| H2 | C2 | O2 | HO2 | 96.6° | 180.0° |
| H2 | C2 | C1 | H1 | 122.9° | 60.0° |
