BUA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| O1 | C4 | doub | 1.21Å | 1.24Å | |
| C4 | O2 | sing | 1.34Å | 1.24Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 110.5° | 109.4° |
| C3 | C4 | O1 | 117.7° | 120.0° |
| C3 | C4 | O2 | 118.9° | 120.0° |
| C4 | C3 | H31 | 109.2° | 109.4° |
| C4 | C3 | H32 | 109.2° | 109.4° |
| C3 | C2 | C1 | 115.5° | 109.5° |
| C3 | C2 | H21 | 108.0° | 109.5° |
| C3 | C2 | H22 | 107.9° | 109.5° |
| C2 | C3 | H31 | 109.2° | 109.5° |
| C2 | C3 | H32 | 109.2° | 109.5° |
| O1 | C4 | O2 | 123.5° | 120.0° |
| C4 | O2 | HO2 | 109.5° | 117.0° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C1 | C2 | H21 | 107.9° | 109.4° |
| C1 | C2 | H22 | 108.0° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.4° |
| H21 | C2 | H22 | 109.5° | 109.5° |
| H31 | C3 | H32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H31 | 120.2° | 119.9° |
| C4 | C3 | C2 | H32 | 120.1° | 119.9° |
| C3 | C4 | O1 | O2 | 179.5° | 180.0° |
| C4 | C3 | C2 | C1 | 63.0° | 180.0° |
| C4 | C3 | C2 | H21 | 57.9° | 60.0° |
| C4 | C3 | C2 | H22 | 176.1° | 60.0° |
| C4 | C3 | H31 | H32 | 119.6° | 120.0° |
| C3 | C4 | O2 | HO2 | 179.5° | 180.0° |
| C2 | C3 | C4 | O1 | 138.2° | 0.0° |
| C2 | C3 | C4 | O2 | 41.3° | 180.0° |
| C3 | C2 | C1 | H21 | 120.9° | 120.0° |
| C3 | C2 | C1 | H22 | 120.9° | 120.0° |
| C3 | C2 | C1 | H11 | 180.0° | 180.0° |
| C3 | C2 | C1 | H12 | 60.0° | 60.0° |
| C3 | C2 | C1 | H13 | 60.0° | 60.0° |
| C3 | C2 | H21 | H22 | 117.2° | 120.1° |
| C2 | C3 | H31 | H32 | 119.5° | 120.1° |
| O1 | C4 | C3 | H31 | 101.7° | 120.0° |
| O1 | C4 | C3 | H32 | 18.1° | 120.0° |
| O1 | C4 | O2 | HO2 | 0.0° | 0.0° |
| O2 | C4 | C3 | H31 | 78.8° | 60.0° |
| O2 | C4 | C3 | H32 | 161.5° | 60.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | H21 | H22 | 117.3° | 119.9° |
| C1 | C2 | C3 | H31 | 176.8° | 60.1° |
| C1 | C2 | C3 | H32 | 57.1° | 60.1° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H11 | C1 | C2 | H21 | 59.1° | 60.0° |
| H11 | C1 | C2 | H22 | 59.2° | 60.0° |
| H12 | C1 | C2 | H21 | 179.1° | 60.0° |
| H12 | C1 | C2 | H22 | 60.9° | 180.0° |
| H13 | C1 | C2 | H21 | 60.9° | 180.0° |
| H13 | C1 | C2 | H22 | 179.1° | 60.0° |
| H21 | C2 | C3 | H31 | 62.3° | 180.0° |
| H21 | C2 | C3 | H32 | 178.0° | 59.9° |
| H22 | C2 | C3 | H31 | 55.9° | 59.9° |
| H22 | C2 | C3 | H32 | 63.8° | 180.0° |
