TBU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.43Å | 1.43Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C | C2 | sing | 1.53Å | 1.53Å | |
| C | C3 | 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 | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | HO | 109.5° | 114.0° |
| O | C | C1 | 109.5° | 109.5° |
| O | C | C2 | 110.0° | 109.5° |
| O | C | C3 | 108.1° | 109.5° |
| C1 | C | C2 | 107.8° | 109.4° |
| C1 | C | C3 | 110.3° | 109.4° |
| C | C1 | H11 | 109.5° | 109.4° |
| C | C1 | H12 | 109.5° | 109.5° |
| C | C1 | H13 | 109.5° | 109.5° |
| C2 | C | C3 | 111.1° | 109.4° |
| C | C2 | H21 | 109.5° | 109.4° |
| C | C2 | H22 | 109.5° | 109.5° |
| C | C2 | H23 | 109.4° | 109.4° |
| C | C3 | H31 | 109.5° | 109.5° |
| C | C3 | H32 | 109.5° | 109.5° |
| C | C3 | H33 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H21 | C2 | H22 | 109.5° | 109.5° |
| H21 | C2 | H23 | 109.5° | 109.5° |
| H22 | C2 | H23 | 109.5° | 109.5° |
| H31 | C3 | H32 | 109.5° | 109.5° |
| H31 | C3 | H33 | 109.4° | 109.5° |
| H32 | C3 | H33 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C2 | 119.6° | 120.0° |
| O | C | C1 | C3 | 118.9° | 120.0° |
| O | C | C2 | C3 | 119.7° | 120.0° |
| O | C | C1 | H11 | 180.0° | 60.0° |
| O | C | C1 | H12 | 60.0° | 180.0° |
| O | C | C1 | H13 | 60.0° | 60.0° |
| O | C | C2 | H21 | 180.0° | 60.0° |
| O | C | C2 | H22 | 60.0° | 180.0° |
| O | C | C2 | H23 | 60.0° | 60.0° |
| O | C | C3 | H31 | 180.0° | 60.0° |
| O | C | C3 | H32 | 60.0° | 180.0° |
| O | C | C3 | H33 | 60.0° | 60.0° |
| HO | O | C | C1 | 180.0° | 60.0° |
| HO | O | C | C2 | 61.7° | 180.0° |
| HO | O | C | C3 | 59.8° | 60.0° |
| C1 | C | C2 | C3 | 121.0° | 119.9° |
| C | C1 | H11 | H12 | 120.0° | 120.0° |
| C | C1 | H11 | H13 | 120.0° | 120.0° |
| C | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C | C2 | H21 | 60.7° | 180.0° |
| C1 | C | C2 | H22 | 179.3° | 60.0° |
| C1 | C | C2 | H23 | 59.4° | 60.1° |
| C1 | C | C3 | H31 | 60.3° | 60.0° |
| C1 | C | C3 | H32 | 59.7° | 60.0° |
| C1 | C | C3 | H33 | 179.7° | 180.0° |
| C2 | C | C1 | H11 | 60.3° | 60.0° |
| C2 | C | C1 | H12 | 59.6° | 60.0° |
| C2 | C | C1 | H13 | 179.6° | 180.0° |
| C | C2 | H21 | H22 | 120.0° | 120.0° |
| C | C2 | H21 | H23 | 120.0° | 119.9° |
| C | C2 | H22 | H23 | 120.0° | 120.0° |
| C2 | C | C3 | H31 | 59.2° | 180.0° |
| C2 | C | C3 | H32 | 179.2° | 60.0° |
| C2 | C | C3 | H33 | 60.8° | 60.0° |
| C3 | C | C1 | H11 | 61.2° | 180.0° |
| C3 | C | C1 | H12 | 178.9° | 60.0° |
| C3 | C | C1 | H13 | 58.9° | 60.0° |
| C3 | C | C2 | H21 | 60.3° | 60.1° |
| C3 | C | C2 | H22 | 59.7° | 60.0° |
| C3 | C | C2 | H23 | 179.7° | 180.0° |
| C | C3 | H31 | H32 | 120.0° | 120.0° |
| C | C3 | H31 | H33 | 120.0° | 120.0° |
| C | C3 | H32 | H33 | 120.0° | 120.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H21 | C2 | H22 | H23 | 120.0° | 120.0° |
| H31 | C3 | H32 | H33 | 120.0° | 120.0° |
