TBF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O1 | doub | 1.21Å | 1.33Å | |
| C | O | sing | 1.34Å | 1.32Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| O | C' | sing | 1.45Å | 1.46Å | |
| C' | C1 | sing | 1.53Å | 1.53Å | |
| C' | C2 | sing | 1.53Å | 1.49Å | |
| C' | C3 | sing | 1.53Å | 1.50Å | |
| 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) |
| O1 | C | O | 115.7° | 120.0° |
| O1 | C | H | 122.2° | 120.0° |
| O | C | H | 122.1° | 120.0° |
| C | O | C' | 124.6° | 117.0° |
| O | C' | C1 | 114.7° | 109.5° |
| O | C' | C2 | 104.6° | 109.5° |
| O | C' | C3 | 104.0° | 109.5° |
| C1 | C' | C2 | 110.0° | 109.5° |
| C1 | C' | C3 | 111.2° | 109.4° |
| C' | C1 | H11 | 109.5° | 109.4° |
| C' | C1 | H12 | 109.4° | 109.5° |
| C' | C1 | H13 | 109.5° | 109.5° |
| C2 | C' | C3 | 112.3° | 109.5° |
| C' | C2 | H21 | 109.5° | 109.5° |
| C' | C2 | H22 | 109.5° | 109.5° |
| C' | C2 | H23 | 109.5° | 109.4° |
| C' | C3 | H31 | 109.5° | 109.5° |
| C' | C3 | H32 | 109.5° | 109.5° |
| C' | C3 | H33 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 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 | 109.4° | 109.5° |
| H31 | C3 | H33 | 109.5° | 109.5° |
| H32 | C3 | H33 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C | O | H | 180.0° | 179.7° |
| O1 | C | O | C' | 32.0° | 180.0° |
| C | O | C' | C1 | 46.9° | 60.0° |
| C | O | C' | C2 | 73.6° | 180.0° |
| C | O | C' | C3 | 168.5° | 60.0° |
| H | C | O | C' | 148.0° | 0.3° |
| O | C' | C1 | C2 | 117.5° | 120.0° |
| O | C' | C1 | C3 | 117.6° | 120.0° |
| O | C' | C2 | C3 | 112.1° | 120.0° |
| O | C' | C1 | H11 | 0.4° | 60.0° |
| O | C' | C1 | H12 | 119.6° | 180.0° |
| O | C' | C1 | H13 | 120.4° | 60.0° |
| O | C' | C2 | H21 | 173.5° | 60.0° |
| O | C' | C2 | H22 | 66.5° | 180.0° |
| O | C' | C2 | H23 | 53.5° | 60.0° |
| O | C' | C3 | H31 | 159.0° | 60.0° |
| O | C' | C3 | H32 | 39.0° | 180.0° |
| O | C' | C3 | H33 | 81.0° | 60.0° |
| C1 | C' | C2 | C3 | 124.3° | 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 | 62.9° | 179.9° |
| C1 | C' | C2 | H22 | 57.1° | 60.0° |
| C1 | C' | C2 | H23 | 177.1° | 60.0° |
| C1 | C' | C3 | H31 | 77.1° | 60.0° |
| C1 | C' | C3 | H32 | 162.9° | 60.0° |
| C1 | C' | C3 | H33 | 42.9° | 180.0° |
| C2 | C' | C1 | H11 | 117.9° | 60.0° |
| C2 | C' | C1 | H12 | 2.1° | 60.0° |
| C2 | C' | C1 | H13 | 122.1° | 180.0° |
| C' | C2 | H21 | H22 | 120.0° | 120.0° |
| C' | C2 | H21 | H23 | 120.0° | 120.0° |
| C' | C2 | H22 | H23 | 120.0° | 120.0° |
| C2 | C' | C3 | H31 | 46.6° | 180.0° |
| C2 | C' | C3 | H32 | 73.4° | 60.0° |
| C2 | C' | C3 | H33 | 166.6° | 60.0° |
| C3 | C' | C1 | H11 | 117.1° | 180.0° |
| C3 | C' | C1 | H12 | 122.9° | 60.0° |
| C3 | C' | C1 | H13 | 2.8° | 60.0° |
| C3 | C' | C2 | H21 | 61.4° | 60.0° |
| C3 | C' | C2 | H22 | 178.6° | 60.0° |
| C3 | C' | C2 | H23 | 58.6° | 179.9° |
| 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° | 120.1° |
| H31 | C3 | H32 | H33 | 120.0° | 120.0° |
