TFU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.42Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| O5 | C1 | sing | 1.43Å | 1.42Å | |
| C7 | SE1 | sing | 1.96Å | 1.95Å | |
| C1 | SE1 | sing | 1.96Å | 1.95Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | O5 | 109.3° | 109.5° |
| C6 | C5 | C4 | 112.9° | 109.5° |
| C6 | C5 | H5 | 108.0° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| C5 | C6 | H63 | 109.4° | 109.5° |
| O5 | C5 | C4 | 109.3° | 109.4° |
| C5 | O5 | C1 | 111.5° | 114.1° |
| O5 | C5 | H5 | 109.3° | 109.5° |
| C5 | C4 | O4 | 110.5° | 109.5° |
| C5 | C4 | C3 | 110.3° | 109.2° |
| C5 | C4 | H4 | 108.5° | 109.6° |
| C4 | C5 | H5 | 107.9° | 109.5° |
| O5 | C1 | SE1 | 108.9° | 109.5° |
| O5 | C1 | C2 | 110.1° | 109.4° |
| O5 | C1 | H1 | 111.6° | 109.5° |
| C7 | SE1 | C1 | 95.0° | 101.0° |
| SE1 | C7 | H72 | 109.5° | 109.4° |
| SE1 | C7 | H7 | 109.4° | 109.5° |
| SE1 | C7 | H71 | 109.5° | 109.5° |
| SE1 | C1 | C2 | 110.5° | 109.5° |
| SE1 | C1 | H1 | 105.6° | 109.5° |
| C1 | C2 | C3 | 110.3° | 109.1° |
| C1 | C2 | O2 | 110.5° | 109.5° |
| C2 | C1 | H1 | 110.1° | 109.5° |
| C1 | C2 | H2 | 108.5° | 109.6° |
| O4 | C4 | C3 | 109.1° | 109.5° |
| O4 | C4 | H4 | 109.8° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | C2 | 111.0° | 109.0° |
| C4 | C3 | O3 | 109.7° | 109.5° |
| C4 | C3 | H3 | 108.6° | 109.6° |
| C3 | C4 | H4 | 108.6° | 109.5° |
| C2 | C3 | O3 | 109.2° | 109.5° |
| C3 | C2 | O2 | 109.3° | 109.5° |
| C3 | C2 | H2 | 108.5° | 109.6° |
| C2 | C3 | H3 | 108.6° | 109.5° |
| O3 | C3 | H3 | 109.8° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 113.9° |
| O2 | C2 | H2 | 109.7° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.4° | 109.4° |
| H61 | C6 | H63 | 109.5° | 109.5° |
| H62 | C6 | H63 | 109.5° | 109.5° |
| H72 | C7 | H7 | 109.5° | 109.5° |
| H72 | C7 | H71 | 109.4° | 109.5° |
| H7 | C7 | H71 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | O5 | C4 | 124.0° | 120.0° |
| C6 | C5 | O5 | H5 | 118.0° | 120.0° |
| C6 | C5 | C4 | H5 | 119.3° | 120.0° |
| C6 | C5 | O5 | C1 | 171.3° | 178.8° |
| C6 | C5 | C4 | O4 | 58.3° | 57.7° |
| C6 | C5 | C4 | C3 | 179.0° | 177.6° |
| C6 | C5 | C4 | H4 | 62.2° | 62.4° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H63 | 120.0° | 120.0° |
| C5 | C6 | H62 | H63 | 120.0° | 120.0° |
| O5 | C5 | C4 | H5 | 118.8° | 120.0° |
| C5 | O5 | C1 | SE1 | 174.2° | 178.9° |
| C5 | O5 | C1 | C2 | 64.5° | 61.2° |
| O5 | C5 | C4 | O4 | 63.6° | 62.3° |
| O5 | C5 | C4 | C3 | 57.1° | 57.6° |
| C5 | O5 | C1 | H1 | 58.1° | 58.8° |
| O5 | C5 | C4 | H4 | 175.9° | 177.5° |
| O5 | C5 | C6 | H61 | 180.0° | 60.0° |
| O5 | C5 | C6 | H62 | 60.0° | 180.0° |
| O5 | C5 | C6 | H63 | 60.0° | 60.0° |
| C4 | C5 | O5 | C1 | 64.6° | 61.1° |
| C5 | C4 | O4 | C3 | 121.4° | 119.7° |
| C5 | C4 | O4 | H4 | 119.6° | 120.2° |
| C5 | C4 | C3 | H4 | 118.8° | 120.0° |
| C5 | C4 | C3 | C2 | 50.9° | 57.0° |
| C5 | C4 | C3 | O3 | 171.7° | 176.8° |
| C5 | C4 | C3 | H3 | 68.4° | 62.9° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.4° |
| C4 | C5 | C6 | H61 | 58.1° | 59.9° |
| C4 | C5 | C6 | H62 | 178.1° | 60.0° |
| C4 | C5 | C6 | H63 | 61.9° | 180.0° |
| O5 | C1 | SE1 | C7 | 125.3° | 60.1° |
| O5 | C1 | SE1 | C2 | 121.0° | 119.9° |
| O5 | C1 | SE1 | H1 | 120.0° | 120.1° |
| O5 | C1 | C2 | H1 | 123.5° | 120.0° |
| O5 | C1 | C2 | C3 | 56.1° | 57.6° |
| O5 | C1 | C2 | O2 | 177.1° | 177.5° |
| O5 | C1 | C2 | H2 | 62.6° | 62.3° |
| C1 | O5 | C5 | H5 | 53.3° | 58.8° |
| C7 | SE1 | C1 | C2 | 113.7° | 180.0° |
| C7 | SE1 | C1 | H1 | 5.3° | 60.0° |
| SE1 | C7 | H72 | H7 | 120.0° | 120.0° |
| SE1 | C7 | H72 | H71 | 120.0° | 120.0° |
| SE1 | C7 | H7 | H71 | 120.0° | 120.0° |
| SE1 | C1 | C2 | H1 | 116.3° | 120.1° |
| SE1 | C1 | C2 | C3 | 176.4° | 177.6° |
| SE1 | C1 | C2 | O2 | 62.7° | 62.5° |
| SE1 | C1 | C2 | H2 | 57.7° | 57.6° |
| C1 | SE1 | C7 | H72 | 180.0° | 60.0° |
| C1 | SE1 | C7 | H7 | 60.0° | 60.0° |
| C1 | SE1 | C7 | H71 | 60.0° | 180.0° |
| C1 | C2 | C3 | C4 | 50.3° | 57.0° |
| C1 | C2 | C3 | O2 | 121.6° | 119.9° |
| C1 | C2 | C3 | H2 | 118.7° | 120.0° |
| C1 | C2 | C3 | O3 | 171.4° | 176.9° |
| C1 | C2 | O2 | H2 | 119.6° | 120.2° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C2 | C3 | H3 | 69.0° | 63.0° |
| O4 | C4 | C3 | H4 | 119.7° | 120.1° |
| O4 | C4 | C3 | C2 | 70.6° | 62.9° |
| O4 | C4 | C3 | O3 | 50.2° | 56.9° |
| O4 | C4 | C3 | H3 | 170.1° | 177.2° |
| O4 | C4 | C5 | H5 | 177.6° | 177.7° |
| C4 | C3 | C2 | O3 | 121.1° | 119.9° |
| C4 | C3 | C2 | H3 | 119.3° | 120.0° |
| C4 | C3 | O3 | H3 | 119.2° | 120.3° |
| C4 | C3 | C2 | O2 | 171.9° | 176.9° |
| C4 | C3 | C2 | H2 | 68.4° | 63.0° |
| C4 | C3 | O3 | HO3 | 180.0° | 179.5° |
| C3 | C4 | O4 | HO4 | 58.6° | 180.0° |
| C3 | C4 | C5 | H5 | 61.8° | 62.4° |
| C2 | C3 | O3 | H3 | 118.9° | 120.2° |
| C3 | C2 | O2 | H2 | 118.9° | 120.2° |
| C3 | C2 | C1 | H1 | 67.3° | 62.3° |
| C3 | C2 | O2 | HO2 | 58.5° | 179.7° |
| C2 | C3 | O3 | HO3 | 58.2° | 60.0° |
| C2 | C3 | C4 | H4 | 169.7° | 177.0° |
| O3 | C3 | C2 | O2 | 67.0° | 63.3° |
| O3 | C3 | C2 | H2 | 52.6° | 56.9° |
| O3 | C3 | C4 | H4 | 69.5° | 63.2° |
| O2 | C2 | C1 | H1 | 53.6° | 57.5° |
| O2 | C2 | C3 | H3 | 52.6° | 56.9° |
| H1 | C1 | C2 | H2 | 173.9° | 177.7° |
| H2 | C2 | O2 | HO2 | 60.4° | 60.1° |
| H2 | C2 | C3 | H3 | 172.3° | 177.1° |
| H3 | C3 | O3 | HO3 | 60.7° | 60.2° |
| H3 | C3 | C4 | H4 | 50.4° | 57.1° |
| H4 | C4 | O4 | HO4 | 60.4° | 59.8° |
| H4 | C4 | C5 | H5 | 57.1° | 57.6° |
| H5 | C5 | C6 | H61 | 61.2° | 179.9° |
| H5 | C5 | C6 | H62 | 58.8° | 60.0° |
| H5 | C5 | C6 | H63 | 178.8° | 60.0° |
| H61 | C6 | H62 | H63 | 120.0° | 120.0° |
| H72 | C7 | H7 | H71 | 120.0° | 120.0° |
