TGD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C5 | sing | 1.43Å | 1.42Å | |
| O6 | C6 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | O2 | doub | 1.21Å | 1.23Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| O3 | H6 | sing | 0.97Å | 0.95Å | |
| O4 | H7 | sing | 0.97Å | 0.95Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| O5 | H9 | sing | 0.97Å | 0.95Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| O6 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C5 | C6 | 110.0° | 109.5° |
| O5 | C5 | C4 | 109.6° | 109.5° |
| O5 | C5 | H8 | 110.0° | 109.5° |
| C5 | O5 | H9 | 109.5° | 114.0° |
| O6 | C6 | C5 | 109.7° | 109.5° |
| O6 | C6 | H10 | 109.4° | 109.5° |
| O6 | C6 | H11 | 109.4° | 109.4° |
| C6 | O6 | H12 | 109.5° | 114.0° |
| C6 | C5 | C4 | 110.0° | 109.5° |
| C6 | C5 | H8 | 108.6° | 109.4° |
| C5 | C6 | H10 | 109.4° | 109.5° |
| C5 | C6 | H11 | 109.4° | 109.4° |
| C5 | C4 | O4 | 109.5° | 109.5° |
| C5 | C4 | C3 | 110.6° | 109.5° |
| C5 | C4 | H5 | 108.3° | 109.5° |
| C4 | C5 | H8 | 108.6° | 109.5° |
| O4 | C4 | C3 | 110.3° | 109.4° |
| O4 | C4 | H5 | 109.8° | 109.5° |
| C4 | O4 | H7 | 109.5° | 114.0° |
| C4 | C3 | C2 | 110.2° | 109.5° |
| C4 | C3 | O3 | 109.5° | 109.4° |
| C4 | C3 | H4 | 108.7° | 109.4° |
| C3 | C4 | H5 | 108.3° | 109.4° |
| C2 | C3 | O3 | 109.2° | 109.5° |
| C3 | C2 | C1 | 119.4° | 120.0° |
| C3 | C2 | O2 | 119.3° | 120.0° |
| C2 | C3 | H4 | 108.9° | 109.5° |
| O3 | C3 | H4 | 110.3° | 109.4° |
| C3 | O3 | H6 | 109.5° | 114.0° |
| C1 | C2 | O2 | 120.0° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C5 | C6 | O6 | 77.7° | 64.9° |
| O5 | C5 | C6 | C4 | 120.8° | 120.0° |
| O5 | C5 | C6 | H8 | 120.5° | 120.0° |
| O5 | C5 | C4 | H8 | 120.2° | 120.0° |
| O5 | C5 | C4 | O4 | 44.4° | 65.0° |
| O5 | C5 | C4 | C3 | 166.2° | 55.0° |
| O5 | C5 | C4 | H5 | 75.3° | 175.0° |
| O5 | C5 | C6 | H10 | 42.3° | 175.0° |
| O5 | C5 | C6 | H11 | 162.3° | 55.0° |
| O6 | C6 | C5 | H10 | 120.0° | 120.1° |
| O6 | C6 | C5 | H11 | 120.0° | 119.9° |
| O6 | C6 | C5 | C4 | 161.5° | 175.0° |
| O6 | C6 | C5 | H8 | 42.7° | 55.0° |
| O6 | C6 | H10 | H11 | 119.9° | 120.0° |
| C6 | C5 | C4 | H8 | 118.8° | 119.9° |
| C6 | C5 | C4 | O4 | 165.4° | 55.1° |
| C6 | C5 | C4 | C3 | 72.8° | 175.1° |
| C6 | C5 | C4 | H5 | 45.8° | 65.0° |
| C6 | C5 | O5 | H9 | 180.0° | 60.0° |
| C5 | C6 | H10 | H11 | 119.9° | 120.0° |
| C5 | C6 | O6 | H12 | 180.0° | 179.9° |
| C5 | C4 | O4 | C3 | 121.9° | 120.0° |
| C5 | C4 | O4 | H5 | 118.8° | 120.1° |
| C5 | C4 | C3 | H5 | 118.6° | 120.0° |
| C5 | C4 | C3 | C2 | 164.7° | 180.0° |
| C5 | C4 | C3 | O3 | 75.1° | 60.0° |
| C5 | C4 | C3 | H4 | 45.5° | 59.9° |
| C5 | C4 | O4 | H7 | 180.0° | 59.9° |
| C4 | C5 | O5 | H9 | 58.9° | 60.0° |
| C4 | C5 | C6 | H10 | 78.5° | 54.9° |
| C4 | C5 | C6 | H11 | 41.5° | 65.1° |
| O4 | C4 | C3 | H5 | 120.2° | 119.9° |
| O4 | C4 | C3 | C2 | 43.5° | 60.0° |
| O4 | C4 | C3 | O3 | 163.6° | 180.0° |
| O4 | C4 | C3 | H4 | 75.8° | 60.1° |
| O4 | C4 | C5 | H8 | 75.8° | 175.0° |
| C4 | C3 | C2 | O3 | 120.3° | 120.0° |
| C4 | C3 | C2 | H4 | 119.2° | 120.0° |
| C4 | C3 | O3 | H4 | 119.6° | 119.9° |
| C4 | C3 | C2 | C1 | 64.7° | 75.0° |
| C4 | C3 | C2 | O2 | 128.2° | 105.0° |
| C4 | C3 | O3 | H6 | 124.4° | 60.1° |
| C3 | C4 | O4 | H7 | 58.1° | 60.1° |
| C3 | C4 | C5 | H8 | 46.0° | 65.0° |
| C2 | C3 | O3 | H4 | 119.6° | 120.1° |
| C3 | C2 | C1 | O2 | 167.0° | 180.0° |
| C3 | C2 | C1 | H1 | 166.9° | 90.0° |
| C3 | C2 | C1 | H2 | 46.9° | 30.0° |
| C3 | C2 | C1 | H3 | 73.0° | 150.1° |
| C2 | C3 | C4 | H5 | 76.7° | 60.0° |
| C2 | C3 | O3 | H6 | 3.6° | 60.0° |
| O3 | C3 | C2 | C1 | 174.9° | 165.0° |
| O3 | C3 | C2 | O2 | 7.9° | 15.0° |
| O3 | C3 | C4 | H5 | 43.4° | 60.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | C3 | H4 | 54.4° | 45.1° |
| O2 | C2 | C1 | H1 | 0.0° | 90.0° |
| O2 | C2 | C1 | H2 | 120.0° | 150.0° |
| O2 | C2 | C1 | H3 | 120.0° | 29.9° |
| O2 | C2 | C3 | H4 | 112.6° | 135.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C4 | H5 | 164.0° | 180.0° |
| H4 | C3 | O3 | H6 | 116.1° | 180.0° |
| H5 | C4 | O4 | H7 | 61.2° | 180.0° |
| H5 | C4 | C5 | H8 | 164.5° | 55.0° |
| H8 | C5 | O5 | H9 | 60.4° | 180.0° |
| H8 | C5 | C6 | H10 | 162.8° | 65.1° |
| H8 | C5 | C6 | H11 | 77.3° | 174.9° |
| H10 | C6 | O6 | H12 | 59.9° | 60.0° |
| H11 | C6 | O6 | H12 | 60.0° | 60.0° |
