TO9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C1 | C3 | sing | 1.53Å | 1.48Å | |
| C2 | O2 | doub | 1.21Å | 1.24Å | |
| C2 | O3 | sing | 1.34Å | 1.25Å | |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C9 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.35Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.46Å | Aromatic |
| C7 | O5 | sing | 1.36Å | 1.34Å | |
| C6 | O4 | sing | 1.36Å | 1.36Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| O5 | H8 | sing | 0.97Å | 0.95Å | |
| O4 | H9 | sing | 0.97Å | 0.95Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 116.4° | 109.5° |
| O1 | C1 | C3 | 103.7° | 109.4° |
| O1 | C1 | H2 | 108.3° | 109.4° |
| C1 | O1 | H3 | 109.5° | 114.0° |
| C2 | C1 | C3 | 112.9° | 109.5° |
| C1 | C2 | O2 | 119.4° | 120.0° |
| C1 | C2 | O3 | 118.2° | 120.0° |
| C2 | C1 | H2 | 107.5° | 109.5° |
| C1 | C3 | C4 | 120.5° | 109.5° |
| C3 | C1 | H2 | 107.6° | 109.5° |
| C1 | C3 | H4 | 106.7° | 109.4° |
| C1 | C3 | H5 | 106.7° | 109.5° |
| O2 | C2 | O3 | 122.5° | 120.1° |
| C2 | O3 | H1 | 109.5° | 116.9° |
| C3 | C4 | C9 | 121.9° | 119.9° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C4 | C3 | H4 | 106.6° | 109.5° |
| C4 | C3 | H5 | 106.6° | 109.5° |
| C4 | C9 | C8 | 126.7° | 120.1° |
| C9 | C4 | C5 | 118.1° | 120.2° |
| C4 | C9 | H6 | 116.6° | 120.0° |
| C9 | C8 | C7 | 115.6° | 119.9° |
| C8 | C9 | H6 | 116.6° | 119.9° |
| C9 | C8 | H7 | 122.2° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C4 | C5 | H10 | 119.9° | 120.0° |
| C8 | C7 | C6 | 119.6° | 119.9° |
| C8 | C7 | O5 | 121.7° | 120.0° |
| C7 | C8 | H7 | 122.2° | 120.1° |
| C5 | C6 | C7 | 119.8° | 119.9° |
| C5 | C6 | O4 | 121.2° | 120.1° |
| C6 | C5 | H10 | 120.0° | 120.0° |
| C6 | C7 | O5 | 118.7° | 120.1° |
| C7 | C6 | O4 | 119.0° | 120.1° |
| C7 | O5 | H8 | 109.5° | 114.0° |
| C6 | O4 | H9 | 109.5° | 113.9° |
| H4 | C3 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C3 | 119.9° | 120.0° |
| O1 | C1 | C2 | H2 | 121.6° | 120.0° |
| O1 | C1 | C3 | H2 | 114.6° | 119.9° |
| O1 | C1 | C2 | O2 | 23.5° | 5.0° |
| O1 | C1 | C2 | O3 | 156.5° | 175.0° |
| O1 | C1 | C3 | C4 | 155.8° | 65.0° |
| O1 | C1 | C3 | H4 | 82.7° | 175.0° |
| O1 | C1 | C3 | H5 | 34.3° | 55.0° |
| C2 | C1 | C3 | H2 | 118.5° | 120.0° |
| C1 | C2 | O2 | O3 | 180.0° | 180.0° |
| C2 | C1 | C3 | C4 | 77.3° | 175.0° |
| C1 | C2 | O3 | H1 | 180.0° | 180.0° |
| C2 | C1 | O1 | H3 | 10.5° | 60.0° |
| C2 | C1 | C3 | H4 | 44.2° | 55.0° |
| C2 | C1 | C3 | H5 | 161.2° | 65.0° |
| C3 | C1 | C2 | O2 | 96.4° | 115.0° |
| C3 | C1 | C2 | O3 | 83.6° | 65.0° |
| C1 | C3 | C4 | H4 | 121.5° | 119.9° |
| C1 | C3 | C4 | H5 | 121.5° | 120.0° |
| C1 | C3 | C4 | C9 | 83.9° | 89.8° |
| C1 | C3 | C4 | C5 | 99.5° | 90.0° |
| C3 | C1 | O1 | H3 | 114.2° | 60.0° |
| C1 | C3 | H4 | H5 | 115.1° | 120.0° |
| O2 | C2 | O3 | H1 | 0.0° | 0.0° |
| O2 | C2 | C1 | H2 | 145.0° | 125.0° |
| O3 | C2 | C1 | H2 | 35.0° | 55.0° |
| C3 | C4 | C9 | C5 | 176.7° | 179.8° |
| C3 | C4 | C9 | C8 | 175.7° | 180.0° |
| C3 | C4 | C5 | C6 | 176.8° | 179.7° |
| C4 | C3 | C1 | H2 | 41.2° | 54.9° |
| C4 | C3 | H4 | H5 | 115.0° | 120.0° |
| C3 | C4 | C9 | H6 | 4.3° | 0.1° |
| C3 | C4 | C5 | H10 | 3.2° | 0.0° |
| C4 | C9 | C8 | H6 | 180.0° | 180.0° |
| C4 | C9 | C8 | C7 | 1.2° | 0.0° |
| C9 | C4 | C5 | C6 | 0.0° | 0.5° |
| C9 | C4 | C3 | H4 | 154.6° | 150.3° |
| C9 | C4 | C3 | H5 | 37.6° | 30.2° |
| C4 | C9 | C8 | H7 | 178.8° | 180.0° |
| C9 | C4 | C5 | H10 | 179.9° | 179.8° |
| C8 | C9 | C4 | C5 | 1.0° | 0.3° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.5° | 0.1° |
| C9 | C8 | C7 | O5 | 179.7° | 180.0° |
| C4 | C5 | C6 | H10 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 0.7° | 0.4° |
| C4 | C5 | C6 | O4 | 180.0° | 179.7° |
| C5 | C4 | C3 | H4 | 22.0° | 29.9° |
| C5 | C4 | C3 | H5 | 139.0° | 150.0° |
| C5 | C4 | C9 | H6 | 179.0° | 179.7° |
| C8 | C7 | C6 | C5 | 0.4° | 0.2° |
| C8 | C7 | C6 | O5 | 179.8° | 179.9° |
| C8 | C7 | C6 | O4 | 179.7° | 180.0° |
| C7 | C8 | C9 | H6 | 178.8° | 180.0° |
| C8 | C7 | O5 | H8 | 180.0° | 90.0° |
| C5 | C6 | C7 | O4 | 179.3° | 179.8° |
| C5 | C6 | C7 | O5 | 179.4° | 179.8° |
| C5 | C6 | O4 | H9 | 180.0° | 89.8° |
| C6 | C7 | C8 | H7 | 179.5° | 180.0° |
| C6 | C7 | O5 | H8 | 0.2° | 89.9° |
| C7 | C6 | O4 | H9 | 0.7° | 90.0° |
| C7 | C6 | C5 | H10 | 179.3° | 179.8° |
| O5 | C7 | C6 | O4 | 0.1° | 0.1° |
| O5 | C7 | C8 | H7 | 0.3° | 0.0° |
| O4 | C6 | C5 | H10 | 0.0° | 0.0° |
| H2 | C1 | O1 | H3 | 131.6° | 180.0° |
| H2 | C1 | C3 | H4 | 162.7° | 65.0° |
| H2 | C1 | C3 | H5 | 80.3° | 175.0° |
| H6 | C9 | C8 | H7 | 1.2° | 0.0° |
