TIK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.45Å | 1.45Å | |
| O1 | C2 | sing | 1.35Å | 1.32Å | |
| O2 | C2 | doub | 1.21Å | 1.20Å | |
| C2 | C3 | sing | 1.48Å | 1.50Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.50Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | O3 | doub | 1.21Å | 1.21Å | |
| C9 | O4 | sing | 1.35Å | 1.34Å | |
| C10 | O4 | sing | 1.45Å | 1.45Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 111.8° | 117.0° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.4° | 109.4° |
| O1 | C2 | O2 | 121.8° | 120.0° |
| O1 | C2 | C3 | 112.5° | 120.0° |
| O2 | C2 | C3 | 125.6° | 120.0° |
| C2 | C3 | C4 | 118.5° | 120.2° |
| C2 | C3 | C8 | 122.7° | 120.2° |
| C3 | C4 | C5 | 121.5° | 120.0° |
| C4 | C3 | C8 | 118.8° | 119.6° |
| C3 | C4 | H4 | 119.2° | 120.1° |
| C4 | C5 | C6 | 119.7° | 120.4° |
| C5 | C4 | H4 | 119.3° | 119.9° |
| C4 | C5 | H5 | 120.1° | 119.8° |
| C3 | C8 | C9 | 124.1° | 120.2° |
| C3 | C8 | C7 | 118.9° | 119.6° |
| C5 | C6 | C7 | 119.8° | 120.4° |
| C6 | C5 | H5 | 120.2° | 119.8° |
| C5 | C6 | H6 | 120.1° | 119.8° |
| C9 | C8 | C7 | 117.1° | 120.2° |
| C8 | C9 | O3 | 123.8° | 120.0° |
| C8 | C9 | O4 | 112.6° | 120.0° |
| C8 | C7 | C6 | 121.3° | 120.0° |
| C8 | C7 | H7 | 119.3° | 120.0° |
| C7 | C6 | H6 | 120.1° | 119.8° |
| C6 | C7 | H7 | 119.3° | 120.0° |
| O3 | C9 | O4 | 123.6° | 120.0° |
| C9 | O4 | C10 | 117.0° | 117.0° |
| O4 | C10 | H10 | 109.5° | 109.4° |
| O4 | C10 | H8 | 109.5° | 109.5° |
| O4 | C10 | H9 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H10 | C10 | H8 | 109.5° | 109.4° |
| H10 | C10 | H9 | 109.4° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | O2 | 103.1° | 0.1° |
| C1 | O1 | C2 | C3 | 79.1° | 180.0° |
| O1 | C1 | H3 | H1 | 120.0° | 120.1° |
| O1 | C1 | H3 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H2 | 120.0° | 119.9° |
| O1 | C2 | O2 | C3 | 177.5° | 179.9° |
| O1 | C2 | C3 | C4 | 131.8° | 55.1° |
| O1 | C2 | C3 | C8 | 50.7° | 124.7° |
| C2 | O1 | C1 | H3 | 180.0° | 59.9° |
| C2 | O1 | C1 | H1 | 60.0° | 180.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.1° |
| O2 | C2 | C3 | C4 | 50.5° | 125.0° |
| O2 | C2 | C3 | C8 | 127.0° | 55.3° |
| C2 | C3 | C4 | C8 | 177.6° | 179.8° |
| C2 | C3 | C4 | C5 | 177.7° | 179.7° |
| C2 | C3 | C8 | C9 | 3.3° | 0.2° |
| C2 | C3 | C8 | C7 | 178.5° | 179.7° |
| C2 | C3 | C4 | H4 | 2.3° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.5° | 0.0° |
| C4 | C3 | C8 | C9 | 179.2° | 180.0° |
| C4 | C3 | C8 | C7 | 1.0° | 0.1° |
| C3 | C4 | C5 | H5 | 178.5° | 180.0° |
| C5 | C4 | C3 | C8 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.1° | 0.0° |
| C4 | C5 | C6 | H6 | 177.9° | 180.0° |
| C3 | C8 | C9 | C7 | 178.2° | 180.0° |
| C3 | C8 | C7 | C6 | 0.4° | 0.1° |
| C3 | C8 | C9 | O3 | 132.1° | 6.1° |
| C3 | C8 | C9 | O4 | 46.0° | 173.9° |
| C8 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C8 | C7 | H7 | 179.6° | 179.9° |
| C5 | C6 | C7 | C8 | 1.1° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 178.5° | 180.0° |
| C5 | C6 | C7 | H7 | 178.9° | 180.0° |
| C9 | C8 | C7 | C6 | 178.7° | 180.0° |
| C8 | C9 | O3 | O4 | 177.9° | 180.0° |
| C8 | C9 | O4 | C10 | 162.0° | 180.0° |
| C9 | C8 | C7 | H7 | 1.3° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | O3 | 46.1° | 173.8° |
| C7 | C8 | C9 | O4 | 135.8° | 6.2° |
| C8 | C7 | C6 | H6 | 178.9° | 179.9° |
| C7 | C6 | C5 | H5 | 177.9° | 180.0° |
| O3 | C9 | O4 | C10 | 16.0° | 0.0° |
| C9 | O4 | C10 | H10 | 180.0° | 60.0° |
| C9 | O4 | C10 | H8 | 60.0° | 59.9° |
| C9 | O4 | C10 | H9 | 60.0° | 180.0° |
| O4 | C10 | H10 | H8 | 120.0° | 120.0° |
| O4 | C10 | H10 | H9 | 120.0° | 119.9° |
| O4 | C10 | H8 | H9 | 120.0° | 120.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 1.5° | 0.0° |
| H5 | C5 | C6 | H6 | 2.1° | 0.0° |
| H6 | C6 | C7 | H7 | 1.1° | 0.1° |
| H10 | C10 | H8 | H9 | 119.9° | 120.0° |
