T1I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.48Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.37Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O2 | sing | 1.36Å | 1.36Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O2 | H3 | sing | 0.97Å | 0.95Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 122.1° | 120.1° |
| C5 | C4 | C3 | 118.4° | 120.0° |
| C4 | C5 | H4 | 118.9° | 119.9° |
| C5 | C4 | H7 | 120.8° | 120.0° |
| C5 | C6 | C1 | 119.1° | 120.2° |
| C6 | C5 | H4 | 118.9° | 119.9° |
| C5 | C6 | H8 | 120.5° | 119.9° |
| C4 | C3 | C7 | 120.2° | 120.1° |
| C4 | C3 | C2 | 119.5° | 119.8° |
| C3 | C4 | H7 | 120.8° | 120.0° |
| C6 | C1 | C2 | 119.3° | 120.0° |
| C6 | C1 | O1 | 121.8° | 120.0° |
| C1 | C6 | H8 | 120.4° | 119.9° |
| C7 | C3 | C2 | 120.2° | 120.1° |
| C3 | C7 | C12 | 120.1° | 120.1° |
| C3 | C7 | C8 | 121.3° | 120.1° |
| C3 | C2 | C1 | 121.3° | 119.8° |
| C3 | C2 | H2 | 119.3° | 120.1° |
| C7 | C12 | C11 | 120.3° | 120.0° |
| C12 | C7 | C8 | 118.5° | 119.8° |
| C7 | C12 | H9 | 119.8° | 120.0° |
| C12 | C11 | C10 | 121.2° | 120.1° |
| C12 | C11 | H6 | 119.4° | 119.9° |
| C11 | C12 | H9 | 119.8° | 120.0° |
| C7 | C8 | C9 | 120.7° | 119.8° |
| C7 | C8 | H5 | 119.6° | 120.1° |
| C2 | C1 | O1 | 118.9° | 120.0° |
| C1 | C2 | H2 | 119.4° | 120.1° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C11 | C10 | C9 | 118.5° | 120.2° |
| C10 | C11 | H6 | 119.4° | 119.9° |
| C11 | C10 | H10 | 120.8° | 119.9° |
| C8 | C9 | C10 | 120.6° | 120.0° |
| C8 | C9 | O2 | 118.1° | 120.0° |
| C9 | C8 | H5 | 119.6° | 120.1° |
| C10 | C9 | O2 | 121.2° | 120.0° |
| C9 | C10 | H10 | 120.7° | 119.9° |
| C9 | O2 | H3 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H4 | 180.0° | 179.7° |
| C5 | C4 | C3 | H7 | 180.0° | 179.7° |
| C4 | C5 | C6 | C1 | 6.8° | 0.3° |
| C5 | C4 | C3 | C7 | 173.1° | 179.9° |
| C5 | C4 | C3 | C2 | 2.4° | 0.0° |
| C4 | C5 | C6 | H8 | 173.2° | 180.0° |
| C6 | C5 | C4 | C3 | 5.7° | 0.3° |
| C5 | C6 | C1 | H8 | 180.0° | 179.7° |
| C5 | C6 | C1 | C2 | 4.5° | 0.0° |
| C5 | C6 | C1 | O1 | 175.2° | 180.0° |
| C6 | C5 | C4 | H7 | 174.3° | 180.0° |
| C4 | C3 | C7 | C2 | 175.4° | 179.9° |
| C4 | C3 | C7 | C12 | 43.6° | 180.0° |
| C4 | C3 | C7 | C8 | 140.3° | 0.1° |
| C4 | C3 | C2 | C1 | 0.4° | 0.3° |
| C4 | C3 | C2 | H2 | 179.6° | 179.9° |
| C3 | C4 | C5 | H4 | 174.3° | 179.9° |
| C6 | C1 | C2 | C3 | 1.5° | 0.3° |
| C6 | C1 | C2 | O1 | 179.7° | 180.0° |
| C6 | C1 | O1 | H1 | 180.0° | 90.1° |
| C6 | C1 | C2 | H2 | 178.5° | 179.9° |
| C1 | C6 | C5 | H4 | 173.2° | 179.9° |
| C3 | C7 | C12 | C8 | 176.3° | 179.9° |
| C3 | C7 | C12 | C11 | 175.3° | 180.0° |
| C7 | C3 | C2 | C1 | 175.0° | 179.8° |
| C3 | C7 | C8 | C9 | 176.6° | 180.0° |
| C7 | C3 | C2 | H2 | 5.0° | 0.1° |
| C3 | C7 | C8 | H5 | 3.3° | 0.0° |
| C7 | C3 | C4 | H7 | 6.9° | 0.2° |
| C3 | C7 | C12 | H9 | 4.8° | 0.1° |
| C2 | C3 | C7 | C12 | 131.9° | 0.1° |
| C2 | C3 | C7 | C8 | 44.3° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.7° |
| C3 | C2 | C1 | O1 | 178.2° | 179.8° |
| C2 | C3 | C4 | H7 | 177.6° | 179.7° |
| C7 | C12 | C11 | H9 | 180.0° | 179.9° |
| C7 | C12 | C11 | C10 | 0.1° | 0.2° |
| C12 | C7 | C8 | C9 | 0.4° | 0.0° |
| C12 | C7 | C8 | H5 | 179.6° | 179.9° |
| C7 | C12 | C11 | H6 | 179.9° | 179.7° |
| C11 | C12 | C7 | C8 | 1.0° | 0.1° |
| C12 | C11 | C10 | H6 | 180.0° | 179.5° |
| C12 | C11 | C10 | C9 | 2.7° | 0.5° |
| C12 | C11 | C10 | H10 | 177.3° | 179.9° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 3.0° | 0.3° |
| C7 | C8 | C9 | O2 | 179.2° | 180.0° |
| C8 | C7 | C12 | H9 | 179.0° | 180.0° |
| C2 | C1 | O1 | H1 | 0.3° | 90.0° |
| C2 | C1 | C6 | H8 | 175.4° | 179.7° |
| O1 | C1 | C2 | H2 | 1.8° | 0.1° |
| O1 | C1 | C6 | H8 | 4.8° | 0.2° |
| C11 | C10 | C9 | C8 | 4.1° | 0.6° |
| C11 | C10 | C9 | H10 | 180.0° | 179.4° |
| C11 | C10 | C9 | O2 | 179.8° | 179.8° |
| C10 | C11 | C12 | H9 | 179.9° | 179.7° |
| C8 | C9 | C10 | O2 | 176.1° | 179.7° |
| C8 | C9 | O2 | H3 | 180.0° | 90.0° |
| C8 | C9 | C10 | H10 | 175.9° | 180.0° |
| C10 | C9 | O2 | H3 | 3.8° | 90.3° |
| C10 | C9 | C8 | H5 | 177.0° | 179.7° |
| C9 | C10 | C11 | H6 | 177.3° | 180.0° |
| O2 | C9 | C8 | H5 | 0.7° | 0.1° |
| O2 | C9 | C10 | H10 | 0.2° | 0.3° |
| H4 | C5 | C4 | H7 | 5.7° | 0.3° |
| H4 | C5 | C6 | H8 | 6.8° | 0.3° |
| H6 | C11 | C12 | H9 | 0.1° | 0.2° |
| H6 | C11 | C10 | H10 | 2.7° | 0.6° |
