T0U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C11 | sing | 1.36Å | 1.36Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.36Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C11 | C12 | 121.0° | 120.0° |
| O1 | C11 | C10 | 119.7° | 120.1° |
| C11 | O1 | H5 | 109.5° | 114.0° |
| C12 | C11 | C10 | 119.3° | 119.9° |
| C11 | C12 | C13 | 119.8° | 119.9° |
| C11 | C12 | H10 | 120.1° | 120.1° |
| C11 | C10 | C9 | 120.0° | 119.9° |
| C11 | C10 | H9 | 120.0° | 120.0° |
| C12 | C13 | C8 | 121.8° | 120.0° |
| C13 | C12 | H10 | 120.1° | 120.0° |
| C12 | C13 | H11 | 119.1° | 120.0° |
| C10 | C9 | C8 | 121.9° | 120.1° |
| C10 | C9 | H8 | 119.0° | 119.9° |
| C9 | C10 | H9 | 120.0° | 120.1° |
| C13 | C8 | C9 | 117.3° | 120.1° |
| C13 | C8 | C7 | 121.7° | 120.0° |
| C8 | C13 | H11 | 119.1° | 120.0° |
| C9 | C8 | C7 | 121.0° | 119.9° |
| C8 | C9 | H8 | 119.1° | 120.0° |
| C8 | C7 | C6 | 115.0° | 109.5° |
| C8 | C7 | H6 | 108.1° | 109.5° |
| C8 | C7 | H7 | 108.1° | 109.5° |
| C7 | C6 | C5 | 121.6° | 119.9° |
| C7 | C6 | C1 | 121.1° | 119.9° |
| C6 | C7 | H6 | 108.1° | 109.5° |
| C6 | C7 | H7 | 108.1° | 109.5° |
| C6 | C5 | C4 | 121.6° | 120.1° |
| C5 | C6 | C1 | 117.3° | 120.1° |
| C6 | C5 | H4 | 119.2° | 120.0° |
| C5 | C4 | C3 | 120.0° | 119.9° |
| C5 | C4 | H3 | 120.0° | 120.0° |
| C4 | C5 | H4 | 119.2° | 120.0° |
| C6 | C1 | C2 | 121.7° | 120.1° |
| C6 | C1 | H1 | 119.1° | 120.0° |
| C4 | C3 | C2 | 119.4° | 119.9° |
| C4 | C3 | O2 | 120.4° | 120.0° |
| C3 | C4 | H3 | 120.0° | 120.1° |
| C1 | C2 | C3 | 119.9° | 119.9° |
| C2 | C1 | H1 | 119.2° | 119.9° |
| C1 | C2 | H2 | 120.0° | 120.1° |
| C2 | C3 | O2 | 120.1° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C3 | O2 | H12 | 109.5° | 114.0° |
| H6 | C7 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C11 | C12 | C10 | 179.2° | 180.0° |
| O1 | C11 | C12 | C13 | 179.2° | 179.7° |
| O1 | C11 | C10 | C9 | 179.6° | 180.0° |
| O1 | C11 | C10 | H9 | 0.4° | 0.0° |
| O1 | C11 | C12 | H10 | 0.8° | 0.0° |
| C11 | C12 | C13 | H10 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 1.2° | 0.0° |
| C11 | C12 | C13 | C8 | 0.2° | 0.5° |
| C12 | C11 | O1 | H5 | 180.0° | 90.0° |
| C12 | C11 | C10 | H9 | 178.8° | 180.0° |
| C11 | C12 | C13 | H11 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 1.6° | 0.3° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.7° | 0.0° |
| C10 | C11 | O1 | H5 | 0.8° | 89.9° |
| C11 | C10 | C9 | H8 | 179.3° | 180.0° |
| C10 | C11 | C12 | H10 | 178.4° | 180.0° |
| C12 | C13 | C8 | H11 | 180.0° | 179.5° |
| C12 | C13 | C8 | C9 | 1.6° | 0.5° |
| C12 | C13 | C8 | C7 | 179.8° | 179.7° |
| C10 | C9 | C8 | C13 | 2.1° | 0.2° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 179.3° | 180.0° |
| C13 | C8 | C9 | C7 | 178.7° | 179.8° |
| C13 | C8 | C7 | C6 | 147.0° | 90.3° |
| C13 | C8 | C7 | H6 | 26.2° | 149.7° |
| C13 | C8 | C7 | H7 | 92.1° | 29.8° |
| C13 | C8 | C9 | H8 | 177.9° | 179.8° |
| C8 | C13 | C12 | H10 | 179.8° | 179.8° |
| C9 | C8 | C7 | C6 | 31.6° | 90.0° |
| C9 | C8 | C7 | H6 | 152.4° | 30.0° |
| C9 | C8 | C7 | H7 | 89.3° | 150.0° |
| C8 | C9 | C10 | H9 | 179.3° | 180.0° |
| C9 | C8 | C13 | H11 | 178.4° | 180.0° |
| C8 | C7 | C6 | H6 | 120.8° | 120.0° |
| C8 | C7 | C6 | H7 | 120.8° | 120.0° |
| C8 | C7 | C6 | C5 | 22.9° | 90.0° |
| C8 | C7 | C6 | C1 | 157.6° | 90.6° |
| C8 | C7 | H6 | H7 | 117.5° | 120.0° |
| C7 | C8 | C9 | H8 | 0.7° | 0.0° |
| C7 | C8 | C13 | H11 | 0.3° | 0.2° |
| C7 | C6 | C5 | C1 | 179.5° | 179.4° |
| C7 | C6 | C5 | C4 | 179.4° | 180.0° |
| C7 | C6 | C1 | C2 | 179.4° | 180.0° |
| C7 | C6 | C1 | H1 | 0.6° | 0.3° |
| C7 | C6 | C5 | H4 | 0.6° | 0.6° |
| C6 | C7 | H6 | H7 | 117.5° | 120.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.4° |
| C6 | C5 | C4 | C3 | 1.0° | 0.3° |
| C5 | C6 | C1 | C2 | 0.1° | 0.5° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C6 | C5 | C4 | H3 | 179.0° | 179.8° |
| C5 | C6 | C7 | H6 | 97.9° | 150.0° |
| C5 | C6 | C7 | H7 | 143.7° | 30.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.6° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 2.2° | 0.0° |
| C5 | C4 | C3 | O2 | 179.1° | 180.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 1.1° | 0.2° |
| C6 | C1 | C2 | H2 | 178.9° | 179.7° |
| C1 | C6 | C5 | H4 | 179.9° | 180.0° |
| C1 | C6 | C7 | H6 | 81.5° | 29.5° |
| C1 | C6 | C7 | H7 | 36.8° | 149.4° |
| C4 | C3 | C2 | C1 | 2.2° | 0.0° |
| C4 | C3 | C2 | O2 | 176.9° | 179.9° |
| C4 | C3 | C2 | H2 | 177.8° | 180.0° |
| C3 | C4 | C5 | H4 | 179.0° | 179.7° |
| C4 | C3 | O2 | H12 | 180.0° | 90.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | O2 | 179.1° | 180.0° |
| C3 | C2 | C1 | H1 | 178.9° | 180.0° |
| C2 | C3 | C4 | H3 | 177.8° | 179.9° |
| C2 | C3 | O2 | H12 | 3.1° | 90.0° |
| O2 | C3 | C2 | H2 | 0.9° | 0.1° |
| O2 | C3 | C4 | H3 | 0.9° | 0.0° |
| H1 | C1 | C2 | H2 | 1.0° | 0.0° |
| H3 | C4 | C5 | H4 | 1.0° | 0.3° |
| H8 | C9 | C10 | H9 | 0.7° | 0.0° |
| H10 | C12 | C13 | H11 | 0.2° | 0.2° |
