TB2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | C12 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.0° | 119.9° |
| O1 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | 109.7° | 109.5° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | H2 | 109.4° | 109.5° |
| C1 | C2 | H2A | 109.4° | 109.5° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C2 | C3 | C8 | 119.7° | 120.0° |
| C3 | C2 | H2 | 109.4° | 109.4° |
| C3 | C2 | H2A | 109.4° | 109.4° |
| C4 | C3 | C8 | 119.6° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C3 | C8 | C7 | 120.4° | 120.0° |
| C3 | C8 | H8 | 119.8° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | C7 | 119.8° | 120.0° |
| C5 | C6 | C9 | 120.3° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.1° |
| C7 | C6 | C9 | 119.9° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C6 | C9 | C10 | 108.9° | 109.5° |
| C6 | C9 | C11 | 109.2° | 109.5° |
| C6 | C9 | C12 | 108.8° | 109.5° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | H8 | 119.8° | 120.0° |
| C10 | C9 | C11 | 110.1° | 109.5° |
| C10 | C9 | C12 | 110.3° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H10A | 109.5° | 109.4° |
| C9 | C10 | H10B | 109.4° | 109.5° |
| C11 | C9 | C12 | 109.5° | 109.4° |
| C9 | C11 | H11 | 109.5° | 109.5° |
| C9 | C11 | H11A | 109.5° | 109.5° |
| C9 | C11 | H11B | 109.5° | 109.5° |
| C9 | C12 | H12 | 109.5° | 109.4° |
| C9 | C12 | H12A | 109.4° | 109.5° |
| C9 | C12 | H12B | 109.5° | 109.4° |
| H2 | C2 | H2A | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| H11 | C11 | H11B | 109.5° | 109.4° |
| H11A | C11 | H11B | 109.4° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.4° |
| H12A | C12 | H12B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H1 | 180.0° | 179.7° |
| O1 | C1 | C2 | C3 | 37.6° | 125.0° |
| O1 | C1 | C2 | H2 | 82.4° | 115.0° |
| O1 | C1 | C2 | H2A | 157.6° | 5.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 120.1° |
| C1 | C2 | C3 | C4 | 82.3° | 89.9° |
| C1 | C2 | C3 | C8 | 97.5° | 90.3° |
| C1 | C2 | H2 | H2A | 119.9° | 120.1° |
| C2 | C3 | C4 | C8 | 179.8° | 179.8° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C8 | C7 | 179.7° | 179.8° |
| C3 | C2 | C1 | H1 | 142.4° | 54.7° |
| C3 | C2 | H2 | H2A | 119.9° | 119.9° |
| C2 | C3 | C4 | H4 | 0.0° | 0.0° |
| C2 | C3 | C8 | H8 | 0.3° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C4 | C3 | C8 | C7 | 0.1° | 0.5° |
| C4 | C3 | C2 | H2 | 37.7° | 30.1° |
| C4 | C3 | C2 | H2A | 157.7° | 150.0° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| C4 | C3 | C8 | H8 | 179.9° | 179.7° |
| C8 | C3 | C4 | C5 | 0.2° | 0.3° |
| C3 | C8 | C7 | C6 | 0.1° | 0.4° |
| C3 | C8 | C7 | H8 | 180.0° | 179.8° |
| C8 | C3 | C2 | H2 | 142.5° | 149.7° |
| C8 | C3 | C2 | H2A | 22.5° | 29.8° |
| C8 | C3 | C4 | H4 | 179.8° | 179.8° |
| C3 | C8 | C7 | H7 | 179.9° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.9° | 0.1° |
| C4 | C5 | C6 | C9 | 179.9° | 180.0° |
| C5 | C6 | C7 | C9 | 179.2° | 179.9° |
| C5 | C6 | C7 | C8 | 0.6° | 0.1° |
| C5 | C6 | C9 | C10 | 10.2° | 60.0° |
| C5 | C6 | C9 | C11 | 110.0° | 180.0° |
| C5 | C6 | C9 | C12 | 130.5° | 60.1° |
| C6 | C5 | C4 | H4 | 179.3° | 180.0° |
| C5 | C6 | C7 | H7 | 179.4° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C7 | C6 | C9 | C10 | 170.6° | 120.0° |
| C7 | C6 | C9 | C11 | 69.1° | 0.1° |
| C7 | C6 | C9 | C12 | 50.4° | 120.0° |
| C7 | C6 | C5 | H5 | 179.1° | 180.0° |
| C6 | C7 | C8 | H8 | 179.9° | 179.8° |
| C9 | C6 | C7 | C8 | 179.8° | 179.8° |
| C6 | C9 | C10 | C11 | 119.7° | 120.0° |
| C6 | C9 | C10 | C12 | 119.3° | 120.0° |
| C6 | C9 | C11 | C12 | 119.0° | 119.9° |
| C9 | C6 | C5 | H5 | 0.1° | 0.0° |
| C9 | C6 | C7 | H7 | 0.2° | 0.1° |
| C6 | C9 | C10 | H10 | 180.0° | 60.0° |
| C6 | C9 | C10 | H10A | 60.0° | 180.0° |
| C6 | C9 | C10 | H10B | 60.0° | 60.0° |
| C6 | C9 | C11 | H11 | 180.0° | 60.0° |
| C6 | C9 | C11 | H11A | 60.0° | 180.0° |
| C6 | C9 | C11 | H11B | 60.0° | 60.0° |
| C6 | C9 | C12 | H12 | 180.0° | 60.0° |
| C6 | C9 | C12 | H12A | 60.0° | 180.0° |
| C6 | C9 | C12 | H12B | 60.0° | 59.9° |
| C10 | C9 | C11 | C12 | 121.5° | 120.0° |
| C9 | C10 | H10 | H10A | 120.0° | 119.9° |
| C9 | C10 | H10 | H10B | 120.0° | 120.1° |
| C9 | C10 | H10A | H10B | 120.0° | 120.0° |
| C10 | C9 | C11 | H11 | 60.5° | 180.0° |
| C10 | C9 | C11 | H11A | 59.5° | 60.0° |
| C10 | C9 | C11 | H11B | 179.5° | 60.0° |
| C10 | C9 | C12 | H12 | 60.7° | 60.0° |
| C10 | C9 | C12 | H12A | 179.3° | 60.0° |
| C10 | C9 | C12 | H12B | 59.3° | 180.0° |
| C11 | C9 | C10 | H10 | 60.3° | 60.0° |
| C11 | C9 | C10 | H10A | 179.7° | 60.0° |
| C11 | C9 | C10 | H10B | 59.7° | 180.0° |
| C9 | C11 | H11 | H11A | 120.0° | 120.0° |
| C9 | C11 | H11 | H11B | 120.0° | 120.0° |
| C9 | C11 | H11A | H11B | 120.0° | 120.0° |
| C11 | C9 | C12 | H12 | 60.7° | 180.0° |
| C11 | C9 | C12 | H12A | 59.3° | 60.0° |
| C11 | C9 | C12 | H12B | 179.3° | 60.0° |
| C12 | C9 | C10 | H10 | 60.7° | 179.9° |
| C12 | C9 | C10 | H10A | 59.3° | 60.0° |
| C12 | C9 | C10 | H10B | 179.3° | 60.0° |
| C12 | C9 | C11 | H11 | 60.9° | 60.0° |
| C12 | C9 | C11 | H11A | 179.0° | 60.0° |
| C12 | C9 | C11 | H11B | 59.1° | 180.0° |
| C9 | C12 | H12 | H12A | 120.0° | 120.0° |
| C9 | C12 | H12 | H12B | 120.0° | 119.9° |
| C9 | C12 | H12A | H12B | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 97.6° | 65.3° |
| H1 | C1 | C2 | H2A | 22.4° | 174.7° |
| H4 | C4 | C5 | H5 | 0.7° | 0.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.1° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H11 | C11 | H11A | H11B | 120.0° | 119.9° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
