TLD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.49Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | S15 | sing | 1.76Å | 1.80Å | |
| C3 | C4 | doub | 1.39Å | 1.49Å | Aromatic |
| C3 | S17 | sing | 1.76Å | 1.80Å | |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.50Å | Aromatic |
| C5 | C13 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| S15 | HS15 | sing | 1.35Å | 1.30Å | |
| S17 | HS17 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.2° | 120.0° |
| C1 | C2 | C3 | 120.0° | 119.8° |
| C1 | C2 | S15 | 118.1° | 120.1° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C6 | C5 | 119.9° | 120.2° |
| C6 | C1 | H1 | 119.9° | 120.0° |
| C1 | C6 | H6 | 120.0° | 119.9° |
| C3 | C2 | S15 | 121.9° | 120.1° |
| C2 | C3 | C4 | 119.5° | 119.8° |
| C2 | C3 | S17 | 122.0° | 120.1° |
| C2 | S15 | HS15 | 109.5° | 103.0° |
| C4 | C3 | S17 | 118.6° | 120.1° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C3 | S17 | HS17 | 109.5° | 103.0° |
| C4 | C5 | C6 | 120.7° | 120.2° |
| C4 | C5 | C13 | 119.8° | 119.9° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C6 | C5 | C13 | 119.5° | 119.9° |
| C5 | C6 | H6 | 120.1° | 119.9° |
| C5 | C13 | H131 | 109.5° | 109.5° |
| C5 | C13 | H132 | 109.4° | 109.5° |
| C5 | C13 | H133 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H131 | C13 | H133 | 109.4° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | S15 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | S17 | 179.5° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | H6 | 179.5° | 180.0° |
| C1 | C2 | S15 | HS15 | 162.8° | 90.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | S15 | 179.6° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C13 | 179.9° | 180.0° |
| C2 | C3 | C4 | S17 | 179.3° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C1 | H1 | 179.6° | 179.7° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | S15 | HS15 | 17.1° | 90.0° |
| C2 | C3 | S17 | HS17 | 74.5° | 90.0° |
| S15 | C2 | C3 | C4 | 179.8° | 180.0° |
| S15 | C2 | C3 | S17 | 0.5° | 0.0° |
| S15 | C2 | C1 | H1 | 0.4° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | C13 | 179.7° | 180.0° |
| C4 | C3 | S17 | HS17 | 104.8° | 89.9° |
| S17 | C3 | C4 | C5 | 179.3° | 180.0° |
| S17 | C3 | C4 | H4 | 0.6° | 0.1° |
| C4 | C5 | C6 | C13 | 179.6° | 180.0° |
| C4 | C5 | C6 | H6 | 179.7° | 179.9° |
| C4 | C5 | C13 | H131 | 164.6° | 90.0° |
| C4 | C5 | C13 | H132 | 75.4° | 150.0° |
| C4 | C5 | C13 | H133 | 44.6° | 30.0° |
| C5 | C6 | C1 | H1 | 179.5° | 179.7° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C6 | C5 | C13 | H131 | 15.0° | 90.0° |
| C6 | C5 | C13 | H132 | 105.0° | 30.0° |
| C6 | C5 | C13 | H133 | 135.0° | 150.0° |
| C13 | C5 | C4 | H4 | 0.3° | 0.0° |
| C13 | C5 | C6 | H6 | 0.1° | 0.1° |
| C5 | C13 | H131 | H132 | 120.0° | 120.0° |
| C5 | C13 | H131 | H133 | 120.0° | 120.0° |
| C5 | C13 | H132 | H133 | 120.0° | 120.0° |
| H1 | C1 | C6 | H6 | 0.5° | 0.2° |
| H131 | C13 | H132 | H133 | 120.0° | 120.0° |
