16R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | S7 | sing | 1.76Å | 1.70Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| S7 | C8 | sing | 1.82Å | 1.76Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C1 | 120.0° | 120.1° |
| C6 | C5 | C4 | 119.6° | 119.9° |
| C6 | C5 | H5 | 120.2° | 120.1° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| C6 | C1 | C2 | 120.6° | 120.1° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C6 | C1 | H7 | 119.7° | 119.9° |
| C5 | C4 | S7 | 120.2° | 120.1° |
| C5 | C4 | C3 | 120.3° | 119.9° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C1 | C2 | C3 | 119.3° | 120.1° |
| C2 | C1 | H7 | 119.7° | 120.0° |
| C1 | C2 | H8 | 120.3° | 119.9° |
| S7 | C4 | C3 | 119.5° | 120.0° |
| C4 | S7 | C8 | 109.2° | 103.0° |
| C4 | C3 | C2 | 120.3° | 119.9° |
| C4 | C3 | H4 | 119.9° | 120.0° |
| S7 | C8 | H1 | 109.5° | 109.4° |
| S7 | C8 | H2 | 109.5° | 109.4° |
| S7 | C8 | H3 | 109.5° | 109.4° |
| C2 | C3 | H4 | 119.9° | 120.0° |
| C3 | C2 | H8 | 120.4° | 120.0° |
| H1 | C8 | H2 | 109.5° | 109.5° |
| H1 | C8 | H3 | 109.5° | 109.5° |
| H2 | C8 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.2° | 0.3° |
| C6 | C5 | C4 | S7 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C5 | C6 | C1 | H7 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | C1 | C2 | H7 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C1 | C6 | C5 | H5 | 179.8° | 179.9° |
| C6 | C1 | C2 | H8 | 179.9° | 180.0° |
| C5 | C4 | S7 | C3 | 179.8° | 179.7° |
| C5 | C4 | S7 | C8 | 175.8° | 0.3° |
| C5 | C4 | C3 | C2 | 0.1° | 0.3° |
| C5 | C4 | C3 | H4 | 179.9° | 179.7° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H8 | 180.0° | 179.7° |
| C1 | C2 | C3 | H4 | 179.8° | 180.0° |
| C2 | C1 | C6 | H6 | 179.8° | 179.7° |
| S7 | C4 | C3 | C2 | 179.7° | 180.0° |
| C4 | S7 | C8 | H1 | 180.0° | 179.9° |
| C4 | S7 | C8 | H2 | 60.0° | 60.0° |
| C4 | S7 | C8 | H3 | 60.0° | 60.0° |
| S7 | C4 | C3 | H4 | 0.3° | 0.0° |
| S7 | C4 | C5 | H5 | 0.1° | 0.0° |
| C3 | C4 | S7 | C8 | 4.5° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 179.9° | 179.7° |
| C4 | C3 | C2 | H8 | 179.8° | 179.7° |
| S7 | C8 | H1 | H2 | 120.0° | 120.0° |
| S7 | C8 | H1 | H3 | 120.0° | 120.0° |
| S7 | C8 | H2 | H3 | 120.0° | 120.0° |
| C3 | C2 | C1 | H7 | 179.9° | 180.0° |
| H1 | C8 | H2 | H3 | 120.0° | 120.1° |
| H4 | C3 | C2 | H8 | 0.2° | 0.3° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| H6 | C6 | C1 | H7 | 0.2° | 0.0° |
| H7 | C1 | C2 | H8 | 0.1° | 0.3° |
