16M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.32Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.36Å | Aromatic |
| C4 | S7 | sing | 1.76Å | 1.63Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| S7 | C8 | sing | 1.81Å | 1.74Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 123.1° | 120.2° |
| C1 | C2 | C3 | 118.4° | 120.1° |
| C2 | C1 | H9 | 118.4° | 120.0° |
| C1 | C2 | H10 | 120.8° | 120.0° |
| C1 | C6 | C5 | 119.8° | 120.1° |
| C1 | C6 | H8 | 120.1° | 119.9° |
| C6 | C1 | H9 | 118.4° | 119.9° |
| C2 | C3 | C4 | 118.8° | 119.9° |
| C2 | C3 | H6 | 120.6° | 120.0° |
| C3 | C2 | H10 | 120.8° | 119.9° |
| C6 | C5 | C4 | 116.1° | 120.0° |
| C6 | C5 | H7 | 121.9° | 120.0° |
| C5 | C6 | H8 | 120.1° | 120.0° |
| C3 | C4 | C5 | 123.6° | 119.8° |
| C3 | C4 | S7 | 116.8° | 120.1° |
| C4 | C3 | H6 | 120.6° | 120.0° |
| C5 | C4 | S7 | 119.6° | 120.1° |
| C4 | C5 | H7 | 121.9° | 120.0° |
| C4 | S7 | C8 | 111.2° | 103.0° |
| C9 | C8 | S7 | 111.2° | 109.5° |
| C8 | C9 | H1 | 109.5° | 109.5° |
| C8 | C9 | H2 | 109.4° | 109.5° |
| C8 | C9 | H3 | 109.5° | 109.5° |
| C9 | C8 | H4 | 109.1° | 109.5° |
| C9 | C8 | H5 | 109.0° | 109.5° |
| S7 | C8 | H4 | 109.0° | 109.4° |
| S7 | C8 | H5 | 109.0° | 109.5° |
| H1 | C9 | H2 | 109.5° | 109.5° |
| H1 | C9 | H3 | 109.5° | 109.5° |
| H2 | C9 | H3 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H9 | 180.0° | 179.7° |
| C1 | C2 | C3 | H10 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 2.8° | 0.3° |
| C1 | C2 | C3 | C4 | 2.6° | 0.0° |
| C1 | C2 | C3 | H6 | 177.4° | 179.9° |
| C2 | C1 | C6 | H8 | 177.2° | 179.7° |
| C6 | C1 | C2 | C3 | 2.5° | 0.3° |
| C1 | C6 | C5 | H8 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 3.1° | 0.0° |
| C1 | C6 | C5 | H7 | 176.9° | 179.9° |
| C6 | C1 | C2 | H10 | 177.5° | 179.9° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 3.3° | 0.3° |
| C2 | C3 | C4 | S7 | 176.5° | 180.0° |
| C3 | C2 | C1 | H9 | 177.6° | 180.0° |
| C6 | C5 | C4 | C3 | 3.5° | 0.3° |
| C6 | C5 | C4 | H7 | 180.0° | 179.9° |
| C6 | C5 | C4 | S7 | 176.3° | 180.0° |
| C5 | C6 | C1 | H9 | 177.2° | 180.0° |
| C3 | C4 | C5 | S7 | 179.9° | 179.7° |
| C3 | C4 | S7 | C8 | 12.5° | 180.0° |
| C3 | C4 | C5 | H7 | 176.5° | 179.7° |
| C4 | C3 | C2 | H10 | 177.4° | 179.7° |
| C5 | C4 | S7 | C8 | 167.7° | 0.3° |
| C5 | C4 | C3 | H6 | 176.7° | 179.8° |
| C4 | C5 | C6 | H8 | 176.9° | 180.0° |
| C4 | S7 | C8 | C9 | 2.1° | 180.0° |
| C4 | S7 | C8 | H4 | 118.2° | 60.0° |
| C4 | S7 | C8 | H5 | 122.3° | 60.0° |
| S7 | C4 | C3 | H6 | 3.5° | 0.1° |
| S7 | C4 | C5 | H7 | 3.7° | 0.0° |
| C9 | C8 | S7 | H4 | 120.3° | 120.0° |
| C9 | C8 | S7 | H5 | 120.3° | 120.0° |
| C8 | C9 | H1 | H2 | 120.0° | 120.0° |
| C8 | C9 | H1 | H3 | 120.0° | 120.0° |
| C8 | C9 | H2 | H3 | 120.0° | 120.0° |
| C9 | C8 | H4 | H5 | 119.2° | 120.0° |
| S7 | C8 | C9 | H1 | 180.0° | 60.0° |
| S7 | C8 | C9 | H2 | 60.0° | 60.0° |
| S7 | C8 | C9 | H3 | 60.0° | 180.0° |
| S7 | C8 | H4 | H5 | 119.2° | 120.0° |
| H1 | C9 | H2 | H3 | 120.0° | 120.0° |
| H1 | C9 | C8 | H4 | 59.7° | 60.0° |
| H1 | C9 | C8 | H5 | 59.8° | 180.0° |
| H2 | C9 | C8 | H4 | 60.3° | 180.0° |
| H2 | C9 | C8 | H5 | 179.7° | 60.0° |
| H3 | C9 | C8 | H4 | 179.7° | 60.0° |
| H3 | C9 | C8 | H5 | 60.3° | 60.0° |
| H6 | C3 | C2 | H10 | 2.6° | 0.3° |
| H7 | C5 | C6 | H8 | 3.1° | 0.0° |
| H8 | C6 | C1 | H9 | 2.8° | 0.1° |
| H9 | C1 | C2 | H10 | 2.5° | 0.3° |
