M3T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C3 | sing | 1.51Å | 1.41Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.86Å | |
| C1 | C6 | doub | 1.39Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| S1 | H5 | sing | 1.34Å | 1.30Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C3 | C2 | 120.0° | 120.0° |
| C7 | C3 | C4 | 120.0° | 120.0° |
| C3 | C7 | H1 | 109.5° | 109.5° |
| C3 | C7 | H2 | 109.5° | 109.5° |
| C3 | C7 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 120.0° | 120.1° |
| C3 | C2 | C1 | 120.0° | 119.9° |
| C3 | C2 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.2° |
| C3 | C4 | H8 | 120.0° | 119.9° |
| C2 | C1 | S1 | 120.0° | 120.1° |
| C2 | C1 | C6 | 120.0° | 119.8° |
| C1 | C2 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.1° |
| C4 | C5 | H7 | 120.0° | 119.9° |
| C5 | C4 | H8 | 120.0° | 119.9° |
| S1 | C1 | C6 | 120.0° | 120.1° |
| C1 | S1 | H5 | 102.0° | 103.0° |
| C1 | C6 | C5 | 119.9° | 119.9° |
| C1 | C6 | H6 | 120.0° | 120.1° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C6 | C5 | H7 | 120.0° | 120.0° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H1 | C7 | H3 | 109.5° | 109.4° |
| H2 | C7 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C3 | C2 | C4 | 180.0° | 179.8° |
| C7 | C3 | C2 | C1 | 180.0° | 180.0° |
| C7 | C3 | C4 | C5 | 180.0° | 179.8° |
| C3 | C7 | H1 | H2 | 120.0° | 120.0° |
| C3 | C7 | H1 | H3 | 120.0° | 120.0° |
| C3 | C7 | H2 | H3 | 120.0° | 120.0° |
| C7 | C3 | C2 | H4 | 0.0° | 0.0° |
| C7 | C3 | C4 | H8 | 0.0° | 0.0° |
| C3 | C2 | C1 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.4° |
| C3 | C2 | C1 | S1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.0° | 0.1° |
| C2 | C3 | C7 | H1 | 90.0° | 89.9° |
| C2 | C3 | C7 | H2 | 150.0° | 150.1° |
| C2 | C3 | C7 | H3 | 30.0° | 30.0° |
| C2 | C3 | C4 | H8 | 179.9° | 179.8° |
| C4 | C3 | C2 | C1 | 0.0° | 0.2° |
| C3 | C4 | C5 | H8 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.4° |
| C4 | C3 | C7 | H1 | 90.0° | 90.3° |
| C4 | C3 | C7 | H2 | 30.0° | 29.7° |
| C4 | C3 | C7 | H3 | 150.0° | 149.7° |
| C4 | C3 | C2 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | H7 | 179.9° | 179.8° |
| C2 | C1 | S1 | C6 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | S1 | H5 | 180.0° | 90.0° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.2° |
| C4 | C5 | C6 | H7 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.9° | 179.8° |
| S1 | C1 | C6 | C5 | 179.9° | 179.9° |
| S1 | C1 | C2 | H4 | 0.0° | 0.0° |
| S1 | C1 | C6 | H6 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C1 | C2 | H4 | 180.0° | 180.0° |
| C6 | C1 | S1 | H5 | 0.0° | 90.0° |
| C1 | C6 | C5 | H7 | 179.9° | 180.0° |
| C6 | C5 | C4 | H8 | 179.9° | 179.8° |
| H1 | C7 | H2 | H3 | 120.0° | 120.0° |
| H6 | C6 | C5 | H7 | 0.1° | 0.1° |
| H7 | C5 | C4 | H8 | 0.1° | 0.1° |
