MBN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C | H1 | sing | 1.09Å | 1.11Å | |
| C | H2A | sing | 1.09Å | 1.11Å | |
| C | H3A | sing | 1.09Å | 1.11Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | H1 | 120.2° | 109.5° |
| C1 | C | H2A | 108.3° | 109.5° |
| C1 | C | H3A | 108.3° | 109.5° |
| C | C1 | C2 | 120.3° | 120.0° |
| C | C1 | C6 | 120.9° | 120.0° |
| H1 | C | H2A | 108.4° | 109.5° |
| H1 | C | H3A | 108.4° | 109.4° |
| H2A | C | H3A | 101.6° | 109.4° |
| C2 | C1 | C6 | 118.9° | 120.0° |
| C1 | C2 | C3 | 121.0° | 120.0° |
| C1 | C2 | H2 | 119.3° | 120.0° |
| C1 | C6 | C5 | 120.8° | 120.0° |
| C1 | C6 | H6 | 119.3° | 120.0° |
| C3 | C2 | H2 | 119.8° | 120.0° |
| C2 | C3 | C4 | 119.7° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C3 | C4 | C5 | 119.5° | 120.0° |
| C3 | C4 | H4 | 120.6° | 120.0° |
| C5 | C4 | H4 | 119.8° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | H1 | H2A | 125.3° | 120.1° |
| C1 | C | H1 | H3A | 125.2° | 120.1° |
| C1 | C | H2A | H3A | 114.0° | 120.0° |
| C | C1 | C2 | C6 | 179.3° | 179.8° |
| C | C1 | C2 | C3 | 179.3° | 180.0° |
| C | C1 | C2 | H2 | 0.8° | 0.0° |
| C | C1 | C6 | C5 | 179.3° | 179.8° |
| C | C1 | C6 | H6 | 0.7° | 0.3° |
| H1 | C | H2A | H3A | 114.0° | 119.9° |
| H1 | C | C1 | C2 | 180.0° | 30.0° |
| H1 | C | C1 | C6 | 0.7° | 149.7° |
| H2A | C | C1 | C2 | 54.7° | 90.0° |
| H2A | C | C1 | C6 | 124.6° | 90.2° |
| H3A | C | C1 | C2 | 54.8° | 150.0° |
| H3A | C | C1 | C6 | 126.0° | 29.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.4° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.2° |
| C6 | C1 | C2 | H2 | 179.9° | 179.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.4° |
| C1 | C6 | C5 | H6 | 180.0° | 179.6° |
| C1 | C6 | C5 | H5 | 180.0° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| H2 | C2 | C3 | C4 | 180.0° | 179.9° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.2° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| H4 | C4 | C5 | C6 | 180.0° | 179.9° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.2° |
