MCT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | O3 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | doub | 1.38Å | 1.50Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.12Å | |
| C | H2A | sing | 1.09Å | 1.11Å | |
| C | H3 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.4° | 120.1° |
| C2 | C1 | C | 118.9° | 119.9° |
| C1 | C2 | C3 | 118.7° | 120.0° |
| C1 | C2 | H2 | 120.4° | 120.0° |
| C6 | C1 | C | 119.7° | 119.9° |
| C1 | C6 | C5 | 119.0° | 120.2° |
| C1 | C6 | H6 | 116.3° | 119.9° |
| C1 | C | H1 | 118.9° | 109.5° |
| C1 | C | H2A | 108.9° | 109.5° |
| C1 | C | H3 | 108.9° | 109.5° |
| C3 | C2 | H2 | 121.0° | 120.1° |
| C2 | C3 | O3 | 118.8° | 120.0° |
| C2 | C3 | C4 | 122.0° | 119.9° |
| O3 | C3 | C4 | 119.2° | 120.1° |
| C3 | O3 | HO3 | 118.8° | 106.8° |
| C3 | C4 | O4 | 119.3° | 120.1° |
| C3 | C4 | C5 | 120.9° | 119.9° |
| O4 | C4 | C5 | 119.8° | 120.0° |
| C4 | O4 | HO4 | 119.3° | 106.8° |
| C4 | C5 | C6 | 118.2° | 119.9° |
| C4 | C5 | H5 | 116.7° | 120.0° |
| C6 | C5 | H5 | 125.1° | 120.0° |
| C5 | C6 | H6 | 124.7° | 119.9° |
| H1 | C | H2A | 108.8° | 109.5° |
| H1 | C | H3 | 108.7° | 109.4° |
| H2A | C | H3 | 101.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C | 179.8° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.5° |
| C1 | C2 | C3 | O3 | 179.9° | 179.7° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C2 | C1 | C6 | C5 | 0.2° | 0.3° |
| C2 | C1 | C6 | H6 | 179.8° | 179.7° |
| C2 | C1 | C | H1 | 180.0° | 90.3° |
| C2 | C1 | C | H2A | 54.8° | 29.7° |
| C2 | C1 | C | H3 | 54.8° | 149.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.6° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.6° | 179.9° |
| C6 | C1 | C | H1 | 0.2° | 90.0° |
| C6 | C1 | C | H2A | 125.4° | 150.0° |
| C6 | C1 | C | H3 | 125.0° | 30.0° |
| C | C1 | C2 | C3 | 179.7° | 179.8° |
| C | C1 | C2 | H2 | 0.3° | 0.3° |
| C | C1 | C6 | C5 | 180.0° | 179.9° |
| C | C1 | C6 | H6 | 0.0° | 0.0° |
| C1 | C | H1 | H2A | 125.3° | 120.0° |
| C1 | C | H1 | H3 | 125.2° | 120.1° |
| C1 | C | H2A | H3 | 114.6° | 120.1° |
| C2 | C3 | O3 | C4 | 179.8° | 179.8° |
| C2 | C3 | O3 | HO3 | 180.0° | 89.7° |
| C2 | C3 | C4 | O4 | 179.9° | 179.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| H2 | C2 | C3 | O3 | 0.1° | 0.2° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| O3 | C3 | C4 | O4 | 0.1° | 0.1° |
| O3 | C3 | C4 | C5 | 179.7° | 180.0° |
| C4 | C3 | O3 | HO3 | 0.2° | 90.0° |
| C3 | C4 | O4 | C5 | 179.8° | 179.9° |
| C3 | C4 | O4 | HO4 | 180.0° | 90.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| O4 | C4 | C5 | C6 | 179.9° | 180.0° |
| O4 | C4 | C5 | H5 | 0.1° | 0.1° |
| C5 | C4 | O4 | HO4 | 0.2° | 90.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.1° |
| H1 | C | H2A | H3 | 114.4° | 119.9° |
