EGM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| O2 | C7 | doub | 1.21Å | 1.27Å | |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.54Å | |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | O1 | sing | 1.35Å | 1.26Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C2 | 112.7° | 109.4° |
| C9 | C8 | H4 | 108.7° | 109.5° |
| C9 | C8 | H5 | 108.7° | 109.5° |
| C8 | C9 | H6 | 109.5° | 109.5° |
| C8 | C9 | H7 | 109.4° | 109.5° |
| C8 | C9 | H8 | 109.5° | 109.4° |
| C8 | C2 | C3 | 118.2° | 119.8° |
| C8 | C2 | C1 | 122.1° | 119.9° |
| C2 | C8 | H4 | 108.6° | 109.5° |
| C2 | C8 | H5 | 108.6° | 109.4° |
| C4 | C3 | C2 | 121.7° | 120.2° |
| C3 | C4 | C5 | 120.7° | 119.8° |
| C4 | C3 | H9 | 119.2° | 119.9° |
| C3 | C4 | H10 | 119.7° | 120.1° |
| C3 | C2 | C1 | 119.6° | 120.3° |
| C2 | C3 | H9 | 119.1° | 119.9° |
| C4 | C5 | C6 | 116.5° | 119.7° |
| C4 | C5 | C7 | 121.2° | 120.1° |
| C5 | C4 | H10 | 119.7° | 120.1° |
| C2 | C1 | C6 | 118.1° | 120.1° |
| C2 | C1 | H3 | 120.9° | 120.0° |
| O2 | C7 | C5 | 123.2° | 120.0° |
| O2 | C7 | O1 | 116.5° | 120.0° |
| C6 | C5 | C7 | 122.3° | 120.1° |
| C5 | C6 | C1 | 123.3° | 119.9° |
| C5 | C6 | H2 | 118.3° | 120.1° |
| C5 | C7 | O1 | 120.4° | 120.0° |
| C1 | C6 | H2 | 118.4° | 120.0° |
| C6 | C1 | H3 | 120.9° | 119.9° |
| C7 | O1 | H1 | 109.5° | 117.0° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H6 | C9 | H8 | 109.4° | 109.4° |
| H7 | C9 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C2 | H4 | 120.5° | 120.0° |
| C9 | C8 | C2 | H5 | 120.5° | 120.0° |
| C9 | C8 | C2 | C3 | 123.6° | 90.0° |
| C9 | C8 | C2 | C1 | 57.1° | 90.0° |
| C9 | C8 | H4 | H5 | 118.5° | 120.0° |
| C8 | C9 | H6 | H7 | 120.0° | 120.0° |
| C8 | C9 | H6 | H8 | 120.0° | 120.0° |
| C8 | C9 | H7 | H8 | 120.0° | 120.0° |
| C8 | C2 | C3 | C4 | 179.9° | 179.7° |
| C8 | C2 | C3 | C1 | 179.4° | 180.0° |
| C8 | C2 | C1 | C6 | 179.6° | 180.0° |
| C8 | C2 | C1 | H3 | 0.4° | 0.0° |
| C2 | C8 | H4 | H5 | 118.5° | 120.0° |
| C2 | C8 | C9 | H6 | 180.0° | 60.0° |
| C2 | C8 | C9 | H7 | 60.0° | 60.1° |
| C2 | C8 | C9 | H8 | 60.0° | 180.0° |
| C8 | C2 | C3 | H9 | 0.1° | 0.2° |
| C4 | C3 | C2 | H9 | 180.0° | 179.5° |
| C3 | C4 | C5 | H10 | 180.0° | 179.4° |
| C4 | C3 | C2 | C1 | 0.5° | 0.3° |
| C3 | C4 | C5 | C6 | 2.0° | 0.5° |
| C3 | C4 | C5 | C7 | 179.6° | 179.7° |
| C2 | C3 | C4 | C5 | 1.4° | 0.5° |
| C3 | C2 | C1 | C6 | 0.3° | 0.0° |
| C3 | C2 | C1 | H3 | 179.8° | 180.0° |
| C3 | C2 | C8 | H4 | 115.9° | 30.0° |
| C3 | C2 | C8 | H5 | 3.1° | 150.0° |
| C2 | C3 | C4 | H10 | 178.6° | 180.0° |
| C4 | C5 | C7 | O2 | 11.3° | 179.8° |
| C4 | C5 | C6 | C7 | 178.4° | 179.7° |
| C4 | C5 | C6 | C1 | 1.8° | 0.3° |
| C4 | C5 | C7 | O1 | 169.1° | 0.5° |
| C4 | C5 | C6 | H2 | 178.2° | 179.8° |
| C5 | C4 | C3 | H9 | 178.6° | 179.9° |
| C2 | C1 | C6 | C5 | 1.0° | 0.0° |
| C2 | C1 | C6 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | H2 | 179.0° | 180.0° |
| C1 | C2 | C8 | H4 | 63.4° | 150.0° |
| C1 | C2 | C8 | H5 | 177.6° | 30.0° |
| C1 | C2 | C3 | H9 | 179.5° | 179.8° |
| O2 | C7 | C5 | C6 | 167.0° | 0.0° |
| O2 | C7 | C5 | O1 | 179.5° | 179.7° |
| O2 | C7 | O1 | H1 | 0.0° | 0.0° |
| C5 | C6 | C1 | H2 | 180.0° | 179.9° |
| C6 | C5 | C7 | O1 | 12.5° | 179.7° |
| C5 | C6 | C1 | H3 | 179.1° | 180.0° |
| C6 | C5 | C4 | H10 | 178.1° | 180.0° |
| C7 | C5 | C6 | C1 | 179.8° | 180.0° |
| C5 | C7 | O1 | H1 | 179.6° | 179.7° |
| C7 | C5 | C6 | H2 | 0.2° | 0.0° |
| C7 | C5 | C4 | H10 | 0.4° | 0.3° |
| H2 | C6 | C1 | H3 | 0.9° | 0.0° |
| H4 | C8 | C9 | H6 | 59.6° | 180.0° |
| H4 | C8 | C9 | H7 | 60.5° | 60.0° |
| H4 | C8 | C9 | H8 | 179.5° | 60.0° |
| H5 | C8 | C9 | H6 | 59.5° | 60.0° |
| H5 | C8 | C9 | H7 | 179.6° | NaN° |
| H5 | C8 | C9 | H8 | 60.4° | 60.0° |
| H6 | C9 | H7 | H8 | 120.0° | 120.0° |
| H9 | C3 | C4 | H10 | 1.4° | 0.5° |
