XQM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C08 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | I06 | sing | 2.09Å | 2.10Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C08 | 119.9° | 120.0° |
| C01 | C02 | C03 | 118.9° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.4° | 109.5° |
| C02 | C08 | C07 | 119.5° | 120.0° |
| C08 | C02 | C03 | 121.2° | 120.0° |
| C02 | C08 | H7 | 120.3° | 120.0° |
| C08 | C07 | C05 | 119.0° | 120.0° |
| C08 | C07 | H6 | 120.5° | 120.0° |
| C07 | C08 | H7 | 120.3° | 120.0° |
| C02 | C03 | C04 | 119.3° | 120.0° |
| C02 | C03 | H4 | 120.4° | 120.0° |
| C07 | C05 | C04 | 121.4° | 120.0° |
| C07 | C05 | I06 | 120.1° | 120.0° |
| C05 | C07 | H6 | 120.5° | 120.0° |
| C03 | C04 | C05 | 119.6° | 120.0° |
| C04 | C03 | H4 | 120.3° | 120.0° |
| C03 | C04 | H5 | 120.2° | 120.0° |
| C04 | C05 | I06 | 118.5° | 120.0° |
| C05 | C04 | H5 | 120.2° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C08 | C03 | 179.3° | 179.7° |
| C01 | C02 | C08 | C07 | 179.4° | 179.7° |
| C01 | C02 | C03 | C04 | 179.5° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 0.4° | 0.0° |
| C01 | C02 | C08 | H7 | 0.6° | 0.1° |
| C02 | C08 | C07 | H7 | 180.0° | 179.6° |
| C02 | C08 | C07 | C05 | 0.1° | 0.5° |
| C08 | C02 | C03 | C04 | 0.2° | 0.3° |
| C08 | C02 | C01 | H1 | 89.7° | 90.3° |
| C08 | C02 | C01 | H2 | 150.3° | 29.7° |
| C08 | C02 | C01 | H3 | 30.4° | 149.7° |
| C08 | C02 | C03 | H4 | 179.8° | 179.7° |
| C02 | C08 | C07 | H6 | 179.9° | 179.6° |
| C07 | C08 | C02 | C03 | 0.1° | 0.6° |
| C08 | C07 | C05 | H6 | 180.0° | 179.8° |
| C08 | C07 | C05 | C04 | 0.3° | 0.2° |
| C08 | C07 | C05 | I06 | 179.4° | 179.8° |
| C02 | C03 | C04 | H4 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.4° | 0.0° |
| C03 | C02 | C01 | H1 | 89.7° | 90.0° |
| C03 | C02 | C01 | H2 | 30.3° | 150.0° |
| C03 | C02 | C01 | H3 | 150.3° | 30.0° |
| C02 | C03 | C04 | H5 | 179.6° | 180.0° |
| C03 | C02 | C08 | H7 | 179.9° | 179.8° |
| C07 | C05 | C04 | C03 | 0.4° | 0.0° |
| C07 | C05 | C04 | I06 | 179.7° | 180.0° |
| C07 | C05 | C04 | H5 | 179.6° | 180.0° |
| C05 | C07 | C08 | H7 | 179.9° | 179.8° |
| C03 | C04 | C05 | H5 | 180.0° | 180.0° |
| C03 | C04 | C05 | I06 | 179.2° | 180.0° |
| C05 | C04 | C03 | H4 | 179.6° | 180.0° |
| C04 | C05 | C07 | H6 | 179.7° | 179.9° |
| I06 | C05 | C04 | H5 | 0.8° | 0.0° |
| I06 | C05 | C07 | H6 | 0.6° | 0.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | C04 | H5 | 0.4° | 0.0° |
| H6 | C07 | C08 | H7 | 0.1° | 0.0° |
