XQJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | I07 | sing | 2.09Å | 2.11Å | |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| 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 | |
| C05 | 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 | 120.4° | 120.0° |
| C01 | C02 | C03 | 120.0° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C08 | C02 | C03 | 119.5° | 119.9° |
| C02 | C08 | C06 | 120.8° | 120.0° |
| C02 | C08 | H7 | 119.6° | 119.9° |
| C02 | C03 | C04 | 119.8° | 120.0° |
| C02 | C03 | H4 | 120.1° | 119.9° |
| C08 | C06 | I07 | 120.6° | 120.0° |
| C08 | C06 | C05 | 119.6° | 120.0° |
| C06 | C08 | H7 | 119.6° | 120.0° |
| C03 | C04 | C05 | 120.4° | 120.0° |
| C04 | C03 | H4 | 120.1° | 120.0° |
| C03 | C04 | H5 | 119.8° | 120.0° |
| I07 | C06 | C05 | 119.8° | 120.0° |
| C06 | C05 | C04 | 119.9° | 120.0° |
| C06 | C05 | H6 | 120.1° | 120.1° |
| C05 | C04 | H5 | 119.8° | 120.0° |
| C04 | C05 | H6 | 120.0° | 119.9° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C08 | C03 | 179.7° | 179.8° |
| C01 | C02 | C08 | C06 | 179.4° | 179.7° |
| C01 | C02 | C03 | C04 | 179.9° | 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 | 0.1° | 0.0° |
| C01 | C02 | C08 | H7 | 0.6° | 0.0° |
| C02 | C08 | C06 | H7 | 180.0° | 179.7° |
| C08 | C02 | C03 | C04 | 0.3° | 0.2° |
| C02 | C08 | C06 | I07 | 179.4° | 179.7° |
| C02 | C08 | C06 | C05 | 0.9° | 0.6° |
| C08 | C02 | C01 | H1 | 90.1° | 90.0° |
| C08 | C02 | C01 | H2 | 149.8° | 150.0° |
| C08 | C02 | C01 | H3 | 29.9° | 30.0° |
| C08 | C02 | C03 | H4 | 179.6° | 179.7° |
| C03 | C02 | C08 | C06 | 0.8° | 0.5° |
| C02 | C03 | C04 | H4 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C01 | H1 | 90.1° | 89.8° |
| C03 | C02 | C01 | H2 | 29.9° | 30.2° |
| C03 | C02 | C01 | H3 | 149.9° | 150.3° |
| C02 | C03 | C04 | H5 | 179.9° | 180.0° |
| C03 | C02 | C08 | H7 | 179.2° | 179.8° |
| C08 | C06 | I07 | C05 | 179.8° | 179.7° |
| C08 | C06 | C05 | C04 | 0.4° | 0.3° |
| C08 | C06 | C05 | H6 | 179.6° | 179.8° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C03 | C04 | C05 | H5 | 180.0° | 180.0° |
| C03 | C04 | C05 | H6 | 180.0° | 180.0° |
| I07 | C06 | C05 | C04 | 179.8° | 180.0° |
| I07 | C06 | C05 | H6 | 0.2° | 0.0° |
| I07 | C06 | C08 | H7 | 0.6° | 0.0° |
| C06 | C05 | C04 | H6 | 180.0° | 179.9° |
| C06 | C05 | C04 | H5 | 180.0° | 180.0° |
| C05 | C06 | C08 | H7 | 179.1° | 179.7° |
| C05 | C04 | C03 | H4 | 179.9° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | C04 | H5 | 0.0° | 0.0° |
| H5 | C04 | C05 | H6 | 0.0° | 0.0° |
