Y8I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | C06 | sing | 1.36Å | 1.46Å | |
| C08 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.42Å | Aromatic |
| C06 | C04 | sing | 1.39Å | 1.37Å | Aromatic |
| C09 | C02 | doub | 1.38Å | 1.42Å | Aromatic |
| C04 | BR5 | sing | 1.89Å | 1.94Å | |
| C04 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | BR1 | sing | 1.89Å | 1.99Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| O07 | H2 | sing | 0.97Å | 0.95Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | C06 | C08 | 119.2° | 120.0° |
| O07 | C06 | C04 | 116.6° | 120.0° |
| C06 | O07 | H2 | 109.5° | 114.1° |
| C06 | C08 | C09 | 118.0° | 119.9° |
| C08 | C06 | C04 | 124.1° | 119.9° |
| C06 | C08 | H3 | 121.0° | 120.1° |
| C08 | C09 | C02 | 119.3° | 120.1° |
| C09 | C08 | H3 | 121.0° | 120.0° |
| C08 | C09 | H4 | 120.3° | 120.0° |
| C06 | C04 | BR5 | 121.1° | 120.0° |
| C06 | C04 | C03 | 119.2° | 119.9° |
| C09 | C02 | C03 | 120.3° | 120.1° |
| C09 | C02 | BR1 | 119.2° | 120.0° |
| C02 | C09 | H4 | 120.4° | 120.0° |
| BR5 | C04 | C03 | 119.8° | 120.1° |
| C04 | C03 | C02 | 119.1° | 120.1° |
| C04 | C03 | H1 | 120.5° | 119.9° |
| C03 | C02 | BR1 | 120.4° | 119.9° |
| C02 | C03 | H1 | 120.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | C06 | C08 | C04 | 179.7° | 179.9° |
| O07 | C06 | C08 | C09 | 180.0° | 179.7° |
| O07 | C06 | C04 | BR5 | 0.0° | 0.1° |
| O07 | C06 | C04 | C03 | 179.8° | 180.0° |
| O07 | C06 | C08 | H3 | 0.0° | 0.0° |
| C06 | C08 | C09 | H3 | 180.0° | 179.8° |
| C06 | C08 | C09 | C02 | 0.3° | 0.4° |
| C08 | C06 | C04 | BR5 | 179.7° | 180.0° |
| C08 | C06 | C04 | C03 | 0.1° | 0.0° |
| C08 | C06 | O07 | H2 | 180.0° | 89.9° |
| C06 | C08 | C09 | H4 | 179.7° | 180.0° |
| C09 | C08 | C06 | C04 | 0.3° | 0.2° |
| C08 | C09 | C02 | H4 | 180.0° | 179.6° |
| C08 | C09 | C02 | C03 | 0.1° | 0.4° |
| C08 | C09 | C02 | BR1 | 179.5° | 179.8° |
| C06 | C04 | BR5 | C03 | 179.8° | 180.0° |
| C06 | C04 | C03 | C02 | 0.1° | 0.0° |
| C06 | C04 | C03 | H1 | 179.9° | 180.0° |
| C04 | C06 | O07 | H2 | 0.3° | 90.0° |
| C04 | C06 | C08 | H3 | 179.7° | 180.0° |
| C09 | C02 | C03 | C04 | 0.1° | 0.2° |
| C09 | C02 | C03 | BR1 | 179.5° | 179.8° |
| C09 | C02 | C03 | H1 | 179.9° | 179.7° |
| C02 | C09 | C08 | H3 | 179.7° | 179.8° |
| BR5 | C04 | C03 | C02 | 180.0° | 180.0° |
| BR5 | C04 | C03 | H1 | 0.1° | 0.0° |
| C04 | C03 | C02 | H1 | 180.0° | 179.9° |
| C04 | C03 | C02 | BR1 | 179.7° | 180.0° |
| C03 | C02 | C09 | H4 | 179.9° | 180.0° |
| BR1 | C02 | C03 | H1 | 0.3° | 0.1° |
| BR1 | C02 | C09 | H4 | 0.5° | 0.2° |
| H3 | C08 | C09 | H4 | 0.3° | 0.2° |
