8YX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.40Å | 1.45Å | |
| C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| O10 | C09 | sing | 1.36Å | 1.40Å | |
| C09 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | BR1 | sing | 1.89Å | 1.93Å | |
| C04 | C06 | doub | 1.38Å | 1.37Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.36Å | Aromatic |
| C07 | BR2 | sing | 1.89Å | 1.94Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| O10 | H101 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 118.9° | 120.1° |
| N01 | C02 | C09 | 121.5° | 120.1° |
| C02 | N01 | H011 | 109.5° | 120.0° |
| C02 | N01 | H012 | 109.5° | 120.0° |
| C03 | C02 | C09 | 119.6° | 119.9° |
| C02 | C03 | C04 | 118.7° | 120.0° |
| C02 | C03 | H031 | 120.6° | 120.0° |
| C02 | C09 | O10 | 121.4° | 120.1° |
| C02 | C09 | C07 | 119.9° | 119.8° |
| C03 | C04 | BR1 | 124.2° | 119.9° |
| C03 | C04 | C06 | 121.3° | 120.2° |
| C04 | C03 | H031 | 120.6° | 120.0° |
| O10 | C09 | C07 | 118.6° | 120.1° |
| C09 | O10 | H101 | 109.5° | 114.0° |
| C09 | C07 | C06 | 119.9° | 120.1° |
| C09 | C07 | BR2 | 124.6° | 120.0° |
| BR1 | C04 | C06 | 114.6° | 119.9° |
| C04 | C06 | C07 | 120.5° | 120.1° |
| C04 | C06 | H061 | 119.7° | 119.9° |
| C06 | C07 | BR2 | 115.5° | 120.0° |
| C07 | C06 | H061 | 119.8° | 120.0° |
| H011 | N01 | H012 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | C09 | 179.9° | 179.7° |
| N01 | C02 | C03 | C04 | 179.8° | 179.7° |
| N01 | C02 | C09 | O10 | 0.1° | 0.3° |
| N01 | C02 | C09 | C07 | 179.6° | 179.7° |
| N01 | C02 | C03 | H031 | 0.2° | 0.3° |
| C02 | N01 | H011 | H012 | 120.0° | 179.9° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C03 | C02 | C09 | O10 | 180.0° | 180.0° |
| C03 | C02 | C09 | C07 | 0.3° | 0.0° |
| C02 | C03 | C04 | BR1 | 179.4° | 180.0° |
| C02 | C03 | C04 | C06 | 0.1° | 0.0° |
| C03 | C02 | N01 | H011 | 180.0° | 0.0° |
| C03 | C02 | N01 | H012 | 60.0° | 179.9° |
| C09 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | C09 | O10 | C07 | 179.7° | 180.0° |
| C02 | C09 | C07 | C06 | 0.4° | 0.0° |
| C02 | C09 | C07 | BR2 | 180.0° | 180.0° |
| C09 | C02 | C03 | H031 | 179.9° | 180.0° |
| C09 | C02 | N01 | H011 | 0.1° | 179.7° |
| C09 | C02 | N01 | H012 | 120.0° | 0.3° |
| C02 | C09 | O10 | H101 | 180.0° | 90.0° |
| C03 | C04 | BR1 | C06 | 179.5° | 179.9° |
| C03 | C04 | C06 | C07 | 0.2° | 0.0° |
| C03 | C04 | C06 | H061 | 179.8° | 179.9° |
| O10 | C09 | C07 | C06 | 179.9° | 179.9° |
| O10 | C09 | C07 | BR2 | 0.3° | 0.0° |
| C09 | C07 | C06 | C04 | 0.4° | 0.0° |
| C09 | C07 | C06 | BR2 | 179.6° | 180.0° |
| C09 | C07 | C06 | H061 | 179.6° | 179.9° |
| C07 | C09 | O10 | H101 | 0.3° | 90.0° |
| BR1 | C04 | C06 | C07 | 179.3° | 179.9° |
| BR1 | C04 | C03 | H031 | 0.6° | 0.1° |
| BR1 | C04 | C06 | H061 | 0.7° | 0.0° |
| C04 | C06 | C07 | H061 | 180.0° | 179.9° |
| C04 | C06 | C07 | BR2 | 179.9° | 180.0° |
| C06 | C04 | C03 | H031 | 180.0° | 180.0° |
| BR2 | C07 | C06 | H061 | 0.1° | 0.1° |
