QWW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N03 | N02 | doub | 1.29Å | 1.36Å | Aromatic |
| N03 | C04 | sing | 1.35Å | 1.37Å | Aromatic |
| N05 | C04 | doub | 1.33Å | 1.36Å | Aromatic |
| N05 | C06 | sing | 1.31Å | 1.31Å | Aromatic |
| N02 | N01 | sing | 1.29Å | 1.36Å | Aromatic |
| C04 | C12 | sing | 1.41Å | 1.36Å | Aromatic |
| BR3 | C06 | sing | 1.89Å | 1.91Å | |
| C06 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| N01 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
| C12 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C08 | BR2 | sing | 1.89Å | 1.92Å | |
| C10 | BR1 | sing | 1.89Å | 1.91Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | N03 | C04 | 108.4° | 109.4° |
| N03 | N02 | N01 | 107.6° | 111.7° |
| N03 | C04 | N05 | 129.6° | 134.5° |
| N03 | C04 | C12 | 107.6° | 105.4° |
| C04 | N05 | C06 | 118.9° | 121.5° |
| N05 | C04 | C12 | 122.7° | 120.1° |
| N05 | C06 | BR3 | 121.0° | 119.3° |
| N05 | C06 | C08 | 122.6° | 121.4° |
| N02 | N01 | C12 | 108.3° | 108.1° |
| N02 | N01 | H011 | 125.9° | 126.0° |
| C04 | C12 | N01 | 108.1° | 105.4° |
| C04 | C12 | C10 | 117.3° | 119.3° |
| BR3 | C06 | C08 | 116.3° | 119.3° |
| C06 | C08 | C10 | 118.1° | 119.5° |
| C06 | C08 | BR2 | 121.2° | 120.2° |
| N01 | C12 | C10 | 134.7° | 135.2° |
| C12 | N01 | H011 | 125.9° | 125.9° |
| C12 | C10 | C08 | 120.3° | 118.1° |
| C12 | C10 | BR1 | 118.4° | 120.9° |
| C10 | C08 | BR2 | 120.5° | 120.2° |
| C08 | C10 | BR1 | 121.3° | 121.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | N03 | C04 | N05 | 176.4° | 179.7° |
| N02 | N03 | C04 | C12 | 0.5° | 0.1° |
| N03 | N02 | N01 | C12 | 1.6° | 0.0° |
| N03 | N02 | N01 | H011 | 178.4° | 179.9° |
| N03 | C04 | N05 | C12 | 176.6° | 179.6° |
| N03 | C04 | N05 | C06 | 179.4° | 179.7° |
| C04 | N03 | N02 | N01 | 1.3° | 0.0° |
| N03 | C04 | C12 | N01 | 0.5° | 0.1° |
| N03 | C04 | C12 | C10 | 178.4° | 180.0° |
| C04 | N05 | C06 | BR3 | 175.5° | 179.8° |
| C04 | N05 | C06 | C08 | 3.0° | 0.0° |
| N05 | C04 | C12 | N01 | 177.7° | 179.8° |
| N05 | C04 | C12 | C10 | 1.1° | 0.3° |
| C06 | N05 | C04 | C12 | 2.8° | 0.0° |
| N05 | C06 | BR3 | C08 | 178.5° | 179.7° |
| N05 | C06 | C08 | C10 | 1.4° | 0.3° |
| N05 | C06 | C08 | BR2 | 177.7° | 180.0° |
| N02 | N01 | C12 | C04 | 1.3° | 0.0° |
| N02 | N01 | C12 | H011 | 180.0° | 179.9° |
| N02 | N01 | C12 | C10 | 177.3° | 180.0° |
| C04 | C12 | N01 | C10 | 178.5° | 179.9° |
| C04 | C12 | C10 | C08 | 0.4° | 0.5° |
| C04 | C12 | C10 | BR1 | 179.2° | 180.0° |
| C04 | C12 | N01 | H011 | 178.7° | 179.9° |
| BR3 | C06 | C08 | C10 | 177.1° | 180.0° |
| BR3 | C06 | C08 | BR2 | 0.8° | 0.2° |
| C06 | C08 | C10 | C12 | 0.3° | 0.5° |
| C06 | C08 | C10 | BR2 | 176.3° | 179.7° |
| C06 | C08 | C10 | BR1 | 179.3° | 180.0° |
| N01 | C12 | C10 | C08 | 178.9° | 179.6° |
| N01 | C12 | C10 | BR1 | 0.8° | 0.1° |
| C12 | C10 | C08 | BR1 | 179.6° | 179.5° |
| C12 | C10 | C08 | BR2 | 176.0° | 179.8° |
| C10 | C12 | N01 | H011 | 2.7° | 0.2° |
| BR2 | C08 | C10 | BR1 | 4.3° | 0.3° |
