7ZX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.30Å | 1.29Å | Aromatic |
| N1 | O1 | sing | 1.21Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | BR1 | sing | 1.89Å | 1.87Å | |
| C1 | C3 | doub | 1.36Å | 1.33Å | Aromatic |
| O1 | C3 | sing | 1.34Å | 1.33Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | O1 | 106.5° | 111.6° |
| N1 | C2 | C1 | 108.6° | 106.4° |
| N1 | C2 | H2 | 125.7° | 126.9° |
| N1 | O1 | C3 | 109.1° | 111.6° |
| C2 | C1 | BR1 | 126.3° | 128.0° |
| C2 | C1 | C3 | 109.2° | 104.0° |
| C1 | C2 | H2 | 125.7° | 126.8° |
| BR1 | C1 | C3 | 124.5° | 128.0° |
| C1 | C3 | O1 | 106.6° | 106.4° |
| C1 | C3 | H1 | 126.7° | 126.7° |
| O1 | C3 | H1 | 126.7° | 126.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C1 | H2 | 180.0° | 180.0° |
| N1 | C2 | C1 | BR1 | 180.0° | 180.0° |
| N1 | C2 | C1 | C3 | 0.8° | 0.0° |
| C2 | N1 | O1 | C3 | 0.6° | 0.0° |
| O1 | N1 | C2 | C1 | 0.8° | 0.0° |
| N1 | O1 | C3 | C1 | 0.2° | 0.0° |
| N1 | O1 | C3 | H1 | 179.8° | 180.0° |
| O1 | N1 | C2 | H2 | 179.2° | 180.0° |
| C2 | C1 | BR1 | C3 | 179.2° | 180.0° |
| C2 | C1 | C3 | O1 | 0.3° | 0.0° |
| C2 | C1 | C3 | H1 | 179.7° | 180.0° |
| BR1 | C1 | C3 | O1 | 179.6° | 180.0° |
| BR1 | C1 | C3 | H1 | 0.4° | 0.0° |
| BR1 | C1 | C2 | H2 | 0.0° | 0.0° |
| C1 | C3 | O1 | H1 | 180.0° | 180.0° |
| C3 | C1 | C2 | H2 | 179.2° | 180.0° |
