BYZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C3 | doub | 1.31Å | 1.36Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C5 | sing | 1.35Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.38Å | Aromatic |
| C4 | BR4 | sing | 1.89Å | 2.00Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N2 | N1 | 109.6° | 108.2° |
| N2 | C3 | C4 | 103.3° | 108.2° |
| N2 | C3 | H3 | 128.4° | 125.9° |
| N2 | N1 | C5 | 109.1° | 107.9° |
| N2 | N1 | H2 | 125.4° | 126.0° |
| C3 | C4 | C5 | 114.4° | 107.9° |
| C3 | C4 | BR4 | 122.8° | 126.1° |
| C4 | C3 | H3 | 128.3° | 125.9° |
| N1 | C5 | C4 | 103.6° | 107.8° |
| N1 | C5 | H1 | 128.2° | 126.1° |
| C5 | N1 | H2 | 125.4° | 126.1° |
| C5 | C4 | BR4 | 122.8° | 126.0° |
| C4 | C5 | H1 | 128.2° | 126.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C3 | N2 | N1 | C5 | 0.1° | 0.2° |
| N2 | C3 | C4 | C5 | 0.1° | 0.4° |
| N2 | C3 | C4 | BR4 | 180.0° | 179.9° |
| C3 | N2 | N1 | H2 | 179.9° | 179.8° |
| N1 | N2 | C3 | C4 | 0.1° | 0.3° |
| N2 | N1 | C5 | H2 | 180.0° | 180.0° |
| N2 | N1 | C5 | C4 | 0.1° | 0.0° |
| N2 | N1 | C5 | H1 | 179.9° | 180.0° |
| N1 | N2 | C3 | H3 | 179.9° | 179.9° |
| C3 | C4 | C5 | N1 | 0.0° | 0.2° |
| C3 | C4 | C5 | BR4 | 179.9° | 179.7° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| N1 | C5 | C4 | H1 | 180.0° | 179.9° |
| N1 | C5 | C4 | BR4 | 180.0° | 180.0° |
| C4 | C5 | N1 | H2 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 179.9° | 179.9° |
| BR4 | C4 | C5 | H1 | 0.1° | 0.1° |
| BR4 | C4 | C3 | H3 | 0.0° | 0.2° |
| H1 | C5 | N1 | H2 | 0.1° | 0.1° |
