IWU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N3 | sing | 1.40Å | 1.34Å | Aromatic |
| N2 | C3 | sing | 1.37Å | 1.34Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.31Å | Aromatic |
| N1 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| N4 | C4 | sing | 1.35Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | BR1 | sing | 1.89Å | 1.89Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | N2 | C3 | 108.8° | 106.7° |
| N2 | N3 | N4 | 109.5° | 109.5° |
| N3 | N2 | H3 | 125.6° | 126.6° |
| N2 | C3 | N1 | 127.4° | 133.6° |
| N2 | C3 | C4 | 106.7° | 105.9° |
| C3 | N2 | H3 | 125.6° | 126.6° |
| N3 | N4 | C4 | 108.1° | 110.1° |
| C3 | N1 | C2 | 115.1° | 121.6° |
| N1 | C3 | C4 | 125.9° | 120.5° |
| N1 | C2 | C1 | 122.5° | 121.4° |
| N1 | C2 | H1 | 118.8° | 119.3° |
| C3 | C4 | N4 | 106.9° | 107.8° |
| C3 | C4 | C5 | 119.0° | 118.9° |
| C2 | C1 | C5 | 122.0° | 119.6° |
| C2 | C1 | BR1 | 117.4° | 120.2° |
| C1 | C2 | H1 | 118.7° | 119.4° |
| N4 | C4 | C5 | 134.1° | 133.3° |
| C4 | C5 | C1 | 115.4° | 118.2° |
| C4 | C5 | H2 | 122.3° | 120.9° |
| C5 | C1 | BR1 | 120.5° | 120.2° |
| C1 | C5 | H2 | 122.3° | 120.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | N2 | C3 | H3 | 180.0° | 179.5° |
| N3 | N2 | C3 | N1 | 179.8° | 179.3° |
| N3 | N2 | C3 | C4 | 0.1° | 0.0° |
| N2 | N3 | N4 | C4 | 1.0° | 0.9° |
| C3 | N2 | N3 | N4 | 0.7° | 0.6° |
| N2 | C3 | N1 | C4 | 179.8° | 179.2° |
| N2 | C3 | N1 | C2 | 180.0° | 179.6° |
| N2 | C3 | C4 | N4 | 0.5° | 0.5° |
| N2 | C3 | C4 | C5 | 179.8° | 180.0° |
| N3 | N4 | C4 | C3 | 0.9° | 0.9° |
| N3 | N4 | C4 | C5 | 179.9° | 179.7° |
| N4 | N3 | N2 | H3 | 179.3° | 180.0° |
| C3 | N1 | C2 | C1 | 0.2° | 0.0° |
| N1 | C3 | C4 | N4 | 179.6° | 180.0° |
| N1 | C3 | C4 | C5 | 0.3° | 0.6° |
| C3 | N1 | C2 | H1 | 179.8° | 180.0° |
| N1 | C3 | N2 | H3 | 0.2° | 0.2° |
| C2 | N1 | C3 | C4 | 0.2° | 0.3° |
| N1 | C2 | C1 | H1 | 180.0° | 180.0° |
| N1 | C2 | C1 | C5 | 0.3° | 0.0° |
| N1 | C2 | C1 | BR1 | 179.6° | 179.8° |
| C3 | C4 | N4 | C5 | 179.2° | 179.4° |
| C3 | C4 | C5 | C1 | 0.4° | 0.5° |
| C3 | C4 | C5 | H2 | 179.6° | 179.4° |
| C4 | C3 | N2 | H3 | 179.9° | 179.5° |
| C2 | C1 | C5 | C4 | 0.4° | 0.2° |
| C2 | C1 | C5 | BR1 | 179.2° | 179.8° |
| C2 | C1 | C5 | H2 | 179.5° | 179.7° |
| N4 | C4 | C5 | C1 | 179.5° | 179.8° |
| N4 | C4 | C5 | H2 | 0.5° | 0.1° |
| C4 | C5 | C1 | H2 | 180.0° | 179.9° |
| C4 | C5 | C1 | BR1 | 179.7° | 180.0° |
| C5 | C1 | C2 | H1 | 179.6° | 180.0° |
| BR1 | C1 | C2 | H1 | 0.4° | 0.3° |
| BR1 | C1 | C5 | H2 | 0.3° | 0.1° |
