PWL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N5 | sing | 1.37Å | 1.36Å | Aromatic |
| C6 | C7 | doub | 1.34Å | 1.35Å | Aromatic |
| N5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.46Å | 1.46Å | Aromatic |
| C4 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N9 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| N9 | C10 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | BR1 | sing | 1.89Å | 1.87Å | |
| C10 | N11 | sing | 1.39Å | 1.40Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| N5 | H4 | sing | 0.97Å | 1.00Å | |
| N11 | H5 | sing | 0.97Å | 1.00Å | |
| N11 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C6 | C7 | 110.1° | 109.9° |
| C6 | N5 | C4 | 109.4° | 109.8° |
| N5 | C6 | H2 | 124.9° | 125.1° |
| C6 | N5 | H4 | 125.3° | 125.1° |
| C6 | C7 | C8 | 107.0° | 107.1° |
| C7 | C6 | H2 | 124.9° | 125.0° |
| C6 | C7 | H3 | 126.5° | 126.5° |
| N5 | C4 | C8 | 108.1° | 107.3° |
| N5 | C4 | C3 | 133.1° | 133.6° |
| C4 | N5 | H4 | 125.3° | 125.1° |
| C7 | C8 | C4 | 105.4° | 105.9° |
| C7 | C8 | N9 | 134.9° | 133.7° |
| C8 | C7 | H3 | 126.5° | 126.4° |
| C8 | C4 | C3 | 118.8° | 119.1° |
| C4 | C8 | N9 | 119.8° | 120.4° |
| C4 | C3 | C2 | 118.6° | 118.4° |
| C4 | C3 | H1 | 120.7° | 120.7° |
| C8 | N9 | C10 | 123.6° | 121.4° |
| C3 | C2 | C10 | 121.3° | 119.6° |
| C3 | C2 | BR1 | 116.3° | 120.2° |
| C2 | C3 | H1 | 120.7° | 120.9° |
| N9 | C10 | C2 | 118.0° | 121.0° |
| N9 | C10 | N11 | 120.0° | 119.5° |
| C10 | C2 | BR1 | 122.5° | 120.2° |
| C2 | C10 | N11 | 122.0° | 119.5° |
| C10 | N11 | H5 | 109.5° | 120.0° |
| C10 | N11 | H6 | 109.5° | 120.0° |
| H5 | N11 | H6 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C6 | N5 | C4 | H4 | 180.0° | 180.0° |
| N5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C6 | N5 | C4 | C8 | 0.1° | 0.0° |
| C6 | N5 | C4 | C3 | 179.4° | 180.0° |
| N5 | C6 | C7 | H3 | 179.4° | 180.0° |
| C7 | C6 | N5 | C4 | 0.5° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | C4 | 0.5° | 0.0° |
| C6 | C7 | C8 | N9 | 179.7° | 180.0° |
| C7 | C6 | N5 | H4 | 179.5° | 180.0° |
| N5 | C4 | C8 | C7 | 0.2° | 0.0° |
| N5 | C4 | C8 | C3 | 179.6° | 180.0° |
| N5 | C4 | C8 | N9 | 180.0° | 180.0° |
| N5 | C4 | C3 | C2 | 179.1° | 180.0° |
| N5 | C4 | C3 | H1 | 0.9° | 0.1° |
| C4 | N5 | C6 | H2 | 179.5° | 180.0° |
| C7 | C8 | C4 | N9 | 179.8° | 180.0° |
| C7 | C8 | C4 | C3 | 179.8° | 180.0° |
| C7 | C8 | N9 | C10 | 179.1° | 180.0° |
| C8 | C7 | C6 | H2 | 179.4° | 180.0° |
| C8 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C8 | N9 | C10 | 1.1° | 0.0° |
| C8 | C4 | C3 | H1 | 179.7° | 180.0° |
| C4 | C8 | C7 | H3 | 179.5° | 180.0° |
| C8 | C4 | N5 | H4 | 179.9° | 180.0° |
| C3 | C4 | C8 | N9 | 0.4° | 0.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C10 | 0.4° | 0.0° |
| C4 | C3 | C2 | BR1 | 179.6° | 179.7° |
| C3 | C4 | N5 | H4 | 0.6° | 0.0° |
| C8 | N9 | C10 | C2 | 1.1° | 0.0° |
| C8 | N9 | C10 | N11 | 179.5° | 179.8° |
| N9 | C8 | C7 | H3 | 0.2° | 0.0° |
| C3 | C2 | C10 | N9 | 0.3° | 0.0° |
| C3 | C2 | C10 | BR1 | 180.0° | 179.7° |
| C3 | C2 | C10 | N11 | 179.7° | 179.8° |
| N9 | C10 | C2 | N11 | 179.4° | 179.8° |
| N9 | C10 | C2 | BR1 | 179.7° | 179.7° |
| N9 | C10 | N11 | H5 | 0.0° | 179.7° |
| N9 | C10 | N11 | H6 | 120.0° | 0.2° |
| C10 | C2 | C3 | H1 | 179.6° | 180.0° |
| C2 | C10 | N11 | H5 | 179.4° | 0.1° |
| C2 | C10 | N11 | H6 | 60.6° | 180.0° |
| BR1 | C2 | C10 | N11 | 0.3° | 0.0° |
| BR1 | C2 | C3 | H1 | 0.4° | 0.2° |
| C10 | N11 | H5 | H6 | 120.0° | 179.9° |
| H2 | C6 | C7 | H3 | 0.6° | 0.0° |
| H2 | C6 | N5 | H4 | 0.5° | 0.1° |
