W9I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C4 | sing | 1.89Å | 1.88Å | |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | N | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | C | sing | 1.39Å | 1.37Å | Aromatic |
| N | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.40Å | |
| N1 | N2 | sing | 1.37Å | 1.39Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 1.01Å | 1.00Å | |
| N2 | H3 | sing | 1.01Å | 1.00Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C4 | C3 | 118.5° | 120.3° |
| BR | C4 | C | 119.6° | 120.3° |
| C4 | C3 | N | 122.5° | 120.8° |
| C3 | C4 | C | 121.8° | 119.3° |
| C4 | C3 | H5 | 118.8° | 119.6° |
| C3 | N | C2 | 116.3° | 121.6° |
| N | C3 | H5 | 118.8° | 119.6° |
| C4 | C | C1 | 117.3° | 118.5° |
| C4 | C | H6 | 121.4° | 120.8° |
| N | C2 | C1 | 124.0° | 120.6° |
| N | C2 | N1 | 114.2° | 119.7° |
| C | C1 | C2 | 118.2° | 119.1° |
| C | C1 | H4 | 120.9° | 120.4° |
| C1 | C | H6 | 121.3° | 120.8° |
| C1 | C2 | N1 | 121.9° | 119.6° |
| C2 | C1 | H4 | 120.9° | 120.5° |
| C2 | N1 | N2 | 115.4° | 120.0° |
| C2 | N1 | H1 | 108.0° | 120.1° |
| N2 | N1 | H1 | 107.9° | 120.0° |
| N1 | N2 | H2 | 109.5° | 110.9° |
| N1 | N2 | H3 | 109.4° | 111.0° |
| H2 | N2 | H3 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C4 | C3 | C | 175.3° | 179.9° |
| BR | C4 | C3 | N | 173.8° | 179.7° |
| BR | C4 | C | C1 | 173.9° | 180.0° |
| BR | C4 | C3 | H5 | 6.1° | 0.0° |
| BR | C4 | C | H6 | 6.1° | 0.0° |
| C4 | C3 | N | H5 | 180.0° | 179.7° |
| C4 | C3 | N | C2 | 0.4° | 0.2° |
| C3 | C4 | C | C1 | 1.4° | 0.0° |
| C3 | C4 | C | H6 | 178.6° | 180.0° |
| N | C3 | C4 | C | 1.5° | 0.2° |
| C3 | N | C2 | C1 | 0.6° | 0.0° |
| C3 | N | C2 | N1 | 179.1° | 180.0° |
| C4 | C | C1 | H6 | 180.0° | 180.0° |
| C4 | C | C1 | C2 | 0.4° | 0.3° |
| C4 | C | C1 | H4 | 179.6° | 180.0° |
| C | C4 | C3 | H5 | 178.5° | 180.0° |
| N | C2 | C1 | C | 0.6° | 0.3° |
| N | C2 | C1 | N1 | 179.7° | 179.9° |
| N | C2 | N1 | N2 | 31.0° | 0.1° |
| N | C2 | N1 | H1 | 89.9° | 179.8° |
| N | C2 | C1 | H4 | 179.4° | 180.0° |
| C2 | N | C3 | H5 | 179.6° | 180.0° |
| C | C1 | C2 | H4 | 180.0° | 179.7° |
| C | C1 | C2 | N1 | 179.1° | 179.8° |
| C1 | C2 | N1 | N2 | 148.7° | 180.0° |
| C1 | C2 | N1 | H1 | 90.4° | 0.3° |
| C2 | C1 | C | H6 | 179.6° | 179.7° |
| C2 | N1 | N2 | H1 | 120.9° | 179.7° |
| C2 | N1 | N2 | H2 | 180.0° | 56.4° |
| C2 | N1 | N2 | H3 | 60.0° | 179.7° |
| N1 | C2 | C1 | H4 | 0.9° | 0.0° |
| N1 | N2 | H2 | H3 | 120.0° | 123.9° |
| H1 | N1 | N2 | H2 | 59.1° | 123.9° |
| H1 | N1 | N2 | H3 | 179.1° | 0.1° |
| H4 | C1 | C | H6 | 0.4° | 0.0° |
