A1I75
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.42Å | Aromatic |
| BR | C3 | sing | 1.89Å | 1.90Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C | N | sing | 1.39Å | 1.35Å | |
| C | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| N | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 118.8° | 118.5° |
| C2 | C1 | C | 118.8° | 119.1° |
| C2 | C1 | H1 | 120.6° | 120.4° |
| C1 | C2 | H2 | 120.6° | 120.8° |
| C2 | C3 | BR | 120.1° | 120.4° |
| C2 | C3 | C4 | 119.8° | 119.3° |
| C3 | C2 | H2 | 120.6° | 120.7° |
| C1 | C | N | 121.5° | 119.7° |
| C1 | C | N1 | 121.3° | 120.6° |
| C | C1 | H1 | 120.6° | 120.4° |
| BR | C3 | C4 | 120.1° | 120.3° |
| C3 | C4 | N1 | 122.8° | 120.8° |
| C3 | C4 | H3 | 118.6° | 119.5° |
| N | C | N1 | 117.2° | 119.7° |
| C | N | H4 | 109.5° | 120.0° |
| C | N | H5 | 109.5° | 120.0° |
| C | N1 | C4 | 118.5° | 121.7° |
| N1 | C4 | H3 | 118.6° | 119.6° |
| H4 | N | H5 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | BR | 176.4° | 180.0° |
| C1 | C2 | C3 | C4 | 1.6° | 0.0° |
| C2 | C1 | C | N | 175.5° | 179.8° |
| C2 | C1 | C | N1 | 1.6° | 0.0° |
| C3 | C2 | C1 | C | 0.0° | 0.0° |
| C2 | C3 | BR | C4 | 178.1° | 180.0° |
| C2 | C3 | C4 | N1 | 1.8° | 0.1° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C2 | C3 | C4 | H3 | 178.2° | 180.0° |
| C1 | C | N | N1 | 177.2° | 179.8° |
| C1 | C | N1 | C4 | 1.5° | 0.1° |
| C | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C | N | H4 | 177.3° | 0.0° |
| C1 | C | N | H5 | 57.3° | 180.0° |
| BR | C3 | C4 | N1 | 176.2° | 179.9° |
| BR | C3 | C2 | H2 | 3.6° | 0.0° |
| BR | C3 | C4 | H3 | 3.8° | 0.0° |
| C3 | C4 | N1 | C | 0.2° | 0.1° |
| C3 | C4 | N1 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | H2 | 178.4° | 180.0° |
| N | C | N1 | C4 | 175.7° | 179.7° |
| N | C | C1 | H1 | 4.5° | 0.1° |
| C | N | H4 | H5 | 120.0° | 180.0° |
| N1 | C | C1 | H1 | 178.4° | 179.8° |
| C | N1 | C4 | H3 | 179.8° | 180.0° |
| N1 | C | N | H4 | 0.0° | 179.8° |
| N1 | C | N | H5 | 120.0° | 0.2° |
| H1 | C1 | C2 | H2 | 0.0° | 0.3° |
