A1I7K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C5 | sing | 1.43Å | 1.44Å | |
| O | C2 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.54Å | 1.50Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| BR | C | sing | 1.89Å | 1.90Å | |
| C4 | N | sing | 1.47Å | 1.46Å | |
| C | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | N | sing | 1.40Å | 1.37Å | |
| C3 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | O | C2 | 112.3° | 117.6° |
| O | C5 | C4 | 111.4° | 108.7° |
| O | C5 | H5 | 109.0° | 109.6° |
| O | C5 | H6 | 109.0° | 109.6° |
| O | C2 | C1 | 117.2° | 119.9° |
| O | C2 | C3 | 123.5° | 121.1° |
| C2 | C1 | C | 117.4° | 118.5° |
| C1 | C2 | C3 | 119.3° | 119.0° |
| C2 | C1 | H2 | 121.3° | 120.8° |
| C1 | C | BR | 119.1° | 120.3° |
| C1 | C | C6 | 120.7° | 119.4° |
| C | C1 | H2 | 121.3° | 120.7° |
| C5 | C4 | N | 112.3° | 107.7° |
| C5 | C4 | H3 | 108.8° | 109.8° |
| C5 | C4 | H4 | 108.8° | 109.9° |
| C4 | C5 | H5 | 109.0° | 109.4° |
| C4 | C5 | H6 | 109.0° | 109.8° |
| C2 | C3 | N | 118.6° | 119.5° |
| C2 | C3 | N1 | 122.6° | 120.6° |
| BR | C | C6 | 120.2° | 120.3° |
| C4 | N | C3 | 119.8° | 117.8° |
| C4 | N | H1 | 106.8° | 121.2° |
| N | C4 | H3 | 108.7° | 109.8° |
| N | C4 | H4 | 108.8° | 109.8° |
| C | C6 | N1 | 122.5° | 121.0° |
| C | C6 | H7 | 118.8° | 119.5° |
| N | C3 | N1 | 118.8° | 119.9° |
| C3 | N | H1 | 106.8° | 121.1° |
| C3 | N1 | C6 | 117.4° | 121.6° |
| N1 | C6 | H7 | 118.7° | 119.5° |
| H3 | C4 | H4 | 109.5° | 109.8° |
| H5 | C5 | H6 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | O | C2 | C1 | 151.3° | 160.2° |
| O | C5 | C4 | H5 | 120.3° | 119.6° |
| O | C5 | C4 | H6 | 120.3° | 119.9° |
| C5 | O | C2 | C3 | 29.4° | 20.1° |
| O | C5 | C4 | N | 49.6° | 58.2° |
| O | C5 | C4 | H3 | 70.8° | 177.7° |
| O | C5 | C4 | H4 | 170.0° | 61.4° |
| O | C5 | H5 | H6 | 119.1° | 120.4° |
| O | C2 | C1 | C3 | 179.3° | 179.7° |
| O | C2 | C1 | C | 178.6° | 179.9° |
| C2 | O | C5 | C4 | 51.8° | 49.2° |
| O | C2 | C3 | N | 2.7° | 0.3° |
| O | C2 | C3 | N1 | 177.8° | 179.8° |
| O | C2 | C1 | H2 | 1.4° | 0.1° |
| C2 | O | C5 | H5 | 172.1° | 168.7° |
| C2 | O | C5 | H6 | 68.5° | 70.8° |
| C2 | C1 | C | H2 | 180.0° | 179.7° |
| C2 | C1 | C | BR | 178.4° | 179.7° |
| C2 | C1 | C | C6 | 0.5° | 0.5° |
| C1 | C2 | C3 | N | 178.1° | 180.0° |
| C1 | C2 | C3 | N1 | 1.4° | 0.1° |
| C | C1 | C2 | C3 | 0.7° | 0.4° |
| C1 | C | BR | C6 | 179.0° | 179.8° |
| C1 | C | C6 | N1 | 1.1° | 0.3° |
| C1 | C | C6 | H7 | 178.9° | 179.9° |
| C5 | C4 | N | H3 | 120.4° | 119.5° |
| C5 | C4 | N | H4 | 120.4° | 119.6° |
| C5 | C4 | N | C3 | 24.0° | 42.1° |
| C5 | C4 | N | H1 | 145.4° | 137.7° |
| C5 | C4 | H3 | H4 | 118.7° | 121.0° |
| C4 | C5 | H5 | H6 | 119.1° | 120.5° |
| C2 | C3 | N | C4 | 0.5° | 13.8° |
| C2 | C3 | N | N1 | 179.5° | 179.9° |
| C2 | C3 | N1 | C6 | 0.8° | 0.1° |
| C2 | C3 | N | H1 | 121.9° | 166.0° |
| C3 | C2 | C1 | H2 | 179.4° | 179.9° |
| BR | C | C6 | N1 | 177.8° | 179.9° |
| BR | C | C1 | H2 | 1.6° | 0.0° |
| BR | C | C6 | H7 | 2.2° | 0.2° |
| C4 | N | C3 | H1 | 121.4° | 179.8° |
| C4 | N | C3 | N1 | 179.9° | 166.3° |
| N | C4 | H3 | H4 | 118.7° | 120.8° |
| N | C4 | C5 | H5 | 169.9° | 177.8° |
| N | C4 | C5 | H6 | 70.7° | 61.7° |
| C | C6 | N1 | C3 | 0.4° | 0.0° |
| C | C6 | N1 | H7 | 180.0° | 179.8° |
| C6 | C | C1 | H2 | 179.5° | 179.8° |
| N | C3 | N1 | C6 | 178.6° | 179.8° |
| C3 | N | C4 | H3 | 96.5° | 161.7° |
| C3 | N | C4 | H4 | 144.4° | 77.5° |
| N1 | C3 | N | H1 | 58.7° | 13.9° |
| C3 | N1 | C6 | H7 | 179.6° | 179.8° |
| H1 | N | C4 | H3 | 25.0° | 18.2° |
| H1 | N | C4 | H4 | 94.2° | 102.7° |
| H3 | C4 | C5 | H5 | 49.5° | 62.7° |
| H3 | C4 | C5 | H6 | 168.9° | 57.8° |
| H4 | C4 | C5 | H5 | 69.7° | 58.2° |
| H4 | C4 | C5 | H6 | 49.8° | 178.7° |
