IJ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | trip | 1.14Å | 1.17Å | |
| C1 | C2 | sing | 1.47Å | 1.53Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.54Å | |
| C8 | CL1 | sing | 1.74Å | 1.72Å | |
| C2 | O1 | sing | 1.43Å | 1.45Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 167.3° | 180.0° |
| C1 | C2 | C3 | 112.0° | 109.5° |
| C1 | C2 | O1 | 107.0° | 109.5° |
| C1 | C2 | H1 | 103.9° | 109.5° |
| C6 | C5 | C4 | 120.5° | 120.0° |
| C5 | C6 | C7 | 119.7° | 120.0° |
| C6 | C5 | H4 | 119.8° | 120.0° |
| C5 | C6 | H5 | 120.2° | 120.0° |
| C5 | C4 | C3 | 122.8° | 120.0° |
| C5 | C4 | H3 | 118.6° | 120.0° |
| C4 | C5 | H4 | 119.8° | 119.9° |
| C6 | C7 | C8 | 119.4° | 120.0° |
| C7 | C6 | H5 | 120.1° | 120.0° |
| C6 | C7 | H6 | 120.3° | 120.0° |
| C4 | C3 | C8 | 114.0° | 120.0° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| C3 | C4 | H3 | 118.6° | 120.0° |
| C7 | C8 | C3 | 123.6° | 120.0° |
| C7 | C8 | CL1 | 113.9° | 120.0° |
| C8 | C7 | H6 | 120.3° | 120.0° |
| C8 | C3 | C2 | 125.8° | 120.0° |
| C3 | C8 | CL1 | 122.5° | 120.0° |
| C3 | C2 | O1 | 123.5° | 109.5° |
| C3 | C2 | H1 | 103.8° | 109.4° |
| O1 | C2 | H1 | 104.7° | 109.5° |
| C2 | O1 | H2 | 109.5° | 114.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C3 | 135.9° | 139.4° |
| N1 | C1 | C2 | O1 | 85.9° | 19.4° |
| N1 | C1 | C2 | H1 | 24.5° | 100.7° |
| C1 | C2 | C3 | C4 | 87.0° | 95.3° |
| C1 | C2 | C3 | C8 | 88.9° | 85.0° |
| C1 | C2 | C3 | O1 | 130.2° | 120.0° |
| C1 | C2 | C3 | H1 | 111.4° | 120.0° |
| C1 | C2 | O1 | H1 | 109.9° | 120.0° |
| C1 | C2 | O1 | H2 | 180.0° | 60.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.1° | 0.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C4 | H3 | 178.9° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | C8 | 2.3° | 0.0° |
| C5 | C4 | C3 | C2 | 178.7° | 179.8° |
| C4 | C5 | C6 | H5 | 179.8° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C3 | 1.4° | 0.0° |
| C6 | C7 | C8 | CL1 | 177.2° | 179.7° |
| C7 | C6 | C5 | H4 | 179.8° | 180.0° |
| C4 | C3 | C8 | C7 | 2.5° | 0.0° |
| C4 | C3 | C8 | C2 | 176.1° | 179.8° |
| C4 | C3 | C8 | CL1 | 176.0° | 179.7° |
| C4 | C3 | C2 | O1 | 43.1° | 24.7° |
| C4 | C3 | C2 | H1 | 161.6° | 144.7° |
| C3 | C4 | C5 | H4 | 178.9° | 180.0° |
| C7 | C8 | C3 | CL1 | 178.5° | 179.7° |
| C7 | C8 | C3 | C2 | 178.6° | 179.7° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C8 | C3 | C2 | O1 | 140.9° | 155.0° |
| C8 | C3 | C2 | H1 | 22.5° | 35.0° |
| C8 | C3 | C4 | H3 | 177.7° | 179.9° |
| C3 | C8 | C7 | H6 | 178.6° | 179.9° |
| C2 | C3 | C8 | CL1 | 0.1° | 0.0° |
| C3 | C2 | O1 | H1 | 118.0° | 120.0° |
| C3 | C2 | O1 | H2 | 47.8° | 60.0° |
| C2 | C3 | C4 | H3 | 1.3° | 0.3° |
| CL1 | C8 | C7 | H6 | 2.8° | 0.4° |
| H1 | C2 | O1 | H2 | 70.1° | 180.0° |
| H3 | C4 | C5 | H4 | 1.1° | 0.1° |
| H4 | C5 | C6 | H5 | 0.2° | 0.0° |
| H5 | C6 | C7 | H6 | 0.0° | 0.1° |
