IJL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I1 | C5 | sing | 2.10Å | 2.07Å | |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.48Å | |
| N1 | C1 | sing | 1.35Å | 1.32Å | |
| C1 | O1 | doub | 1.22Å | 1.25Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I1 | C5 | C4 | 121.4° | 119.9° |
| I1 | C5 | C6 | 115.4° | 119.9° |
| C5 | C4 | C3 | 117.3° | 120.1° |
| C4 | C5 | C6 | 123.2° | 120.3° |
| C5 | C4 | H1 | 121.4° | 119.9° |
| C4 | C3 | C2 | 120.5° | 119.8° |
| C3 | C4 | H1 | 121.4° | 120.0° |
| C4 | C3 | H6 | 119.7° | 120.1° |
| C5 | C6 | C7 | 119.5° | 120.1° |
| C5 | C6 | H2 | 120.2° | 120.0° |
| C3 | C2 | C7 | 120.2° | 119.8° |
| C3 | C2 | C1 | 123.2° | 120.1° |
| C2 | C3 | H6 | 119.8° | 120.1° |
| C6 | C7 | C2 | 119.3° | 119.8° |
| C7 | C6 | H2 | 120.3° | 119.9° |
| C6 | C7 | H3 | 120.3° | 120.0° |
| C7 | C2 | C1 | 116.6° | 120.1° |
| C2 | C7 | H3 | 120.3° | 120.1° |
| C2 | C1 | N1 | 116.4° | 120.0° |
| C2 | C1 | O1 | 119.7° | 120.0° |
| N1 | C1 | O1 | 123.8° | 120.0° |
| C1 | N1 | H4 | 120.0° | 120.0° |
| C1 | N1 | H5 | 120.0° | 120.0° |
| H4 | N1 | H5 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I1 | C5 | C4 | C6 | 179.0° | 180.0° |
| I1 | C5 | C4 | C3 | 178.0° | 180.0° |
| I1 | C5 | C6 | C7 | 179.2° | 180.0° |
| I1 | C5 | C4 | H1 | 2.0° | 0.2° |
| I1 | C5 | C6 | H2 | 0.8° | 0.1° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 1.9° | 0.1° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H2 | 179.9° | 179.9° |
| C5 | C4 | C3 | H6 | 178.1° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | C3 | C2 | H6 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 1.8° | 0.1° |
| C4 | C3 | C2 | C1 | 179.4° | 180.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.3° | 0.0° |
| C6 | C5 | C4 | H1 | 179.0° | 179.8° |
| C5 | C6 | C7 | H3 | 179.7° | 179.9° |
| C3 | C2 | C7 | C6 | 0.6° | 0.0° |
| C3 | C2 | C7 | C1 | 178.9° | 180.0° |
| C3 | C2 | C1 | N1 | 40.1° | 180.0° |
| C3 | C2 | C1 | O1 | 141.9° | 0.0° |
| C2 | C3 | C4 | H1 | 178.1° | 179.7° |
| C3 | C2 | C7 | H3 | 179.4° | 179.9° |
| C6 | C7 | C2 | H3 | 180.0° | 179.9° |
| C6 | C7 | C2 | C1 | 179.5° | 180.0° |
| C7 | C2 | C1 | N1 | 138.7° | 0.0° |
| C7 | C2 | C1 | O1 | 39.3° | 180.0° |
| C2 | C7 | C6 | H2 | 179.7° | 179.9° |
| C7 | C2 | C3 | H6 | 178.3° | 180.0° |
| C2 | C1 | N1 | O1 | 177.9° | 180.0° |
| C1 | C2 | C7 | H3 | 0.5° | 0.1° |
| C2 | C1 | N1 | H4 | 178.0° | 179.9° |
| C2 | C1 | N1 | H5 | 2.1° | 0.0° |
| C1 | C2 | C3 | H6 | 0.5° | 0.0° |
| C1 | N1 | H4 | H5 | 180.0° | 179.9° |
| O1 | C1 | N1 | H4 | 0.0° | 0.1° |
| O1 | C1 | N1 | H5 | 180.0° | 180.0° |
| H1 | C4 | C3 | H6 | 1.9° | 0.2° |
| H2 | C6 | C7 | H3 | 0.3° | 0.0° |
