IIS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I1 | C3 | sing | 2.10Å | 2.11Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C1 | sing | 1.39Å | 1.34Å | |
| C1 | N2 | doub | 1.32Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I1 | C3 | C2 | 119.6° | 120.7° |
| I1 | C3 | C4 | 120.8° | 120.8° |
| C3 | C2 | C1 | 119.1° | 119.1° |
| C2 | C3 | C4 | 119.6° | 118.5° |
| C3 | C2 | H3 | 120.5° | 120.5° |
| C2 | C1 | N1 | 121.9° | 119.7° |
| C2 | C1 | N2 | 120.8° | 120.6° |
| C1 | C2 | H3 | 120.5° | 120.4° |
| C3 | C4 | C5 | 118.6° | 119.4° |
| C3 | C4 | H4 | 120.7° | 120.3° |
| N1 | C1 | N2 | 117.2° | 119.7° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N2 | C5 | 118.8° | 121.6° |
| C4 | C5 | N2 | 123.0° | 120.9° |
| C5 | C4 | H4 | 120.7° | 120.3° |
| C4 | C5 | H5 | 118.5° | 119.5° |
| N2 | C5 | H5 | 118.5° | 119.6° |
| H2 | N1 | H1 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I1 | C3 | C2 | C4 | 179.5° | 180.0° |
| I1 | C3 | C2 | C1 | 178.9° | 179.6° |
| I1 | C3 | C4 | C5 | 179.0° | 180.0° |
| I1 | C3 | C4 | H4 | 1.0° | 0.2° |
| I1 | C3 | C2 | H3 | 1.1° | 0.1° |
| C3 | C2 | C1 | H3 | 180.0° | 179.6° |
| C3 | C2 | C1 | N1 | 178.1° | 179.8° |
| C3 | C2 | C1 | N2 | 1.3° | 0.7° |
| C2 | C3 | C4 | C5 | 1.5° | 0.0° |
| C2 | C3 | C4 | H4 | 178.5° | 179.8° |
| C1 | C2 | C3 | C4 | 1.5° | 0.4° |
| C2 | C1 | N1 | N2 | 176.9° | 179.5° |
| C2 | C1 | N2 | C5 | 1.0° | 0.4° |
| C2 | C1 | N1 | H2 | 176.9° | 179.6° |
| C2 | C1 | N1 | H1 | 63.1° | 0.5° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | N2 | 1.2° | 0.3° |
| C3 | C4 | C5 | H5 | 178.7° | 179.8° |
| C4 | C3 | C2 | H3 | 178.5° | 180.0° |
| N1 | C1 | N2 | C5 | 177.9° | 180.0° |
| C1 | N1 | H2 | H1 | 120.0° | 179.9° |
| N1 | C1 | C2 | H3 | 1.9° | 0.2° |
| C1 | N2 | C5 | C4 | 1.0° | 0.0° |
| C1 | N2 | C5 | H5 | 179.0° | 180.0° |
| N2 | C1 | N1 | H2 | 0.0° | 0.0° |
| N2 | C1 | N1 | H1 | 120.0° | 180.0° |
| N2 | C1 | C2 | H3 | 178.7° | 179.7° |
| C4 | C5 | N2 | H5 | 180.0° | 179.9° |
| N2 | C5 | C4 | H4 | 178.7° | 179.9° |
| H4 | C4 | C5 | H5 | 1.3° | 0.0° |
