ISZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| N1 | C5 | doub | 1.35Å | 1.33Å | Aromatic |
| C5 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C3 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C1 | C6 | sing | 1.45Å | 1.56Å | |
| C6 | O1 | doub | 1.25Å | 1.22Å | |
| C6 | N2 | sing | 1.40Å | 1.33Å | |
| N2 | N3 | doub | 1.25Å | 1.24Å | |
| HN1 | N3 | sing | 1.03Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C2 | C1 | 118.6° | 117.9° |
| C4 | C2 | H2 | 120.7° | 120.5° |
| C2 | C4 | N1 | 120.7° | 124.0° |
| C2 | C4 | H4 | 119.6° | 120.8° |
| C1 | C2 | H2 | 120.7° | 121.5° |
| C2 | C1 | C3 | 118.4° | 119.7° |
| C2 | C1 | C6 | 121.0° | 120.2° |
| N1 | C4 | H4 | 119.6° | 115.1° |
| C4 | N1 | C5 | 122.9° | 116.4° |
| N1 | C5 | C3 | 119.1° | 124.1° |
| N1 | C5 | H5 | 120.5° | 115.1° |
| C3 | C5 | H5 | 120.4° | 120.8° |
| C5 | C3 | C1 | 120.2° | 117.9° |
| C5 | C3 | H3 | 119.9° | 120.6° |
| C1 | C3 | H3 | 119.9° | 121.5° |
| C3 | C1 | C6 | 120.4° | 120.1° |
| C1 | C6 | O1 | 122.1° | 120.3° |
| C1 | C6 | N2 | 117.2° | 116.6° |
| O1 | C6 | N2 | 120.4° | 123.0° |
| C6 | N2 | N3 | 117.6° | 113.1° |
| N2 | N3 | HN1 | 111.5° | 111.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C4 | N1 | H4 | 180.0° | 180.0° |
| C2 | C4 | N1 | C5 | 1.8° | 0.1° |
| C4 | C2 | C1 | C3 | 1.5° | 0.0° |
| C4 | C2 | C1 | C6 | 176.6° | 180.0° |
| C1 | C2 | C4 | N1 | 0.2° | 0.1° |
| C1 | C2 | C4 | H4 | 179.8° | 180.0° |
| C2 | C1 | C3 | C5 | 1.7° | 0.1° |
| C2 | C1 | C3 | C6 | 175.1° | 179.9° |
| C2 | C1 | C3 | H3 | 178.2° | 180.0° |
| C2 | C1 | C6 | O1 | 14.6° | 180.0° |
| C2 | C1 | C6 | N2 | 171.3° | 0.1° |
| H2 | C2 | C4 | N1 | 179.7° | 179.9° |
| H2 | C2 | C4 | H4 | 0.3° | 0.0° |
| H2 | C2 | C1 | C3 | 178.6° | 179.9° |
| H2 | C2 | C1 | C6 | 3.5° | 0.0° |
| C4 | N1 | C5 | C3 | 1.5° | 0.1° |
| C4 | N1 | C5 | H5 | 178.4° | 180.0° |
| H4 | C4 | N1 | C5 | 178.2° | 180.0° |
| N1 | C5 | C3 | H5 | 180.0° | 179.9° |
| N1 | C5 | C3 | C1 | 0.3° | 0.1° |
| N1 | C5 | C3 | H3 | 179.7° | 180.0° |
| C5 | C3 | C1 | H3 | 180.0° | 179.9° |
| C5 | C3 | C1 | C6 | 176.9° | 180.0° |
| H5 | C5 | C3 | C1 | 179.7° | 180.0° |
| H5 | C5 | C3 | H3 | 0.3° | 0.1° |
| C3 | C1 | C6 | O1 | 160.4° | 0.1° |
| C3 | C1 | C6 | N2 | 13.7° | 180.0° |
| H3 | C3 | C1 | C6 | 3.1° | 0.1° |
| C1 | C6 | O1 | N2 | 173.9° | 179.9° |
| C1 | C6 | N2 | N3 | 177.8° | 180.0° |
| O1 | C6 | N2 | N3 | 3.6° | 0.1° |
| C6 | N2 | N3 | HN1 | 180.0° | 180.0° |
