NIZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O1 | doub | 1.22Å | 1.25Å | |
| C1 | C | sing | 1.48Å | 1.53Å | |
| C1 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | C | sing | 1.35Å | 1.36Å | |
| N2 | N3 | sing | 1.37Å | 1.33Å | |
| C3 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| C4 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| N3 | H7 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C | C1 | 119.6° | 120.0° |
| O1 | C | N2 | 122.5° | 120.0° |
| C | C1 | C5 | 120.1° | 120.9° |
| C | C1 | C2 | 120.3° | 120.9° |
| C1 | C | N2 | 117.6° | 120.0° |
| C5 | C1 | C2 | 119.6° | 118.2° |
| C1 | C5 | C4 | 118.7° | 119.0° |
| C1 | C5 | H5 | 120.7° | 120.5° |
| C4 | N1 | C3 | 119.5° | 122.0° |
| N1 | C4 | C5 | 122.1° | 120.9° |
| N1 | C4 | H4 | 118.9° | 119.5° |
| C1 | C2 | H2 | 119.6° | 120.5° |
| C1 | C2 | C3 | 120.9° | 119.0° |
| H2 | C2 | C3 | 119.5° | 120.5° |
| C | N2 | N3 | 123.1° | 120.0° |
| C | N2 | H6 | 118.4° | 120.0° |
| N2 | N3 | HN3 | 109.5° | 111.0° |
| N3 | N2 | H6 | 118.4° | 120.0° |
| N2 | N3 | H7 | 109.4° | 111.0° |
| N1 | C3 | C2 | 119.3° | 120.9° |
| N1 | C3 | H3 | 120.4° | 119.6° |
| C2 | C3 | H3 | 120.4° | 119.5° |
| HN3 | N3 | H7 | 109.5° | 111.0° |
| C5 | C4 | H4 | 119.0° | 119.6° |
| C4 | C5 | H5 | 120.7° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C | C1 | N2 | 174.3° | 179.7° |
| O1 | C | C1 | C5 | 4.3° | 0.0° |
| O1 | C | C1 | C2 | 178.5° | 179.8° |
| O1 | C | N2 | N3 | 4.3° | 0.0° |
| O1 | C | N2 | H6 | 175.7° | 179.9° |
| C | C1 | C5 | C2 | 177.3° | 179.8° |
| C | C1 | C2 | H2 | 3.1° | 0.0° |
| C1 | C | N2 | N3 | 178.5° | 179.7° |
| C | C1 | C2 | C3 | 177.0° | 180.0° |
| C | C1 | C5 | C4 | 176.7° | 180.0° |
| C | C1 | C5 | H5 | 3.3° | 0.0° |
| C1 | C | N2 | H6 | 1.5° | 0.3° |
| C1 | C5 | C4 | N1 | 0.1° | 0.0° |
| C5 | C1 | C2 | H2 | 179.7° | 179.8° |
| C5 | C1 | C | N2 | 170.0° | 179.7° |
| C5 | C1 | C2 | C3 | 0.3° | 0.2° |
| C1 | C5 | C4 | H5 | 180.0° | 180.0° |
| C1 | C5 | C4 | H4 | 179.8° | 179.7° |
| C4 | N1 | C3 | C2 | 0.9° | 0.3° |
| C4 | N1 | C3 | H3 | 179.1° | 179.8° |
| N1 | C4 | C5 | H4 | 180.0° | 179.8° |
| N1 | C4 | C5 | H5 | 179.9° | 180.0° |
| C1 | C2 | H2 | C3 | 180.0° | 180.0° |
| C2 | C1 | C | N2 | 7.2° | 0.0° |
| C1 | C2 | C3 | N1 | 0.5° | 0.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C5 | C4 | 0.6° | 0.3° |
| C2 | C1 | C5 | H5 | 179.4° | 179.8° |
| H2 | C2 | C3 | N1 | 179.6° | 180.0° |
| H2 | C2 | C3 | H3 | 0.4° | 0.0° |
| C | N2 | N3 | H6 | 180.0° | 179.9° |
| C | N2 | N3 | HN3 | 180.0° | 56.1° |
| C | N2 | N3 | H7 | 60.0° | 180.0° |
| N2 | N3 | HN3 | H7 | 120.0° | 123.9° |
| N1 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | N1 | C4 | C5 | 0.6° | 0.2° |
| C3 | N1 | C4 | H4 | 179.4° | 180.0° |
| HN3 | N3 | N2 | H6 | 0.0° | 124.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.2° |
| H6 | N2 | N3 | H7 | 120.0° | 0.1° |
