QCV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | N2 | sing | 1.22Å | 1.22Å | |
| N2 | O1 | doub | 1.22Å | 1.20Å | |
| N2 | C5 | sing | 1.48Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.37Å | 1.37Å | |
| N1 | C1 | doub | 1.29Å | 1.26Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | N2 | O1 | 122.5° | 120.0° |
| O2 | N2 | C5 | 118.4° | 120.0° |
| O1 | N2 | C5 | 119.1° | 120.0° |
| N2 | C5 | C4 | 121.5° | 119.9° |
| N2 | C5 | C6 | 118.9° | 119.8° |
| C5 | C4 | C3 | 120.4° | 120.1° |
| C4 | C5 | C6 | 119.6° | 120.3° |
| C5 | C4 | H4 | 119.8° | 119.9° |
| C4 | C3 | C2 | 120.2° | 119.8° |
| C4 | C3 | H3 | 119.9° | 120.1° |
| C3 | C4 | H4 | 119.8° | 119.9° |
| C5 | C6 | C7 | 119.7° | 120.1° |
| C5 | C6 | H6 | 120.2° | 119.9° |
| C3 | C2 | C7 | 119.0° | 119.7° |
| C3 | C2 | N1 | 122.8° | 120.1° |
| C2 | C3 | H3 | 119.9° | 120.1° |
| C6 | C7 | C2 | 121.0° | 119.9° |
| C7 | C6 | H6 | 120.1° | 120.0° |
| C6 | C7 | H7 | 119.5° | 120.1° |
| C7 | C2 | N1 | 118.0° | 120.1° |
| C2 | C7 | H7 | 119.5° | 120.0° |
| C2 | N1 | C1 | 117.8° | 120.0° |
| N1 | C1 | H1 | 120.0° | 120.0° |
| N1 | C1 | H2 | 120.0° | 119.9° |
| H1 | C1 | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | N2 | O1 | C5 | 179.7° | 179.9° |
| O2 | N2 | C5 | C4 | 11.0° | 0.0° |
| O2 | N2 | C5 | C6 | 169.0° | 179.9° |
| O1 | N2 | C5 | C4 | 169.3° | 180.0° |
| O1 | N2 | C5 | C6 | 10.7° | 0.0° |
| N2 | C5 | C4 | C6 | 180.0° | 179.9° |
| N2 | C5 | C4 | C3 | 179.9° | 180.0° |
| N2 | C5 | C6 | C7 | 179.8° | 180.0° |
| N2 | C5 | C4 | H4 | 0.1° | 0.0° |
| N2 | C5 | C6 | H6 | 0.2° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 1.2° | 0.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C5 | C4 | C3 | H3 | 178.8° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 2.5° | 0.0° |
| C4 | C3 | C2 | N1 | 177.9° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 1.4° | 0.1° |
| C6 | C5 | C4 | H4 | 179.9° | 179.9° |
| C5 | C6 | C7 | H7 | 178.6° | 179.7° |
| C3 | C2 | C7 | C6 | 2.6° | 0.0° |
| C3 | C2 | C7 | N1 | 175.7° | 179.7° |
| C3 | C2 | N1 | C1 | 73.2° | 44.7° |
| C2 | C3 | C4 | H4 | 178.8° | 179.9° |
| C3 | C2 | C7 | H7 | 177.4° | 179.7° |
| C6 | C7 | C2 | H7 | 180.0° | 179.8° |
| C6 | C7 | C2 | N1 | 178.2° | 179.8° |
| C7 | C2 | N1 | C1 | 111.3° | 135.0° |
| C7 | C2 | C3 | H3 | 177.5° | 180.0° |
| C2 | C7 | C6 | H6 | 178.6° | 180.0° |
| C2 | N1 | C1 | H1 | 0.0° | 0.0° |
| C2 | N1 | C1 | H2 | 180.0° | 179.7° |
| N1 | C2 | C3 | H3 | 2.1° | 0.2° |
| N1 | C2 | C7 | H7 | 1.8° | 0.0° |
| N1 | C1 | H1 | H2 | 180.0° | 179.7° |
| H3 | C3 | C4 | H4 | 1.2° | 0.1° |
| H6 | C6 | C7 | H7 | 1.4° | 0.3° |
