NBZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | N1 | sing | 1.48Å | 1.47Å | |
| N1 | O1 | sing | 1.22Å | 1.24Å | |
| N1 | O2 | doub | 1.22Å | 1.25Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.9° | 120.0° |
| C2 | C1 | H1 | 119.1° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C1 | C6 | C5 | 118.4° | 120.0° |
| C1 | C6 | N1 | 120.9° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 119.3° | 120.0° |
| C2 | C3 | H3 | 120.3° | 120.0° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C3 | C4 | H4 | 119.8° | 120.0° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | N1 | 120.7° | 120.0° |
| C6 | N1 | O1 | 121.7° | 120.0° |
| C6 | N1 | O2 | 121.8° | 120.0° |
| O1 | N1 | O2 | 116.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 2.6° | 0.2° |
| C1 | C2 | C3 | H3 | 177.3° | 179.9° |
| C2 | C1 | C6 | C5 | 3.4° | 0.5° |
| C2 | C1 | C6 | N1 | 176.9° | 179.8° |
| C6 | C1 | C2 | C3 | 1.6° | 0.4° |
| C6 | C1 | C2 | H2 | 178.4° | 179.7° |
| C1 | C6 | C5 | C4 | 1.1° | 0.3° |
| C1 | C6 | C5 | N1 | 179.6° | 179.7° |
| C1 | C6 | C5 | H5 | 178.9° | 179.8° |
| C1 | C6 | N1 | O1 | 3.3° | 179.7° |
| C1 | C6 | N1 | O2 | 172.5° | 0.6° |
| H1 | C1 | C2 | C3 | 178.4° | 180.0° |
| H1 | C1 | C2 | H2 | 1.6° | 0.1° |
| H1 | C1 | C6 | C5 | 176.6° | 179.9° |
| H1 | C1 | C6 | N1 | 3.0° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 4.9° | 0.0° |
| C2 | C3 | C4 | H4 | 175.1° | 180.0° |
| H2 | C2 | C3 | C4 | 177.4° | 179.9° |
| H2 | C2 | C3 | H3 | 2.6° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 3.1° | 0.0° |
| C3 | C4 | C5 | H5 | 176.9° | 180.0° |
| H3 | C3 | C4 | C5 | 175.0° | 179.9° |
| H3 | C3 | C4 | H4 | 4.9° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 179.3° | 180.0° |
| H4 | C4 | C5 | C6 | 177.0° | 179.9° |
| H4 | C4 | C5 | H5 | 3.1° | 0.0° |
| C5 | C6 | N1 | O1 | 177.0° | 0.0° |
| C5 | C6 | N1 | O2 | 7.1° | 179.7° |
| H5 | C5 | C6 | N1 | 0.7° | 0.0° |
| C6 | N1 | O1 | O2 | 176.0° | 179.7° |
