NBE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N | sing | 1.34Å | 1.43Å | |
| C1 | C2 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.36Å | Aromatic |
| N | O | doub | 1.22Å | 1.26Å | |
| C2 | C3 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.37Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C1 | C2 | 121.3° | 120.3° |
| N | C1 | C6 | 119.8° | 120.2° |
| C1 | N | O | 123.8° | 120.0° |
| C2 | C1 | C6 | 118.8° | 119.5° |
| C1 | C2 | C3 | 122.2° | 119.7° |
| C1 | C2 | H2 | 119.0° | 120.2° |
| C1 | C6 | C5 | 119.0° | 119.7° |
| C1 | C6 | H6 | 119.2° | 120.2° |
| C3 | C2 | H2 | 118.9° | 120.1° |
| C2 | C3 | C4 | 119.2° | 120.2° |
| C2 | C3 | H3 | 121.3° | 119.9° |
| C4 | C3 | H3 | 119.4° | 119.9° |
| C3 | C4 | C5 | 118.9° | 120.6° |
| C3 | C4 | H4 | 119.6° | 119.7° |
| C5 | C4 | H4 | 121.5° | 119.7° |
| C4 | C5 | C6 | 121.9° | 120.2° |
| C4 | C5 | H5 | 118.5° | 119.9° |
| C6 | C5 | H5 | 119.5° | 119.9° |
| C5 | C6 | H6 | 121.8° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C1 | C2 | C6 | 177.0° | 179.9° |
| N | C1 | C2 | C3 | 175.4° | 180.0° |
| N | C1 | C2 | H2 | 4.5° | 0.0° |
| N | C1 | C6 | C5 | 175.7° | 179.8° |
| N | C1 | C6 | H6 | 4.2° | 0.2° |
| C2 | C1 | N | O | 149.3° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C1 | C2 | C3 | H3 | 179.3° | 180.0° |
| C2 | C1 | C6 | C5 | 1.3° | 0.3° |
| C2 | C1 | C6 | H6 | 178.7° | 179.9° |
| C6 | C1 | N | O | 33.7° | 0.2° |
| C6 | C1 | C2 | C3 | 1.6° | 0.1° |
| C6 | C1 | C2 | H2 | 178.5° | 179.9° |
| C1 | C6 | C5 | C4 | 0.2° | 0.4° |
| C1 | C6 | C5 | H6 | 180.0° | 179.6° |
| C1 | C6 | C5 | H5 | 179.8° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | H4 | 179.5° | 179.9° |
| H2 | C2 | C3 | C4 | 179.4° | 180.0° |
| H2 | C2 | C3 | H3 | 0.7° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.8° | 0.2° |
| C3 | C4 | C5 | H5 | 179.3° | 179.9° |
| H3 | C3 | C4 | C5 | 179.5° | 180.0° |
| H3 | C3 | C4 | H4 | 0.5° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H4 | C4 | C5 | C6 | 179.2° | 179.9° |
| H4 | C4 | C5 | H5 | 0.8° | 0.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.2° |
