4NL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.12Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | H4 | sing | 1.09Å | 1.12Å | |
| C3 | H2 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.41Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | H3 | sing | 1.09Å | 1.12Å | |
| C1 | N1 | sing | 1.41Å | 1.45Å | |
| N1 | H7 | sing | 1.00Å | 1.03Å | |
| N1 | H6 | sing | 1.00Å | 1.03Å | |
| O1 | H5 | sing | 0.97Å | 0.99Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | H1 | 120.0° | 119.4° |
| C3 | C2 | C1 | 120.0° | 120.0° |
| C2 | C3 | H2 | 120.0° | 119.6° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| H1 | C2 | C1 | 120.0° | 120.6° |
| C2 | C1 | C6 | 119.9° | 120.0° |
| C2 | C1 | N1 | 120.0° | 120.0° |
| C5 | C6 | C1 | 120.1° | 120.0° |
| C5 | C6 | H4 | 120.0° | 119.4° |
| C6 | C5 | C4 | 120.0° | 120.0° |
| C6 | C5 | H3 | 120.0° | 119.7° |
| C1 | C6 | H4 | 119.9° | 120.6° |
| C6 | C1 | N1 | 120.1° | 120.0° |
| H2 | C3 | C4 | 119.9° | 120.3° |
| C3 | C4 | O1 | 120.0° | 120.1° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| O1 | C4 | C5 | 120.0° | 120.0° |
| C4 | O1 | H5 | 109.5° | 110.3° |
| C4 | C5 | H3 | 120.0° | 120.3° |
| C1 | N1 | H7 | 120.0° | 119.2° |
| C1 | N1 | H6 | 120.0° | 119.2° |
| H7 | N1 | H6 | 120.0° | 121.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | H1 | C1 | 179.5° | 180.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.0° |
| C2 | C3 | H2 | C4 | 179.5° | 179.9° |
| C2 | C3 | C4 | O1 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | N1 | 179.4° | 180.0° |
| H1 | C2 | C1 | C6 | 179.5° | 180.0° |
| H1 | C2 | C3 | H2 | 0.0° | 0.0° |
| H1 | C2 | C3 | C4 | 179.5° | 180.0° |
| H1 | C2 | C1 | N1 | 1.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | N1 | 179.4° | 180.0° |
| C2 | C1 | C6 | H4 | 179.4° | 180.0° |
| C1 | C2 | C3 | H2 | 179.5° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | N1 | H7 | 50.1° | 16.0° |
| C2 | C1 | N1 | H6 | 130.7° | 170.3° |
| C5 | C6 | C1 | H4 | 179.4° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | O1 | 179.4° | 180.0° |
| C6 | C5 | C4 | H3 | 179.4° | 180.0° |
| C5 | C6 | C1 | N1 | 179.4° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H3 | 179.4° | 180.0° |
| C6 | C1 | N1 | H7 | 129.3° | 164.0° |
| C6 | C1 | N1 | H6 | 49.9° | 9.7° |
| H4 | C6 | C5 | C4 | 179.4° | 180.0° |
| H4 | C6 | C5 | H3 | 0.0° | 0.0° |
| H4 | C6 | C1 | N1 | 1.2° | 0.0° |
| H2 | C3 | C4 | O1 | 0.0° | 0.0° |
| H2 | C3 | C4 | C5 | 179.5° | 179.9° |
| C3 | C4 | O1 | C5 | 179.5° | 180.0° |
| C3 | C4 | C5 | H3 | 179.5° | 180.0° |
| C3 | C4 | O1 | H5 | 176.1° | 167.7° |
| O1 | C4 | C5 | H3 | 0.0° | 0.0° |
| C5 | C4 | O1 | H5 | 4.4° | 12.2° |
| C1 | N1 | H7 | H6 | 179.2° | 173.6° |
