4NC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | O7 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | O8 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | N9 | sing | 1.34Å | 1.50Å | |
| C5 | C6 | doub | 1.36Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| N9 | O10 | doub | 1.22Å | 1.19Å | |
| N9 | O11 | sing | 1.22Å | 1.18Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.0° | 120.3° |
| C2 | C1 | O7 | 119.8° | 119.9° |
| C1 | C2 | C3 | 120.7° | 120.0° |
| C1 | C2 | O8 | 120.0° | 120.0° |
| C6 | C1 | O7 | 120.2° | 119.9° |
| C1 | C6 | C5 | 120.3° | 120.3° |
| C1 | C6 | H6 | 118.7° | 119.8° |
| C1 | O7 | HO7 | 119.9° | 106.8° |
| C3 | C2 | O8 | 119.3° | 120.0° |
| C2 | C3 | C4 | 119.5° | 119.7° |
| C2 | C3 | H3 | 119.5° | 120.2° |
| C2 | O8 | HO8 | 120.0° | 106.9° |
| C4 | C3 | H3 | 120.9° | 120.1° |
| C3 | C4 | C5 | 119.8° | 119.6° |
| C3 | C4 | N9 | 120.3° | 120.3° |
| C5 | C4 | N9 | 119.9° | 120.1° |
| C4 | C5 | C6 | 119.7° | 120.1° |
| C4 | C5 | H5 | 119.5° | 120.0° |
| C4 | N9 | O10 | 121.2° | 120.1° |
| C4 | N9 | O11 | 121.2° | 119.9° |
| C6 | C5 | H5 | 120.9° | 120.0° |
| C5 | C6 | H6 | 121.0° | 119.9° |
| O10 | N9 | O11 | 117.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O7 | 179.0° | 179.7° |
| C1 | C2 | C3 | O8 | 178.9° | 179.5° |
| C1 | C2 | C3 | C4 | 0.1° | 0.6° |
| C1 | C2 | C3 | H3 | 179.9° | 179.6° |
| C2 | C1 | C6 | C5 | 0.3° | 0.4° |
| C2 | C1 | C6 | H6 | 179.7° | 179.7° |
| C2 | C1 | O7 | HO7 | 180.0° | 90.3° |
| C1 | C2 | O8 | HO8 | 180.0° | 90.5° |
| C6 | C1 | C2 | C3 | 0.1° | 0.6° |
| C6 | C1 | C2 | O8 | 179.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C1 | O7 | HO7 | 1.0° | 90.0° |
| O7 | C1 | C2 | C3 | 178.9° | 179.7° |
| O7 | C1 | C2 | O8 | 0.1° | 0.3° |
| O7 | C1 | C6 | C5 | 178.8° | 179.9° |
| O7 | C1 | C6 | H6 | 1.3° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.2° | 0.3° |
| C2 | C3 | C4 | N9 | 179.8° | 179.8° |
| C3 | C2 | O8 | HO8 | 1.2° | 90.0° |
| O8 | C2 | C3 | C4 | 178.8° | 180.0° |
| O8 | C2 | C3 | H3 | 1.3° | 0.2° |
| C3 | C4 | C5 | N9 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | N9 | O10 | 83.8° | 179.9° |
| C3 | C4 | N9 | O11 | 97.2° | 0.0° |
| H3 | C3 | C4 | C5 | 179.8° | 179.9° |
| H3 | C3 | C4 | N9 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | N9 | O10 | 96.2° | 0.0° |
| C5 | C4 | N9 | O11 | 82.8° | 180.0° |
| N9 | C4 | C5 | C6 | 180.0° | 180.0° |
| N9 | C4 | C5 | H5 | 0.0° | 0.1° |
| C4 | N9 | O10 | O11 | 179.1° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
