5Z8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | N3 | doub | 1.22Å | 1.44Å | |
| N3 | O2 | sing | 1.22Å | 1.43Å | |
| N3 | C6 | sing | 1.48Å | 1.34Å | |
| C5 | C6 | doub | 1.35Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.41Å | Aromatic |
| C1 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C3 | C2 | sing | 1.45Å | 1.41Å | Aromatic |
| C2 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | O1 | sing | 1.21Å | 1.39Å | Aromatic |
| N1 | O1 | sing | 1.22Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | CL1 | sing | 1.74Å | 60.59Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | N3 | O2 | 120.0° | 120.0° |
| O3 | N3 | C6 | 118.6° | 120.0° |
| O2 | N3 | C6 | 121.4° | 120.0° |
| N3 | C6 | C5 | 117.8° | 120.1° |
| N3 | C6 | C1 | 122.7° | 120.0° |
| C6 | C5 | C4 | 120.6° | 122.6° |
| C5 | C6 | C1 | 119.5° | 119.9° |
| C6 | C5 | H5 | 119.7° | 118.7° |
| C5 | C4 | C3 | 121.6° | 121.9° |
| C5 | C4 | H4 | 119.2° | 119.1° |
| C4 | C5 | H5 | 119.7° | 118.7° |
| C6 | C1 | C2 | 120.0° | 118.6° |
| C6 | C1 | N2 | 129.7° | 138.8° |
| C4 | C3 | C2 | 117.8° | 118.7° |
| C3 | C4 | H4 | 119.2° | 119.1° |
| C4 | C3 | CL1 | 78.6° | 120.6° |
| C2 | C1 | N2 | 110.4° | 102.7° |
| C1 | C2 | C3 | 120.5° | 118.3° |
| C1 | C2 | N1 | 106.0° | 102.9° |
| C1 | N2 | O1 | 108.3° | 109.1° |
| C3 | C2 | N1 | 133.5° | 138.8° |
| C2 | C3 | CL1 | 157.4° | 120.7° |
| C2 | N1 | O1 | 109.9° | 109.0° |
| N2 | O1 | N1 | 105.5° | 116.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | N3 | O2 | C6 | 178.9° | 180.0° |
| O3 | N3 | C6 | C5 | 10.5° | 0.0° |
| O3 | N3 | C6 | C1 | 169.5° | 179.9° |
| O2 | N3 | C6 | C5 | 170.7° | 180.0° |
| O2 | N3 | C6 | C1 | 9.4° | 0.0° |
| N3 | C6 | C5 | C1 | 180.0° | 179.9° |
| N3 | C6 | C5 | C4 | 179.6° | 179.6° |
| N3 | C6 | C1 | C2 | 179.8° | 180.0° |
| N3 | C6 | C1 | N2 | 0.2° | 0.3° |
| N3 | C6 | C5 | H5 | 0.4° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.5° |
| C6 | C5 | C4 | C3 | 0.4° | 0.8° |
| C5 | C6 | C1 | C2 | 0.2° | 0.0° |
| C5 | C6 | C1 | N2 | 179.7° | 179.7° |
| C6 | C5 | C4 | H4 | 179.6° | 179.7° |
| C4 | C5 | C6 | C1 | 0.4° | 0.5° |
| C5 | C4 | C3 | H4 | 180.0° | 179.5° |
| C5 | C4 | C3 | C2 | 1.4° | 0.5° |
| C5 | C4 | C3 | CL1 | 162.0° | 180.0° |
| C6 | C1 | C2 | N2 | 179.6° | 179.8° |
| C6 | C1 | C2 | C3 | 0.8° | 0.2° |
| C6 | C1 | C2 | N1 | 179.6° | 179.8° |
| C6 | C1 | N2 | O1 | 179.4° | 179.7° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| C4 | C3 | C2 | C1 | 1.6° | 0.0° |
| C4 | C3 | C2 | CL1 | 133.0° | 179.5° |
| C4 | C3 | C2 | N1 | 179.9° | 179.9° |
| C3 | C4 | C5 | H5 | 179.5° | 179.7° |
| C1 | C2 | C3 | N1 | 178.3° | 180.0° |
| C2 | C1 | N2 | O1 | 0.2° | 0.0° |
| C1 | C2 | N1 | O1 | 0.1° | 0.0° |
| C1 | C2 | C3 | CL1 | 131.4° | 179.5° |
| N2 | C1 | C2 | C3 | 178.8° | 180.0° |
| N2 | C1 | C2 | N1 | 0.1° | 0.0° |
| C1 | N2 | O1 | N1 | 0.3° | 0.0° |
| C3 | C2 | N1 | O1 | 178.4° | 180.0° |
| C2 | C3 | C4 | H4 | 178.6° | 180.0° |
| C2 | N1 | O1 | N2 | 0.2° | 0.0° |
| N1 | C2 | C3 | CL1 | 46.9° | 0.4° |
| H4 | C4 | C5 | H5 | 0.4° | 0.2° |
| H4 | C4 | C3 | CL1 | 18.0° | 0.5° |
