X4P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C5 | sing | 1.32Å | 1.32Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | CL1 | sing | 1.74Å | 1.74Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.50Å | |
| O1 | C1 | doub | 1.21Å | 1.24Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C4 | C3 | 122.7° | 120.9° |
| C4 | N2 | C5 | 117.8° | 122.0° |
| N2 | C4 | H2 | 118.6° | 119.6° |
| C4 | C3 | C2 | 119.4° | 119.1° |
| C4 | C3 | H1 | 120.3° | 120.4° |
| C3 | C4 | H2 | 118.6° | 119.6° |
| N2 | C5 | CL1 | 117.1° | 119.6° |
| N2 | C5 | C6 | 123.7° | 120.9° |
| C3 | C2 | C6 | 117.8° | 118.2° |
| C3 | C2 | C1 | 121.7° | 120.9° |
| C2 | C3 | H1 | 120.3° | 120.5° |
| CL1 | C5 | C6 | 119.1° | 119.5° |
| C5 | C6 | C2 | 118.6° | 119.0° |
| C5 | C6 | H3 | 120.7° | 120.6° |
| C6 | C2 | C1 | 120.5° | 120.9° |
| C2 | C6 | H3 | 120.7° | 120.5° |
| C2 | C1 | O1 | 119.7° | 120.0° |
| C2 | C1 | N1 | 118.2° | 120.0° |
| O1 | C1 | N1 | 122.1° | 120.0° |
| C1 | N1 | H4 | 120.0° | 120.1° |
| C1 | N1 | H5 | 120.0° | 120.0° |
| H4 | N1 | H5 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C4 | C3 | H2 | 180.0° | 179.9° |
| N2 | C4 | C3 | C2 | 1.5° | 0.1° |
| C4 | N2 | C5 | CL1 | 179.8° | 180.0° |
| C4 | N2 | C5 | C6 | 1.1° | 0.6° |
| N2 | C4 | C3 | H1 | 178.5° | 180.0° |
| C3 | C4 | N2 | C5 | 0.3° | 0.3° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | C6 | 2.5° | 0.0° |
| C4 | C3 | C2 | C1 | 179.6° | 179.7° |
| N2 | C5 | CL1 | C6 | 178.7° | 179.4° |
| N2 | C5 | C6 | C2 | 0.1° | 0.5° |
| C5 | N2 | C4 | H2 | 179.7° | 179.7° |
| N2 | C5 | C6 | H3 | 179.9° | 179.4° |
| C3 | C2 | C6 | C5 | 1.7° | 0.3° |
| C3 | C2 | C6 | C1 | 177.9° | 179.7° |
| C3 | C2 | C1 | O1 | 46.3° | 180.0° |
| C3 | C2 | C1 | N1 | 135.6° | 0.4° |
| C2 | C3 | C4 | H2 | 178.5° | 180.0° |
| C3 | C2 | C6 | H3 | 178.3° | 179.7° |
| CL1 | C5 | C6 | C2 | 178.8° | 180.0° |
| CL1 | C5 | C6 | H3 | 1.3° | 0.1° |
| C5 | C6 | C2 | H3 | 180.0° | 179.9° |
| C5 | C6 | C2 | C1 | 179.6° | 180.0° |
| C6 | C2 | C1 | O1 | 131.6° | 0.3° |
| C6 | C2 | C1 | N1 | 46.6° | 180.0° |
| C6 | C2 | C3 | H1 | 177.5° | 180.0° |
| C2 | C1 | O1 | N1 | 178.1° | 179.6° |
| C1 | C2 | C3 | H1 | 0.4° | 0.4° |
| C1 | C2 | C6 | H3 | 0.3° | 0.0° |
| C2 | C1 | N1 | H4 | 178.1° | 0.1° |
| C2 | C1 | N1 | H5 | 1.9° | 180.0° |
| O1 | C1 | N1 | H4 | 0.0° | 179.7° |
| O1 | C1 | N1 | H5 | 180.0° | 0.4° |
| C1 | N1 | H4 | H5 | 180.0° | 179.9° |
| H1 | C3 | C4 | H2 | 1.5° | 0.1° |
