KZ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C2 | sing | 1.51Å | 1.49Å | |
| N | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C1 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C1 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.48Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | CL1 | sing | 1.80Å | 1.86Å | |
| C4 | CL3 | sing | 1.80Å | 1.86Å | |
| C5 | CL2 | sing | 1.80Å | 1.84Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C2 | N | 119.6° | 120.0° |
| C5 | C2 | N1 | 115.4° | 120.0° |
| C2 | C5 | H1 | 109.5° | 109.4° |
| C2 | C5 | H2 | 109.5° | 109.5° |
| C2 | C5 | CL2 | 109.4° | 109.4° |
| C2 | N | C1 | 115.5° | 120.0° |
| N | C2 | N1 | 124.9° | 120.0° |
| N | C1 | C | 117.4° | 120.0° |
| N | C1 | N2 | 125.0° | 120.0° |
| C2 | N1 | C3 | 115.5° | 120.0° |
| C | C1 | N2 | 117.6° | 120.0° |
| C1 | C | H7 | 109.0° | 109.5° |
| C1 | C | H8 | 109.0° | 109.5° |
| C1 | C | CL1 | 111.4° | 109.5° |
| C1 | N2 | C3 | 114.9° | 120.1° |
| N1 | C3 | N2 | 124.1° | 120.0° |
| N1 | C3 | C4 | 114.9° | 120.0° |
| N2 | C3 | C4 | 121.0° | 120.1° |
| C3 | C4 | H4 | 109.2° | 109.4° |
| C3 | C4 | H5 | 109.2° | 109.5° |
| C3 | C4 | CL3 | 110.5° | 109.5° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H1 | C5 | CL2 | 109.5° | 109.5° |
| H2 | C5 | CL2 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | CL3 | 109.2° | 109.5° |
| H5 | C4 | CL3 | 109.2° | 109.5° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | CL1 | 109.0° | 109.4° |
| H8 | C | CL1 | 109.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C2 | N | N1 | 177.9° | 180.0° |
| C5 | C2 | N | C1 | 176.7° | 180.0° |
| C5 | C2 | N1 | C3 | 178.0° | 180.0° |
| C2 | C5 | H1 | H2 | 120.0° | 120.0° |
| C2 | C5 | H1 | CL2 | 119.9° | 120.0° |
| C2 | C5 | H2 | CL2 | 119.9° | 120.0° |
| C2 | N | C1 | C | 180.0° | 179.9° |
| C2 | N | C1 | N2 | 1.3° | 0.0° |
| N | C2 | N1 | C3 | 0.0° | 0.0° |
| N | C2 | C5 | H1 | 146.3° | 30.0° |
| N | C2 | C5 | H2 | 26.3° | 150.0° |
| N | C2 | C5 | CL2 | 93.7° | 90.0° |
| C1 | N | C2 | N1 | 1.2° | 0.0° |
| N | C1 | C | N2 | 178.8° | 179.9° |
| N | C1 | N2 | C3 | 0.2° | 0.1° |
| N | C1 | C | H7 | 42.2° | 30.1° |
| N | C1 | C | H8 | 161.6° | 150.1° |
| N | C1 | C | CL1 | 78.1° | 89.9° |
| C2 | N1 | C3 | N2 | 1.2° | 0.0° |
| C2 | N1 | C3 | C4 | 178.4° | 180.0° |
| N1 | C2 | C5 | H1 | 31.8° | 150.0° |
| N1 | C2 | C5 | H2 | 151.8° | 30.0° |
| N1 | C2 | C5 | CL2 | 88.2° | 90.0° |
| C | C1 | N2 | C3 | 178.9° | 180.0° |
| C1 | C | H7 | H8 | 119.1° | 120.0° |
| C1 | C | H7 | CL1 | 121.8° | 120.0° |
| C1 | C | H8 | CL1 | 121.8° | 120.0° |
| C1 | N2 | C3 | N1 | 1.1° | 0.1° |
| C1 | N2 | C3 | C4 | 178.5° | 180.0° |
| N2 | C1 | C | H7 | 139.0° | 150.0° |
| N2 | C1 | C | H8 | 19.6° | 30.0° |
| N2 | C1 | C | CL1 | 100.7° | 90.0° |
| N1 | C3 | N2 | C4 | 179.6° | 180.0° |
| N1 | C3 | C4 | H4 | 153.6° | 150.0° |
| N1 | C3 | C4 | H5 | 33.9° | 30.0° |
| N1 | C3 | C4 | CL3 | 86.3° | 90.0° |
| N2 | C3 | C4 | H4 | 26.8° | 30.0° |
| N2 | C3 | C4 | H5 | 146.5° | 150.0° |
| N2 | C3 | C4 | CL3 | 93.4° | 90.0° |
| C3 | C4 | H4 | H5 | 119.5° | 120.0° |
| C3 | C4 | H4 | CL3 | 121.0° | 120.0° |
| C3 | C4 | H5 | CL3 | 121.0° | 120.0° |
| H1 | C5 | H2 | CL2 | 120.1° | 120.1° |
| H4 | C4 | H5 | CL3 | 119.5° | 120.1° |
| H7 | C | H8 | CL1 | 119.1° | 120.0° |
