KBU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | sing | 1.36Å | 1.32Å | Aromatic |
| C6 | N2 | doub | 1.30Å | 1.34Å | Aromatic |
| N1 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C7 | sing | 1.36Å | 1.37Å | Aromatic |
| C5 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.72Å | |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C6 | N2 | 114.0° | 110.1° |
| C6 | N1 | C5 | 104.1° | 107.3° |
| C6 | N1 | H1 | 127.9° | 126.3° |
| N1 | C6 | H3 | 123.0° | 125.0° |
| C6 | N2 | C7 | 106.8° | 109.6° |
| N2 | C6 | H3 | 123.0° | 124.9° |
| N1 | C5 | C7 | 109.4° | 106.0° |
| N1 | C5 | C4 | 130.6° | 134.1° |
| C5 | N1 | H1 | 128.0° | 126.3° |
| N2 | C7 | C5 | 105.7° | 107.0° |
| N2 | C7 | C1 | 133.6° | 133.6° |
| C7 | C5 | C4 | 120.0° | 120.0° |
| C5 | C7 | C1 | 120.6° | 119.4° |
| C5 | C4 | C3 | 118.2° | 119.9° |
| C5 | C4 | H2 | 120.9° | 120.1° |
| C7 | C1 | CL1 | 121.5° | 120.1° |
| C7 | C1 | C2 | 118.8° | 119.8° |
| C4 | C3 | C2 | 121.9° | 120.5° |
| C3 | C4 | H2 | 120.9° | 120.1° |
| C4 | C3 | H5 | 119.0° | 119.8° |
| CL1 | C1 | C2 | 119.7° | 120.1° |
| C1 | C2 | C3 | 120.4° | 120.5° |
| C1 | C2 | H4 | 119.8° | 119.7° |
| C3 | C2 | H4 | 119.8° | 119.8° |
| C2 | C3 | H5 | 119.1° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | N2 | H3 | 180.0° | 180.0° |
| C6 | N1 | C5 | H1 | 180.0° | 179.7° |
| N1 | C6 | N2 | C7 | 0.1° | 0.3° |
| C6 | N1 | C5 | C7 | 0.3° | 0.3° |
| C6 | N1 | C5 | C4 | 178.6° | 179.8° |
| N2 | C6 | N1 | C5 | 0.2° | 0.0° |
| C6 | N2 | C7 | C5 | 0.1° | 0.4° |
| C6 | N2 | C7 | C1 | 178.9° | 180.0° |
| N2 | C6 | N1 | H1 | 179.8° | 179.7° |
| N1 | C5 | C7 | N2 | 0.2° | 0.4° |
| N1 | C5 | C7 | C4 | 179.0° | 179.9° |
| N1 | C5 | C7 | C1 | 179.3° | 180.0° |
| N1 | C5 | C4 | C3 | 179.9° | 180.0° |
| N1 | C5 | C4 | H2 | 0.1° | 0.1° |
| C5 | N1 | C6 | H3 | 179.7° | 180.0° |
| N2 | C7 | C5 | C1 | 179.0° | 179.6° |
| N2 | C7 | C5 | C4 | 178.7° | 179.7° |
| N2 | C7 | C1 | CL1 | 1.2° | 0.5° |
| N2 | C7 | C1 | C2 | 179.7° | 179.5° |
| C7 | N2 | C6 | H3 | 179.9° | 179.7° |
| C7 | C5 | C4 | C3 | 1.2° | 0.1° |
| C5 | C7 | C1 | CL1 | 179.9° | 180.0° |
| C5 | C7 | C1 | C2 | 1.0° | 0.0° |
| C7 | C5 | N1 | H1 | 179.7° | 179.9° |
| C7 | C5 | C4 | H2 | 178.8° | 180.0° |
| C4 | C5 | C7 | C1 | 0.3° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.8° | 0.1° |
| C4 | C5 | N1 | H1 | 1.4° | 0.2° |
| C5 | C4 | C3 | H5 | 179.2° | 180.0° |
| C7 | C1 | CL1 | C2 | 179.1° | 180.0° |
| C7 | C1 | C2 | C3 | 1.4° | 0.0° |
| C7 | C1 | C2 | H4 | 178.6° | 180.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C4 | C3 | C2 | H5 | 180.0° | 179.9° |
| C4 | C3 | C2 | H4 | 179.5° | 180.0° |
| CL1 | C1 | C2 | C3 | 179.6° | 180.0° |
| CL1 | C1 | C2 | H4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | H5 | 179.5° | 180.0° |
| C2 | C3 | C4 | H2 | 179.2° | 180.0° |
| H1 | N1 | C6 | H3 | 0.3° | 0.3° |
| H2 | C4 | C3 | H5 | 0.8° | 0.1° |
| H4 | C2 | C3 | H5 | 0.5° | 0.0° |
