KN6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| S1 | H1 | sing | 1.34Å | 1.30Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C1 | C2 | 120.8° | 120.9° |
| S1 | C1 | C5 | 120.8° | 120.9° |
| C1 | S1 | H1 | 102.0° | 103.0° |
| C1 | C2 | C3 | 118.3° | 119.0° |
| C2 | C1 | C5 | 118.4° | 118.2° |
| C1 | C2 | H2 | 120.8° | 120.5° |
| C2 | C3 | N1 | 123.6° | 120.9° |
| C3 | C2 | H2 | 120.8° | 120.5° |
| C2 | C3 | H3 | 118.2° | 119.6° |
| C3 | N1 | C4 | 117.7° | 121.9° |
| N1 | C3 | H3 | 118.2° | 119.5° |
| N1 | C4 | C5 | 123.7° | 120.9° |
| N1 | C4 | H4 | 118.2° | 119.5° |
| C4 | C5 | C1 | 118.3° | 119.1° |
| C5 | C4 | H4 | 118.2° | 119.6° |
| C4 | C5 | H5 | 120.9° | 120.5° |
| C1 | C5 | H5 | 120.8° | 120.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C1 | C2 | C5 | 180.0° | 179.7° |
| S1 | C1 | C2 | C3 | 180.0° | 180.0° |
| S1 | C1 | C5 | C4 | 180.0° | 179.7° |
| S1 | C1 | C2 | H2 | 0.0° | 0.1° |
| S1 | C1 | C5 | H5 | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | N1 | 0.0° | 0.0° |
| C2 | C1 | C5 | C4 | 0.0° | 0.6° |
| C2 | C1 | S1 | H1 | 180.0° | 90.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C5 | H5 | 180.0° | 179.7° |
| C2 | C3 | N1 | H3 | 180.0° | 179.9° |
| C2 | C3 | N1 | C4 | 0.0° | 0.0° |
| C3 | C2 | C1 | C5 | 0.0° | 0.3° |
| C3 | N1 | C4 | C5 | 0.0° | 0.3° |
| N1 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | N1 | C4 | H4 | 180.0° | 180.0° |
| N1 | C4 | C5 | H4 | 180.0° | 179.7° |
| N1 | C4 | C5 | C1 | 0.0° | 0.6° |
| C4 | N1 | C3 | H3 | 180.0° | 180.0° |
| N1 | C4 | C5 | H5 | 180.0° | 179.7° |
| C4 | C5 | C1 | H5 | 180.0° | 179.7° |
| C5 | C1 | S1 | H1 | 0.0° | 90.3° |
| C5 | C1 | C2 | H2 | 180.0° | 179.8° |
| C1 | C5 | C4 | H4 | 180.0° | 179.7° |
| H2 | C2 | C3 | H3 | 0.0° | 0.1° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
