KB5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C3 | sing | 1.76Å | 1.68Å | |
| C3 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| C3 | N3 | sing | 1.37Å | 1.41Å | Aromatic |
| N4 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| N3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C2 | doub | 1.40Å | 1.44Å | Aromatic |
| C4 | C | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| N2 | C1 | doub | 1.32Å | 1.35Å | Aromatic |
| N | C | sing | 1.39Å | 1.38Å | |
| C | N1 | doub | 1.33Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.38Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| S | H6 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C3 | N4 | 124.5° | 125.1° |
| S | C3 | N3 | 121.2° | 125.2° |
| C3 | S | H6 | 102.0° | 100.0° |
| N4 | C3 | N3 | 114.4° | 109.7° |
| C3 | N4 | C4 | 103.6° | 109.3° |
| C3 | N3 | C2 | 105.7° | 107.5° |
| C3 | N3 | H1 | 127.2° | 126.3° |
| N4 | C4 | C2 | 110.9° | 107.3° |
| N4 | C4 | C | 131.9° | 134.4° |
| N3 | C2 | C4 | 105.4° | 106.2° |
| N3 | C2 | N2 | 128.4° | 134.8° |
| C2 | N3 | H1 | 127.2° | 126.3° |
| C2 | C4 | C | 117.1° | 118.2° |
| C4 | C2 | N2 | 126.1° | 119.0° |
| C4 | C | N | 121.2° | 120.8° |
| C4 | C | N1 | 118.6° | 118.4° |
| C2 | N2 | C1 | 111.1° | 120.7° |
| N2 | C1 | N1 | 129.1° | 122.4° |
| N2 | C1 | H5 | 115.5° | 118.8° |
| N | C | N1 | 120.2° | 120.8° |
| C | N | H3 | 109.5° | 120.0° |
| C | N | H4 | 109.4° | 120.0° |
| C | N1 | C1 | 118.0° | 121.2° |
| N1 | C1 | H5 | 115.4° | 118.8° |
| H3 | N | H4 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C3 | N4 | N3 | 178.5° | 179.8° |
| S | C3 | N4 | C4 | 178.5° | 180.0° |
| S | C3 | N3 | C2 | 179.0° | 179.8° |
| S | C3 | N3 | H1 | 1.0° | 0.3° |
| N4 | C3 | N3 | C2 | 0.5° | 0.4° |
| C3 | N4 | C4 | C2 | 0.4° | 0.0° |
| C3 | N4 | C4 | C | 177.8° | 179.8° |
| N4 | C3 | N3 | H1 | 179.5° | 179.9° |
| N4 | C3 | S | H6 | 0.0° | 90.0° |
| N3 | C3 | N4 | C4 | 0.0° | 0.2° |
| C3 | N3 | C2 | H1 | 180.0° | 179.5° |
| C3 | N3 | C2 | C4 | 0.7° | 0.4° |
| C3 | N3 | C2 | N2 | 177.8° | 179.6° |
| N3 | C3 | S | H6 | 178.4° | 90.3° |
| N4 | C4 | C2 | N3 | 0.7° | 0.3° |
| N4 | C4 | C2 | C | 177.8° | 179.8° |
| N4 | C4 | C2 | N2 | 177.8° | 179.7° |
| N4 | C4 | C | N | 5.9° | 0.3° |
| N4 | C4 | C | N1 | 175.6° | 179.7° |
| N3 | C2 | C4 | N2 | 178.5° | 180.0° |
| N3 | C2 | C4 | C | 178.5° | 180.0° |
| N3 | C2 | N2 | C1 | 176.5° | 180.0° |
| C4 | C2 | N2 | C1 | 1.7° | 0.0° |
| C2 | C4 | C | N | 176.8° | 180.0° |
| C2 | C4 | C | N1 | 1.7° | 0.0° |
| C4 | C2 | N3 | H1 | 179.3° | 179.9° |
| C | C4 | C2 | N2 | 0.0° | 0.0° |
| C4 | C | N | N1 | 178.5° | 180.0° |
| C4 | C | N1 | C1 | 1.5° | 0.1° |
| C4 | C | N | H3 | 178.5° | 0.0° |
| C4 | C | N | H4 | 61.5° | 179.9° |
| C2 | N2 | C1 | N1 | 2.0° | 0.1° |
| N2 | C2 | N3 | H1 | 2.2° | 0.1° |
| C2 | N2 | C1 | H5 | 178.0° | 180.0° |
| N2 | C1 | N1 | C | 0.5° | 0.1° |
| N2 | C1 | N1 | H5 | 180.0° | 179.9° |
| N | C | N1 | C1 | 177.0° | 179.9° |
| C | N | H3 | H4 | 120.0° | 180.0° |
| N1 | C | N | H3 | 0.0° | 180.0° |
| N1 | C | N | H4 | 120.0° | 0.0° |
| C | N1 | C1 | H5 | 179.5° | 179.9° |
