KBZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | trip | 1.14Å | 1.14Å | |
| C | C1 | sing | 1.43Å | 1.44Å | |
| C1 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.77Å | |
| N1 | S | sing | 1.66Å | 1.58Å | |
| O | S | doub | 1.42Å | 1.44Å | |
| S | O1 | doub | 1.42Å | 1.45Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 178.5° | 180.0° |
| C | C1 | C6 | 120.1° | 120.2° |
| C | C1 | C2 | 120.2° | 120.1° |
| C6 | C1 | C2 | 119.7° | 119.7° |
| C1 | C6 | C5 | 120.2° | 119.9° |
| C1 | C6 | H2 | 119.9° | 120.0° |
| C1 | C2 | C3 | 120.3° | 119.9° |
| C1 | C2 | H5 | 119.8° | 120.1° |
| C6 | C5 | C4 | 119.8° | 120.1° |
| C6 | C5 | H1 | 120.1° | 120.0° |
| C5 | C6 | H2 | 119.9° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.2° |
| C3 | C2 | H5 | 119.9° | 120.1° |
| C2 | C3 | H6 | 120.2° | 119.9° |
| C5 | C4 | C3 | 120.4° | 120.3° |
| C5 | C4 | S | 119.7° | 119.8° |
| C4 | C5 | H1 | 120.1° | 119.9° |
| C3 | C4 | S | 119.7° | 119.9° |
| C4 | C3 | H6 | 120.2° | 119.9° |
| C4 | S | N1 | 108.1° | 107.2° |
| C4 | S | O | 105.7° | 106.4° |
| C4 | S | O1 | 105.1° | 106.4° |
| N1 | S | O | 110.1° | 106.4° |
| N1 | S | O1 | 110.2° | 106.4° |
| S | N1 | H3 | 109.5° | 120.0° |
| S | N1 | H4 | 109.5° | 120.0° |
| O | S | O1 | 117.0° | 123.2° |
| H3 | N1 | H4 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | C6 | 159.8° | 104.6° |
| N | C | C1 | C2 | 18.9° | 75.4° |
| C | C1 | C6 | C2 | 178.7° | 180.0° |
| C | C1 | C6 | C5 | 178.2° | 180.0° |
| C | C1 | C2 | C3 | 178.5° | 179.7° |
| C | C1 | C6 | H2 | 1.8° | 0.0° |
| C | C1 | C2 | H5 | 1.5° | 0.0° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | H1 | 179.5° | 180.0° |
| C6 | C1 | C2 | H5 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C1 | C2 | C3 | H5 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.6° |
| C2 | C1 | C6 | H2 | 179.5° | 179.9° |
| C1 | C2 | C3 | H6 | 179.9° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C6 | C5 | C4 | S | 176.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.6° |
| C2 | C3 | C4 | H6 | 180.0° | 179.5° |
| C2 | C3 | C4 | S | 175.7° | 179.7° |
| C5 | C4 | C3 | S | 175.9° | 179.7° |
| C5 | C4 | S | N1 | 135.3° | 90.0° |
| C5 | C4 | S | O | 17.4° | 156.5° |
| C5 | C4 | S | O1 | 107.0° | 23.5° |
| C4 | C5 | C6 | H2 | 179.5° | 180.0° |
| C5 | C4 | C3 | H6 | 179.8° | 180.0° |
| C3 | C4 | S | N1 | 48.8° | 90.3° |
| C3 | C4 | S | O | 166.7° | 23.2° |
| C3 | C4 | S | O1 | 68.9° | 156.2° |
| C3 | C4 | C5 | H1 | 179.9° | 179.7° |
| C4 | C3 | C2 | H5 | 179.9° | 179.7° |
| C4 | S | N1 | O | 115.0° | 113.6° |
| C4 | S | N1 | O1 | 114.3° | 113.5° |
| C4 | S | O | O1 | 116.5° | 123.0° |
| S | C4 | C5 | H1 | 4.0° | 0.0° |
| C4 | S | N1 | H3 | 180.0° | 150.0° |
| C4 | S | N1 | H4 | 60.0° | 30.0° |
| S | C4 | C3 | H6 | 4.3° | 0.3° |
| N1 | S | O | O1 | 126.9° | 122.9° |
| S | N1 | H3 | H4 | 120.0° | 179.9° |
| O | S | N1 | H3 | 64.9° | 36.4° |
| O | S | N1 | H4 | 55.0° | 143.5° |
| O1 | S | N1 | H3 | 65.7° | 96.5° |
| O1 | S | N1 | H4 | 174.3° | 83.6° |
| H1 | C5 | C6 | H2 | 0.5° | 0.1° |
| H5 | C2 | C3 | H6 | 0.1° | 0.2° |
