K2S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N | sing | 1.46Å | 1.44Å | |
| C4 | C3 | sing | 1.51Å | 1.48Å | |
| O | S | doub | 1.42Å | 1.44Å | |
| N | C | sing | 1.47Å | 1.48Å | |
| N | S | sing | 1.66Å | 1.64Å | |
| C3 | C2 | doub | 1.35Å | 1.46Å | Aromatic |
| C3 | N1 | sing | 1.35Å | 1.32Å | Aromatic |
| S | C2 | sing | 1.76Å | 1.62Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| C2 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | C | 111.5° | 120.0° |
| C1 | N | S | 121.4° | 120.0° |
| N | C1 | H11 | 109.5° | 109.5° |
| N | C1 | H12 | 109.5° | 109.5° |
| N | C1 | H13 | 109.5° | 109.4° |
| C4 | C3 | C2 | 131.4° | 126.2° |
| C4 | C3 | N1 | 118.6° | 126.1° |
| C3 | C4 | H2 | 109.5° | 109.4° |
| C3 | C4 | H3 | 109.4° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| O | S | N | 110.3° | 106.4° |
| O | S | C2 | 106.6° | 106.4° |
| O | S | O1 | 116.9° | 123.2° |
| C | N | S | 127.1° | 120.0° |
| N | C | H8 | 109.5° | 109.4° |
| N | C | H9 | 109.5° | 109.4° |
| N | C | H10 | 109.4° | 109.5° |
| N | S | C2 | 108.2° | 107.2° |
| N | S | O1 | 105.7° | 106.4° |
| C2 | C3 | N1 | 110.0° | 107.8° |
| C3 | C2 | S | 134.3° | 126.0° |
| C3 | C2 | C5 | 103.9° | 108.0° |
| C3 | N1 | N2 | 106.2° | 107.9° |
| C3 | N1 | H1 | 126.9° | 126.0° |
| C2 | S | O1 | 108.9° | 106.4° |
| S | C2 | C5 | 121.8° | 126.0° |
| C2 | C5 | N2 | 107.4° | 108.2° |
| C2 | C5 | C6 | 128.6° | 125.9° |
| N1 | N2 | C5 | 112.5° | 108.2° |
| N2 | N1 | H1 | 126.9° | 126.1° |
| N2 | C5 | C6 | 123.9° | 125.9° |
| C5 | C6 | H5 | 109.5° | 109.4° |
| C5 | C6 | H6 | 109.5° | 109.4° |
| C5 | C6 | H7 | 109.4° | 109.4° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H2 | C4 | H4 | 109.5° | 109.4° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H5 | C6 | H7 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N | S | O | 23.4° | 156.5° |
| C1 | N | C | S | 176.6° | 180.0° |
| C1 | N | S | C2 | 92.8° | 90.0° |
| C1 | N | S | O1 | 150.6° | 23.5° |
| C1 | N | C | H8 | 180.0° | 90.0° |
| C1 | N | C | H9 | 60.0° | 30.0° |
| C1 | N | C | H10 | 60.0° | 150.0° |
| N | C1 | H11 | H12 | 120.0° | 120.0° |
| N | C1 | H11 | H13 | 120.0° | 120.0° |
| N | C1 | H12 | H13 | 120.0° | 119.9° |
| C4 | C3 | C2 | N1 | 176.7° | 179.9° |
| C4 | C3 | C2 | S | 7.4° | 0.2° |
| C4 | C3 | C2 | C5 | 174.8° | 179.8° |
| C4 | C3 | N1 | N2 | 176.1° | 179.9° |
| C4 | C3 | N1 | H1 | 3.9° | 0.2° |
| C3 | C4 | H2 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H4 | 120.0° | 120.0° |
| C3 | C4 | H3 | H4 | 120.0° | 120.1° |
| O | S | N | C | 152.9° | 23.5° |
| O | S | N | C2 | 116.2° | 113.5° |
| O | S | N | O1 | 127.2° | 132.9° |
| O | S | C2 | C3 | 109.9° | 24.0° |
| O | S | C2 | O1 | 126.9° | 132.9° |
| O | S | C2 | C5 | 72.6° | 156.5° |
| C | N | S | C2 | 90.9° | 90.0° |
| C | N | S | O1 | 25.7° | 156.5° |
| N | C | H8 | H9 | 120.0° | 119.9° |
| N | C | H8 | H10 | 120.0° | 120.0° |
| N | C | H9 | H10 | 120.0° | 120.0° |
| C | N | C1 | H11 | 180.0° | 90.0° |
| C | N | C1 | H12 | 60.0° | 150.0° |
| C | N | C1 | H13 | 60.0° | 30.0° |
| N | S | C2 | C3 | 8.7° | 89.6° |
| N | S | C2 | O1 | 114.5° | 113.5° |
| N | S | C2 | C5 | 168.8° | 90.0° |
| S | N | C | H8 | 3.4° | 90.0° |
| S | N | C | H9 | 116.6° | 150.0° |
| S | N | C | H10 | 123.4° | 30.0° |
| S | N | C1 | H11 | 3.2° | 90.0° |
| S | N | C1 | H12 | 123.2° | 30.0° |
| S | N | C1 | H13 | 116.8° | 150.0° |
| C3 | C2 | S | C5 | 177.5° | 179.5° |
| C3 | C2 | S | O1 | 123.1° | 156.9° |
| C2 | C3 | N1 | N2 | 1.1° | 0.0° |
| C3 | C2 | C5 | N2 | 1.9° | 0.4° |
| C3 | C2 | C5 | C6 | 174.1° | 180.0° |
| C2 | C3 | N1 | H1 | 178.9° | 179.7° |
| C2 | C3 | C4 | H2 | 87.8° | 90.0° |
| C2 | C3 | C4 | H3 | 152.2° | 150.0° |
| C2 | C3 | C4 | H4 | 32.2° | 29.9° |
| N1 | C3 | C2 | S | 175.9° | 179.9° |
| N1 | C3 | C2 | C5 | 1.9° | 0.3° |
| C3 | N1 | N2 | H1 | 180.0° | 179.8° |
| C3 | N1 | N2 | C5 | 0.2° | 0.2° |
| N1 | C3 | C4 | H2 | 88.6° | 90.1° |
| N1 | C3 | C4 | H3 | 31.4° | 29.9° |
| N1 | C3 | C4 | H4 | 151.3° | 150.0° |
| S | C2 | C5 | N2 | 176.2° | 180.0° |
| S | C2 | C5 | C6 | 7.8° | 0.4° |
| O1 | S | C2 | C5 | 54.4° | 23.5° |
| C2 | C5 | N2 | N1 | 1.4° | 0.4° |
| C2 | C5 | N2 | C6 | 176.2° | 179.6° |
| C2 | C5 | C6 | H5 | 175.4° | 90.4° |
| C2 | C5 | C6 | H6 | 55.4° | 29.6° |
| C2 | C5 | C6 | H7 | 64.6° | 149.6° |
| N1 | N2 | C5 | C6 | 174.8° | 180.0° |
| C5 | N2 | N1 | H1 | 179.8° | 180.0° |
| N2 | C5 | C6 | H5 | 0.0° | 90.0° |
| N2 | C5 | C6 | H6 | 120.0° | 150.0° |
| N2 | C5 | C6 | H7 | 120.0° | 30.0° |
| C5 | C6 | H5 | H6 | 120.0° | 120.0° |
| C5 | C6 | H5 | H7 | 120.0° | 119.9° |
| C5 | C6 | H6 | H7 | 120.0° | 119.9° |
| H2 | C4 | H3 | H4 | 120.0° | 120.0° |
| H5 | C6 | H6 | H7 | 120.0° | 120.1° |
| H8 | C | H9 | H10 | 120.0° | 120.1° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
