K0S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N | sing | 1.26Å | 1.38Å | Aromatic |
| N1 | C4 | doub | 1.30Å | 1.36Å | Aromatic |
| N | C3 | doub | 1.29Å | 1.33Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.47Å | |
| C4 | N2 | sing | 1.39Å | 1.42Å | |
| C4 | S | sing | 1.77Å | 1.77Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.45Å | |
| C3 | S | sing | 1.77Å | 1.70Å | Aromatic |
| N2 | C5 | sing | 1.35Å | 1.45Å | |
| C7 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.51Å | |
| C5 | O | doub | 1.22Å | 1.23Å | |
| C6 | N3 | doub | 1.33Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| N3 | C10 | sing | 1.31Å | 1.35Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | N1 | C4 | 113.1° | 117.7° |
| N1 | N | C3 | 112.9° | 117.9° |
| N1 | C4 | N2 | 129.7° | 126.2° |
| N1 | C4 | S | 110.6° | 107.7° |
| N | C3 | C2 | 131.4° | 126.1° |
| N | C3 | S | 114.4° | 107.8° |
| C | C1 | C2 | 106.9° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.4° | 109.5° |
| C1 | C | H6 | 109.4° | 109.5° |
| C | C1 | H7 | 110.1° | 109.5° |
| C | C1 | H8 | 110.1° | 109.4° |
| C1 | C2 | C3 | 114.1° | 109.4° |
| C2 | C1 | H7 | 110.1° | 109.5° |
| C2 | C1 | H8 | 110.1° | 109.5° |
| C1 | C2 | H9 | 108.3° | 109.4° |
| C1 | C2 | H10 | 108.3° | 109.5° |
| N2 | C4 | S | 119.7° | 126.2° |
| C4 | N2 | C5 | 124.4° | 120.0° |
| C4 | N2 | H12 | 117.8° | 120.0° |
| C4 | S | C3 | 88.9° | 88.9° |
| C2 | C3 | S | 114.1° | 126.1° |
| C3 | C2 | H9 | 108.3° | 109.5° |
| C3 | C2 | H10 | 108.3° | 109.5° |
| N2 | C5 | C6 | 117.6° | 120.0° |
| N2 | C5 | O | 124.5° | 120.0° |
| C5 | N2 | H12 | 117.8° | 120.0° |
| C8 | C7 | C6 | 117.1° | 119.0° |
| C7 | C8 | C9 | 119.9° | 118.5° |
| C8 | C7 | H1 | 121.5° | 120.5° |
| C7 | C8 | H2 | 120.1° | 120.7° |
| C7 | C6 | C5 | 119.7° | 119.7° |
| C7 | C6 | N3 | 123.8° | 120.5° |
| C6 | C7 | H1 | 121.4° | 120.5° |
| C8 | C9 | C10 | 118.9° | 119.4° |
| C9 | C8 | H2 | 120.0° | 120.8° |
| C8 | C9 | H11 | 120.5° | 120.3° |
| C6 | C5 | O | 117.9° | 120.0° |
| C5 | C6 | N3 | 116.5° | 119.7° |
| C6 | N3 | C10 | 117.6° | 121.7° |
| C9 | C10 | N3 | 122.7° | 120.9° |
| C9 | C10 | H3 | 118.6° | 119.5° |
| C10 | C9 | H11 | 120.6° | 120.4° |
| N3 | C10 | H3 | 118.7° | 119.6° |
| H4 | C | H5 | 109.5° | 109.5° |
| H4 | C | H6 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.4° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | N1 | C4 | N2 | 177.4° | 180.0° |
| N | N1 | C4 | S | 0.2° | 0.0° |
| N1 | N | C3 | C2 | 176.6° | 180.0° |
| N1 | N | C3 | S | 0.7° | 0.0° |
| C4 | N1 | N | C3 | 0.6° | 0.1° |
| N1 | C4 | N2 | S | 177.5° | 179.9° |
| N1 | C4 | S | C3 | 0.2° | 0.0° |
| N1 | C4 | N2 | C5 | 179.8° | 0.0° |
| N1 | C4 | N2 | H12 | 0.2° | 180.0° |
| N | C3 | C2 | C1 | 28.5° | 90.0° |
| N | C3 | S | C4 | 0.5° | 0.0° |
| N | C3 | C2 | S | 177.3° | 179.9° |
| N | C3 | C2 | H9 | 149.1° | 29.9° |
| N | C3 | C2 | H10 | 92.2° | 150.0° |
| C | C1 | C2 | H7 | 119.6° | 120.0° |
| C | C1 | C2 | H8 | 119.6° | 120.0° |
| C | C1 | C2 | C3 | 174.6° | 180.0° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C | C1 | H7 | H8 | 121.2° | 120.0° |
| C | C1 | C2 | H9 | 64.7° | 60.0° |
| C | C1 | C2 | H10 | 53.9° | 60.0° |
| C1 | C2 | C3 | H9 | 120.7° | 119.9° |
| C1 | C2 | C3 | H10 | 120.7° | 120.0° |
| C1 | C2 | C3 | S | 154.2° | 90.0° |
| C2 | C1 | C | H4 | 180.0° | 180.0° |
| C2 | C1 | C | H5 | 60.0° | 60.0° |
| C2 | C1 | C | H6 | 60.0° | 60.0° |
| C2 | C1 | H7 | H8 | 121.2° | 120.0° |
| C1 | C2 | H9 | H10 | 117.9° | 120.0° |
| N2 | C4 | S | C3 | 178.1° | 180.0° |
| C4 | N2 | C5 | H12 | 180.0° | 180.0° |
| C4 | N2 | C5 | C6 | 178.3° | 180.0° |
| C4 | N2 | C5 | O | 2.9° | 0.0° |
| C4 | S | C3 | C2 | 177.3° | 180.0° |
| S | C4 | N2 | C5 | 2.7° | 179.9° |
| S | C4 | N2 | H12 | 177.3° | 0.1° |
| C3 | C2 | C1 | H7 | 55.0° | 60.0° |
| C3 | C2 | C1 | H8 | 65.8° | 60.0° |
| C3 | C2 | H9 | H10 | 117.9° | 120.0° |
| S | C3 | C2 | H9 | 33.6° | 150.0° |
| S | C3 | C2 | H10 | 85.1° | 29.9° |
| N2 | C5 | C6 | C7 | 56.2° | 179.9° |
| N2 | C5 | C6 | O | 178.9° | 180.0° |
| N2 | C5 | C6 | N3 | 126.8° | 0.0° |
| C8 | C7 | C6 | H1 | 180.0° | 179.9° |
| C7 | C8 | C9 | H2 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 176.0° | 180.0° |
| C8 | C7 | C6 | N3 | 0.7° | 0.1° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C7 | C8 | C9 | H11 | 179.8° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C5 | N3 | 177.0° | 179.9° |
| C7 | C6 | C5 | O | 122.7° | 0.0° |
| C7 | C6 | N3 | C10 | 1.0° | 0.1° |
| C6 | C7 | C8 | H2 | 179.9° | 180.0° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | N3 | 0.1° | 0.0° |
| C9 | C8 | C7 | H1 | 179.9° | 179.9° |
| C8 | C9 | C10 | H3 | 179.9° | 179.9° |
| C5 | C6 | N3 | C10 | 175.8° | 179.9° |
| C5 | C6 | C7 | H1 | 4.0° | 0.1° |
| C6 | C5 | N2 | H12 | 1.8° | 0.0° |
| O | C5 | C6 | N3 | 54.2° | 179.9° |
| O | C5 | N2 | H12 | 177.1° | 180.0° |
| C6 | N3 | C10 | C9 | 0.7° | 0.1° |
| N3 | C6 | C7 | H1 | 179.3° | 180.0° |
| C6 | N3 | C10 | H3 | 179.3° | 180.0° |
| C9 | C10 | N3 | H3 | 180.0° | 179.9° |
| C10 | C9 | C8 | H2 | 179.8° | 180.0° |
| N3 | C10 | C9 | H11 | 179.9° | 179.9° |
| H1 | C7 | C8 | H2 | 0.1° | 0.0° |
| H2 | C8 | C9 | H11 | 0.2° | 0.1° |
| H3 | C10 | C9 | H11 | 0.1° | 0.0° |
| H4 | C | H5 | H6 | 120.0° | 120.0° |
| H4 | C | C1 | H7 | 60.4° | 60.0° |
| H4 | C | C1 | H8 | 60.4° | 60.0° |
| H5 | C | C1 | H7 | 59.6° | 60.0° |
| H5 | C | C1 | H8 | 179.6° | 180.0° |
| H6 | C | C1 | H7 | 179.6° | 180.0° |
| H6 | C | C1 | H8 | 59.6° | 60.0° |
| H7 | C1 | C2 | H9 | 175.7° | 180.0° |
| H7 | C1 | C2 | H10 | 65.6° | 60.0° |
| H8 | C1 | C2 | H9 | 54.9° | 59.9° |
| H8 | C1 | C2 | H10 | 173.5° | 180.0° |
