K0D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | S | sing | 1.56Å | 1.68Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.31Å | Aromatic |
| O1 | C6 | doub | 1.22Å | 1.22Å | |
| S | N1 | sing | 1.56Å | 1.66Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.52Å | |
| C7 | C8 | sing | 1.39Å | 1.49Å | Aromatic |
| C6 | N | sing | 1.35Å | 1.40Å | |
| C4 | C3 | sing | 1.53Å | 1.57Å | |
| N1 | C8 | doub | 1.30Å | 1.29Å | Aromatic |
| N | C3 | sing | 1.47Å | 1.53Å | |
| N | C2 | sing | 1.47Å | 1.46Å | |
| C3 | C5 | sing | 1.53Å | 1.60Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C5 | O | sing | 1.43Å | 1.43Å | |
| C1 | O | sing | 1.43Å | 1.42Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | N2 | C7 | 108.4° | 108.3° |
| N2 | S | N1 | 97.4° | 99.0° |
| N2 | C7 | C6 | 120.5° | 124.1° |
| N2 | C7 | C8 | 111.8° | 111.8° |
| O1 | C6 | C7 | 114.9° | 120.0° |
| O1 | C6 | N | 119.8° | 120.0° |
| S | N1 | C8 | 108.4° | 108.8° |
| C6 | C7 | C8 | 127.6° | 124.1° |
| C7 | C6 | N | 125.0° | 120.0° |
| C7 | C8 | N1 | 114.0° | 112.2° |
| C7 | C8 | H6 | 123.0° | 123.9° |
| C6 | N | C3 | 125.7° | 121.0° |
| C6 | N | C2 | 126.3° | 121.0° |
| C4 | C3 | N | 118.9° | 109.7° |
| C4 | C3 | C5 | 106.1° | 109.6° |
| C3 | C4 | H1 | 109.5° | 109.5° |
| C3 | C4 | H2 | 109.5° | 109.5° |
| C3 | C4 | H3 | 109.5° | 109.4° |
| C4 | C3 | H13 | 107.6° | 109.7° |
| N1 | C8 | H6 | 123.0° | 123.9° |
| C3 | N | C2 | 107.6° | 118.1° |
| N | C3 | C5 | 108.4° | 108.4° |
| N | C3 | H13 | 108.0° | 109.7° |
| N | C2 | C1 | 104.8° | 108.4° |
| N | C2 | H11 | 110.6° | 109.7° |
| N | C2 | H12 | 110.6° | 109.6° |
| C3 | C5 | O | 115.8° | 109.2° |
| C3 | C5 | H4 | 107.9° | 109.5° |
| C3 | C5 | H5 | 107.9° | 109.6° |
| C5 | C3 | H13 | 107.2° | 109.7° |
| C2 | C1 | O | 105.8° | 109.2° |
| C2 | C1 | C | 109.4° | 109.5° |
| C2 | C1 | H10 | 110.0° | 109.6° |
| C1 | C2 | H11 | 110.6° | 109.7° |
| C1 | C2 | H12 | 110.6° | 109.7° |
| C5 | O | C1 | 113.6° | 114.2° |
| O | C5 | H4 | 107.9° | 109.5° |
| O | C5 | H5 | 107.9° | 109.6° |
| O | C1 | C | 109.5° | 109.5° |
| O | C1 | H10 | 111.8° | 109.5° |
| C1 | C | H7 | 109.5° | 109.4° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.5° | 109.4° |
| C | C1 | H10 | 110.2° | 109.5° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H1 | C4 | H3 | 109.4° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.4° | 109.5° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.5° | 109.6° |
| H8 | C | H9 | 109.4° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | N2 | C7 | C6 | 174.8° | 179.9° |
| S | N2 | C7 | C8 | 0.9° | 0.0° |
| N2 | S | N1 | C8 | 0.3° | 0.0° |
| N2 | C7 | C6 | O1 | 5.5° | 172.8° |
| C7 | N2 | S | N1 | 0.7° | 0.0° |
| N2 | C7 | C6 | C8 | 174.9° | 180.0° |
| N2 | C7 | C6 | N | 167.9° | 7.1° |
| N2 | C7 | C8 | N1 | 0.7° | 0.0° |
| N2 | C7 | C8 | H6 | 179.3° | 180.0° |
| O1 | C6 | C7 | N | 173.4° | 179.9° |
| O1 | C6 | C7 | C8 | 169.4° | 7.2° |
| O1 | C6 | N | C3 | 29.5° | 6.5° |
| O1 | C6 | N | C2 | 159.2° | 173.4° |
| S | N1 | C8 | C7 | 0.1° | 0.0° |
| S | N1 | C8 | H6 | 179.9° | 180.0° |
| C6 | C7 | C8 | N1 | 174.6° | 180.0° |
| C7 | C6 | N | C3 | 157.4° | 173.4° |
| C7 | C6 | N | C2 | 13.9° | 6.6° |
| C6 | C7 | C8 | H6 | 5.4° | 0.0° |
| C8 | C7 | C6 | N | 17.2° | 172.9° |
| C7 | C8 | N1 | H6 | 180.0° | 180.0° |
| C6 | N | C3 | C4 | 1.2° | 9.8° |
| C6 | N | C3 | C2 | 172.7° | 179.9° |
| C6 | N | C3 | C5 | 120.0° | 129.5° |
| C6 | N | C2 | C1 | 100.4° | 129.5° |
| C6 | N | C2 | H11 | 18.9° | 9.8° |
| C6 | N | C2 | H12 | 140.3° | 110.8° |
| C6 | N | C3 | H13 | 124.2° | 110.7° |
| C4 | C3 | N | C5 | 121.2° | 119.7° |
| C4 | C3 | N | H13 | 123.0° | 120.6° |
| C4 | C3 | N | C2 | 173.9° | 170.2° |
| C4 | C3 | C5 | H13 | 114.8° | 120.5° |
| C4 | C3 | C5 | O | 167.3° | 172.0° |
| C3 | C4 | H1 | H2 | 120.0° | 120.0° |
| C3 | C4 | H1 | H3 | 120.0° | 119.9° |
| C3 | C4 | H2 | H3 | 120.0° | 120.0° |
| C4 | C3 | C5 | H4 | 71.8° | 52.2° |
| C4 | C3 | C5 | H5 | 46.4° | 68.0° |
| N | C3 | C5 | H13 | 116.4° | 119.8° |
| C3 | N | C2 | C1 | 72.2° | 50.5° |
| N | C3 | C5 | O | 38.5° | 52.3° |
| N | C3 | C4 | H1 | 180.0° | 51.3° |
| N | C3 | C4 | H2 | 60.0° | 171.3° |
| N | C3 | C4 | H3 | 60.0° | 68.7° |
| N | C3 | C5 | H4 | 159.4° | 67.6° |
| N | C3 | C5 | H5 | 82.4° | 172.3° |
| C3 | N | C2 | H11 | 168.5° | 170.3° |
| C3 | N | C2 | H12 | 47.0° | 69.2° |
| C2 | N | C3 | C5 | 52.7° | 50.5° |
| N | C2 | C1 | H11 | 119.3° | 119.8° |
| N | C2 | C1 | H12 | 119.3° | 119.7° |
| N | C2 | C1 | O | 75.8° | 52.3° |
| N | C2 | C1 | C | 166.4° | 172.2° |
| N | C2 | C1 | H10 | 45.2° | 67.7° |
| N | C2 | H11 | H12 | 122.2° | 120.5° |
| C2 | N | C3 | H13 | 63.1° | 69.2° |
| C3 | C5 | O | H4 | 120.9° | 119.9° |
| C3 | C5 | O | H5 | 120.9° | 120.0° |
| C3 | C5 | O | C1 | 44.5° | 62.5° |
| C5 | C3 | C4 | H1 | 57.7° | 67.7° |
| C5 | C3 | C4 | H2 | 177.7° | 52.3° |
| C5 | C3 | C4 | H3 | 62.3° | 172.4° |
| C3 | C5 | H4 | H5 | 117.1° | 120.2° |
| C2 | C1 | O | C5 | 60.8° | 62.5° |
| C2 | C1 | O | C | 117.8° | 120.0° |
| C2 | C1 | O | H10 | 119.8° | 120.0° |
| C2 | C1 | C | H10 | 121.1° | 120.2° |
| C2 | C1 | C | H7 | 180.0° | 179.8° |
| C2 | C1 | C | H8 | 60.0° | 60.2° |
| C2 | C1 | C | H9 | 60.0° | 59.7° |
| C1 | C2 | H11 | H12 | 122.2° | 120.5° |
| C5 | O | C1 | C | 178.6° | 177.5° |
| O | C5 | H4 | H5 | 117.1° | 120.1° |
| C5 | O | C1 | H10 | 58.9° | 57.5° |
| O | C5 | C3 | H13 | 77.9° | 67.5° |
| O | C1 | C | H10 | 123.4° | 120.0° |
| C1 | O | C5 | H4 | 165.5° | 57.4° |
| C1 | O | C5 | H5 | 76.4° | 177.4° |
| O | C1 | C | H7 | 64.5° | 60.0° |
| O | C1 | C | H8 | 175.5° | 180.0° |
| O | C1 | C | H9 | 55.5° | 60.1° |
| O | C1 | C2 | H11 | 165.0° | 172.0° |
| O | C1 | C2 | H12 | 43.5° | 67.4° |
| C1 | C | H7 | H8 | 120.0° | 119.9° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 119.9° |
| C | C1 | C2 | H11 | 47.1° | 68.0° |
| C | C1 | C2 | H12 | 74.3° | 52.5° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H1 | C4 | C3 | H13 | 56.8° | 171.8° |
| H2 | C4 | C3 | H13 | 63.2° | 68.2° |
| H3 | C4 | C3 | H13 | 176.8° | 51.9° |
| H4 | C5 | C3 | H13 | 43.0° | 172.6° |
| H5 | C5 | C3 | H13 | 161.2° | 52.5° |
| H7 | C | H8 | H9 | 120.0° | 120.1° |
| H7 | C | C1 | H10 | 58.9° | 60.0° |
| H8 | C | C1 | H10 | 61.1° | 60.0° |
| H9 | C | C1 | H10 | 178.9° | 179.9° |
| H10 | C1 | C2 | H11 | 74.1° | 52.1° |
| H10 | C1 | C2 | H12 | 164.5° | 172.7° |
