K1A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | O | sing | 1.21Å | 1.36Å | Aromatic |
| N2 | C4 | doub | 1.30Å | 1.35Å | Aromatic |
| O | C6 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.48Å | |
| C4 | C3 | sing | 1.41Å | 1.46Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.46Å | |
| C6 | C3 | doub | 1.35Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.48Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C8 | sing | 1.34Å | 1.41Å | |
| N1 | N | sing | 1.38Å | 1.37Å | |
| O1 | C8 | doub | 1.22Å | 1.23Å | |
| C8 | S | sing | 1.72Å | 1.80Å | |
| N | C1 | doub | 1.29Å | 1.32Å | |
| C1 | S | sing | 1.77Å | 1.76Å | |
| C1 | C | sing | 1.51Å | 1.48Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | N2 | C4 | 109.3° | 111.6° |
| N2 | O | C6 | 109.3° | 111.6° |
| N2 | C4 | C5 | 123.2° | 126.8° |
| N2 | C4 | C3 | 107.5° | 106.4° |
| O | C6 | C7 | 116.1° | 126.8° |
| O | C6 | C3 | 108.8° | 106.4° |
| C5 | C4 | C3 | 129.3° | 126.8° |
| C4 | C5 | H1 | 109.5° | 109.5° |
| C4 | C5 | H2 | 109.4° | 109.4° |
| C4 | C5 | H3 | 109.4° | 109.5° |
| C4 | C3 | C6 | 105.1° | 104.0° |
| C4 | C3 | C2 | 125.8° | 128.0° |
| C7 | C6 | C3 | 135.1° | 126.8° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| C6 | C7 | H6 | 109.5° | 109.5° |
| C6 | C3 | C2 | 129.1° | 128.0° |
| C3 | C2 | N1 | 107.7° | 109.5° |
| C3 | C2 | H10 | 109.9° | 109.5° |
| C3 | C2 | H11 | 109.9° | 109.5° |
| C2 | N1 | C8 | 122.0° | 121.7° |
| C2 | N1 | N | 118.7° | 121.7° |
| N1 | C2 | H10 | 109.9° | 109.4° |
| N1 | C2 | H11 | 109.9° | 109.4° |
| C8 | N1 | N | 119.0° | 116.6° |
| N1 | C8 | O1 | 125.0° | 127.3° |
| N1 | C8 | S | 105.3° | 105.5° |
| N1 | N | C1 | 110.4° | 117.3° |
| O1 | C8 | S | 129.6° | 127.3° |
| C8 | S | C1 | 89.9° | 94.9° |
| N | C1 | S | 115.3° | 105.8° |
| N | C1 | C | 124.1° | 127.1° |
| S | C1 | C | 120.6° | 127.1° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H1 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H4 | C7 | H6 | 109.5° | 109.4° |
| H5 | C7 | H6 | 109.4° | 109.4° |
| H7 | C | H8 | 109.4° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | N2 | C4 | C5 | 179.3° | 180.0° |
| O | N2 | C4 | C3 | 0.1° | 0.3° |
| N2 | O | C6 | C7 | 179.0° | 179.9° |
| N2 | O | C6 | C3 | 0.0° | 0.1° |
| C4 | N2 | O | C6 | 0.0° | 0.2° |
| N2 | C4 | C5 | C3 | 179.1° | 179.7° |
| N2 | C4 | C3 | C6 | 0.1° | 0.2° |
| N2 | C4 | C3 | C2 | 179.6° | 179.8° |
| N2 | C4 | C5 | H1 | 0.0° | 90.3° |
| N2 | C4 | C5 | H2 | 120.0° | 29.7° |
| N2 | C4 | C5 | H3 | 120.0° | 149.7° |
| O | C6 | C3 | C4 | 0.1° | 0.1° |
| O | C6 | C7 | C3 | 178.7° | 179.9° |
| O | C6 | C3 | C2 | 179.6° | 179.9° |
| O | C6 | C7 | H4 | 0.0° | 89.9° |
| O | C6 | C7 | H5 | 120.0° | 30.2° |
| O | C6 | C7 | H6 | 120.0° | 150.2° |
| C5 | C4 | C3 | C6 | 179.2° | 180.0° |
| C5 | C4 | C3 | C2 | 1.2° | 0.0° |
| C4 | C5 | H1 | H2 | 120.0° | 120.0° |
| C4 | C5 | H1 | H3 | 120.0° | 120.0° |
| C4 | C5 | H2 | H3 | 120.0° | 120.0° |
| C4 | C3 | C6 | C7 | 178.7° | 180.0° |
| C4 | C3 | C6 | C2 | 179.7° | 180.0° |
| C4 | C3 | C2 | N1 | 111.2° | 90.0° |
| C3 | C4 | C5 | H1 | 179.2° | 90.0° |
| C3 | C4 | C5 | H2 | 60.9° | 150.0° |
| C3 | C4 | C5 | H3 | 59.1° | 30.0° |
| C4 | C3 | C2 | H10 | 129.0° | 30.0° |
| C4 | C3 | C2 | H11 | 8.5° | 150.0° |
| C7 | C6 | C3 | C2 | 1.7° | 0.0° |
| C6 | C7 | H4 | H5 | 120.0° | 120.1° |
| C6 | C7 | H4 | H6 | 120.0° | 120.0° |
| C6 | C7 | H5 | H6 | 120.0° | 120.1° |
| C6 | C3 | C2 | N1 | 68.3° | 90.0° |
| C3 | C6 | C7 | H4 | 178.7° | 90.0° |
| C3 | C6 | C7 | H5 | 58.6° | 149.9° |
| C3 | C6 | C7 | H6 | 61.3° | 29.9° |
| C6 | C3 | C2 | H10 | 51.4° | 150.0° |
| C6 | C3 | C2 | H11 | 171.9° | 30.0° |
| C3 | C2 | N1 | H10 | 119.7° | 120.0° |
| C3 | C2 | N1 | H11 | 119.7° | 120.0° |
| C3 | C2 | N1 | C8 | 82.4° | 90.0° |
| C3 | C2 | N1 | N | 91.9° | 90.3° |
| C3 | C2 | H10 | H11 | 120.8° | 120.0° |
| C2 | N1 | C8 | N | 174.3° | 179.8° |
| C2 | N1 | C8 | O1 | 8.9° | 0.2° |
| C2 | N1 | C8 | S | 172.7° | 179.8° |
| C2 | N1 | N | C1 | 173.0° | 179.8° |
| N1 | C2 | H10 | H11 | 120.8° | 120.0° |
| N1 | C8 | O1 | S | 178.0° | 179.9° |
| C8 | N1 | N | C1 | 1.4° | 0.0° |
| N1 | C8 | S | C1 | 1.0° | 0.0° |
| C8 | N1 | C2 | H10 | 157.9° | 150.0° |
| C8 | N1 | C2 | H11 | 37.4° | 30.0° |
| N | N1 | C8 | O1 | 176.8° | 180.0° |
| N | N1 | C8 | S | 1.6° | 0.0° |
| N1 | N | C1 | S | 0.5° | 0.0° |
| N1 | N | C1 | C | 179.3° | 180.0° |
| N | N1 | C2 | H10 | 27.8° | 29.7° |
| N | N1 | C2 | H11 | 148.4° | 149.8° |
| O1 | C8 | S | C1 | 177.3° | 180.0° |
| C8 | S | C1 | N | 0.3° | 0.0° |
| C8 | S | C1 | C | 179.8° | 180.0° |
| N | C1 | S | C | 179.8° | 180.0° |
| N | C1 | C | H7 | 0.0° | 90.1° |
| N | C1 | C | H8 | 120.0° | 149.9° |
| N | C1 | C | H9 | 120.0° | 30.0° |
| S | C1 | C | H7 | 179.8° | 90.0° |
| S | C1 | C | H8 | 60.2° | 30.0° |
| S | C1 | C | H9 | 59.8° | 150.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H4 | C7 | H5 | H6 | 120.0° | 119.9° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
