K04
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N1 | doub | 1.28Å | 1.25Å | Aromatic |
| N2 | S | sing | 1.70Å | 1.76Å | Aromatic |
| N1 | C7 | sing | 1.31Å | 1.40Å | Aromatic |
| S | C6 | sing | 1.72Å | 1.76Å | Aromatic |
| C7 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
| C6 | N | sing | 1.40Å | 1.34Å | |
| O1 | C5 | doub | 1.21Å | 1.22Å | |
| N | C5 | sing | 1.35Å | 1.42Å | |
| C5 | C4 | sing | 1.51Å | 1.55Å | |
| C4 | O | sing | 1.43Å | 1.41Å | |
| C4 | C1 | sing | 1.54Å | 1.56Å | |
| O | C3 | sing | 1.44Å | 1.43Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.55Å | 1.52Å | |
| C3 | C2 | sing | 1.55Å | 1.55Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| 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 | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | N2 | S | 114.8° | 106.6° |
| N2 | N1 | C7 | 114.4° | 118.8° |
| N2 | S | C6 | 87.3° | 94.6° |
| N1 | C7 | C6 | 112.2° | 115.5° |
| N1 | C7 | H2 | 123.9° | 122.3° |
| S | C6 | C7 | 111.4° | 104.4° |
| S | C6 | N | 124.8° | 127.8° |
| C7 | C6 | N | 123.8° | 127.8° |
| C6 | C7 | H2 | 123.9° | 122.2° |
| C6 | N | C5 | 128.3° | 120.0° |
| C6 | N | H3 | 115.9° | 120.0° |
| O1 | C5 | N | 123.4° | 120.0° |
| O1 | C5 | C4 | 118.3° | 120.0° |
| N | C5 | C4 | 118.3° | 120.0° |
| C5 | N | H3 | 115.9° | 120.0° |
| C5 | C4 | O | 114.0° | 109.8° |
| C5 | C4 | C1 | 116.5° | 109.8° |
| C5 | C4 | H1 | 107.2° | 109.9° |
| O | C4 | C1 | 102.8° | 107.6° |
| C4 | O | C3 | 106.7° | 110.0° |
| O | C4 | H1 | 108.9° | 109.9° |
| C4 | C1 | C | 116.3° | 110.8° |
| C4 | C1 | C2 | 95.4° | 102.2° |
| C1 | C4 | H1 | 107.1° | 109.8° |
| C4 | C1 | H7 | 110.0° | 110.8° |
| O | C3 | C2 | 105.7° | 105.1° |
| O | C3 | H10 | 110.4° | 110.3° |
| O | C3 | H11 | 110.4° | 110.3° |
| C | C1 | C2 | 113.5° | 110.9° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.4° | 109.4° |
| C1 | C | H6 | 109.5° | 109.5° |
| C | C1 | H7 | 110.4° | 110.8° |
| C1 | C2 | C3 | 101.1° | 101.0° |
| C2 | C1 | H7 | 110.5° | 111.0° |
| C1 | C2 | H8 | 111.5° | 111.1° |
| C1 | C2 | H9 | 111.5° | 111.1° |
| C3 | C2 | H8 | 111.5° | 111.1° |
| C3 | C2 | H9 | 111.5° | 111.2° |
| C2 | C3 | H10 | 110.4° | 110.3° |
| C2 | C3 | H11 | 110.4° | 110.4° |
| H4 | C | H5 | 109.5° | 109.4° |
| H4 | C | H6 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
| H8 | C2 | H9 | 109.5° | 111.0° |
| H10 | C3 | H11 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N2 | S | C6 | 0.0° | 0.0° |
| N2 | N1 | C7 | C6 | 0.2° | 0.0° |
| N2 | N1 | C7 | H2 | 179.8° | 179.9° |
| S | N2 | N1 | C7 | 0.1° | 0.0° |
| N2 | S | C6 | C7 | 0.1° | 0.0° |
| N2 | S | C6 | N | 177.4° | 180.0° |
| N1 | C7 | C6 | S | 0.2° | 0.1° |
| N1 | C7 | C6 | H2 | 180.0° | 179.9° |
| N1 | C7 | C6 | N | 177.4° | 180.0° |
| S | C6 | C7 | N | 177.6° | 179.9° |
| S | C6 | N | C5 | 1.8° | 0.0° |
| S | C6 | C7 | H2 | 179.8° | 179.9° |
| S | C6 | N | H3 | 178.2° | 180.0° |
| C7 | C6 | N | C5 | 179.0° | 180.0° |
| C7 | C6 | N | H3 | 0.9° | 0.1° |
| C6 | N | C5 | O1 | 3.9° | 0.0° |
| C6 | N | C5 | H3 | 180.0° | 180.0° |
| C6 | N | C5 | C4 | 176.5° | 180.0° |
| N | C6 | C7 | H2 | 2.6° | 0.1° |
| O1 | C5 | N | C4 | 179.6° | 180.0° |
| O1 | C5 | C4 | O | 61.0° | 3.5° |
| O1 | C5 | C4 | C1 | 179.5° | 114.6° |
| O1 | C5 | C4 | H1 | 59.7° | 124.5° |
| O1 | C5 | N | H3 | 176.1° | 180.0° |
| N | C5 | C4 | O | 118.7° | 176.5° |
| N | C5 | C4 | C1 | 0.9° | 65.4° |
| N | C5 | C4 | H1 | 120.7° | 55.5° |
| C5 | C4 | O | C1 | 127.0° | 119.5° |
| C5 | C4 | O | H1 | 119.6° | 121.1° |
| C5 | C4 | C1 | H1 | 119.9° | 121.0° |
| C5 | C4 | O | C3 | 166.6° | 117.8° |
| C5 | C4 | C1 | C | 62.7° | 101.0° |
| C5 | C4 | C1 | C2 | 177.8° | 140.9° |
| C4 | C5 | N | H3 | 3.5° | 0.0° |
| C5 | C4 | C1 | H7 | 63.7° | 22.5° |
| O | C4 | C1 | H1 | 114.7° | 119.5° |
| O | C4 | C1 | C | 171.8° | 139.5° |
| O | C4 | C1 | C2 | 52.3° | 21.4° |
| C4 | O | C3 | C2 | 10.0° | 24.5° |
| O | C4 | C1 | H7 | 61.8° | 97.0° |
| C4 | O | C3 | H10 | 109.4° | 143.4° |
| C4 | O | C3 | H11 | 129.4° | 94.5° |
| C1 | C4 | O | C3 | 39.5° | 1.7° |
| C4 | C1 | C | C2 | 109.1° | 112.8° |
| C4 | C1 | C | H7 | 126.2° | 123.5° |
| C4 | C1 | C2 | H7 | 113.7° | 118.3° |
| C4 | C1 | C2 | C3 | 43.8° | 34.2° |
| C4 | C1 | C | H4 | 180.0° | 60.0° |
| C4 | C1 | C | H5 | 60.0° | 180.0° |
| C4 | C1 | C | H6 | 60.0° | 60.0° |
| C4 | C1 | C2 | H8 | 162.4° | 152.1° |
| C4 | C1 | C2 | H9 | 74.9° | 83.9° |
| O | C3 | C2 | C1 | 23.8° | 36.5° |
| O | C3 | C2 | H10 | 119.4° | 118.9° |
| O | C3 | C2 | H11 | 119.4° | 119.0° |
| C3 | O | C4 | H1 | 73.8° | 121.2° |
| O | C3 | C2 | H8 | 142.4° | 154.4° |
| O | C3 | C2 | H9 | 94.9° | 81.5° |
| O | C3 | H10 | H11 | 121.7° | 122.1° |
| C | C1 | C2 | H7 | 124.6° | 123.6° |
| C | C1 | C2 | C3 | 165.4° | 152.3° |
| C | C1 | C4 | H1 | 57.1° | 20.0° |
| 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 | C2 | H8 | 75.9° | 89.8° |
| C | C1 | C2 | H9 | 46.8° | 34.3° |
| C1 | C2 | C3 | H8 | 118.6° | 117.9° |
| C1 | C2 | C3 | H9 | 118.7° | 118.0° |
| C2 | C1 | C4 | H1 | 62.4° | 98.1° |
| C2 | C1 | C | H4 | 70.9° | 52.8° |
| C2 | C1 | C | H5 | 169.1° | 67.2° |
| C2 | C1 | C | H6 | 49.1° | 172.8° |
| C1 | C2 | H8 | H9 | 123.9° | 124.1° |
| C1 | C2 | C3 | H10 | 143.2° | 155.4° |
| C1 | C2 | C3 | H11 | 95.6° | 82.5° |
| C3 | C2 | C1 | H7 | 70.0° | 84.1° |
| C3 | C2 | H8 | H9 | 123.9° | 124.3° |
| C2 | C3 | H10 | H11 | 121.8° | 122.2° |
| H1 | C4 | C1 | H7 | 176.5° | 143.5° |
| H4 | C | H5 | H6 | 120.0° | 120.0° |
| H4 | C | C1 | H7 | 53.8° | 176.5° |
| H5 | C | C1 | H7 | 66.2° | 56.6° |
| H6 | C | C1 | H7 | 173.8° | 63.5° |
| H7 | C1 | C2 | H8 | 48.7° | 33.8° |
| H7 | C1 | C2 | H9 | 171.4° | 157.9° |
| H8 | C2 | C3 | H10 | 98.2° | 86.7° |
| H8 | C2 | C3 | H11 | 23.0° | 35.4° |
| H9 | C2 | C3 | H10 | 24.5° | 37.4° |
| H9 | C2 | C3 | H11 | 145.7° | 159.6° |
