K0A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C3 | doub | 1.22Å | 1.25Å | |
| N | C1 | doub | 1.29Å | 1.31Å | Aromatic |
| N | C2 | sing | 1.33Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.49Å | |
| C3 | N1 | sing | 1.35Å | 1.41Å | |
| C | C1 | sing | 1.51Å | 1.44Å | |
| C1 | S | sing | 1.71Å | 1.76Å | Aromatic |
| C7 | N1 | sing | 1.47Å | 1.49Å | |
| C7 | C6 | sing | 1.55Å | 1.55Å | |
| C2 | C8 | doub | 1.35Å | 1.37Å | Aromatic |
| N1 | C4 | sing | 1.47Å | 1.50Å | |
| C8 | S | sing | 1.71Å | 1.70Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.47Å | |
| C6 | C5 | sing | 1.55Å | 1.56Å | |
| C4 | C5 | sing | 1.54Å | 1.54Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C3 | C2 | 117.9° | 120.0° |
| O | C3 | N1 | 120.8° | 120.0° |
| C1 | N | C2 | 107.7° | 115.8° |
| N | C1 | C | 122.7° | 124.7° |
| N | C1 | S | 116.7° | 110.6° |
| N | C2 | C3 | 117.0° | 123.2° |
| N | C2 | C8 | 115.8° | 113.7° |
| C2 | C3 | N1 | 121.2° | 120.0° |
| C3 | C2 | C8 | 127.1° | 123.1° |
| C3 | N1 | C7 | 122.3° | 125.6° |
| C3 | N1 | C4 | 128.4° | 125.6° |
| C | C1 | S | 120.6° | 124.7° |
| C1 | C | H9 | 109.5° | 109.4° |
| C1 | C | H10 | 109.5° | 109.4° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | S | C8 | 88.4° | 91.1° |
| N1 | C7 | C6 | 105.1° | 104.8° |
| C7 | N1 | C4 | 109.3° | 108.7° |
| N1 | C7 | H7 | 110.5° | 110.4° |
| N1 | C7 | H8 | 110.5° | 110.4° |
| C7 | C6 | C5 | 106.0° | 101.6° |
| C7 | C6 | H5 | 110.3° | 111.0° |
| C7 | C6 | H6 | 110.3° | 111.0° |
| C6 | C7 | H7 | 110.6° | 110.4° |
| C6 | C7 | H8 | 110.6° | 110.4° |
| C2 | C8 | S | 111.3° | 108.8° |
| C2 | C8 | C9 | 129.5° | 125.6° |
| N1 | C4 | C5 | 102.9° | 107.3° |
| N1 | C4 | H1 | 111.1° | 109.9° |
| N1 | C4 | H2 | 111.1° | 109.9° |
| S | C8 | C9 | 119.2° | 125.6° |
| C8 | C9 | H12 | 109.5° | 109.5° |
| C8 | C9 | H13 | 109.5° | 109.5° |
| C8 | C9 | H14 | 109.4° | 109.5° |
| C6 | C5 | C4 | 103.5° | 102.9° |
| C6 | C5 | H3 | 110.9° | 110.8° |
| C6 | C5 | H4 | 110.9° | 110.9° |
| C5 | C6 | H5 | 110.3° | 111.0° |
| C5 | C6 | H6 | 110.3° | 111.0° |
| C5 | C4 | H1 | 111.1° | 109.9° |
| C5 | C4 | H2 | 111.1° | 109.9° |
| C4 | C5 | H3 | 110.9° | 110.7° |
| C4 | C5 | H4 | 110.9° | 110.7° |
| H1 | C4 | H2 | 109.5° | 110.0° |
| H3 | C5 | H4 | 109.5° | 110.6° |
| H5 | C6 | H6 | 109.5° | 110.8° |
| H7 | C7 | H8 | 109.5° | 110.4° |
| H9 | C | H10 | 109.4° | 109.5° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H12 | C9 | H14 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C3 | C2 | N | 51.9° | 180.0° |
| O | C3 | C2 | N1 | 177.0° | 180.0° |
| O | C3 | N1 | C7 | 4.9° | 179.6° |
| O | C3 | C2 | C8 | 128.4° | 0.0° |
| O | C3 | N1 | C4 | 175.4° | 0.0° |
| C1 | N | C2 | C3 | 179.4° | 179.6° |
| N | C1 | C | S | 179.6° | 179.3° |
| C1 | N | C2 | C8 | 0.4° | 0.4° |
| N | C1 | S | C8 | 0.3° | 0.5° |
| N | C1 | C | H9 | 0.0° | 90.0° |
| N | C1 | C | H10 | 120.0° | 150.0° |
| N | C1 | C | H11 | 120.0° | 30.0° |
| N | C2 | C3 | C8 | 179.8° | 180.0° |
| N | C2 | C3 | N1 | 125.1° | 0.0° |
| C2 | N | C1 | C | 179.2° | 180.0° |
| C2 | N | C1 | S | 0.4° | 0.6° |
| N | C2 | C8 | S | 0.2° | 0.0° |
| N | C2 | C8 | C9 | 178.9° | 179.7° |
| C2 | C3 | N1 | C7 | 178.2° | 0.3° |
| C2 | C3 | N1 | C4 | 1.5° | 180.0° |
| C3 | C2 | C8 | S | 179.5° | 180.0° |
| C3 | C2 | C8 | C9 | 1.4° | 0.3° |
| C3 | N1 | C7 | C4 | 179.7° | 179.7° |
| C3 | N1 | C7 | C6 | 162.2° | 156.2° |
| N1 | C3 | C2 | C8 | 54.7° | 180.0° |
| C3 | N1 | C4 | C5 | 146.4° | 179.2° |
| C3 | N1 | C4 | H1 | 27.4° | 59.8° |
| C3 | N1 | C4 | H2 | 94.7° | 61.4° |
| C3 | N1 | C7 | H7 | 78.4° | 85.0° |
| C3 | N1 | C7 | H8 | 42.9° | 37.3° |
| C | C1 | S | C8 | 179.4° | 179.9° |
| C1 | C | H9 | H10 | 120.0° | 119.9° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | S | C8 | C2 | 0.0° | 0.3° |
| C1 | S | C8 | C9 | 179.2° | 180.0° |
| S | C1 | C | H9 | 179.6° | 90.6° |
| S | C1 | C | H10 | 60.4° | 29.3° |
| S | C1 | C | H11 | 59.6° | 149.4° |
| N1 | C7 | C6 | H7 | 119.3° | 118.8° |
| N1 | C7 | C6 | H8 | 119.3° | 118.8° |
| N1 | C7 | C6 | C5 | 5.0° | 37.0° |
| C7 | N1 | C4 | C5 | 33.9° | 1.1° |
| C7 | N1 | C4 | H1 | 152.9° | 120.5° |
| C7 | N1 | C4 | H2 | 85.0° | 118.3° |
| N1 | C7 | C6 | H5 | 114.5° | 81.1° |
| N1 | C7 | C6 | H6 | 124.4° | 155.1° |
| N1 | C7 | H7 | H8 | 122.0° | 122.3° |
| C6 | C7 | N1 | C4 | 18.0° | 24.2° |
| C7 | C6 | C5 | H5 | 119.5° | 118.1° |
| C7 | C6 | C5 | H6 | 119.5° | 118.1° |
| C7 | C6 | C5 | C4 | 25.0° | 35.5° |
| C7 | C6 | C5 | H3 | 144.0° | 153.9° |
| C7 | C6 | C5 | H4 | 94.0° | 82.9° |
| C7 | C6 | H5 | H6 | 121.6° | 123.9° |
| C6 | C7 | H7 | H8 | 122.0° | 122.3° |
| C2 | C8 | S | C9 | 179.2° | 179.7° |
| C2 | C8 | C9 | H12 | 179.0° | 179.7° |
| C2 | C8 | C9 | H13 | 59.0° | 60.3° |
| C2 | C8 | C9 | H14 | 61.0° | 59.7° |
| N1 | C4 | C5 | C6 | 35.3° | 22.2° |
| N1 | C4 | C5 | H1 | 119.0° | 119.4° |
| N1 | C4 | C5 | H2 | 119.0° | 119.4° |
| N1 | C4 | H1 | H2 | 123.0° | 121.1° |
| N1 | C4 | C5 | H3 | 154.3° | 140.6° |
| N1 | C4 | C5 | H4 | 83.8° | 96.4° |
| C4 | N1 | C7 | H7 | 101.3° | 94.6° |
| C4 | N1 | C7 | H8 | 137.4° | 143.0° |
| S | C8 | C9 | H12 | 0.0° | 0.1° |
| S | C8 | C9 | H13 | 120.0° | 120.0° |
| S | C8 | C9 | H14 | 120.0° | 119.9° |
| C8 | C9 | H12 | H13 | 120.0° | 120.0° |
| C8 | C9 | H12 | H14 | 120.0° | 120.0° |
| C8 | C9 | H13 | H14 | 120.0° | 120.0° |
| C6 | C5 | C4 | H3 | 119.0° | 118.4° |
| C6 | C5 | C4 | H4 | 119.1° | 118.5° |
| C6 | C5 | C4 | H1 | 154.3° | 97.2° |
| C6 | C5 | C4 | H2 | 83.7° | 141.6° |
| C6 | C5 | H3 | H4 | 122.8° | 123.4° |
| C5 | C6 | H5 | H6 | 121.6° | 123.9° |
| C5 | C6 | C7 | H7 | 124.3° | 81.8° |
| C5 | C6 | C7 | H8 | 114.3° | 155.8° |
| C5 | C4 | H1 | H2 | 123.0° | 121.1° |
| C4 | C5 | H3 | H4 | 122.7° | 123.1° |
| C4 | C5 | C6 | H5 | 94.4° | 82.6° |
| C4 | C5 | C6 | H6 | 144.5° | 153.6° |
| H1 | C4 | C5 | H3 | 86.7° | 21.2° |
| H1 | C4 | C5 | H4 | 35.2° | 144.2° |
| H2 | C4 | C5 | H3 | 35.4° | 100.0° |
| H2 | C4 | C5 | H4 | 157.3° | 23.1° |
| H3 | C5 | C6 | H5 | 24.6° | 35.7° |
| H3 | C5 | C6 | H6 | 96.5° | 88.0° |
| H4 | C5 | C6 | H5 | 146.5° | 159.0° |
| H4 | C5 | C6 | H6 | 25.4° | 35.2° |
| H5 | C6 | C7 | H7 | 4.8° | 160.1° |
| H5 | C6 | C7 | H8 | 126.2° | 37.7° |
| H6 | C6 | C7 | H7 | 116.2° | 36.3° |
| H6 | C6 | C7 | H8 | 5.1° | 86.1° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H12 | C9 | H13 | H14 | 120.0° | 120.0° |
