K1J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C2 | sing | 1.43Å | 1.41Å | |
| O | C1 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C | C1 | sing | 1.53Å | 1.55Å | |
| C1 | C4 | sing | 1.53Å | 1.63Å | |
| C3 | N | sing | 1.47Å | 1.50Å | |
| C4 | N | sing | 1.47Å | 1.57Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| N | C6 | sing | 1.38Å | 1.41Å | |
| N1 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C7 | sing | 1.31Å | 1.41Å | Aromatic |
| C6 | S | sing | 1.72Å | 1.77Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.47Å | |
| C7 | N2 | doub | 1.30Å | 1.31Å | Aromatic |
| S | N2 | sing | 1.70Å | 1.68Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O | C1 | 118.3° | 113.8° |
| O | C2 | C3 | 110.0° | 109.2° |
| O | C2 | H12 | 109.3° | 109.5° |
| O | C2 | H13 | 109.4° | 109.5° |
| O | C1 | C | 103.2° | 109.5° |
| O | C1 | C4 | 115.9° | 109.2° |
| O | C1 | H11 | 108.0° | 109.6° |
| C2 | C3 | N | 110.3° | 109.3° |
| C3 | C2 | H12 | 109.4° | 109.5° |
| C3 | C2 | H13 | 109.3° | 109.5° |
| C2 | C3 | H14 | 109.3° | 109.5° |
| C2 | C3 | H15 | 109.2° | 109.5° |
| C | C1 | C4 | 116.9° | 109.5° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.4° | 109.5° |
| C1 | C | H10 | 109.5° | 109.4° |
| C | C1 | H11 | 106.6° | 109.5° |
| C1 | C4 | N | 115.1° | 109.3° |
| C1 | C4 | C5 | 114.4° | 109.5° |
| C1 | C4 | H1 | 105.4° | 109.6° |
| C4 | C1 | H11 | 105.8° | 109.5° |
| C3 | N | C4 | 117.2° | 110.7° |
| C3 | N | C6 | 115.1° | 111.0° |
| N | C3 | H14 | 109.2° | 109.5° |
| N | C3 | H15 | 109.3° | 109.5° |
| N | C4 | C5 | 108.7° | 109.5° |
| C4 | N | C6 | 118.1° | 111.0° |
| N | C4 | H1 | 106.1° | 109.5° |
| C5 | C4 | H1 | 106.4° | 109.5° |
| C4 | C5 | H2 | 109.5° | 109.5° |
| C4 | C5 | H3 | 109.4° | 109.5° |
| C4 | C5 | H4 | 109.5° | 109.5° |
| N | C6 | N1 | 126.6° | 127.5° |
| N | C6 | S | 122.7° | 127.5° |
| C6 | N1 | C7 | 108.8° | 116.8° |
| N1 | C6 | S | 110.8° | 105.0° |
| N1 | C7 | C8 | 118.2° | 121.0° |
| N1 | C7 | N2 | 119.3° | 117.9° |
| C6 | S | N2 | 92.1° | 94.6° |
| C8 | C7 | N2 | 122.5° | 121.1° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.4° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| C7 | N2 | S | 109.0° | 105.8° |
| H2 | C5 | H3 | 109.5° | 109.4° |
| H2 | C5 | H4 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.4° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.4° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H12 | C2 | H13 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C2 | C3 | H12 | 120.1° | 119.9° |
| O | C2 | C3 | H13 | 120.1° | 119.9° |
| C2 | O | C1 | C | 105.0° | 61.2° |
| C2 | O | C1 | C4 | 24.0° | 58.6° |
| O | C2 | C3 | N | 65.2° | 56.9° |
| C2 | O | C1 | H11 | 142.4° | 178.6° |
| O | C2 | H12 | H13 | 119.8° | 120.1° |
| O | C2 | C3 | H14 | 174.6° | 63.1° |
| O | C2 | C3 | H15 | 54.9° | 176.8° |
| C1 | O | C2 | C3 | 60.1° | 58.7° |
| O | C1 | C | C4 | 128.4° | 119.7° |
| O | C1 | C | H11 | 113.6° | 120.2° |
| O | C1 | C4 | H11 | 119.6° | 120.0° |
| O | C1 | C4 | N | 5.2° | 56.8° |
| O | C1 | C4 | C5 | 121.7° | 176.8° |
| O | C1 | C4 | H1 | 121.7° | 63.2° |
| O | C1 | C | H8 | 180.0° | 59.9° |
| O | C1 | C | H9 | 60.0° | 180.0° |
| O | C1 | C | H10 | 60.0° | 60.0° |
| C1 | O | C2 | H12 | 60.0° | 61.3° |
| C1 | O | C2 | H13 | 179.8° | 178.6° |
| C2 | C3 | N | H14 | 120.2° | 120.0° |
| C2 | C3 | N | H15 | 120.1° | 120.0° |
| C2 | C3 | N | C4 | 36.2° | 58.6° |
| C2 | C3 | N | C6 | 178.1° | 177.6° |
| C3 | C2 | H12 | H13 | 119.8° | 120.1° |
| C2 | C3 | H14 | H15 | 119.6° | 120.1° |
| C | C1 | C4 | H11 | 118.4° | 120.1° |
| C | C1 | C4 | N | 127.2° | 63.1° |
| C | C1 | C4 | C5 | 0.3° | 56.9° |
| C | C1 | C4 | H1 | 116.3° | 176.9° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C4 | N | C3 | 3.1° | 58.6° |
| C1 | C4 | N | C5 | 129.8° | 119.9° |
| C1 | C4 | N | H1 | 116.1° | 120.0° |
| C1 | C4 | C5 | H1 | 115.9° | 120.1° |
| C1 | C4 | N | C6 | 147.7° | 177.6° |
| C1 | C4 | C5 | H2 | 180.0° | 173.8° |
| C1 | C4 | C5 | H3 | 60.0° | 53.8° |
| C1 | C4 | C5 | H4 | 60.0° | 66.2° |
| C4 | C1 | C | H8 | 51.6° | 59.8° |
| C4 | C1 | C | H9 | 171.6° | 60.3° |
| C4 | C1 | C | H10 | 68.4° | 179.8° |
| C3 | N | C4 | C6 | 144.7° | 123.8° |
| C3 | N | C4 | C5 | 132.9° | 178.5° |
| C3 | N | C6 | N1 | 7.3° | 64.4° |
| C3 | N | C6 | S | 174.2° | 115.6° |
| C3 | N | C4 | H1 | 113.1° | 61.4° |
| N | C3 | C2 | H12 | 54.8° | 63.1° |
| N | C3 | C2 | H13 | 174.7° | 176.8° |
| N | C3 | H14 | H15 | 119.6° | 120.1° |
| N | C4 | C5 | H1 | 113.9° | 120.1° |
| C4 | N | C6 | N1 | 152.7° | 59.2° |
| C4 | N | C6 | S | 28.9° | 120.8° |
| N | C4 | C5 | H2 | 49.8° | 66.4° |
| N | C4 | C5 | H3 | 169.8° | 173.6° |
| N | C4 | C5 | H4 | 70.2° | 53.6° |
| N | C4 | C1 | H11 | 114.4° | 176.8° |
| C4 | N | C3 | H14 | 156.3° | 61.4° |
| C4 | N | C3 | H15 | 83.9° | 178.6° |
| C5 | C4 | N | C6 | 82.5° | 57.7° |
| C4 | C5 | H2 | H3 | 120.0° | 120.0° |
| C4 | C5 | H2 | H4 | 120.0° | 120.1° |
| C4 | C5 | H3 | H4 | 120.0° | 120.0° |
| C5 | C4 | C1 | H11 | 118.7° | 63.2° |
| N | C6 | N1 | S | 178.6° | 180.0° |
| N | C6 | N1 | C7 | 178.2° | 180.0° |
| N | C6 | S | N2 | 178.4° | 180.0° |
| C6 | N | C4 | H1 | 31.6° | 62.4° |
| C6 | N | C3 | H14 | 57.9° | 62.4° |
| C6 | N | C3 | H15 | 61.8° | 57.6° |
| C6 | N1 | C7 | C8 | 179.0° | 180.0° |
| C6 | N1 | C7 | N2 | 0.5° | 0.0° |
| N1 | C6 | S | N2 | 0.3° | 0.0° |
| C7 | N1 | C6 | S | 0.4° | 0.0° |
| N1 | C7 | C8 | N2 | 179.5° | 180.0° |
| N1 | C7 | N2 | S | 0.3° | 0.0° |
| N1 | C7 | C8 | H5 | 0.0° | 90.0° |
| N1 | C7 | C8 | H6 | 120.0° | 150.0° |
| N1 | C7 | C8 | H7 | 120.0° | 30.0° |
| C6 | S | N2 | C7 | 0.0° | 0.0° |
| C8 | C7 | N2 | S | 179.2° | 180.0° |
| C7 | C8 | H5 | H6 | 120.0° | 120.0° |
| C7 | C8 | H5 | H7 | 120.0° | 120.0° |
| C7 | C8 | H6 | H7 | 120.0° | 120.0° |
| N2 | C7 | C8 | H5 | 179.4° | 90.0° |
| N2 | C7 | C8 | H6 | 60.5° | 30.0° |
| N2 | C7 | C8 | H7 | 59.4° | 150.0° |
| H1 | C4 | C5 | H2 | 64.0° | 53.7° |
| H1 | C4 | C5 | H3 | 56.0° | 66.3° |
| H1 | C4 | C5 | H4 | 175.9° | 173.7° |
| H1 | C4 | C1 | H11 | 2.1° | 56.8° |
| H2 | C5 | H3 | H4 | 120.0° | 119.9° |
| H5 | C8 | H6 | H7 | 120.0° | 120.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H8 | C | C1 | H11 | 66.4° | 179.9° |
| H9 | C | C1 | H11 | 53.6° | 59.8° |
| H10 | C | C1 | H11 | 173.6° | 60.1° |
| H12 | C2 | C3 | H14 | 65.3° | 176.9° |
| H12 | C2 | C3 | H15 | 175.0° | 56.8° |
| H13 | C2 | C3 | H14 | 54.5° | 56.8° |
| H13 | C2 | C3 | H15 | 65.2° | 63.3° |
