KA3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| N1 | C7 | sing | 1.35Å | 1.37Å | |
| C7 | O2 | doub | 1.22Å | 1.23Å | |
| C7 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C8 | sing | 1.47Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C9 | C10 | sing | 1.53Å | 1.49Å | |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| C2 | C6 | sing | 1.53Å | 1.51Å | |
| C9 | C11 | sing | 1.53Å | 1.49Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 115.0° | 114.0° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.4° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.4° |
| O1 | C2 | C3 | 113.3° | 109.4° |
| O1 | C2 | C6 | 107.6° | 109.2° |
| O1 | C2 | H4 | 109.2° | 109.4° |
| C2 | C3 | C4 | 113.3° | 109.1° |
| C3 | C2 | C6 | 110.7° | 109.3° |
| C3 | C2 | H4 | 107.9° | 109.4° |
| C2 | C3 | H6 | 108.5° | 109.5° |
| C2 | C3 | H5 | 108.5° | 109.5° |
| C3 | C4 | N1 | 111.5° | 108.8° |
| C3 | C4 | H7 | 109.0° | 109.6° |
| C3 | C4 | H8 | 108.9° | 109.7° |
| C4 | C3 | H6 | 108.5° | 109.2° |
| C4 | C3 | H5 | 108.5° | 110.0° |
| C4 | N1 | C5 | 112.8° | 118.7° |
| C4 | N1 | C7 | 128.8° | 120.7° |
| N1 | C4 | H7 | 109.0° | 109.6° |
| N1 | C4 | H8 | 109.0° | 109.6° |
| N1 | C5 | C6 | 108.6° | 108.8° |
| C5 | N1 | C7 | 118.3° | 120.7° |
| N1 | C5 | H9 | 109.7° | 109.5° |
| N1 | C5 | H10 | 109.7° | 109.6° |
| C5 | C6 | C2 | 108.3° | 109.3° |
| C6 | C5 | H9 | 109.7° | 109.6° |
| C6 | C5 | H10 | 109.7° | 109.6° |
| C5 | C6 | H11 | 109.8° | 109.5° |
| C5 | C6 | H12 | 109.7° | 109.5° |
| N1 | C7 | O2 | 122.4° | 120.0° |
| N1 | C7 | N2 | 113.3° | 120.0° |
| O2 | C7 | N2 | 124.4° | 120.0° |
| C7 | N2 | C8 | 124.2° | 120.0° |
| C7 | N2 | H13 | 117.9° | 120.0° |
| N2 | C8 | C9 | 110.7° | 109.4° |
| N2 | C8 | H15 | 109.2° | 109.5° |
| N2 | C8 | H14 | 109.2° | 109.5° |
| C8 | N2 | H13 | 117.9° | 120.1° |
| C8 | C9 | C10 | 118.7° | 117.5° |
| C8 | C9 | C11 | 120.5° | 117.5° |
| C9 | C8 | H15 | 109.2° | 109.5° |
| C9 | C8 | H14 | 109.2° | 109.5° |
| C8 | C9 | H16 | 115.3° | 115.5° |
| C9 | C10 | C11 | 59.9° | 60.0° |
| C10 | C9 | C11 | 60.1° | 60.0° |
| C9 | C10 | H18 | 120.0° | 117.5° |
| C9 | C10 | H17 | 120.0° | 117.5° |
| C10 | C9 | H16 | 115.5° | 117.5° |
| C10 | C11 | C9 | 60.0° | 60.0° |
| C11 | C10 | H18 | 120.0° | 117.5° |
| C11 | C10 | H17 | 120.0° | 117.5° |
| C10 | C11 | H20 | 120.0° | 117.5° |
| C10 | C11 | H19 | 120.0° | 117.5° |
| C2 | C6 | H11 | 109.7° | 109.5° |
| C2 | C6 | H12 | 109.8° | 109.6° |
| C6 | C2 | H4 | 108.1° | 110.0° |
| C9 | C11 | H20 | 120.0° | 117.5° |
| C9 | C11 | H19 | 120.0° | 117.5° |
| C11 | C9 | H16 | 115.6° | 117.5° |
| H7 | C4 | H8 | 109.5° | 109.6° |
| H9 | C5 | H10 | 109.5° | 109.7° |
| H11 | C6 | H12 | 109.5° | 109.4° |
| H15 | C8 | H14 | 109.5° | 109.5° |
| H18 | C10 | H17 | 109.4° | 115.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H20 | C11 | H19 | 109.5° | 115.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 169.1° | 150.0° |
| C1 | O1 | C2 | C6 | 68.2° | 90.3° |
| O1 | C1 | H2 | H1 | 120.0° | 120.1° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| C1 | O1 | C2 | H4 | 48.8° | 30.1° |
| O1 | C2 | C3 | C6 | 120.9° | 119.5° |
| O1 | C2 | C3 | H4 | 121.0° | 119.9° |
| O1 | C2 | C3 | C4 | 86.2° | 178.6° |
| O1 | C2 | C6 | C5 | 149.6° | 178.6° |
| O1 | C2 | C6 | H4 | 117.8° | 120.1° |
| O1 | C2 | C6 | H11 | 29.7° | 61.5° |
| O1 | C2 | C6 | H12 | 90.6° | 58.6° |
| C2 | O1 | C1 | H2 | 180.0° | 180.0° |
| C2 | O1 | C1 | H1 | 60.0° | 59.9° |
| C2 | O1 | C1 | H3 | 60.0° | 60.1° |
| O1 | C2 | C3 | H6 | 34.3° | 59.2° |
| O1 | C2 | C3 | H5 | 153.2° | 61.0° |
| C2 | C3 | C4 | H6 | 120.5° | 119.6° |
| C2 | C3 | C4 | H5 | 120.6° | 120.1° |
| C2 | C3 | C4 | N1 | 55.4° | 55.1° |
| C3 | C2 | C6 | C5 | 25.3° | 61.7° |
| C3 | C2 | C6 | H4 | 117.9° | 120.2° |
| C2 | C3 | C4 | H7 | 65.0° | 64.8° |
| C2 | C3 | C4 | H8 | 175.7° | 174.9° |
| C3 | C2 | C6 | H11 | 94.5° | 58.2° |
| C3 | C2 | C6 | H12 | 145.1° | 178.3° |
| C2 | C3 | H6 | H5 | 118.3° | 120.1° |
| C3 | C4 | N1 | H7 | 120.3° | 119.8° |
| C3 | C4 | N1 | H8 | 120.3° | 119.9° |
| C3 | C4 | N1 | C5 | 10.2° | 53.6° |
| C3 | C4 | N1 | C7 | 172.7° | 126.1° |
| C4 | C3 | C2 | C6 | 34.7° | 61.9° |
| C3 | C4 | H7 | H8 | 119.0° | 120.4° |
| C4 | C3 | C2 | H4 | 152.7° | 58.6° |
| C4 | C3 | H6 | H5 | 118.3° | 120.5° |
| C4 | N1 | C5 | C7 | 177.4° | 179.8° |
| C4 | N1 | C5 | C6 | 51.4° | 53.4° |
| C4 | N1 | C7 | O2 | 48.8° | 5.0° |
| C4 | N1 | C7 | N2 | 132.6° | 175.0° |
| N1 | C4 | H7 | H8 | 119.1° | 120.3° |
| C4 | N1 | C5 | H9 | 171.2° | 173.2° |
| C4 | N1 | C5 | H10 | 68.5° | 66.5° |
| N1 | C4 | C3 | H6 | 175.9° | 174.7° |
| N1 | C4 | C3 | H5 | 65.2° | 65.1° |
| N1 | C5 | C6 | H9 | 119.9° | 119.8° |
| N1 | C5 | C6 | H10 | 119.9° | 119.9° |
| C5 | N1 | C7 | O2 | 134.3° | 174.8° |
| C5 | N1 | C7 | N2 | 44.3° | 5.2° |
| N1 | C5 | C6 | C2 | 71.3° | 54.6° |
| C5 | N1 | C4 | H7 | 110.1° | 66.2° |
| C5 | N1 | C4 | H8 | 130.5° | 173.5° |
| N1 | C5 | H9 | H10 | 120.4° | 120.4° |
| N1 | C5 | C6 | H11 | 48.5° | 65.3° |
| N1 | C5 | C6 | H12 | 168.9° | 174.7° |
| C6 | C5 | N1 | C7 | 126.0° | 126.4° |
| C5 | C6 | C2 | H11 | 119.8° | 120.0° |
| C5 | C6 | C2 | H12 | 119.8° | 120.0° |
| C6 | C5 | H9 | H10 | 120.4° | 120.3° |
| C5 | C6 | H11 | H12 | 120.5° | 120.0° |
| C5 | C6 | C2 | H4 | 92.6° | 58.5° |
| N1 | C7 | O2 | N2 | 178.4° | 179.9° |
| N1 | C7 | N2 | C8 | 125.6° | 175.1° |
| C7 | N1 | C4 | H7 | 66.9° | 114.0° |
| C7 | N1 | C4 | H8 | 52.5° | 6.3° |
| C7 | N1 | C5 | H9 | 6.2° | 6.6° |
| C7 | N1 | C5 | H10 | 114.1° | 113.7° |
| N1 | C7 | N2 | H13 | 54.3° | 4.9° |
| O2 | C7 | N2 | C8 | 52.9° | 5.0° |
| O2 | C7 | N2 | H13 | 127.2° | 175.0° |
| C7 | N2 | C8 | H13 | 180.0° | 180.0° |
| C7 | N2 | C8 | C9 | 95.8° | 180.0° |
| C7 | N2 | C8 | H15 | 24.4° | 60.0° |
| C7 | N2 | C8 | H14 | 144.0° | 60.0° |
| N2 | C8 | C9 | H15 | 120.2° | 120.0° |
| N2 | C8 | C9 | H14 | 120.2° | 120.0° |
| N2 | C8 | C9 | C10 | 104.4° | 175.0° |
| N2 | C8 | C9 | C11 | 34.2° | 116.4° |
| N2 | C8 | H15 | H14 | 119.4° | 120.0° |
| N2 | C8 | C9 | H16 | 112.2° | 29.3° |
| C8 | C9 | C10 | C11 | 110.6° | 107.5° |
| C8 | C9 | C10 | H16 | 143.4° | 144.9° |
| C8 | C9 | C11 | H16 | 146.3° | 145.1° |
| C9 | C8 | H15 | H14 | 119.4° | 120.0° |
| C8 | C9 | C10 | H18 | 1.1° | 145.1° |
| C8 | C9 | C10 | H17 | 139.9° | 0.0° |
| C8 | C9 | C11 | H20 | 1.7° | 0.0° |
| C8 | C9 | C11 | H19 | 142.8° | 145.0° |
| C9 | C8 | N2 | H13 | 84.2° | 0.0° |
| C9 | C10 | C11 | H18 | 109.5° | 107.5° |
| C9 | C10 | C11 | H17 | 109.4° | 107.5° |
| C10 | C9 | C11 | H16 | 106.0° | 107.5° |
| C10 | C9 | C8 | H15 | 15.8° | 55.0° |
| C10 | C9 | C8 | H14 | 135.4° | 65.0° |
| C9 | C10 | H18 | H17 | 144.8° | 145.8° |
| C10 | C9 | C11 | H20 | 109.5° | 107.4° |
| C10 | C9 | C11 | H19 | 109.5° | 107.5° |
| C11 | C10 | H18 | H17 | 144.8° | 145.6° |
| C10 | C11 | H20 | H19 | 144.8° | 145.7° |
| C2 | C6 | C5 | H9 | 168.8° | 174.4° |
| C2 | C6 | C5 | H10 | 48.6° | 65.2° |
| C2 | C6 | H11 | H12 | 120.6° | 120.1° |
| C6 | C2 | C3 | H6 | 155.2° | 178.7° |
| C6 | C2 | C3 | H5 | 85.9° | 58.6° |
| C11 | C9 | C8 | H15 | 86.0° | 123.7° |
| C11 | C9 | C8 | H14 | 154.3° | 3.6° |
| C9 | C11 | H20 | H19 | 144.7° | 145.7° |
| H7 | C4 | C3 | H6 | 55.6° | 54.9° |
| H7 | C4 | C3 | H5 | 174.5° | 175.1° |
| H8 | C4 | C3 | H6 | 63.8° | 65.5° |
| H8 | C4 | C3 | H5 | 55.1° | 54.8° |
| H9 | C5 | C6 | H11 | 71.4° | 54.4° |
| H9 | C5 | C6 | H12 | 49.0° | 65.6° |
| H10 | C5 | C6 | H11 | 168.4° | 174.8° |
| H10 | C5 | C6 | H12 | 71.3° | 54.8° |
| H11 | C6 | C2 | H4 | 147.5° | 178.4° |
| H12 | C6 | C2 | H4 | 27.2° | 61.5° |
| H15 | C8 | C9 | H16 | 127.6° | 90.6° |
| H15 | C8 | N2 | H13 | 155.6° | 120.0° |
| H14 | C8 | C9 | H16 | 8.0° | 149.4° |
| H14 | C8 | N2 | H13 | 36.0° | 120.0° |
| H18 | C10 | C11 | H20 | 0.0° | 145.0° |
| H18 | C10 | C11 | H19 | 141.1° | 0.0° |
| H18 | C10 | C9 | H16 | 144.5° | 0.1° |
| H17 | C10 | C11 | H20 | 141.1° | 0.0° |
| H17 | C10 | C11 | H19 | 0.0° | 145.0° |
| H17 | C10 | C9 | H16 | 3.4° | 145.0° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H20 | C11 | C9 | H16 | 144.5° | 145.1° |
| H19 | C11 | C9 | H16 | 3.5° | 0.0° |
| H4 | C2 | C3 | H6 | 86.7° | 60.8° |
| H4 | C2 | C3 | H5 | 32.1° | 179.1° |
