KA4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C22 | sing | 1.74Å | 1.71Å | |
| C22 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| O19 | S17 | doub | 1.42Å | 1.42Å | |
| O27 | C26 | sing | 1.43Å | 1.44Å | |
| O18 | S17 | doub | 1.42Å | 1.45Å | |
| C25 | C26 | sing | 1.51Å | 1.52Å | |
| C25 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | S17 | sing | 1.76Å | 1.76Å | |
| C28 | CL2 | sing | 1.74Å | 1.74Å | |
| S17 | N16 | sing | 1.66Å | 1.65Å | |
| N16 | C15 | sing | 1.40Å | 1.40Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C30 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | F31 | sing | 1.35Å | 1.34Å | |
| C30 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | F12 | sing | 1.35Å | 1.35Å | |
| C10 | C9 | sing | 1.43Å | 1.42Å | |
| C9 | C8 | trip | 1.17Å | 1.17Å | |
| C8 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C6 | N7 | doub | 1.32Å | 1.31Å | Aromatic |
| N3 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| N7 | C2 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | N1 | sing | 1.38Å | 1.38Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| N16 | H11 | sing | 0.97Å | 1.00Å | |
| O27 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C22 | C21 | 118.6° | 120.0° |
| CL1 | C22 | C24 | 119.6° | 120.0° |
| C21 | C22 | C24 | 121.8° | 120.0° |
| C22 | C21 | C20 | 119.3° | 120.0° |
| C22 | C21 | H6 | 120.4° | 120.0° |
| C22 | C24 | C25 | 119.5° | 120.0° |
| C22 | C24 | H7 | 120.3° | 120.0° |
| C21 | C20 | C28 | 120.1° | 120.0° |
| C21 | C20 | S17 | 116.8° | 120.0° |
| C20 | C21 | H6 | 120.3° | 120.0° |
| C24 | C25 | C26 | 118.4° | 120.0° |
| C24 | C25 | C28 | 119.3° | 120.0° |
| C25 | C24 | H7 | 120.2° | 120.0° |
| O19 | S17 | O18 | 124.0° | 123.2° |
| O19 | S17 | C20 | 105.1° | 106.5° |
| O19 | S17 | N16 | 102.4° | 106.4° |
| O27 | C26 | C25 | 111.5° | 109.5° |
| O27 | C26 | H8 | 108.9° | 109.5° |
| O27 | C26 | H9 | 108.9° | 109.4° |
| C26 | O27 | H12 | 109.5° | 114.0° |
| O18 | S17 | C20 | 110.8° | 106.4° |
| O18 | S17 | N16 | 106.3° | 106.4° |
| C26 | C25 | C28 | 122.2° | 120.0° |
| C25 | C26 | H8 | 109.0° | 109.5° |
| C25 | C26 | H9 | 109.0° | 109.5° |
| C25 | C28 | C20 | 120.0° | 120.1° |
| C25 | C28 | CL2 | 118.8° | 120.0° |
| C28 | C20 | S17 | 123.1° | 120.1° |
| C20 | C28 | CL2 | 121.2° | 119.9° |
| C20 | S17 | N16 | 106.9° | 107.2° |
| S17 | N16 | C15 | 128.0° | 120.0° |
| S17 | N16 | H11 | 104.7° | 120.0° |
| N16 | C15 | C14 | 125.5° | 120.0° |
| N16 | C15 | C30 | 115.0° | 120.0° |
| C15 | N16 | H11 | 104.6° | 120.0° |
| C15 | C14 | C13 | 120.0° | 120.3° |
| C14 | C15 | C30 | 119.5° | 120.0° |
| C15 | C14 | H10 | 120.0° | 119.8° |
| C14 | C13 | C11 | 120.5° | 120.2° |
| C14 | C13 | H5 | 119.7° | 119.9° |
| C13 | C14 | H10 | 120.0° | 119.8° |
| C15 | C30 | F31 | 117.9° | 120.1° |
| C15 | C30 | C10 | 121.1° | 119.7° |
| C13 | C11 | C10 | 118.8° | 120.0° |
| C13 | C11 | F12 | 120.5° | 120.0° |
| C11 | C13 | H5 | 119.7° | 119.9° |
| F31 | C30 | C10 | 120.9° | 120.1° |
| C30 | C10 | C11 | 119.9° | 119.7° |
| C30 | C10 | C9 | 118.2° | 120.1° |
| C10 | C11 | F12 | 120.7° | 120.0° |
| C11 | C10 | C9 | 121.9° | 120.2° |
| C10 | C9 | C8 | 179.5° | 180.0° |
| C9 | C8 | C5 | 178.7° | 180.0° |
| C8 | C5 | C4 | 123.1° | 120.9° |
| C8 | C5 | C6 | 118.2° | 120.9° |
| C4 | C5 | C6 | 118.7° | 118.2° |
| C5 | C4 | N3 | 118.8° | 119.0° |
| C5 | C4 | H3 | 120.6° | 120.4° |
| C5 | C6 | N7 | 119.1° | 119.0° |
| C5 | C6 | H4 | 120.4° | 120.5° |
| C4 | N3 | C2 | 120.1° | 120.9° |
| N3 | C4 | H3 | 120.6° | 120.6° |
| C6 | N7 | C2 | 120.3° | 120.9° |
| N7 | C6 | H4 | 120.5° | 120.5° |
| N3 | C2 | N7 | 123.0° | 122.0° |
| N3 | C2 | N1 | 120.1° | 119.0° |
| N7 | C2 | N1 | 116.9° | 119.0° |
| C2 | N1 | H1 | 109.5° | 120.1° |
| C2 | N1 | H2 | 109.5° | 120.0° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H8 | C26 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C22 | C21 | C24 | 179.8° | 180.0° |
| CL1 | C22 | C21 | C20 | 179.3° | 180.0° |
| CL1 | C22 | C24 | C25 | 179.5° | 180.0° |
| CL1 | C22 | C21 | H6 | 0.7° | 0.0° |
| CL1 | C22 | C24 | H7 | 0.5° | 0.0° |
| C22 | C21 | C20 | H6 | 180.0° | 180.0° |
| C21 | C22 | C24 | C25 | 0.7° | 0.0° |
| C22 | C21 | C20 | C28 | 0.2° | 0.0° |
| C22 | C21 | C20 | S17 | 178.8° | 179.7° |
| C21 | C22 | C24 | H7 | 179.3° | 180.0° |
| C24 | C22 | C21 | C20 | 1.0° | 0.0° |
| C22 | C24 | C25 | H7 | 180.0° | 180.0° |
| C22 | C24 | C25 | C26 | 179.9° | 180.0° |
| C22 | C24 | C25 | C28 | 0.3° | 0.0° |
| C24 | C22 | C21 | H6 | 179.0° | 180.0° |
| C21 | C20 | S17 | O19 | 135.9° | 3.2° |
| C21 | C20 | S17 | O18 | 0.4° | 129.8° |
| C21 | C20 | C28 | C25 | 0.8° | 0.0° |
| C21 | C20 | C28 | S17 | 179.0° | 179.7° |
| C21 | C20 | C28 | CL2 | 179.7° | 179.7° |
| C21 | C20 | S17 | N16 | 115.8° | 116.7° |
| C24 | C25 | C26 | O27 | 0.0° | 0.0° |
| C24 | C25 | C26 | C28 | 179.6° | 180.0° |
| C24 | C25 | C28 | C20 | 1.1° | 0.0° |
| C24 | C25 | C28 | CL2 | 179.4° | 179.7° |
| C24 | C25 | C26 | H8 | 120.3° | 120.0° |
| C24 | C25 | C26 | H9 | 120.3° | 120.0° |
| O19 | S17 | O18 | C20 | 126.3° | 123.1° |
| O19 | S17 | O18 | N16 | 117.9° | 122.9° |
| O19 | S17 | C20 | C28 | 45.1° | 177.1° |
| O19 | S17 | C20 | N16 | 108.3° | 113.5° |
| O19 | S17 | N16 | C15 | 170.5° | 45.8° |
| O19 | S17 | N16 | H11 | 67.0° | 134.2° |
| O27 | C26 | C25 | H8 | 120.3° | 120.0° |
| O27 | C26 | C25 | H9 | 120.3° | 119.9° |
| O27 | C26 | C25 | C28 | 179.6° | 180.0° |
| O27 | C26 | H8 | H9 | 119.0° | 119.9° |
| O18 | S17 | C20 | C28 | 178.6° | 49.9° |
| O18 | S17 | C20 | N16 | 115.4° | 113.5° |
| O18 | S17 | N16 | C15 | 39.1° | 178.7° |
| O18 | S17 | N16 | H11 | 161.5° | 1.3° |
| C26 | C25 | C28 | C20 | 179.4° | 180.0° |
| C26 | C25 | C28 | CL2 | 0.1° | 0.2° |
| C26 | C25 | C24 | H7 | 0.1° | 0.0° |
| C25 | C26 | H8 | H9 | 119.1° | 120.0° |
| C25 | C26 | O27 | H12 | 180.0° | 180.0° |
| C25 | C28 | C20 | CL2 | 179.5° | 179.7° |
| C25 | C28 | C20 | S17 | 179.7° | 179.7° |
| C28 | C25 | C24 | H7 | 179.7° | 180.0° |
| C28 | C25 | C26 | H8 | 59.3° | 60.0° |
| C28 | C25 | C26 | H9 | 60.1° | 60.1° |
| C28 | C20 | S17 | N16 | 63.2° | 63.6° |
| C28 | C20 | C21 | H6 | 179.8° | 180.0° |
| S17 | C20 | C28 | CL2 | 0.7° | 0.0° |
| C20 | S17 | N16 | C15 | 79.2° | 67.8° |
| S17 | C20 | C21 | H6 | 1.2° | 0.3° |
| C20 | S17 | N16 | H11 | 43.2° | 112.2° |
| S17 | N16 | C15 | H11 | 122.4° | 179.9° |
| S17 | N16 | C15 | C14 | 0.9° | 35.3° |
| S17 | N16 | C15 | C30 | 178.9° | 144.7° |
| N16 | C15 | C14 | C30 | 179.8° | 180.0° |
| N16 | C15 | C14 | C13 | 179.8° | 179.7° |
| N16 | C15 | C30 | F31 | 0.6° | 0.0° |
| N16 | C15 | C30 | C10 | 179.3° | 180.0° |
| N16 | C15 | C14 | H10 | 0.2° | 0.1° |
| C15 | C14 | C13 | H10 | 180.0° | 179.8° |
| C15 | C14 | C13 | C11 | 0.1° | 0.2° |
| C14 | C15 | C30 | F31 | 179.3° | 180.0° |
| C14 | C15 | C30 | C10 | 0.8° | 0.0° |
| C15 | C14 | C13 | H5 | 179.9° | 179.8° |
| C14 | C15 | N16 | H11 | 121.6° | 144.8° |
| C13 | C14 | C15 | C30 | 0.4° | 0.2° |
| C14 | C13 | C11 | H5 | 180.0° | 180.0° |
| C14 | C13 | C11 | C10 | 0.2° | 0.0° |
| C14 | C13 | C11 | F12 | 179.3° | 180.0° |
| C15 | C30 | F31 | C10 | 179.9° | 180.0° |
| C15 | C30 | C10 | C11 | 1.0° | 0.2° |
| C15 | C30 | C10 | C9 | 179.9° | 180.0° |
| C30 | C15 | C14 | H10 | 179.6° | 180.0° |
| C30 | C15 | N16 | H11 | 58.6° | 35.3° |
| C13 | C11 | C10 | C30 | 0.7° | 0.2° |
| C13 | C11 | C10 | F12 | 179.1° | 180.0° |
| C13 | C11 | C10 | C9 | 179.7° | 180.0° |
| C11 | C13 | C14 | H10 | 179.9° | 180.0° |
| F31 | C30 | C10 | C11 | 179.2° | 179.7° |
| F31 | C30 | C10 | C9 | 0.1° | 0.0° |
| C30 | C10 | C11 | C9 | 179.1° | 179.8° |
| C30 | C10 | C11 | F12 | 179.8° | 179.8° |
| C30 | C10 | C9 | C8 | 55.6° | 11.3° |
| C11 | C10 | C9 | C8 | 123.5° | 168.9° |
| C10 | C11 | C13 | H5 | 179.8° | 180.0° |
| F12 | C11 | C10 | C9 | 1.2° | 0.0° |
| F12 | C11 | C13 | H5 | 0.7° | 0.0° |
| C10 | C9 | C8 | C5 | 157.8° | 3.2° |
| C9 | C8 | C5 | C4 | 169.6° | 7.9° |
| C9 | C8 | C5 | C6 | 10.3° | 172.1° |
| C8 | C5 | C4 | C6 | 179.9° | 180.0° |
| C8 | C5 | C4 | N3 | 179.5° | 180.0° |
| C8 | C5 | C6 | N7 | 179.3° | 180.0° |
| C8 | C5 | C4 | H3 | 0.5° | 0.0° |
| C8 | C5 | C6 | H4 | 0.7° | 0.1° |
| C5 | C4 | N3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | N7 | 0.7° | 0.1° |
| C5 | C4 | N3 | C2 | 0.4° | 0.0° |
| C4 | C5 | C6 | H4 | 179.3° | 180.0° |
| C6 | C5 | C4 | N3 | 0.6° | 0.0° |
| C5 | C6 | N7 | H4 | 180.0° | 179.9° |
| C5 | C6 | N7 | C2 | 0.7° | 0.0° |
| C6 | C5 | C4 | H3 | 179.4° | 180.0° |
| C4 | N3 | C2 | N7 | 0.4° | 0.0° |
| C4 | N3 | C2 | N1 | 179.2° | 180.0° |
| C6 | N7 | C2 | N3 | 0.5° | 0.0° |
| C6 | N7 | C2 | N1 | 179.1° | 180.0° |
| N3 | C2 | N7 | N1 | 179.6° | 180.0° |
| N3 | C2 | N1 | H1 | 0.0° | 0.0° |
| N3 | C2 | N1 | H2 | 120.0° | 179.8° |
| C2 | N3 | C4 | H3 | 179.6° | 180.0° |
| N7 | C2 | N1 | H1 | 179.6° | 180.0° |
| N7 | C2 | N1 | H2 | 59.6° | 0.3° |
| C2 | N7 | C6 | H4 | 179.3° | 179.9° |
| C2 | N1 | H1 | H2 | 120.0° | 179.8° |
| H5 | C13 | C14 | H10 | 0.1° | 0.1° |
| H8 | C26 | O27 | H12 | 59.7° | 60.0° |
| H9 | C26 | O27 | H12 | 59.7° | 60.0° |
