KA5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.29Å | Aromatic |
| N1 | C6 | sing | 1.34Å | 1.30Å | Aromatic |
| C2 | N3 | sing | 1.33Å | 1.29Å | Aromatic |
| C2 | N11 | sing | 1.38Å | 1.34Å | |
| N3 | C4 | doub | 1.32Å | 1.29Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| C4 | N12 | sing | 1.38Å | 1.34Å | |
| C5 | C6 | doub | 1.42Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | N14 | sing | 1.40Å | 1.38Å | |
| C10 | CL13 | sing | 1.74Å | 1.76Å | |
| N14 | C15 | sing | 1.46Å | 1.46Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | O24 | sing | 1.36Å | 1.39Å | |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | O22 | sing | 1.36Å | 1.39Å | |
| O22 | C23 | sing | 1.43Å | 1.43Å | |
| O24 | C25 | sing | 1.43Å | 1.42Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N11 | HN1A | sing | 0.97Å | 1.00Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| N12 | HN1B | sing | 0.97Å | 1.00Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.7° | 120.5° |
| N1 | C2 | N3 | 120.9° | 122.7° |
| N1 | C2 | N11 | 119.7° | 118.7° |
| N1 | C6 | C5 | 122.3° | 118.7° |
| N1 | C6 | C7 | 116.2° | 121.8° |
| N3 | C2 | N11 | 119.4° | 118.6° |
| C2 | N3 | C4 | 122.2° | 121.4° |
| C2 | N11 | HN11 | 109.5° | 120.0° |
| C2 | N11 | HN1A | 109.5° | 120.0° |
| N3 | C4 | C5 | 121.6° | 118.3° |
| N3 | C4 | N12 | 112.7° | 120.8° |
| C5 | C4 | N12 | 125.7° | 120.9° |
| C4 | C5 | C6 | 112.4° | 118.4° |
| C4 | C5 | C10 | 130.2° | 121.9° |
| C4 | N12 | HN12 | 109.5° | 120.0° |
| C4 | N12 | HN1B | 109.5° | 120.0° |
| C6 | C5 | C10 | 117.4° | 119.7° |
| C5 | C6 | C7 | 121.6° | 119.5° |
| C5 | C10 | C9 | 120.4° | 119.3° |
| C5 | C10 | CL13 | 123.9° | 120.4° |
| C6 | C7 | C8 | 120.2° | 119.9° |
| C6 | C7 | H7 | 119.9° | 120.1° |
| C7 | C8 | C9 | 120.7° | 120.9° |
| C8 | C7 | H7 | 119.9° | 120.0° |
| C7 | C8 | H8 | 119.7° | 119.5° |
| C8 | C9 | C10 | 119.8° | 120.6° |
| C8 | C9 | N14 | 120.8° | 119.7° |
| C9 | C8 | H8 | 119.6° | 119.5° |
| C10 | C9 | N14 | 119.4° | 119.8° |
| C9 | C10 | CL13 | 115.7° | 120.3° |
| C9 | N14 | C15 | 126.2° | 120.0° |
| C9 | N14 | HN14 | 104.2° | 119.9° |
| N14 | C15 | C16 | 114.3° | 109.5° |
| C15 | N14 | HN14 | 104.2° | 120.0° |
| N14 | C15 | H15 | 107.9° | 109.5° |
| N14 | C15 | H15A | 107.9° | 109.4° |
| C15 | C16 | C17 | 119.5° | 120.0° |
| C15 | C16 | C21 | 121.1° | 120.0° |
| C16 | C15 | H15 | 107.9° | 109.5° |
| C16 | C15 | H15A | 107.9° | 109.4° |
| C17 | C16 | C21 | 119.3° | 120.0° |
| C16 | C17 | C18 | 124.0° | 120.0° |
| C16 | C17 | H17 | 118.0° | 119.9° |
| C16 | C21 | C20 | 117.0° | 120.0° |
| C16 | C21 | O22 | 123.4° | 120.0° |
| C17 | C18 | C19 | 116.0° | 120.0° |
| C17 | C18 | O24 | 116.8° | 120.0° |
| C18 | C17 | H17 | 118.0° | 120.0° |
| C19 | C18 | O24 | 127.2° | 120.0° |
| C18 | C19 | C20 | 121.4° | 120.1° |
| C18 | C19 | H19 | 119.3° | 120.0° |
| C18 | O24 | C25 | 122.0° | 117.0° |
| C19 | C20 | C21 | 122.2° | 119.9° |
| C20 | C19 | H19 | 119.3° | 120.0° |
| C19 | C20 | H20 | 118.9° | 120.0° |
| C20 | C21 | O22 | 119.5° | 120.0° |
| C21 | C20 | H20 | 118.9° | 120.0° |
| C21 | O22 | C23 | 118.4° | 117.0° |
| O22 | C23 | H23 | 109.5° | 109.5° |
| O22 | C23 | H23A | 109.5° | 109.5° |
| O22 | C23 | H23B | 109.5° | 109.5° |
| O24 | C25 | H25 | 109.5° | 109.4° |
| O24 | C25 | H25A | 109.5° | 109.4° |
| O24 | C25 | H25B | 109.5° | 109.5° |
| HN11 | N11 | HN1A | 109.4° | 120.0° |
| HN12 | N12 | HN1B | 109.4° | 119.9° |
| H15 | C15 | H15A | 111.0° | 109.5° |
| H23 | C23 | H23A | 109.5° | 109.5° |
| H23 | C23 | H23B | 109.5° | 109.4° |
| H23A | C23 | H23B | 109.5° | 109.5° |
| H25 | C25 | H25A | 109.4° | 109.5° |
| H25 | C25 | H25B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | N11 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 0.3° | 0.0° |
| C2 | N1 | C6 | C5 | 0.0° | 0.1° |
| C2 | N1 | C6 | C7 | 180.0° | 180.0° |
| N1 | C2 | N11 | HN11 | 0.0° | 0.0° |
| N1 | C2 | N11 | HN1A | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.3° | 0.1° |
| C6 | N1 | C2 | N11 | 179.8° | 180.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| N1 | C6 | C5 | C7 | 180.0° | 180.0° |
| N1 | C6 | C5 | C10 | 179.5° | 180.0° |
| N1 | C6 | C7 | C8 | 179.9° | 180.0° |
| N1 | C6 | C7 | H7 | 0.1° | 0.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | N12 | 179.9° | 179.9° |
| N3 | C2 | N11 | HN11 | 180.0° | 180.0° |
| N3 | C2 | N11 | HN1A | 60.0° | 0.0° |
| N11 | C2 | N3 | C4 | 179.7° | 180.0° |
| C2 | N11 | HN11 | HN1A | 120.0° | 180.0° |
| N3 | C4 | C5 | N12 | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| N3 | C4 | C5 | C10 | 179.5° | 180.0° |
| N3 | C4 | N12 | HN12 | 0.0° | 42.7° |
| N3 | C4 | N12 | HN1B | 120.0° | 137.3° |
| C4 | C5 | C6 | C10 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 179.8° | 180.0° |
| C4 | C5 | C10 | C9 | 179.9° | 180.0° |
| C4 | C5 | C10 | CL13 | 0.4° | 0.0° |
| C5 | C4 | N12 | HN12 | 179.8° | 137.4° |
| C5 | C4 | N12 | HN1B | 59.8° | 42.7° |
| N12 | C4 | C5 | C6 | 179.6° | 180.0° |
| N12 | C4 | C5 | C10 | 0.8° | 0.0° |
| C4 | N12 | HN12 | HN1B | 120.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C10 | C9 | 0.5° | 0.1° |
| C6 | C5 | C10 | CL13 | 179.2° | 180.0° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C10 | C5 | C6 | C7 | 0.5° | 0.0° |
| C5 | C10 | C9 | C8 | 0.2° | 0.1° |
| C5 | C10 | C9 | CL13 | 179.7° | 179.9° |
| C5 | C10 | C9 | N14 | 179.5° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C7 | C8 | C9 | N14 | 179.1° | 180.0° |
| C8 | C9 | C10 | N14 | 179.4° | 180.0° |
| C8 | C9 | C10 | CL13 | 179.6° | 180.0° |
| C8 | C9 | N14 | C15 | 12.5° | 0.0° |
| C9 | C8 | C7 | H7 | 179.8° | 180.0° |
| C8 | C9 | N14 | HN14 | 107.5° | 180.0° |
| C10 | C9 | N14 | C15 | 168.1° | 180.0° |
| C10 | C9 | C8 | H8 | 179.8° | 179.9° |
| C10 | C9 | N14 | HN14 | 71.9° | 0.0° |
| N14 | C9 | C10 | CL13 | 0.2° | 0.0° |
| C9 | N14 | C15 | HN14 | 120.0° | 180.0° |
| C9 | N14 | C15 | C16 | 87.3° | 180.0° |
| N14 | C9 | C8 | H8 | 0.8° | 0.0° |
| C9 | N14 | C15 | H15 | 152.7° | 60.0° |
| C9 | N14 | C15 | H15A | 32.7° | 60.1° |
| N14 | C15 | C16 | H15 | 120.0° | 120.1° |
| N14 | C15 | C16 | H15A | 120.0° | 119.9° |
| N14 | C15 | C16 | C17 | 20.6° | 100.0° |
| N14 | C15 | C16 | C21 | 158.5° | 79.8° |
| N14 | C15 | H15 | H15A | 118.0° | 120.0° |
| C15 | C16 | C17 | C21 | 179.1° | 179.8° |
| C15 | C16 | C17 | C18 | 178.9° | 179.9° |
| C15 | C16 | C21 | C20 | 179.3° | 179.7° |
| C15 | C16 | C21 | O22 | 0.7° | 0.1° |
| C16 | C15 | N14 | HN14 | 32.7° | 0.1° |
| C16 | C15 | H15 | H15A | 118.0° | 120.0° |
| C15 | C16 | C17 | H17 | 1.1° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.5° | 0.0° |
| C16 | C17 | C18 | O24 | 179.0° | 179.9° |
| C17 | C16 | C21 | C20 | 0.2° | 0.5° |
| C17 | C16 | C21 | O22 | 178.3° | 179.7° |
| C17 | C16 | C15 | H15 | 99.4° | 139.9° |
| C17 | C16 | C15 | H15A | 140.6° | 19.9° |
| C21 | C16 | C17 | C18 | 0.3° | 0.2° |
| C16 | C21 | C20 | C19 | 0.4° | 0.5° |
| C16 | C21 | C20 | O22 | 178.6° | 179.8° |
| C16 | C21 | O22 | C23 | 74.9° | 180.0° |
| C21 | C16 | C15 | H15 | 81.5° | 40.2° |
| C21 | C16 | C15 | H15A | 38.5° | 160.3° |
| C21 | C16 | C17 | H17 | 179.8° | 179.7° |
| C16 | C21 | C20 | H20 | 179.6° | 179.8° |
| C17 | C18 | C19 | O24 | 179.4° | 180.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C17 | C18 | O24 | C25 | 179.0° | 180.0° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C19 | C18 | O24 | C25 | 0.3° | 0.0° |
| C19 | C18 | C17 | H17 | 179.5° | 180.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| O24 | C18 | C19 | C20 | 179.1° | 180.0° |
| O24 | C18 | C17 | H17 | 1.0° | 0.0° |
| O24 | C18 | C19 | H19 | 0.9° | 0.0° |
| C18 | O24 | C25 | H25 | 180.0° | 60.0° |
| C18 | O24 | C25 | H25A | 60.0° | 59.9° |
| C18 | O24 | C25 | H25B | 60.0° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C19 | C20 | C21 | O22 | 178.2° | 179.7° |
| C20 | C21 | O22 | C23 | 106.6° | 0.3° |
| C21 | C20 | C19 | H19 | 179.8° | 179.7° |
| O22 | C21 | C20 | H20 | 1.8° | 0.0° |
| C21 | O22 | C23 | H23 | 180.0° | 180.0° |
| C21 | O22 | C23 | H23A | 60.0° | 60.0° |
| C21 | O22 | C23 | H23B | 60.0° | 60.0° |
| O22 | C23 | H23 | H23A | 120.0° | 120.0° |
| O22 | C23 | H23 | H23B | 120.0° | 120.0° |
| O22 | C23 | H23A | H23B | 120.0° | 120.0° |
| O24 | C25 | H25 | H25A | 120.0° | 120.0° |
| O24 | C25 | H25 | H25B | 120.0° | 120.0° |
| O24 | C25 | H25A | H25B | 120.0° | 120.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| HN14 | N14 | C15 | H15 | 87.3° | 120.0° |
| HN14 | N14 | C15 | H15A | 152.7° | 120.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
