K0E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | N6 | doub | 1.30Å | 1.31Å | Aromatic |
| C12 | N5 | sing | 1.37Å | 1.40Å | Aromatic |
| C17 | N5 | sing | 1.40Å | 1.49Å | |
| C17 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| N6 | C11 | sing | 1.36Å | 1.39Å | Aromatic |
| N5 | C10 | sing | 1.37Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | F2 | sing | 1.35Å | 1.34Å | |
| C11 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | N4 | sing | 1.33Å | 1.33Å | Aromatic |
| N2 | C8 | sing | 1.38Å | 1.33Å | |
| N2 | C7 | sing | 1.47Å | 1.46Å | |
| C8 | N3 | doub | 1.33Å | 1.32Å | Aromatic |
| N4 | C9 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| N3 | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | N7 | sing | 1.39Å | 1.37Å | |
| N7 | C16 | sing | 1.47Å | 1.48Å | |
| N7 | C13 | sing | 1.47Å | 1.49Å | |
| C6 | N | doub | 1.30Å | 1.35Å | Aromatic |
| C6 | N1 | sing | 1.36Å | 1.31Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| N | C3 | sing | 1.36Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| N1 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | O | sing | 1.43Å | 1.46Å | |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | O | sing | 1.43Å | 1.40Å | |
| C2 | C1 | doub | 1.37Å | 1.38Å | Aromatic |
| C5 | F | sing | 1.35Å | 1.34Å | |
| C5 | C | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.37Å | Aromatic |
| C | F1 | sing | 1.35Å | 1.35Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 121.2° | 120.1° |
| C19 | C18 | C17 | 120.0° | 120.0° |
| C19 | C18 | H17 | 120.0° | 120.0° |
| C18 | C19 | H18 | 119.4° | 120.0° |
| C19 | C20 | C21 | 117.2° | 120.1° |
| C20 | C19 | H18 | 119.4° | 119.9° |
| C19 | C20 | H19 | 121.4° | 119.9° |
| C18 | C17 | N5 | 120.1° | 120.0° |
| C18 | C17 | C22 | 119.3° | 119.9° |
| C17 | C18 | H17 | 120.0° | 120.0° |
| C20 | C21 | C22 | 124.4° | 120.0° |
| C20 | C21 | F2 | 117.2° | 120.0° |
| C21 | C20 | H19 | 121.4° | 119.9° |
| N6 | C12 | N5 | 114.4° | 109.9° |
| C12 | N6 | C11 | 104.0° | 109.5° |
| N6 | C12 | H5 | 122.8° | 125.1° |
| C12 | N5 | C17 | 127.3° | 126.3° |
| C12 | N5 | C10 | 104.2° | 107.4° |
| N5 | C12 | H5 | 122.8° | 125.0° |
| N5 | C17 | C22 | 120.6° | 120.1° |
| C17 | N5 | C10 | 128.4° | 126.3° |
| C17 | C22 | C21 | 117.9° | 119.9° |
| C17 | C22 | H20 | 121.0° | 120.1° |
| N6 | C11 | C10 | 110.8° | 107.2° |
| N6 | C11 | C8 | 132.4° | 134.5° |
| N5 | C10 | C11 | 106.6° | 106.0° |
| N5 | C10 | N4 | 126.3° | 134.8° |
| C22 | C21 | F2 | 118.4° | 120.0° |
| C21 | C22 | H20 | 121.1° | 120.0° |
| C10 | C11 | C8 | 116.5° | 118.3° |
| C11 | C10 | N4 | 127.0° | 119.2° |
| C11 | C8 | N2 | 123.4° | 120.7° |
| C11 | C8 | N3 | 117.9° | 118.5° |
| C10 | N4 | C9 | 110.8° | 120.6° |
| C8 | N2 | C7 | 120.4° | 120.0° |
| N2 | C8 | N3 | 118.6° | 120.7° |
| C8 | N2 | H4 | 106.7° | 120.0° |
| N2 | C7 | C6 | 112.9° | 109.4° |
| N2 | C7 | H2 | 108.6° | 109.5° |
| N2 | C7 | H3 | 108.6° | 109.5° |
| C7 | N2 | H4 | 106.7° | 120.0° |
| C8 | N3 | C9 | 119.7° | 121.1° |
| N4 | C9 | N3 | 127.9° | 122.3° |
| N4 | C9 | N7 | 116.8° | 118.8° |
| C7 | C6 | N | 127.4° | 124.9° |
| C7 | C6 | N1 | 119.8° | 125.0° |
| C6 | C7 | H2 | 108.6° | 109.5° |
| C6 | C7 | H3 | 108.6° | 109.4° |
| N3 | C9 | N7 | 115.3° | 118.9° |
| C9 | N7 | C16 | 120.4° | 110.9° |
| C9 | N7 | C13 | 118.7° | 111.0° |
| C16 | N7 | C13 | 113.7° | 110.8° |
| N7 | C16 | C15 | 103.3° | 109.2° |
| N7 | C16 | H15 | 111.0° | 109.6° |
| N7 | C16 | H16 | 111.0° | 109.5° |
| N7 | C13 | C14 | 105.6° | 109.3° |
| N7 | C13 | H6 | 110.4° | 109.5° |
| N7 | C13 | H7 | 110.4° | 109.6° |
| N | C6 | N1 | 112.8° | 110.1° |
| C6 | N | C3 | 107.1° | 109.7° |
| C6 | N1 | C4 | 106.0° | 107.3° |
| C6 | N1 | H1 | 127.0° | 126.3° |
| C16 | C15 | O | 112.2° | 109.3° |
| C16 | C15 | H10 | 108.8° | 109.5° |
| C16 | C15 | H11 | 108.8° | 109.5° |
| C15 | C16 | H15 | 111.0° | 109.5° |
| C15 | C16 | H16 | 111.0° | 109.5° |
| N | C3 | C4 | 106.0° | 106.9° |
| N | C3 | C2 | 131.3° | 133.6° |
| C13 | C14 | O | 111.7° | 109.3° |
| C14 | C13 | H6 | 110.4° | 109.5° |
| C14 | C13 | H7 | 110.4° | 109.5° |
| C13 | C14 | H8 | 108.9° | 109.5° |
| C13 | C14 | H9 | 108.9° | 109.5° |
| N1 | C4 | C3 | 108.1° | 106.0° |
| N1 | C4 | C5 | 136.1° | 134.1° |
| C4 | N1 | H1 | 127.0° | 126.4° |
| C15 | O | C14 | 110.7° | 113.7° |
| O | C15 | H10 | 108.8° | 109.5° |
| O | C15 | H11 | 108.8° | 109.5° |
| C4 | C3 | C2 | 122.7° | 119.5° |
| C3 | C4 | C5 | 115.8° | 119.8° |
| C3 | C2 | C1 | 118.8° | 120.0° |
| C3 | C2 | H13 | 120.6° | 120.0° |
| C4 | C5 | F | 119.6° | 120.2° |
| C4 | C5 | C | 122.0° | 119.7° |
| O | C14 | H8 | 108.9° | 109.5° |
| O | C14 | H9 | 108.9° | 109.5° |
| C2 | C1 | C | 119.3° | 120.6° |
| C2 | C1 | H12 | 120.4° | 119.7° |
| C1 | C2 | H13 | 120.6° | 120.0° |
| F | C5 | C | 118.3° | 120.2° |
| C5 | C | C1 | 121.5° | 120.4° |
| C5 | C | F1 | 118.5° | 119.8° |
| C1 | C | F1 | 119.9° | 119.8° |
| C | C1 | H12 | 120.3° | 119.7° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.4° | 109.6° |
| H15 | C16 | H16 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | H17 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.7° | 0.0° |
| C19 | C18 | C17 | N5 | 179.9° | 180.0° |
| C19 | C18 | C17 | C22 | 2.7° | 0.3° |
| C18 | C19 | C20 | H19 | 179.3° | 180.0° |
| C20 | C19 | C18 | C17 | 1.4° | 0.0° |
| C19 | C20 | C21 | H19 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 1.4° | 0.3° |
| C19 | C20 | C21 | F2 | 177.9° | 180.0° |
| C20 | C19 | C18 | H17 | 178.6° | 179.9° |
| C18 | C17 | N5 | C12 | 44.8° | 130.2° |
| C18 | C17 | N5 | C22 | 177.4° | 179.7° |
| C18 | C17 | N5 | C10 | 132.0° | 49.6° |
| C18 | C17 | C22 | C21 | 1.9° | 0.6° |
| C17 | C18 | C19 | H18 | 178.6° | 180.0° |
| C18 | C17 | C22 | H20 | 178.1° | 179.7° |
| C20 | C21 | C22 | C17 | 0.1° | 0.6° |
| C20 | C21 | C22 | F2 | 179.3° | 179.7° |
| C21 | C20 | C19 | H18 | 179.4° | 180.0° |
| C20 | C21 | C22 | H20 | 179.9° | 179.7° |
| N6 | C12 | N5 | H5 | 180.0° | 179.9° |
| N6 | C12 | N5 | C17 | 178.6° | 180.0° |
| N6 | C12 | N5 | C10 | 1.2° | 0.2° |
| C12 | N6 | C11 | C10 | 1.4° | 0.0° |
| C12 | N6 | C11 | C8 | 172.7° | 180.0° |
| C12 | N5 | C17 | C10 | 176.8° | 179.8° |
| C12 | N5 | C17 | C22 | 132.6° | 50.0° |
| N5 | C12 | N6 | C11 | 1.6° | 0.1° |
| C12 | N5 | C10 | C11 | 0.2° | 0.1° |
| C12 | N5 | C10 | N4 | 175.5° | 179.4° |
| N5 | C17 | C22 | C21 | 179.3° | 179.7° |
| C17 | N5 | C10 | C11 | 177.5° | 180.0° |
| C17 | N5 | C10 | N4 | 1.9° | 0.7° |
| C17 | N5 | C12 | H5 | 1.4° | 0.1° |
| N5 | C17 | C18 | H17 | 0.1° | 0.1° |
| N5 | C17 | C22 | H20 | 0.7° | 0.0° |
| C22 | C17 | N5 | C10 | 50.7° | 130.1° |
| C17 | C22 | C21 | H20 | 180.0° | 179.7° |
| C17 | C22 | C21 | F2 | 179.2° | 179.7° |
| C22 | C17 | C18 | H17 | 177.3° | 179.8° |
| N6 | C11 | C10 | N5 | 0.8° | 0.1° |
| N6 | C11 | C10 | C8 | 175.1° | 180.0° |
| N6 | C11 | C10 | N4 | 176.4° | 179.5° |
| N6 | C11 | C8 | N2 | 5.6° | 0.3° |
| N6 | C11 | C8 | N3 | 174.5° | 180.0° |
| C11 | N6 | C12 | H5 | 178.4° | 180.0° |
| N5 | C10 | C11 | N4 | 175.6° | 179.4° |
| N5 | C10 | C11 | C8 | 174.4° | 179.9° |
| N5 | C10 | N4 | C9 | 174.9° | 180.0° |
| C10 | N5 | C12 | H5 | 178.8° | 180.0° |
| C22 | C21 | C20 | H19 | 178.6° | 179.7° |
| F2 | C21 | C20 | H19 | 2.1° | 0.0° |
| F2 | C21 | C22 | H20 | 0.9° | 0.0° |
| C10 | C11 | C8 | N2 | 179.5° | 179.7° |
| C10 | C11 | C8 | N3 | 0.6° | 0.0° |
| C11 | C10 | N4 | C9 | 0.2° | 0.8° |
| C8 | C11 | C10 | N4 | 1.2° | 0.5° |
| C11 | C8 | N2 | N3 | 179.9° | 179.7° |
| C11 | C8 | N2 | C7 | 161.4° | 179.7° |
| C11 | C8 | N3 | C9 | 1.3° | 0.3° |
| C11 | C8 | N2 | H4 | 77.1° | 0.3° |
| C10 | N4 | C9 | N3 | 2.4° | 0.5° |
| C10 | N4 | C9 | N7 | 175.6° | 179.4° |
| C8 | N2 | C7 | H4 | 121.5° | 180.0° |
| C8 | N2 | C7 | C6 | 80.5° | 180.0° |
| N2 | C8 | N3 | C9 | 178.6° | 180.0° |
| C8 | N2 | C7 | H2 | 159.0° | 60.0° |
| C8 | N2 | C7 | H3 | 40.0° | 60.0° |
| C7 | N2 | C8 | N3 | 18.7° | 0.0° |
| N2 | C7 | C6 | H2 | 120.5° | 120.0° |
| N2 | C7 | C6 | H3 | 120.5° | 120.0° |
| N2 | C7 | C6 | N | 58.6° | 85.0° |
| N2 | C7 | C6 | N1 | 123.1° | 95.1° |
| N2 | C7 | H2 | H3 | 118.4° | 120.0° |
| C8 | N3 | C9 | N4 | 3.1° | 0.0° |
| C8 | N3 | C9 | N7 | 174.9° | 180.0° |
| N3 | C8 | N2 | H4 | 102.8° | 180.0° |
| N4 | C9 | N3 | N7 | 178.0° | 180.0° |
| N4 | C9 | N7 | C16 | 13.6° | 180.0° |
| N4 | C9 | N7 | C13 | 162.0° | 56.4° |
| C7 | C6 | N | N1 | 178.4° | 179.9° |
| C7 | C6 | N | C3 | 178.5° | 180.0° |
| C7 | C6 | N1 | C4 | 179.0° | 179.9° |
| C7 | C6 | N1 | H1 | 1.0° | 0.0° |
| C6 | C7 | H2 | H3 | 118.5° | 120.0° |
| C6 | C7 | N2 | H4 | 41.0° | 0.0° |
| N3 | C9 | N7 | C16 | 168.2° | 0.0° |
| N3 | C9 | N7 | C13 | 19.8° | 123.6° |
| C9 | N7 | C16 | C13 | 149.9° | 123.8° |
| C9 | N7 | C16 | C15 | 148.5° | 177.6° |
| C9 | N7 | C13 | C14 | 148.3° | 177.6° |
| C9 | N7 | C13 | H6 | 28.9° | 62.4° |
| C9 | N7 | C13 | H7 | 92.3° | 57.7° |
| C9 | N7 | C16 | H15 | 92.5° | 57.7° |
| C9 | N7 | C16 | H16 | 29.5° | 62.5° |
| N7 | C16 | C15 | H15 | 119.0° | 120.0° |
| N7 | C16 | C15 | H16 | 119.0° | 119.9° |
| C16 | N7 | C13 | C14 | 61.3° | 58.6° |
| N7 | C16 | C15 | O | 59.1° | 56.8° |
| C16 | N7 | C13 | H6 | 179.3° | 61.3° |
| C16 | N7 | C13 | H7 | 58.1° | 178.6° |
| N7 | C16 | C15 | H10 | 179.5° | 63.1° |
| N7 | C16 | C15 | H11 | 61.3° | 176.8° |
| N7 | C16 | H15 | H16 | 122.9° | 120.2° |
| C13 | N7 | C16 | C15 | 61.6° | 58.6° |
| N7 | C13 | C14 | H6 | 119.4° | 120.0° |
| N7 | C13 | C14 | H7 | 119.4° | 120.0° |
| N7 | C13 | C14 | O | 57.4° | 56.8° |
| N7 | C13 | H6 | H7 | 121.8° | 120.1° |
| N7 | C13 | C14 | H8 | 62.9° | 63.1° |
| N7 | C13 | C14 | H9 | 177.7° | 176.8° |
| C13 | N7 | C16 | H15 | 57.4° | 178.5° |
| C13 | N7 | C16 | H16 | 179.4° | 61.2° |
| N | C6 | N1 | C4 | 0.5° | 0.3° |
| C6 | N | C3 | C4 | 0.4° | 0.1° |
| C6 | N | C3 | C2 | 178.6° | 179.2° |
| N | C6 | N1 | H1 | 179.5° | 179.8° |
| N | C6 | C7 | H2 | 61.9° | 35.0° |
| N | C6 | C7 | H3 | 179.1° | 155.0° |
| N1 | C6 | N | C3 | 0.1° | 0.1° |
| C6 | N1 | C4 | H1 | 180.0° | 179.9° |
| C6 | N1 | C4 | C3 | 0.7° | 0.3° |
| C6 | N1 | C4 | C5 | 179.4° | 180.0° |
| N1 | C6 | C7 | H2 | 116.4° | 144.9° |
| N1 | C6 | C7 | H3 | 2.6° | 24.8° |
| C16 | C15 | O | H10 | 120.4° | 119.9° |
| C16 | C15 | O | H11 | 120.4° | 120.0° |
| C16 | C15 | O | C14 | 61.1° | 58.7° |
| C16 | C15 | H10 | H11 | 118.7° | 120.2° |
| C15 | C16 | H15 | H16 | 122.9° | 120.1° |
| N | C3 | C4 | N1 | 0.7° | 0.2° |
| N | C3 | C4 | C2 | 179.1° | 179.3° |
| N | C3 | C4 | C5 | 179.5° | 180.0° |
| N | C3 | C2 | C1 | 179.1° | 179.8° |
| N | C3 | C2 | H13 | 0.9° | 0.6° |
| C13 | C14 | O | C15 | 59.0° | 58.7° |
| C13 | C14 | O | H8 | 120.3° | 119.9° |
| C13 | C14 | O | H9 | 120.3° | 120.0° |
| C14 | C13 | H6 | H7 | 121.8° | 120.1° |
| C13 | C14 | H8 | H9 | 119.0° | 120.1° |
| N1 | C4 | C3 | C5 | 179.9° | 179.8° |
| N1 | C4 | C3 | C2 | 178.4° | 179.5° |
| N1 | C4 | C5 | F | 3.9° | 0.0° |
| N1 | C4 | C5 | C | 178.8° | 180.0° |
| C15 | O | C14 | H8 | 61.3° | 61.3° |
| C15 | O | C14 | H9 | 179.3° | 178.7° |
| O | C15 | H10 | H11 | 118.7° | 120.1° |
| O | C15 | C16 | H15 | 59.9° | 176.8° |
| O | C15 | C16 | H16 | 178.1° | 63.1° |
| C4 | C3 | C2 | C1 | 0.3° | 0.7° |
| C3 | C4 | C5 | F | 176.3° | 179.7° |
| C3 | C4 | C5 | C | 1.0° | 0.3° |
| C3 | C4 | N1 | H1 | 179.3° | 179.8° |
| C4 | C3 | C2 | H13 | 179.8° | 179.7° |
| C2 | C3 | C4 | C5 | 1.4° | 0.7° |
| C3 | C2 | C1 | H13 | 180.0° | 179.6° |
| C3 | C2 | C1 | C | 1.4° | 0.4° |
| C3 | C2 | C1 | H12 | 178.7° | 179.7° |
| C4 | C5 | F | C | 177.4° | 180.0° |
| C4 | C5 | C | C1 | 0.6° | 0.0° |
| C4 | C5 | C | F1 | 176.6° | 180.0° |
| C5 | C4 | N1 | H1 | 0.6° | 0.1° |
| O | C14 | C13 | H6 | 176.8° | 63.1° |
| O | C14 | C13 | H7 | 62.0° | 176.9° |
| O | C14 | H8 | H9 | 119.0° | 120.1° |
| C14 | O | C15 | H10 | 178.5° | 61.3° |
| C14 | O | C15 | H11 | 59.4° | 178.6° |
| C2 | C1 | C | C5 | 1.8° | 0.0° |
| C2 | C1 | C | H12 | 180.0° | 179.9° |
| C2 | C1 | C | F1 | 175.3° | 179.9° |
| F | C5 | C | C1 | 177.9° | 179.9° |
| F | C5 | C | F1 | 0.8° | 0.0° |
| C5 | C | C1 | F1 | 177.1° | 180.0° |
| C5 | C | C1 | H12 | 178.2° | 180.0° |
| C | C1 | C2 | H13 | 178.6° | 180.0° |
| F1 | C | C1 | H12 | 4.6° | 0.0° |
| H2 | C7 | N2 | H4 | 79.5° | 120.0° |
| H3 | C7 | N2 | H4 | 161.5° | 120.0° |
| H6 | C13 | C14 | H8 | 56.4° | 177.0° |
| H6 | C13 | C14 | H9 | 62.9° | 56.9° |
| H7 | C13 | C14 | H8 | 177.7° | 56.9° |
| H7 | C13 | C14 | H9 | 58.4° | 63.2° |
| H10 | C15 | C16 | H15 | 60.5° | 56.9° |
| H10 | C15 | C16 | H16 | 61.4° | 177.0° |
| H11 | C15 | C16 | H15 | 179.7° | 63.3° |
| H11 | C15 | C16 | H16 | 57.7° | 56.9° |
| H12 | C1 | C2 | H13 | 1.4° | 0.1° |
| H17 | C18 | C19 | H18 | 1.4° | 0.1° |
| H18 | C19 | C20 | H19 | 0.7° | 0.0° |
