B5K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| O1 | C21 | doub | 1.22Å | 1.25Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| CL | C1 | sing | 1.74Å | 1.79Å | |
| N | C3 | sing | 1.37Å | 1.36Å | Aromatic |
| N | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.47Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C6 | sing | 1.47Å | 1.49Å | |
| C21 | O2 | sing | 1.35Å | 1.25Å | |
| C6 | C7 | doub | 1.36Å | 1.50Å | Aromatic |
| C17 | N2 | sing | 1.47Å | 1.46Å | |
| C17 | C20 | sing | 1.53Å | 1.52Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| N2 | C9 | sing | 1.35Å | 1.34Å | |
| C4 | C7 | sing | 1.42Å | 1.46Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C | C5 | sing | 1.36Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C9 | O | doub | 1.21Å | 1.22Å | |
| C8 | N1 | sing | 1.47Å | 1.46Å | |
| F1 | C15 | sing | 1.35Å | 1.34Å | |
| F | C14 | sing | 1.35Å | 1.34Å | |
| C15 | C14 | doub | 1.39Å | 1.48Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C22 | sing | 1.35Å | 1.26Å | |
| N1 | C10 | sing | 1.47Å | 1.46Å | |
| C22 | O3 | doub | 1.21Å | 1.22Å | |
| C14 | C13 | sing | 1.39Å | 1.48Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | F2 | sing | 1.35Å | 1.35Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| O2 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | N2 | 109.2° | 109.5° |
| C18 | C17 | C20 | 108.3° | 109.5° |
| C18 | C17 | C19 | 107.7° | 109.5° |
| C17 | C18 | H7 | 109.5° | 109.5° |
| C17 | C18 | H8 | 109.5° | 109.5° |
| C17 | C18 | H9 | 109.5° | 109.5° |
| O1 | C21 | C6 | 118.1° | 120.0° |
| O1 | C21 | O2 | 121.2° | 120.0° |
| C3 | C2 | C1 | 119.3° | 119.8° |
| C2 | C3 | N | 134.8° | 133.1° |
| C2 | C3 | C4 | 116.6° | 119.4° |
| C3 | C2 | H13 | 120.4° | 120.1° |
| C2 | C1 | CL | 119.5° | 119.7° |
| C2 | C1 | C | 122.5° | 120.6° |
| C1 | C2 | H13 | 120.4° | 120.1° |
| CL | C1 | C | 118.0° | 119.7° |
| C3 | N | C6 | 112.5° | 108.8° |
| N | C3 | C4 | 108.5° | 107.4° |
| C3 | N | H1 | 123.8° | 125.6° |
| N | C6 | C21 | 125.6° | 125.5° |
| N | C6 | C7 | 107.9° | 109.1° |
| C6 | N | H1 | 123.7° | 125.6° |
| C3 | C4 | C7 | 106.0° | 107.0° |
| C3 | C4 | C5 | 123.4° | 119.7° |
| C1 | C | C5 | 121.0° | 120.6° |
| C1 | C | H2 | 119.5° | 119.7° |
| C6 | C21 | O2 | 120.7° | 120.0° |
| C21 | C6 | C7 | 126.6° | 125.4° |
| C21 | O2 | H21 | 109.5° | 117.0° |
| C6 | C7 | C4 | 105.0° | 107.7° |
| C6 | C7 | C8 | 146.4° | 126.1° |
| N2 | C17 | C20 | 109.1° | 109.5° |
| N2 | C17 | C19 | 113.1° | 109.5° |
| C17 | N2 | C9 | 122.4° | 120.0° |
| C17 | N2 | H20 | 118.8° | 120.0° |
| C20 | C17 | C19 | 109.4° | 109.5° |
| C17 | C20 | H14 | 109.5° | 109.4° |
| C17 | C20 | H15 | 109.4° | 109.5° |
| C17 | C20 | H16 | 109.5° | 109.5° |
| C17 | C19 | H10 | 109.5° | 109.5° |
| C17 | C19 | H11 | 109.4° | 109.4° |
| C17 | C19 | H12 | 109.5° | 109.5° |
| N2 | C9 | C8 | 122.0° | 119.9° |
| N2 | C9 | O | 123.3° | 120.1° |
| C9 | N2 | H20 | 118.8° | 120.0° |
| C7 | C4 | C5 | 130.5° | 133.3° |
| C4 | C7 | C8 | 108.4° | 126.1° |
| C4 | C5 | C | 117.1° | 119.8° |
| C4 | C5 | H18 | 121.4° | 120.1° |
| C5 | C | H2 | 119.5° | 119.7° |
| C | C5 | H18 | 121.5° | 120.1° |
| C7 | C8 | C9 | 121.2° | 109.5° |
| C7 | C8 | N1 | 114.8° | 109.5° |
| C7 | C8 | H19 | 100.9° | 109.5° |
| C8 | C9 | O | 114.7° | 120.0° |
| C9 | C8 | N1 | 113.3° | 109.4° |
| C9 | C8 | H19 | 100.9° | 109.5° |
| C8 | N1 | C22 | 125.2° | 120.0° |
| C8 | N1 | C10 | 111.2° | 120.0° |
| N1 | C8 | H19 | 101.2° | 109.4° |
| F1 | C15 | C14 | 120.4° | 120.0° |
| F1 | C15 | C16 | 120.7° | 120.0° |
| F | C14 | C15 | 121.0° | 120.0° |
| F | C14 | C13 | 120.9° | 120.1° |
| C14 | C15 | C16 | 118.9° | 119.9° |
| C15 | C14 | C13 | 118.1° | 119.9° |
| C15 | C16 | C11 | 121.4° | 120.1° |
| C15 | C16 | H6 | 119.3° | 119.9° |
| C22 | N1 | C10 | 123.6° | 120.0° |
| N1 | C22 | O3 | 119.7° | 120.0° |
| N1 | C22 | H17 | 120.2° | 120.0° |
| N1 | C10 | C11 | 112.3° | 109.5° |
| N1 | C10 | H3 | 108.8° | 109.5° |
| N1 | C10 | H4 | 108.8° | 109.4° |
| O3 | C22 | H17 | 120.2° | 120.0° |
| C14 | C13 | F2 | 119.8° | 120.0° |
| C14 | C13 | C12 | 118.8° | 120.0° |
| C16 | C11 | C12 | 121.5° | 120.1° |
| C16 | C11 | C10 | 119.0° | 120.0° |
| C11 | C16 | H6 | 119.3° | 120.0° |
| F2 | C13 | C12 | 121.4° | 120.0° |
| C13 | C12 | C11 | 121.2° | 120.0° |
| C13 | C12 | H5 | 119.4° | 120.0° |
| C12 | C11 | C10 | 119.5° | 120.0° |
| C11 | C12 | H5 | 119.4° | 119.9° |
| C11 | C10 | H3 | 108.8° | 109.5° |
| C11 | C10 | H4 | 108.7° | 109.5° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H7 | C18 | H8 | 109.5° | 109.4° |
| H7 | C18 | H9 | 109.5° | 109.4° |
| H8 | C18 | H9 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.4° | 109.4° |
| H10 | C19 | H12 | 109.4° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H14 | C20 | H15 | 109.4° | 109.5° |
| H14 | C20 | H16 | 109.5° | 109.5° |
| H15 | C20 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | N2 | C20 | 118.2° | 120.0° |
| C18 | C17 | N2 | C19 | 119.8° | 120.0° |
| C18 | C17 | C20 | C19 | 117.1° | 120.0° |
| C18 | C17 | N2 | C9 | 173.6° | 60.0° |
| C17 | C18 | H7 | H8 | 120.0° | 120.0° |
| C17 | C18 | H7 | H9 | 120.0° | 120.0° |
| C17 | C18 | H8 | H9 | 120.0° | 120.1° |
| C18 | C17 | C19 | H10 | 180.0° | 60.0° |
| C18 | C17 | C19 | H11 | 60.0° | 60.0° |
| C18 | C17 | C19 | H12 | 60.0° | 180.0° |
| C18 | C17 | C20 | H14 | 180.0° | 180.0° |
| C18 | C17 | C20 | H15 | 60.0° | 60.0° |
| C18 | C17 | C20 | H16 | 60.0° | 60.0° |
| C18 | C17 | N2 | H20 | 6.3° | 120.0° |
| O1 | C21 | C6 | N | 15.6° | 175.3° |
| O1 | C21 | C6 | O2 | 178.7° | 180.0° |
| O1 | C21 | C6 | C7 | 163.3° | 4.8° |
| O1 | C21 | O2 | H21 | 0.0° | 0.0° |
| C3 | C2 | C1 | H13 | 180.0° | 179.9° |
| C3 | C2 | C1 | CL | 180.0° | 179.9° |
| C2 | C3 | N | C4 | 179.9° | 180.0° |
| C2 | C3 | N | C6 | 179.9° | 180.0° |
| C3 | C2 | C1 | C | 0.1° | 0.1° |
| C2 | C3 | C4 | C7 | 179.1° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | N | H1 | 0.1° | 0.3° |
| C2 | C1 | CL | C | 179.9° | 180.0° |
| C1 | C2 | C3 | N | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C2 | C1 | C | C5 | 0.0° | 0.0° |
| C2 | C1 | C | H2 | 179.9° | 179.9° |
| CL | C1 | C | C5 | 180.0° | 180.0° |
| CL | C1 | C | H2 | 0.0° | 0.1° |
| CL | C1 | C2 | H13 | 0.0° | 0.0° |
| C3 | N | C6 | H1 | 180.0° | 179.7° |
| C3 | N | C6 | C21 | 179.8° | 180.0° |
| C3 | N | C6 | C7 | 1.1° | 0.0° |
| N | C3 | C4 | C7 | 0.8° | 0.0° |
| N | C3 | C4 | C5 | 179.9° | 179.9° |
| N | C3 | C2 | H13 | 0.1° | 0.0° |
| C6 | N | C3 | C4 | 0.2° | 0.0° |
| N | C6 | C21 | C7 | 178.9° | 179.9° |
| N | C6 | C21 | O2 | 163.1° | 4.8° |
| N | C6 | C7 | C4 | 1.5° | 0.0° |
| N | C6 | C7 | C8 | 176.3° | 180.0° |
| C3 | C4 | C7 | C6 | 1.4° | 0.0° |
| C3 | C4 | C7 | C5 | 178.9° | 179.9° |
| C3 | C4 | C5 | C | 0.1° | 0.0° |
| C3 | C4 | C7 | C8 | 178.3° | 180.0° |
| C4 | C3 | N | H1 | 179.9° | 179.7° |
| C4 | C3 | C2 | H13 | 180.0° | 180.0° |
| C3 | C4 | C5 | H18 | 179.9° | 180.0° |
| C1 | C | C5 | C4 | 0.1° | 0.0° |
| C1 | C | C5 | H2 | 180.0° | 180.0° |
| C | C1 | C2 | H13 | 179.9° | 180.0° |
| C1 | C | C5 | H18 | 179.9° | 180.0° |
| C21 | C6 | C7 | C4 | 179.4° | 180.0° |
| C21 | C6 | C7 | C8 | 4.7° | 0.0° |
| C21 | C6 | N | H1 | 0.1° | 0.3° |
| C6 | C21 | O2 | H21 | 178.6° | 179.9° |
| O2 | C21 | C6 | C7 | 18.0° | 175.2° |
| C6 | C7 | C4 | C8 | 176.9° | 180.0° |
| C6 | C7 | C4 | C5 | 179.7° | 179.9° |
| C6 | C7 | C8 | C9 | 93.8° | 160.5° |
| C6 | C7 | C8 | N1 | 48.3° | 40.5° |
| C7 | C6 | N | H1 | 178.9° | 179.7° |
| C6 | C7 | C8 | H19 | 156.2° | 79.5° |
| N2 | C17 | C20 | C19 | 124.2° | 120.0° |
| C17 | N2 | C9 | H20 | 180.0° | 180.0° |
| C17 | N2 | C9 | C8 | 145.7° | 176.8° |
| C17 | N2 | C9 | O | 32.1° | 3.3° |
| N2 | C17 | C18 | H7 | 180.0° | 60.0° |
| N2 | C17 | C18 | H8 | 60.0° | 180.0° |
| N2 | C17 | C18 | H9 | 60.0° | 60.0° |
| N2 | C17 | C19 | H10 | 59.3° | 60.0° |
| N2 | C17 | C19 | H11 | 60.7° | 180.0° |
| N2 | C17 | C19 | H12 | 179.3° | 60.0° |
| N2 | C17 | C20 | H14 | 61.3° | 60.0° |
| N2 | C17 | C20 | H15 | 178.7° | 180.0° |
| N2 | C17 | C20 | H16 | 58.8° | 60.0° |
| C20 | C17 | N2 | C9 | 55.4° | 60.0° |
| C20 | C17 | C18 | H7 | 61.3° | 60.0° |
| C20 | C17 | C18 | H8 | 178.7° | 60.0° |
| C20 | C17 | C18 | H9 | 58.7° | 180.0° |
| C20 | C17 | C19 | H10 | 62.5° | 179.9° |
| C20 | C17 | C19 | H11 | 177.5° | 60.0° |
| C20 | C17 | C19 | H12 | 57.5° | 60.0° |
| C17 | C20 | H14 | H15 | 120.0° | 120.0° |
| C17 | C20 | H14 | H16 | 120.0° | 120.0° |
| C17 | C20 | H15 | H16 | 120.0° | 120.0° |
| C20 | C17 | N2 | H20 | 124.5° | 120.0° |
| C19 | C17 | N2 | C9 | 66.5° | 180.0° |
| C19 | C17 | C18 | H7 | 56.9° | 180.0° |
| C19 | C17 | C18 | H8 | 63.1° | 60.0° |
| C19 | C17 | C18 | H9 | 176.9° | 60.0° |
| C17 | C19 | H10 | H11 | 120.0° | 119.9° |
| C17 | C19 | H10 | H12 | 120.0° | 120.0° |
| C17 | C19 | H11 | H12 | 120.0° | 120.0° |
| C19 | C17 | C20 | H14 | 62.9° | 60.0° |
| C19 | C17 | C20 | H15 | 57.1° | 60.0° |
| C19 | C17 | C20 | H16 | 177.1° | 180.0° |
| C19 | C17 | N2 | H20 | 113.5° | 0.0° |
| N2 | C9 | C8 | C7 | 1.5° | 89.1° |
| N2 | C9 | C8 | O | 178.0° | 180.0° |
| N2 | C9 | C8 | N1 | 141.2° | 151.0° |
| N2 | C9 | C8 | H19 | 111.5° | 31.0° |
| C7 | C4 | C5 | C | 178.9° | 180.0° |
| C4 | C7 | C8 | C9 | 91.5° | 19.5° |
| C4 | C7 | C8 | N1 | 126.4° | 139.5° |
| C7 | C4 | C5 | H18 | 1.1° | 0.1° |
| C4 | C7 | C8 | H19 | 18.4° | 100.5° |
| C4 | C5 | C | H18 | 180.0° | 180.0° |
| C5 | C4 | C7 | C8 | 2.8° | 0.1° |
| C4 | C5 | C | H2 | 180.0° | 180.0° |
| C7 | C8 | C9 | N1 | 142.7° | 120.0° |
| C7 | C8 | C9 | H19 | 110.0° | 120.1° |
| C7 | C8 | C9 | O | 176.5° | 91.0° |
| C7 | C8 | N1 | H19 | 107.8° | 120.0° |
| C7 | C8 | N1 | C22 | 88.9° | 10.1° |
| C7 | C8 | N1 | C10 | 93.9° | 169.9° |
| C9 | C8 | N1 | H19 | 107.1° | 120.0° |
| C9 | C8 | N1 | C22 | 56.2° | 109.9° |
| C9 | C8 | N1 | C10 | 121.0° | 70.1° |
| C8 | C9 | N2 | H20 | 34.3° | 3.2° |
| O | C9 | C8 | N1 | 40.8° | 29.0° |
| O | C9 | C8 | H19 | 66.5° | 149.0° |
| O | C9 | N2 | H20 | 147.9° | 176.8° |
| C8 | N1 | C22 | C10 | 176.8° | 180.0° |
| C8 | N1 | C22 | O3 | 171.9° | 173.4° |
| C8 | N1 | C10 | C11 | 83.7° | 90.0° |
| C8 | N1 | C10 | H3 | 155.9° | 30.0° |
| C8 | N1 | C10 | H4 | 36.8° | 150.0° |
| C8 | N1 | C22 | H17 | 8.0° | 6.6° |
| F1 | C15 | C14 | F | 0.0° | 0.1° |
| F1 | C15 | C14 | C16 | 180.0° | 179.7° |
| F1 | C15 | C14 | C13 | 179.9° | 180.0° |
| F1 | C15 | C16 | C11 | 179.6° | 179.7° |
| F1 | C15 | C16 | H6 | 0.4° | 0.3° |
| F | C14 | C15 | C13 | 180.0° | 179.9° |
| F | C14 | C15 | C16 | 180.0° | 179.8° |
| F | C14 | C13 | F2 | 0.0° | 0.1° |
| F | C14 | C13 | C12 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.3° | 0.6° |
| C15 | C14 | C13 | F2 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.0° | 0.1° |
| C14 | C15 | C16 | H6 | 179.7° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.3° |
| C15 | C16 | C11 | H6 | 180.0° | 179.5° |
| C15 | C16 | C11 | C12 | 0.6° | 0.5° |
| C15 | C16 | C11 | C10 | 179.4° | 179.8° |
| N1 | C22 | O3 | H17 | 180.0° | 180.0° |
| C22 | N1 | C10 | C11 | 99.1° | 90.0° |
| C22 | N1 | C10 | H3 | 21.3° | 150.0° |
| C22 | N1 | C10 | H4 | 140.5° | 30.0° |
| C22 | N1 | C8 | H19 | 163.3° | 130.1° |
| C10 | N1 | C22 | O3 | 4.9° | 6.6° |
| N1 | C10 | C11 | C16 | 47.3° | 90.3° |
| N1 | C10 | C11 | C12 | 133.9° | 90.0° |
| N1 | C10 | C11 | H3 | 120.4° | 120.0° |
| N1 | C10 | C11 | H4 | 120.4° | 119.9° |
| N1 | C10 | H3 | H4 | 118.7° | 120.0° |
| C10 | N1 | C22 | H17 | 175.2° | 173.4° |
| C10 | N1 | C8 | H19 | 13.9° | 49.9° |
| C14 | C13 | F2 | C12 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C14 | C13 | C12 | H5 | 179.7° | 180.0° |
| C16 | C11 | C12 | C13 | 0.6° | 0.2° |
| C16 | C11 | C12 | C10 | 178.7° | 179.7° |
| C16 | C11 | C10 | H3 | 73.1° | 29.7° |
| C16 | C11 | C10 | H4 | 167.7° | 149.8° |
| C16 | C11 | C12 | H5 | 179.4° | 179.7° |
| F2 | C13 | C12 | C11 | 179.7° | 180.0° |
| F2 | C13 | C12 | H5 | 0.2° | 0.0° |
| C13 | C12 | C11 | H5 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 179.3° | 180.0° |
| C12 | C11 | C10 | H3 | 105.6° | 150.0° |
| C12 | C11 | C10 | H4 | 13.5° | 30.0° |
| C12 | C11 | C16 | H6 | 179.4° | 180.0° |
| C11 | C10 | H3 | H4 | 118.7° | 120.0° |
| C10 | C11 | C12 | H5 | 0.7° | 0.0° |
| C10 | C11 | C16 | H6 | 0.6° | 0.3° |
| H2 | C | C5 | H18 | 0.1° | 0.0° |
| H7 | C18 | H8 | H9 | 120.0° | 119.9° |
| H10 | C19 | H11 | H12 | 120.0° | 120.0° |
| H14 | C20 | H15 | H16 | 120.0° | 120.0° |
