J4B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | C9 | sing | 1.51Å | 1.52Å | |
| C14 | C8 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.43Å | Aromatic |
| O13 | C10 | sing | 1.36Å | 1.37Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| F26 | C22 | sing | 1.35Å | 1.33Å | |
| O6 | C3 | doub | 1.22Å | 1.22Å | |
| C7 | C3 | sing | 1.48Å | 1.50Å | |
| C7 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | N2 | sing | 1.35Å | 1.36Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.40Å | |
| N1 | C4 | sing | 1.35Å | 1.33Å | |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C17 | sing | 1.51Å | 1.51Å | |
| C4 | O5 | doub | 1.21Å | 1.21Å | |
| C17 | O24 | sing | 1.43Å | 1.43Å | |
| C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | F25 | sing | 1.35Å | 1.34Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| O13 | H15 | sing | 0.97Å | 0.95Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| O24 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C14 | C8 | 112.5° | 109.4° |
| C16 | C14 | H3 | 108.7° | 109.4° |
| C16 | C14 | H4 | 108.7° | 109.5° |
| C14 | C16 | H8 | 109.5° | 109.5° |
| C14 | C16 | H9 | 109.5° | 109.5° |
| C14 | C16 | H10 | 109.5° | 109.5° |
| C15 | C9 | C8 | 123.0° | 120.0° |
| C15 | C9 | C10 | 116.9° | 120.0° |
| C9 | C15 | H5 | 109.5° | 109.4° |
| C9 | C15 | H6 | 109.4° | 109.5° |
| C9 | C15 | H7 | 109.5° | 109.5° |
| C14 | C8 | C9 | 120.7° | 120.0° |
| C14 | C8 | C7 | 120.8° | 120.0° |
| C8 | C14 | H3 | 108.7° | 109.5° |
| C8 | C14 | H4 | 108.7° | 109.5° |
| C8 | C9 | C10 | 120.1° | 120.0° |
| C9 | C8 | C7 | 118.5° | 119.9° |
| C9 | C10 | O13 | 119.1° | 119.9° |
| C9 | C10 | C11 | 121.2° | 120.2° |
| C8 | C7 | C3 | 123.3° | 120.1° |
| C8 | C7 | C12 | 119.9° | 119.8° |
| O13 | C10 | C11 | 119.7° | 119.9° |
| C10 | O13 | H15 | 109.5° | 114.0° |
| C10 | C11 | C12 | 119.4° | 120.1° |
| C10 | C11 | H1 | 120.3° | 119.9° |
| F26 | C22 | C23 | 120.4° | 120.0° |
| F26 | C22 | C21 | 118.3° | 120.0° |
| O6 | C3 | C7 | 121.0° | 120.0° |
| O6 | C3 | N2 | 118.3° | 119.9° |
| C3 | C7 | C12 | 116.6° | 120.1° |
| C7 | C3 | N2 | 120.5° | 120.1° |
| C7 | C12 | C11 | 120.7° | 119.9° |
| C7 | C12 | H2 | 119.7° | 120.0° |
| C3 | N2 | N1 | 116.9° | 120.1° |
| C3 | N2 | H14 | 121.5° | 120.0° |
| C12 | C11 | H1 | 120.3° | 120.0° |
| C11 | C12 | H2 | 119.6° | 120.1° |
| C23 | C22 | C21 | 121.3° | 120.0° |
| C22 | C23 | C18 | 118.7° | 120.0° |
| C22 | C23 | H17 | 120.7° | 119.9° |
| C22 | C21 | C20 | 119.8° | 119.9° |
| C22 | C21 | H12 | 120.1° | 120.0° |
| C23 | C18 | C17 | 120.4° | 120.0° |
| C23 | C18 | C19 | 119.9° | 120.1° |
| C18 | C23 | H17 | 120.6° | 120.0° |
| N2 | N1 | C4 | 125.9° | 120.0° |
| N2 | N1 | H13 | 117.0° | 120.0° |
| N1 | N2 | H14 | 121.6° | 120.0° |
| N1 | C4 | C17 | 118.0° | 120.0° |
| N1 | C4 | O5 | 121.8° | 120.0° |
| C4 | N1 | H13 | 117.0° | 120.0° |
| C21 | C20 | C19 | 120.2° | 120.0° |
| C21 | C20 | F25 | 119.3° | 120.0° |
| C20 | C21 | H12 | 120.1° | 120.1° |
| C17 | C18 | C19 | 119.7° | 120.0° |
| C18 | C17 | C4 | 108.6° | 109.5° |
| C18 | C17 | O24 | 107.0° | 109.5° |
| C18 | C17 | H16 | 111.6° | 109.5° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C18 | C19 | H11 | 120.0° | 120.0° |
| C17 | C4 | O5 | 120.2° | 120.0° |
| C4 | C17 | O24 | 104.9° | 109.5° |
| C4 | C17 | H16 | 111.6° | 109.5° |
| O24 | C17 | H16 | 112.9° | 109.5° |
| C17 | O24 | H18 | 109.5° | 114.0° |
| C19 | C20 | F25 | 120.5° | 120.0° |
| C20 | C19 | H11 | 120.0° | 120.0° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.4° |
| H5 | C15 | H7 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H8 | C16 | H10 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C14 | C8 | H3 | 120.5° | 120.0° |
| C16 | C14 | C8 | H4 | 120.5° | 120.0° |
| C16 | C14 | C8 | C9 | 84.4° | 95.7° |
| C16 | C14 | C8 | C7 | 98.4° | 84.4° |
| C16 | C14 | H3 | H4 | 118.6° | 120.0° |
| C14 | C16 | H8 | H9 | 120.0° | 120.0° |
| C14 | C16 | H8 | H10 | 120.0° | 120.1° |
| C14 | C16 | H9 | H10 | 120.0° | 120.0° |
| C15 | C9 | C8 | C14 | 1.9° | 0.0° |
| C15 | C9 | C8 | C10 | 178.4° | 180.0° |
| C15 | C9 | C8 | C7 | 179.2° | 180.0° |
| C15 | C9 | C10 | O13 | 0.8° | 0.0° |
| C15 | C9 | C10 | C11 | 179.2° | 179.9° |
| C9 | C15 | H5 | H6 | 120.0° | 120.0° |
| C9 | C15 | H5 | H7 | 120.0° | 120.0° |
| C9 | C15 | H6 | H7 | 120.0° | 120.1° |
| C14 | C8 | C9 | C7 | 177.3° | 179.9° |
| C14 | C8 | C9 | C10 | 176.6° | 179.9° |
| C14 | C8 | C7 | C3 | 5.2° | 0.1° |
| C14 | C8 | C7 | C12 | 179.2° | 179.8° |
| C8 | C14 | H3 | H4 | 118.6° | 120.1° |
| C8 | C14 | C16 | H8 | 180.0° | 60.0° |
| C8 | C14 | C16 | H9 | 60.0° | 180.0° |
| C8 | C14 | C16 | H10 | 60.0° | 60.0° |
| C8 | C9 | C10 | O13 | 179.3° | 180.0° |
| C8 | C9 | C10 | C11 | 0.6° | 0.1° |
| C9 | C8 | C7 | C3 | 177.5° | 180.0° |
| C9 | C8 | C7 | C12 | 1.9° | 0.3° |
| C9 | C8 | C14 | H3 | 155.2° | 24.2° |
| C9 | C8 | C14 | H4 | 36.1° | 144.3° |
| C8 | C9 | C15 | H5 | 90.8° | 90.0° |
| C8 | C9 | C15 | H6 | 149.1° | 150.0° |
| C8 | C9 | C15 | H7 | 29.2° | 30.0° |
| C10 | C9 | C8 | C7 | 0.7° | 0.0° |
| C9 | C10 | O13 | C11 | 179.9° | 179.9° |
| C9 | C10 | C11 | C12 | 2.1° | 0.4° |
| C9 | C10 | C11 | H1 | 177.9° | 180.0° |
| C10 | C9 | C15 | H5 | 90.7° | 90.0° |
| C10 | C9 | C15 | H6 | 29.3° | 29.9° |
| C10 | C9 | C15 | H7 | 149.3° | 150.0° |
| C9 | C10 | O13 | H15 | 180.0° | 90.0° |
| C8 | C7 | C3 | O6 | 47.0° | 5.7° |
| C8 | C7 | C3 | C12 | 175.8° | 179.8° |
| C8 | C7 | C3 | N2 | 139.0° | 174.6° |
| C8 | C7 | C12 | C11 | 4.7° | 0.5° |
| C8 | C7 | C12 | H2 | 175.4° | 179.7° |
| C7 | C8 | C14 | H3 | 22.1° | 155.7° |
| C7 | C8 | C14 | H4 | 141.2° | 35.6° |
| O13 | C10 | C11 | C12 | 178.0° | 179.7° |
| O13 | C10 | C11 | H1 | 2.1° | 0.1° |
| C10 | C11 | C12 | C7 | 4.8° | 0.6° |
| C10 | C11 | C12 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | H2 | 175.2° | 179.6° |
| C11 | C10 | O13 | H15 | 0.1° | 90.1° |
| F26 | C22 | C23 | C21 | 179.4° | 179.7° |
| F26 | C22 | C23 | C18 | 179.1° | 180.0° |
| F26 | C22 | C21 | C20 | 179.3° | 179.7° |
| F26 | C22 | C21 | H12 | 0.7° | 0.3° |
| F26 | C22 | C23 | H17 | 0.9° | 0.3° |
| O6 | C3 | C7 | N2 | 174.0° | 179.7° |
| O6 | C3 | C7 | C12 | 128.7° | 174.1° |
| O6 | C3 | N2 | N1 | 5.0° | 0.3° |
| O6 | C3 | N2 | H14 | 175.0° | 179.7° |
| C3 | C7 | C12 | C11 | 179.4° | 179.7° |
| C7 | C3 | N2 | N1 | 179.2° | 180.0° |
| C3 | C7 | C12 | H2 | 0.6° | 0.1° |
| C7 | C3 | N2 | H14 | 0.8° | 0.0° |
| C12 | C7 | C3 | N2 | 45.2° | 5.6° |
| C7 | C12 | C11 | H2 | 180.0° | 179.8° |
| C7 | C12 | C11 | H1 | 175.2° | 179.7° |
| C3 | N2 | N1 | H14 | 180.0° | 180.0° |
| C3 | N2 | N1 | C4 | 108.0° | 180.0° |
| C3 | N2 | N1 | H13 | 72.0° | 0.0° |
| C22 | C23 | C18 | H17 | 180.0° | 179.7° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C22 | C23 | C18 | C17 | 178.1° | 179.7° |
| C22 | C23 | C18 | C19 | 2.4° | 0.6° |
| C23 | C22 | C21 | H12 | 179.9° | 180.0° |
| C21 | C22 | C23 | C18 | 1.6° | 0.3° |
| C22 | C21 | C20 | H12 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 1.0° | 0.0° |
| C22 | C21 | C20 | F25 | 179.0° | 180.0° |
| C21 | C22 | C23 | H17 | 178.4° | 180.0° |
| C23 | C18 | C17 | C19 | 179.5° | 179.7° |
| C23 | C18 | C17 | C4 | 65.3° | 79.7° |
| C23 | C18 | C17 | O24 | 178.0° | 40.3° |
| C23 | C18 | C19 | C20 | 1.6° | 0.6° |
| C23 | C18 | C19 | H11 | 178.4° | 179.6° |
| C23 | C18 | C17 | H16 | 58.0° | 160.3° |
| N2 | N1 | C4 | H13 | 180.0° | 179.9° |
| N2 | N1 | C4 | C17 | 176.8° | 180.0° |
| N2 | N1 | C4 | O5 | 3.7° | 0.0° |
| N1 | C4 | C17 | C18 | 103.4° | 65.0° |
| N1 | C4 | C17 | O5 | 179.6° | 179.9° |
| N1 | C4 | C17 | O24 | 142.5° | 175.0° |
| C4 | N1 | N2 | H14 | 72.0° | 0.0° |
| N1 | C4 | C17 | H16 | 20.0° | 55.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.2° |
| C21 | C20 | C19 | F25 | 178.0° | 179.9° |
| C21 | C20 | C19 | H11 | 179.9° | 180.0° |
| C18 | C17 | C4 | O24 | 114.1° | 120.0° |
| C18 | C17 | C4 | H16 | 123.3° | 120.0° |
| C18 | C17 | C4 | O5 | 77.1° | 115.0° |
| C18 | C17 | O24 | H16 | 123.1° | 120.0° |
| C17 | C18 | C19 | C20 | 178.9° | 179.8° |
| C17 | C18 | C19 | H11 | 1.1° | 0.0° |
| C17 | C18 | C23 | H17 | 1.9° | 0.0° |
| C18 | C17 | O24 | H18 | 99.6° | 60.0° |
| C19 | C18 | C17 | C4 | 115.2° | 100.0° |
| C19 | C18 | C17 | O24 | 2.5° | 140.0° |
| C18 | C19 | C20 | H11 | 180.0° | 179.8° |
| C18 | C19 | C20 | F25 | 178.1° | 179.7° |
| C19 | C18 | C17 | H16 | 121.5° | 20.0° |
| C19 | C18 | C23 | H17 | 177.6° | 179.7° |
| C4 | C17 | O24 | H16 | 121.7° | 120.0° |
| C17 | C4 | N1 | H13 | 3.2° | 0.1° |
| C4 | C17 | O24 | H18 | 15.6° | 60.0° |
| O5 | C4 | C17 | O24 | 37.0° | 5.0° |
| O5 | C4 | N1 | H13 | 176.3° | 180.0° |
| O5 | C4 | C17 | H16 | 159.6° | 125.0° |
| C19 | C20 | C21 | H12 | 179.0° | 180.0° |
| F25 | C20 | C19 | H11 | 1.9° | 0.1° |
| F25 | C20 | C21 | H12 | 1.0° | 0.0° |
| H1 | C11 | C12 | H2 | 4.8° | 0.0° |
| H3 | C14 | C16 | H8 | 59.5° | 60.0° |
| H3 | C14 | C16 | H9 | 60.5° | 60.0° |
| H3 | C14 | C16 | H10 | 179.6° | 180.0° |
| H4 | C14 | C16 | H8 | 59.6° | 180.0° |
| H4 | C14 | C16 | H9 | 179.6° | 60.0° |
| H4 | C14 | C16 | H10 | 60.5° | 60.0° |
| H5 | C15 | H6 | H7 | 120.0° | 120.0° |
| H8 | C16 | H9 | H10 | 120.0° | 120.0° |
| H13 | N1 | N2 | H14 | 108.0° | 179.9° |
| H16 | C17 | O24 | H18 | 137.2° | 180.0° |
