55J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F4 | C24 | sing | 1.40Å | 1.32Å | |
| C24 | F5 | sing | 1.40Å | 1.33Å | |
| C24 | C22 | sing | 1.51Å | 1.48Å | |
| C24 | F6 | sing | 1.40Å | 1.32Å | |
| C21 | C22 | doub | 1.35Å | 1.36Å | Aromatic |
| C21 | N5 | sing | 1.34Å | 1.36Å | Aromatic |
| C22 | N6 | sing | 1.37Å | 1.37Å | Aromatic |
| N5 | C12 | doub | 1.31Å | 1.42Å | Aromatic |
| N6 | C12 | sing | 1.36Å | 1.33Å | Aromatic |
| C12 | C10 | sing | 1.48Å | 1.47Å | |
| C10 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.39Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C5 | sing | 1.36Å | 1.39Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | N3 | sing | 1.46Å | 1.46Å | |
| C2 | N3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| N3 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | N2 | sing | 1.36Å | 1.40Å | Aromatic |
| C13 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C13 | N4 | sing | 1.38Å | 1.36Å | |
| N4 | C15 | sing | 1.40Å | 1.41Å | |
| C15 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C23 | sing | 1.51Å | 1.49Å | |
| C23 | F2 | sing | 1.40Å | 1.30Å | |
| C23 | F1 | sing | 1.40Å | 1.33Å | |
| C23 | F3 | sing | 1.40Å | 1.30Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| N6 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F4 | C24 | F5 | 107.9° | 109.5° |
| F4 | C24 | C22 | 112.0° | 109.4° |
| F4 | C24 | F6 | 105.6° | 109.5° |
| F5 | C24 | C22 | 112.4° | 109.5° |
| F5 | C24 | F6 | 106.8° | 109.5° |
| C22 | C24 | F6 | 111.7° | 109.5° |
| C24 | C22 | C21 | 128.5° | 126.5° |
| C24 | C22 | N6 | 119.1° | 126.5° |
| C22 | C21 | N5 | 106.6° | 108.4° |
| C21 | C22 | N6 | 112.4° | 107.0° |
| C22 | C21 | H10 | 126.7° | 125.8° |
| C21 | N5 | C12 | 105.5° | 109.3° |
| N5 | C21 | H10 | 126.7° | 125.8° |
| C22 | N6 | C12 | 104.0° | 107.0° |
| C22 | N6 | H17 | 128.0° | 126.5° |
| N5 | C12 | N6 | 111.5° | 108.3° |
| N5 | C12 | C10 | 122.3° | 125.9° |
| N6 | C12 | C10 | 126.1° | 125.8° |
| C12 | N6 | H17 | 128.0° | 126.5° |
| C12 | C10 | N1 | 116.0° | 119.7° |
| C12 | C10 | C11 | 120.8° | 119.7° |
| N1 | C10 | C11 | 123.1° | 120.6° |
| C10 | N1 | C9 | 117.2° | 121.7° |
| C10 | C11 | C7 | 118.1° | 119.0° |
| C10 | C11 | H2 | 120.9° | 120.5° |
| C3 | C4 | C5 | 120.2° | 120.4° |
| C4 | C3 | C2 | 117.8° | 120.0° |
| C4 | C3 | H1 | 121.1° | 120.0° |
| C3 | C4 | H11 | 119.9° | 119.8° |
| C4 | C5 | O1 | 118.1° | 119.8° |
| C4 | C5 | C6 | 122.3° | 120.4° |
| C5 | C4 | H11 | 119.9° | 119.8° |
| N1 | C9 | C8 | 124.1° | 121.0° |
| N1 | C9 | H14 | 118.0° | 119.5° |
| C11 | C7 | O1 | 115.7° | 120.8° |
| C11 | C7 | C8 | 120.0° | 118.4° |
| C7 | C11 | H2 | 120.9° | 120.5° |
| C3 | C2 | N3 | 132.1° | 133.9° |
| C3 | C2 | C1 | 122.4° | 120.1° |
| C2 | C3 | H1 | 121.1° | 120.0° |
| C9 | C8 | C7 | 117.5° | 119.3° |
| C9 | C8 | H13 | 121.2° | 120.3° |
| C8 | C9 | H14 | 118.0° | 119.5° |
| O1 | C7 | C8 | 124.4° | 120.8° |
| C7 | O1 | C5 | 121.9° | 118.0° |
| C7 | C8 | H13 | 121.3° | 120.3° |
| O1 | C5 | C6 | 119.4° | 119.8° |
| C5 | C6 | C1 | 117.6° | 119.7° |
| C5 | C6 | H12 | 121.2° | 120.2° |
| C14 | N3 | C2 | 126.5° | 126.4° |
| C14 | N3 | C13 | 126.8° | 126.4° |
| N3 | C14 | H3 | 109.5° | 109.5° |
| N3 | C14 | H4 | 109.5° | 109.5° |
| N3 | C14 | H5 | 109.5° | 109.5° |
| N3 | C2 | C1 | 105.4° | 106.1° |
| C2 | N3 | C13 | 106.5° | 107.2° |
| C2 | C1 | C6 | 119.7° | 119.5° |
| C2 | C1 | N2 | 110.2° | 107.2° |
| N3 | C13 | N2 | 113.3° | 109.9° |
| N3 | C13 | N4 | 119.6° | 125.1° |
| C6 | C1 | N2 | 130.0° | 133.3° |
| C1 | C6 | H12 | 121.2° | 120.1° |
| C1 | N2 | C13 | 104.6° | 109.6° |
| N2 | C13 | N4 | 127.0° | 125.1° |
| C13 | N4 | C15 | 128.0° | 120.0° |
| C13 | N4 | H15 | 116.0° | 120.0° |
| N4 | C15 | C20 | 122.7° | 120.0° |
| N4 | C15 | C16 | 118.1° | 120.1° |
| C15 | N4 | H15 | 116.0° | 120.0° |
| C20 | C15 | C16 | 119.2° | 119.9° |
| C15 | C20 | C19 | 120.1° | 119.9° |
| C15 | C20 | H9 | 119.9° | 120.0° |
| C15 | C16 | C17 | 120.2° | 119.9° |
| C15 | C16 | H6 | 119.9° | 120.0° |
| C20 | C19 | C18 | 121.0° | 120.1° |
| C20 | C19 | H8 | 119.5° | 119.9° |
| C19 | C20 | H9 | 120.0° | 120.1° |
| C16 | C17 | C18 | 121.0° | 120.0° |
| C17 | C16 | H6 | 119.9° | 120.1° |
| C16 | C17 | H7 | 119.5° | 119.9° |
| C19 | C18 | C17 | 118.5° | 120.2° |
| C19 | C18 | C23 | 121.1° | 120.0° |
| C18 | C19 | H8 | 119.5° | 120.0° |
| C17 | C18 | C23 | 120.3° | 119.9° |
| C18 | C17 | H7 | 119.5° | 120.0° |
| C18 | C23 | F2 | 111.5° | 109.4° |
| C18 | C23 | F1 | 114.9° | 109.5° |
| C18 | C23 | F3 | 113.2° | 109.4° |
| F2 | C23 | F1 | 106.3° | 109.5° |
| F2 | C23 | F3 | 105.1° | 109.4° |
| F1 | C23 | F3 | 105.0° | 109.5° |
| H3 | C14 | H4 | 109.4° | 109.4° |
| H3 | C14 | H5 | 109.5° | 109.4° |
| H4 | C14 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F4 | C24 | F5 | C22 | 124.0° | 119.9° |
| F4 | C24 | F5 | F6 | 113.1° | 120.0° |
| F4 | C24 | C22 | F6 | 118.2° | 120.0° |
| F4 | C24 | C22 | C21 | 104.9° | 150.0° |
| F4 | C24 | C22 | N6 | 74.5° | 30.0° |
| F5 | C24 | C22 | F6 | 120.1° | 120.0° |
| F5 | C24 | C22 | C21 | 16.8° | 90.0° |
| F5 | C24 | C22 | N6 | 163.8° | 90.0° |
| C24 | C22 | C21 | N6 | 179.4° | 180.0° |
| C24 | C22 | C21 | N5 | 179.0° | 180.0° |
| C24 | C22 | N6 | C12 | 179.3° | 179.8° |
| C24 | C22 | C21 | H10 | 1.0° | 0.0° |
| C24 | C22 | N6 | H17 | 0.7° | 0.0° |
| F6 | C24 | C22 | C21 | 136.9° | 30.0° |
| F6 | C24 | C22 | N6 | 43.7° | 150.0° |
| C22 | C21 | N5 | H10 | 180.0° | 180.0° |
| C22 | C21 | N5 | C12 | 0.4° | 0.2° |
| C21 | C22 | N6 | C12 | 0.2° | 0.2° |
| C21 | C22 | N6 | H17 | 179.8° | 180.0° |
| N5 | C21 | C22 | N6 | 0.4° | 0.0° |
| C21 | N5 | C12 | N6 | 0.3° | 0.3° |
| C21 | N5 | C12 | C10 | 178.7° | 179.9° |
| C22 | N6 | C12 | N5 | 0.1° | 0.3° |
| C22 | N6 | C12 | H17 | 180.0° | 179.8° |
| C22 | N6 | C12 | C10 | 178.9° | 179.9° |
| N6 | C22 | C21 | H10 | 179.6° | 180.0° |
| N5 | C12 | N6 | C10 | 179.0° | 179.7° |
| N5 | C12 | C10 | N1 | 4.5° | 180.0° |
| N5 | C12 | C10 | C11 | 178.3° | 0.5° |
| C12 | N5 | C21 | H10 | 179.6° | 179.8° |
| N5 | C12 | N6 | H17 | 179.9° | 179.9° |
| N6 | C12 | C10 | N1 | 174.4° | 0.4° |
| N6 | C12 | C10 | C11 | 2.9° | 179.1° |
| C12 | C10 | N1 | C11 | 177.2° | 179.5° |
| C12 | C10 | N1 | C9 | 175.9° | 180.0° |
| C12 | C10 | C11 | C7 | 176.0° | 180.0° |
| C12 | C10 | C11 | H2 | 4.0° | 0.3° |
| C10 | C12 | N6 | H17 | 1.1° | 0.2° |
| N1 | C10 | C11 | C7 | 1.1° | 0.5° |
| C10 | N1 | C9 | C8 | 0.6° | 0.3° |
| N1 | C10 | C11 | H2 | 178.9° | 179.8° |
| C10 | N1 | C9 | H14 | 179.4° | 179.8° |
| C11 | C10 | N1 | C9 | 1.3° | 0.5° |
| C10 | C11 | C7 | H2 | 180.0° | 179.7° |
| C10 | C11 | C7 | O1 | 178.6° | 179.8° |
| C10 | C11 | C7 | C8 | 0.2° | 0.3° |
| C3 | C4 | C5 | H11 | 180.0° | 179.9° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | O1 | 172.7° | 180.0° |
| C3 | C4 | C5 | C6 | 1.6° | 0.4° |
| C4 | C3 | C2 | N3 | 176.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C5 | C4 | C3 | C2 | 1.3° | 0.0° |
| C4 | C5 | O1 | C7 | 93.4° | 113.6° |
| C4 | C5 | O1 | C6 | 174.5° | 179.7° |
| C4 | C5 | C6 | C1 | 0.5° | 0.7° |
| C5 | C4 | C3 | H1 | 178.7° | 179.9° |
| C4 | C5 | C6 | H12 | 179.5° | 179.7° |
| N1 | C9 | C8 | H14 | 180.0° | 180.0° |
| N1 | C9 | C8 | C7 | 0.3° | 0.0° |
| N1 | C9 | C8 | H13 | 179.7° | 180.0° |
| C11 | C7 | C8 | C9 | 0.5° | 0.1° |
| C11 | C7 | O1 | C8 | 178.7° | 179.9° |
| C11 | C7 | O1 | C5 | 179.2° | 5.6° |
| C11 | C7 | C8 | H13 | 179.5° | 180.0° |
| C3 | C2 | N3 | C14 | 1.3° | 0.1° |
| C3 | C2 | N3 | C1 | 177.2° | 180.0° |
| C3 | C2 | N3 | C13 | 177.5° | 180.0° |
| C3 | C2 | C1 | C6 | 1.1° | 0.3° |
| C3 | C2 | C1 | N2 | 177.2° | 180.0° |
| C2 | C3 | C4 | H11 | 178.7° | 180.0° |
| C9 | C8 | C7 | O1 | 179.1° | 180.0° |
| C9 | C8 | C7 | H13 | 180.0° | 180.0° |
| C7 | O1 | C5 | C6 | 92.1° | 66.7° |
| O1 | C7 | C11 | H2 | 1.4° | 0.1° |
| O1 | C7 | C8 | H13 | 0.9° | 0.1° |
| C8 | C7 | O1 | C5 | 2.1° | 174.4° |
| C8 | C7 | C11 | H2 | 179.8° | 180.0° |
| C7 | C8 | C9 | H14 | 179.7° | 180.0° |
| O1 | C5 | C6 | C1 | 173.7° | 179.7° |
| O1 | C5 | C4 | H11 | 7.3° | 0.0° |
| O1 | C5 | C6 | H12 | 6.3° | 0.1° |
| C5 | C6 | C1 | C2 | 0.8° | 0.6° |
| C5 | C6 | C1 | H12 | 180.0° | 179.6° |
| C5 | C6 | C1 | N2 | 177.1° | 179.8° |
| C6 | C5 | C4 | H11 | 178.4° | 179.7° |
| C14 | N3 | C2 | C13 | 176.2° | 179.9° |
| C14 | N3 | C2 | C1 | 175.9° | 180.0° |
| C14 | N3 | C13 | N2 | 175.4° | 180.0° |
| C14 | N3 | C13 | N4 | 6.4° | 0.1° |
| N3 | C14 | H3 | H4 | 120.0° | 120.0° |
| N3 | C14 | H3 | H5 | 120.0° | 120.0° |
| N3 | C14 | H4 | H5 | 120.0° | 120.0° |
| N3 | C2 | C1 | C6 | 178.6° | 179.7° |
| N3 | C2 | C1 | N2 | 0.3° | 0.0° |
| C2 | N3 | C13 | N2 | 0.8° | 0.0° |
| C2 | N3 | C13 | N4 | 177.4° | 180.0° |
| N3 | C2 | C3 | H1 | 3.2° | 0.0° |
| C2 | N3 | C14 | H3 | 180.0° | 90.0° |
| C2 | N3 | C14 | H4 | 60.0° | 150.0° |
| C2 | N3 | C14 | H5 | 60.0° | 30.0° |
| C1 | C2 | N3 | C13 | 0.3° | 0.0° |
| C2 | C1 | C6 | N2 | 177.9° | 179.6° |
| C2 | C1 | N2 | C13 | 0.8° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | H12 | 179.2° | 179.8° |
| N3 | C13 | N2 | C1 | 1.0° | 0.0° |
| N3 | C13 | N2 | N4 | 178.0° | 179.9° |
| N3 | C13 | N4 | C15 | 151.4° | 174.0° |
| C13 | N3 | C14 | H3 | 4.5° | 90.0° |
| C13 | N3 | C14 | H4 | 115.5° | 29.9° |
| C13 | N3 | C14 | H5 | 124.5° | 150.0° |
| N3 | C13 | N4 | H15 | 28.6° | 5.9° |
| C6 | C1 | N2 | C13 | 178.9° | 179.7° |
| C1 | N2 | C13 | N4 | 177.0° | 180.0° |
| N2 | C1 | C6 | H12 | 2.9° | 0.2° |
| N2 | C13 | N4 | C15 | 30.7° | 6.0° |
| N2 | C13 | N4 | H15 | 149.3° | 174.0° |
| C13 | N4 | C15 | H15 | 180.0° | 180.0° |
| C13 | N4 | C15 | C20 | 8.2° | 25.8° |
| C13 | N4 | C15 | C16 | 172.8° | 154.0° |
| N4 | C15 | C20 | C16 | 179.0° | 179.8° |
| N4 | C15 | C20 | C19 | 179.1° | 179.7° |
| N4 | C15 | C16 | C17 | 179.0° | 179.7° |
| N4 | C15 | C16 | H6 | 1.0° | 0.3° |
| N4 | C15 | C20 | H9 | 0.9° | 0.2° |
| C15 | C20 | C19 | H9 | 180.0° | 179.9° |
| C20 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C20 | C19 | C18 | 0.3° | 0.0° |
| C20 | C15 | C16 | H6 | 180.0° | 179.9° |
| C15 | C20 | C19 | H8 | 179.8° | 180.0° |
| C20 | C15 | N4 | H15 | 171.9° | 154.2° |
| C16 | C15 | C20 | C19 | 0.1° | 0.0° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H7 | 180.0° | 180.0° |
| C16 | C15 | C20 | H9 | 179.9° | 180.0° |
| C16 | C15 | N4 | H15 | 7.2° | 26.0° |
| C20 | C19 | C18 | H8 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C20 | C19 | C18 | C23 | 176.1° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H7 | 180.0° | 180.0° |
| C16 | C17 | C18 | C23 | 176.3° | 180.0° |
| C19 | C18 | C17 | C23 | 176.3° | 180.0° |
| C19 | C18 | C23 | F2 | 116.4° | 90.0° |
| C19 | C18 | C23 | F1 | 4.6° | 150.0° |
| C19 | C18 | C23 | F3 | 125.3° | 30.0° |
| C19 | C18 | C17 | H7 | 179.9° | 180.0° |
| C18 | C19 | C20 | H9 | 179.8° | 180.0° |
| C17 | C18 | C23 | F2 | 59.8° | 90.1° |
| C17 | C18 | C23 | F1 | 179.2° | 30.0° |
| C17 | C18 | C23 | F3 | 58.5° | 150.0° |
| C18 | C17 | C16 | H6 | 179.9° | 179.9° |
| C17 | C18 | C19 | H8 | 179.8° | 180.0° |
| C18 | C23 | F2 | F1 | 125.9° | 120.0° |
| C18 | C23 | F2 | F3 | 123.0° | 119.9° |
| C18 | C23 | F1 | F3 | 125.0° | 120.0° |
| C23 | C18 | C17 | H7 | 3.8° | 0.0° |
| C23 | C18 | C19 | H8 | 3.9° | 0.0° |
| F2 | C23 | F1 | F3 | 111.1° | 120.0° |
| H1 | C3 | C4 | H11 | 1.3° | 0.0° |
| H3 | C14 | H4 | H5 | 120.0° | 119.9° |
| H6 | C16 | C17 | H7 | 0.0° | 0.1° |
| H8 | C19 | C20 | H9 | 0.2° | 0.1° |
| H13 | C8 | C9 | H14 | 0.3° | 0.0° |
