76B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F30 | C26 | sing | 1.35Å | 1.36Å | |
| C28 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C28 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C29 | sing | 1.39Å | 1.37Å | Aromatic |
| C21 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C10 | sing | 1.48Å | 1.49Å | |
| C10 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| O18 | C9 | doub | 1.22Å | 1.23Å | |
| C1 | C9 | sing | 1.48Å | 1.50Å | |
| C1 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | C8 | sing | 1.51Å | 1.54Å | |
| C15 | C25 | sing | 1.53Å | 1.57Å | |
| N5 | C8 | sing | 1.35Å | 1.31Å | Aromatic |
| N5 | N3 | sing | 1.40Å | 1.29Å | Aromatic |
| C9 | N19 | sing | 1.35Å | 1.35Å | |
| C11 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | O24 | sing | 1.36Å | 1.36Å | |
| C6 | O23 | sing | 1.36Å | 1.37Å | |
| C8 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| N19 | C25 | sing | 1.46Å | 1.49Å | |
| N3 | C2 | doub | 1.32Å | 1.31Å | Aromatic |
| N4 | C2 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | C13 | sing | 1.48Å | 1.47Å | |
| C13 | C31 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C31 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C22 | doub | 1.38Å | 1.36Å | Aromatic |
| C27 | N16 | doub | 1.32Å | 1.32Å | Aromatic |
| C22 | N16 | sing | 1.32Å | 1.33Å | Aromatic |
| C22 | C32 | sing | 1.51Å | 1.49Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C28 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| N19 | H10 | sing | 0.97Å | 1.00Å | |
| O23 | H11 | sing | 0.97Å | 0.95Å | |
| O24 | H12 | sing | 0.97Å | 0.95Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å | |
| C31 | H17 | sing | 1.08Å | 1.08Å | |
| C32 | H18 | sing | 1.09Å | 1.10Å | |
| C32 | H19 | sing | 1.09Å | 1.10Å | |
| C32 | H20 | sing | 1.09Å | 1.10Å | |
| N5 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F30 | C26 | C28 | 120.9° | 119.9° |
| F30 | C26 | C29 | 117.9° | 119.9° |
| C26 | C28 | C21 | 119.8° | 120.1° |
| C28 | C26 | C29 | 121.1° | 120.2° |
| C26 | C28 | H8 | 120.1° | 119.9° |
| C28 | C21 | C14 | 119.8° | 119.9° |
| C28 | C21 | H7 | 120.1° | 120.0° |
| C21 | C28 | H8 | 120.1° | 120.0° |
| C26 | C29 | C20 | 119.5° | 120.1° |
| C26 | C29 | H16 | 120.2° | 119.9° |
| C21 | C14 | C20 | 119.1° | 119.8° |
| C21 | C14 | C10 | 120.6° | 120.0° |
| C14 | C21 | H7 | 120.1° | 120.1° |
| C29 | C20 | C14 | 120.5° | 119.9° |
| C29 | C20 | H6 | 119.7° | 120.0° |
| C20 | C29 | H16 | 120.3° | 120.0° |
| C20 | C14 | C10 | 120.3° | 120.1° |
| C14 | C20 | H6 | 119.7° | 120.1° |
| C14 | C10 | C7 | 122.2° | 119.9° |
| C14 | C10 | C12 | 119.0° | 120.0° |
| C7 | C10 | C12 | 118.8° | 120.0° |
| C10 | C7 | C1 | 121.7° | 119.9° |
| C10 | C7 | H2 | 119.1° | 120.1° |
| C10 | C12 | C11 | 120.7° | 120.2° |
| C10 | C12 | H9 | 119.7° | 119.8° |
| C7 | C1 | C9 | 118.5° | 120.1° |
| C7 | C1 | C6 | 118.1° | 119.8° |
| C1 | C7 | H2 | 119.2° | 120.0° |
| C12 | C11 | C6 | 120.1° | 120.1° |
| C12 | C11 | O24 | 121.4° | 119.9° |
| C11 | C12 | H9 | 119.6° | 119.9° |
| O18 | C9 | C1 | 120.8° | 120.0° |
| O18 | C9 | N19 | 119.5° | 120.0° |
| C9 | C1 | C6 | 123.4° | 120.1° |
| C1 | C9 | N19 | 119.3° | 120.0° |
| C1 | C6 | C11 | 120.7° | 119.9° |
| C1 | C6 | O23 | 122.0° | 120.1° |
| C8 | C15 | C25 | 116.1° | 109.5° |
| C15 | C8 | N5 | 128.7° | 125.9° |
| C15 | C8 | N4 | 128.2° | 125.8° |
| C8 | C15 | H3 | 107.8° | 109.5° |
| C8 | C15 | H4 | 107.8° | 109.5° |
| C15 | C25 | N19 | 113.7° | 109.5° |
| C25 | C15 | H3 | 107.8° | 109.5° |
| C25 | C15 | H4 | 107.8° | 109.4° |
| C15 | C25 | H13 | 108.4° | 109.5° |
| C15 | C25 | H14 | 108.4° | 109.4° |
| C8 | N5 | N3 | 114.7° | 106.6° |
| N5 | C8 | N4 | 103.1° | 108.3° |
| C8 | N5 | H1 | 122.6° | 126.7° |
| N5 | N3 | C2 | 105.5° | 106.7° |
| N3 | N5 | H1 | 122.7° | 126.7° |
| C9 | N19 | C25 | 127.4° | 120.0° |
| C9 | N19 | H10 | 116.3° | 120.0° |
| C6 | C11 | O24 | 118.5° | 119.9° |
| C11 | C6 | O23 | 117.3° | 120.0° |
| C11 | O24 | H12 | 109.5° | 114.0° |
| C6 | O23 | H11 | 109.5° | 114.0° |
| C8 | N4 | C2 | 108.8° | 109.8° |
| C25 | N19 | H10 | 116.3° | 120.0° |
| N19 | C25 | H13 | 108.4° | 109.5° |
| N19 | C25 | H14 | 108.4° | 109.5° |
| N3 | C2 | N4 | 107.9° | 108.7° |
| N3 | C2 | C13 | 126.3° | 125.7° |
| N4 | C2 | C13 | 125.8° | 125.6° |
| C2 | C13 | C31 | 123.8° | 120.9° |
| C2 | C13 | C17 | 119.2° | 120.9° |
| C31 | C13 | C17 | 117.0° | 118.2° |
| C13 | C31 | C27 | 120.1° | 119.0° |
| C13 | C31 | H17 | 120.0° | 120.4° |
| C13 | C17 | C22 | 119.6° | 119.0° |
| C13 | C17 | H5 | 120.2° | 120.5° |
| C31 | C27 | N16 | 120.7° | 120.8° |
| C31 | C27 | H15 | 119.7° | 119.6° |
| C27 | C31 | H17 | 119.9° | 120.5° |
| C17 | C22 | N16 | 121.7° | 120.9° |
| C17 | C22 | C32 | 116.0° | 119.5° |
| C22 | C17 | H5 | 120.2° | 120.5° |
| C27 | N16 | C22 | 120.8° | 122.0° |
| N16 | C27 | H15 | 119.7° | 119.6° |
| N16 | C22 | C32 | 122.2° | 119.6° |
| C22 | C32 | H18 | 109.5° | 109.5° |
| C22 | C32 | H19 | 109.5° | 109.5° |
| C22 | C32 | H20 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H13 | C25 | H14 | 109.4° | 109.5° |
| H18 | C32 | H19 | 109.4° | 109.4° |
| H18 | C32 | H20 | 109.4° | 109.5° |
| H19 | C32 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F30 | C26 | C28 | C29 | 178.6° | 179.9° |
| F30 | C26 | C28 | C21 | 179.1° | 179.7° |
| F30 | C26 | C29 | C20 | 179.1° | 180.0° |
| F30 | C26 | C28 | H8 | 0.9° | 0.1° |
| F30 | C26 | C29 | H16 | 0.9° | 0.2° |
| C26 | C28 | C21 | H8 | 180.0° | 179.7° |
| C26 | C28 | C21 | C14 | 1.2° | 0.4° |
| C28 | C26 | C29 | C20 | 2.2° | 0.1° |
| C26 | C28 | C21 | H7 | 178.8° | 179.7° |
| C28 | C26 | C29 | H16 | 177.8° | 179.9° |
| C21 | C28 | C26 | C29 | 0.5° | 0.4° |
| C28 | C21 | C14 | H7 | 180.0° | 180.0° |
| C28 | C21 | C14 | C20 | 1.1° | 0.0° |
| C28 | C21 | C14 | C10 | 178.3° | 180.0° |
| C26 | C29 | C20 | H16 | 180.0° | 179.9° |
| C26 | C29 | C20 | C14 | 2.3° | 0.3° |
| C26 | C29 | C20 | H6 | 177.7° | 180.0° |
| C29 | C26 | C28 | H8 | 179.5° | 180.0° |
| C21 | C14 | C20 | C29 | 0.6° | 0.3° |
| C21 | C14 | C20 | C10 | 179.4° | 180.0° |
| C21 | C14 | C10 | C7 | 31.9° | 180.0° |
| C21 | C14 | C10 | C12 | 146.5° | 0.3° |
| C21 | C14 | C20 | H6 | 179.4° | 180.0° |
| C14 | C21 | C28 | H8 | 178.8° | 180.0° |
| C29 | C20 | C14 | H6 | 180.0° | 179.7° |
| C29 | C20 | C14 | C10 | 180.0° | 179.7° |
| C20 | C14 | C10 | C7 | 148.8° | 0.0° |
| C20 | C14 | C10 | C12 | 32.8° | 179.7° |
| C20 | C14 | C21 | H7 | 178.9° | 180.0° |
| C14 | C20 | C29 | H16 | 177.8° | 179.6° |
| C14 | C10 | C7 | C12 | 178.4° | 179.7° |
| C14 | C10 | C7 | C1 | 179.7° | 180.0° |
| C14 | C10 | C12 | C11 | 179.5° | 180.0° |
| C14 | C10 | C7 | H2 | 0.3° | 0.0° |
| C10 | C14 | C20 | H6 | 0.0° | 0.0° |
| C10 | C14 | C21 | H7 | 1.7° | 0.0° |
| C14 | C10 | C12 | H9 | 0.5° | 0.4° |
| C10 | C7 | C1 | H2 | 180.0° | 180.0° |
| C7 | C10 | C12 | C11 | 1.0° | 0.3° |
| C10 | C7 | C1 | C9 | 178.7° | 180.0° |
| C10 | C7 | C1 | C6 | 1.2° | 0.0° |
| C7 | C10 | C12 | H9 | 179.0° | 180.0° |
| C12 | C10 | C7 | C1 | 1.9° | 0.3° |
| C10 | C12 | C11 | H9 | 180.0° | 179.6° |
| C10 | C12 | C11 | C6 | 0.6° | 0.1° |
| C10 | C12 | C11 | O24 | 179.9° | 180.0° |
| C12 | C10 | C7 | H2 | 178.1° | 179.7° |
| C7 | C1 | C9 | O18 | 7.0° | 180.0° |
| C7 | C1 | C9 | C6 | 177.4° | 180.0° |
| C7 | C1 | C9 | N19 | 165.7° | 0.1° |
| C7 | C1 | C6 | C11 | 0.4° | 0.3° |
| C7 | C1 | C6 | O23 | 177.9° | 180.0° |
| C12 | C11 | C6 | C1 | 1.3° | 0.2° |
| C12 | C11 | C6 | O24 | 179.5° | 180.0° |
| C12 | C11 | C6 | O23 | 177.1° | 180.0° |
| C12 | C11 | O24 | H12 | 180.0° | 90.0° |
| O18 | C9 | C1 | N19 | 172.7° | 179.9° |
| O18 | C9 | C1 | C6 | 175.6° | 0.0° |
| O18 | C9 | N19 | C25 | 6.1° | 0.1° |
| O18 | C9 | N19 | H10 | 173.9° | 180.0° |
| C9 | C1 | C6 | C11 | 176.9° | 179.7° |
| C9 | C1 | C6 | O23 | 4.7° | 0.0° |
| C1 | C9 | N19 | C25 | 178.9° | 180.0° |
| C9 | C1 | C7 | H2 | 1.3° | 0.0° |
| C1 | C9 | N19 | H10 | 1.1° | 0.1° |
| C6 | C1 | C9 | N19 | 11.6° | 180.0° |
| C1 | C6 | C11 | O23 | 178.4° | 179.8° |
| C1 | C6 | C11 | O24 | 179.2° | 179.7° |
| C6 | C1 | C7 | H2 | 178.8° | 179.9° |
| C1 | C6 | O23 | H11 | 180.0° | 89.9° |
| C8 | C15 | C25 | H3 | 121.0° | 120.1° |
| C8 | C15 | C25 | H4 | 121.0° | 120.0° |
| C15 | C8 | N5 | N4 | 177.7° | 180.0° |
| C15 | C8 | N5 | N3 | 179.8° | 180.0° |
| C8 | C15 | C25 | N19 | 161.3° | 180.0° |
| C15 | C8 | N4 | C2 | 179.8° | 180.0° |
| C8 | C15 | H3 | H4 | 117.0° | 120.0° |
| C8 | C15 | C25 | H13 | 78.1° | 59.9° |
| C8 | C15 | C25 | H14 | 40.7° | 60.0° |
| C15 | C8 | N5 | H1 | 0.2° | 0.0° |
| C25 | C15 | C8 | N5 | 174.9° | 125.0° |
| C15 | C25 | N19 | C9 | 123.5° | 180.0° |
| C25 | C15 | C8 | N4 | 8.0° | 55.0° |
| C15 | C25 | N19 | H13 | 120.6° | 120.1° |
| C15 | C25 | N19 | H14 | 120.6° | 119.9° |
| C25 | C15 | H3 | H4 | 117.0° | 119.9° |
| C15 | C25 | N19 | H10 | 56.5° | 0.1° |
| C15 | C25 | H13 | H14 | 118.1° | 119.9° |
| C8 | N5 | N3 | H1 | 180.0° | 180.0° |
| C8 | N5 | N3 | C2 | 0.8° | 0.0° |
| N5 | C8 | N4 | C2 | 2.5° | 0.0° |
| N5 | C8 | C15 | H3 | 54.0° | 115.0° |
| N5 | C8 | C15 | H4 | 64.1° | 5.1° |
| N3 | N5 | C8 | N4 | 2.1° | 0.0° |
| N5 | N3 | C2 | N4 | 0.8° | 0.0° |
| N5 | N3 | C2 | C13 | 179.0° | 179.9° |
| C9 | N19 | C25 | H10 | 180.0° | 179.9° |
| C9 | N19 | C25 | H13 | 2.9° | 59.9° |
| C9 | N19 | C25 | H14 | 115.9° | 60.1° |
| C6 | C11 | C12 | H9 | 179.4° | 179.7° |
| C11 | C6 | O23 | H11 | 1.6° | 90.3° |
| C6 | C11 | O24 | H12 | 0.5° | 90.0° |
| O24 | C11 | C6 | O23 | 2.4° | 0.0° |
| O24 | C11 | C12 | H9 | 0.1° | 0.4° |
| C8 | N4 | C2 | N3 | 2.2° | 0.0° |
| C8 | N4 | C2 | C13 | 179.6° | 179.9° |
| N4 | C8 | C15 | H3 | 128.9° | 65.0° |
| N4 | C8 | C15 | H4 | 113.0° | 174.9° |
| N4 | C8 | N5 | H1 | 177.9° | 180.0° |
| N19 | C25 | C15 | H3 | 40.3° | 59.9° |
| N19 | C25 | C15 | H4 | 77.7° | 60.0° |
| N19 | C25 | H13 | H14 | 118.1° | 120.0° |
| N3 | C2 | N4 | C13 | 178.2° | 179.9° |
| N3 | C2 | C13 | C31 | 147.8° | 180.0° |
| N3 | C2 | C13 | C17 | 31.4° | 0.4° |
| C2 | N3 | N5 | H1 | 179.2° | 180.0° |
| N4 | C2 | C13 | C31 | 30.1° | 0.0° |
| N4 | C2 | C13 | C17 | 150.7° | 179.7° |
| C2 | C13 | C31 | C17 | 179.2° | 179.6° |
| C2 | C13 | C31 | C27 | 179.0° | 179.7° |
| C2 | C13 | C17 | C22 | 179.6° | 179.7° |
| C2 | C13 | C17 | H5 | 0.3° | 0.4° |
| C2 | C13 | C31 | H17 | 1.0° | 0.3° |
| C13 | C31 | C27 | H17 | 180.0° | 180.0° |
| C31 | C13 | C17 | C22 | 0.4° | 0.1° |
| C13 | C31 | C27 | N16 | 0.7° | 0.0° |
| C31 | C13 | C17 | H5 | 179.6° | 180.0° |
| C13 | C31 | C27 | H15 | 179.3° | 179.9° |
| C17 | C13 | C31 | C27 | 0.2° | 0.0° |
| C13 | C17 | C22 | H5 | 180.0° | 179.9° |
| C13 | C17 | C22 | N16 | 0.4° | 0.1° |
| C13 | C17 | C22 | C32 | 178.4° | 180.0° |
| C17 | C13 | C31 | H17 | 179.8° | 180.0° |
| C31 | C27 | N16 | H15 | 180.0° | 179.9° |
| C31 | C27 | N16 | C22 | 0.6° | 0.0° |
| C17 | C22 | N16 | C27 | 0.1° | 0.1° |
| C17 | C22 | N16 | C32 | 177.8° | 179.9° |
| C17 | C22 | C32 | H18 | 177.9° | 90.1° |
| C17 | C22 | C32 | H19 | 57.9° | 150.0° |
| C17 | C22 | C32 | H20 | 62.1° | 29.9° |
| C27 | N16 | C22 | C32 | 177.7° | 180.0° |
| N16 | C27 | C31 | H17 | 179.3° | 180.0° |
| N16 | C22 | C17 | H5 | 179.5° | 180.0° |
| C22 | N16 | C27 | H15 | 179.3° | 180.0° |
| N16 | C22 | C32 | H18 | 0.0° | 90.0° |
| N16 | C22 | C32 | H19 | 120.0° | 29.9° |
| N16 | C22 | C32 | H20 | 120.0° | 150.0° |
| C32 | C22 | C17 | H5 | 1.6° | 0.1° |
| C22 | C32 | H18 | H19 | 120.0° | 120.0° |
| C22 | C32 | H18 | H20 | 120.0° | 120.0° |
| C22 | C32 | H19 | H20 | 120.0° | 120.0° |
| H3 | C15 | C25 | H13 | 161.0° | 180.0° |
| H3 | C15 | C25 | H14 | 80.3° | 60.0° |
| H4 | C15 | C25 | H13 | 42.9° | 60.0° |
| H4 | C15 | C25 | H14 | 161.6° | 180.0° |
| H6 | C20 | C29 | H16 | 2.3° | 0.1° |
| H7 | C21 | C28 | H8 | 1.1° | 0.0° |
| H10 | N19 | C25 | H13 | 177.2° | 119.9° |
| H10 | N19 | C25 | H14 | 64.1° | 120.0° |
| H15 | C27 | C31 | H17 | 0.7° | 0.1° |
| H18 | C32 | H19 | H20 | 120.0° | 120.0° |
