8B3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F46 | C33 | sing | 1.40Å | 1.32Å | |
| N9 | C8 | trip | 1.14Å | 1.17Å | |
| F48 | C33 | sing | 1.40Å | 1.30Å | |
| C33 | F47 | sing | 1.40Å | 1.33Å | |
| C33 | C17 | sing | 1.51Å | 1.51Å | |
| C8 | C3 | sing | 1.43Å | 1.25Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| N7 | C2 | sing | 1.37Å | 1.33Å | |
| C3 | C2 | doub | 1.35Å | 1.35Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C13 | C34 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | C4 | sing | 1.53Å | 1.54Å | |
| C2 | O1 | sing | 1.35Å | 1.44Å | |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C15 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C15 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C6 | sing | 1.36Å | 1.36Å | |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C32 | sing | 1.48Å | 1.49Å | |
| C5 | C6 | sing | 1.41Å | 1.46Å | Aromatic |
| C5 | C10 | doub | 1.34Å | 1.49Å | Aromatic |
| C43 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
| C43 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N11 | doub | 1.30Å | 1.33Å | Aromatic |
| C32 | C39 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.51Å | 1.51Å | |
| C10 | N51 | sing | 1.35Å | 1.34Å | Aromatic |
| C42 | C41 | doub | 1.38Å | 1.39Å | Aromatic |
| N11 | N51 | sing | 1.40Å | 1.40Å | Aromatic |
| C39 | F50 | sing | 1.35Å | 1.35Å | |
| C39 | C40 | doub | 1.38Å | 1.39Å | Aromatic |
| C41 | C40 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C40 | H12 | sing | 1.08Å | 1.08Å | |
| C41 | H13 | sing | 1.08Å | 1.08Å | |
| C42 | H14 | sing | 1.08Å | 1.08Å | |
| C43 | H15 | sing | 1.08Å | 1.08Å | |
| C34 | H16 | sing | 1.09Å | 1.10Å | |
| C34 | H17 | sing | 1.09Å | 1.10Å | |
| C34 | H18 | sing | 1.09Å | 1.10Å | |
| N7 | H19 | sing | 0.97Å | 1.00Å | |
| N7 | H20 | sing | 0.97Å | 1.00Å | |
| N51 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F46 | C33 | F48 | 105.7° | 109.5° |
| F46 | C33 | F47 | 113.2° | 109.5° |
| F46 | C33 | C17 | 112.8° | 109.5° |
| N9 | C8 | C3 | 179.6° | 180.0° |
| F48 | C33 | F47 | 105.7° | 109.5° |
| F48 | C33 | C17 | 109.5° | 109.4° |
| F47 | C33 | C17 | 109.7° | 109.5° |
| C33 | C17 | C16 | 122.0° | 120.0° |
| C33 | C17 | C18 | 118.9° | 120.0° |
| C8 | C3 | C2 | 122.0° | 118.4° |
| C8 | C3 | C4 | 114.4° | 118.5° |
| C16 | C17 | C18 | 119.1° | 120.0° |
| C17 | C16 | C15 | 122.3° | 120.3° |
| C17 | C16 | H9 | 118.8° | 119.9° |
| C17 | C18 | C19 | 120.5° | 119.9° |
| C17 | C18 | H10 | 119.8° | 120.0° |
| C16 | C15 | C4 | 120.5° | 119.9° |
| C16 | C15 | C20 | 116.9° | 120.1° |
| C15 | C16 | H9 | 118.8° | 119.8° |
| N7 | C2 | C3 | 122.6° | 117.7° |
| N7 | C2 | O1 | 115.5° | 117.7° |
| C2 | N7 | H19 | 109.5° | 120.0° |
| C2 | N7 | H20 | 109.5° | 120.0° |
| C2 | C3 | C4 | 123.6° | 123.0° |
| C3 | C2 | O1 | 121.8° | 124.6° |
| C3 | C4 | C13 | 105.6° | 109.7° |
| C3 | C4 | C15 | 109.0° | 109.7° |
| C3 | C4 | C5 | 110.7° | 108.2° |
| C34 | C13 | C14 | 109.4° | 109.5° |
| C34 | C13 | C4 | 113.5° | 109.5° |
| C34 | C13 | H5 | 106.3° | 109.5° |
| C13 | C34 | H16 | 109.5° | 109.5° |
| C13 | C34 | H17 | 109.5° | 109.4° |
| C13 | C34 | H18 | 109.5° | 109.5° |
| C14 | C13 | C4 | 114.2° | 109.5° |
| C14 | C13 | H5 | 106.4° | 109.5° |
| C13 | C14 | H6 | 109.5° | 109.5° |
| C13 | C14 | H7 | 109.4° | 109.5° |
| C13 | C14 | H8 | 109.5° | 109.5° |
| C13 | C4 | C15 | 113.0° | 109.7° |
| C13 | C4 | C5 | 108.4° | 109.8° |
| C4 | C13 | H5 | 106.4° | 109.5° |
| C2 | O1 | C6 | 120.7° | 117.4° |
| C18 | C19 | C20 | 120.4° | 119.8° |
| C18 | C19 | C32 | 117.5° | 120.1° |
| C19 | C18 | H10 | 119.8° | 120.1° |
| C15 | C4 | C5 | 110.0° | 109.7° |
| C4 | C15 | C20 | 122.5° | 120.0° |
| C4 | C5 | C6 | 123.5° | 122.2° |
| C4 | C5 | C10 | 135.5° | 129.6° |
| C15 | C20 | C19 | 120.7° | 119.9° |
| C15 | C20 | H11 | 119.7° | 120.0° |
| O1 | C6 | C5 | 119.5° | 122.1° |
| O1 | C6 | N11 | 126.0° | 129.9° |
| C20 | C19 | C32 | 122.1° | 120.1° |
| C19 | C20 | H11 | 119.6° | 120.1° |
| C19 | C32 | C43 | 119.5° | 120.2° |
| C19 | C32 | C39 | 120.4° | 120.1° |
| C6 | C5 | C10 | 101.0° | 108.1° |
| C5 | C6 | N11 | 114.5° | 108.0° |
| C5 | C10 | C12 | 130.2° | 126.2° |
| C5 | C10 | N51 | 106.3° | 107.6° |
| C32 | C43 | C42 | 119.3° | 119.9° |
| C43 | C32 | C39 | 120.1° | 119.7° |
| C32 | C43 | H15 | 120.3° | 120.0° |
| C43 | C42 | C41 | 120.7° | 120.2° |
| C43 | C42 | H14 | 119.7° | 119.9° |
| C42 | C43 | H15 | 120.4° | 120.1° |
| C6 | N11 | N51 | 103.6° | 108.1° |
| C32 | C39 | F50 | 119.7° | 120.1° |
| C32 | C39 | C40 | 120.3° | 119.9° |
| C12 | C10 | N51 | 123.5° | 126.2° |
| C10 | C12 | H2 | 109.5° | 109.5° |
| C10 | C12 | H3 | 109.5° | 109.5° |
| C10 | C12 | H4 | 109.5° | 109.4° |
| C10 | N51 | N11 | 114.5° | 108.1° |
| C10 | N51 | H22 | 122.7° | 126.0° |
| C42 | C41 | C40 | 119.6° | 120.3° |
| C42 | C41 | H13 | 120.2° | 119.9° |
| C41 | C42 | H14 | 119.7° | 119.9° |
| N11 | N51 | H22 | 122.7° | 125.9° |
| F50 | C39 | C40 | 120.0° | 120.1° |
| C39 | C40 | C41 | 120.0° | 120.1° |
| C39 | C40 | H12 | 120.0° | 120.0° |
| C41 | C40 | H12 | 120.0° | 120.0° |
| C40 | C41 | H13 | 120.2° | 119.8° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H2 | C12 | H4 | 109.5° | 109.4° |
| H3 | C12 | H4 | 109.4° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.4° |
| H6 | C14 | H8 | 109.5° | 109.4° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H16 | C34 | H17 | 109.4° | 109.5° |
| H16 | C34 | H18 | 109.5° | 109.5° |
| H17 | C34 | H18 | 109.4° | 109.5° |
| H19 | N7 | H20 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F46 | C33 | F48 | F47 | 120.2° | 120.0° |
| F46 | C33 | F48 | C17 | 121.7° | 120.0° |
| F46 | C33 | F47 | C17 | 126.9° | 120.0° |
| F46 | C33 | C17 | C16 | 7.9° | 150.0° |
| F46 | C33 | C17 | C18 | 171.3° | 30.0° |
| N9 | C8 | C3 | C2 | 174.4° | 121.5° |
| N9 | C8 | C3 | C4 | 8.1° | 58.6° |
| F48 | C33 | F47 | C17 | 118.0° | 119.9° |
| F48 | C33 | C17 | C16 | 109.5° | 30.0° |
| F48 | C33 | C17 | C18 | 71.3° | 150.0° |
| F47 | C33 | C17 | C16 | 135.0° | 90.0° |
| F47 | C33 | C17 | C18 | 44.2° | 90.0° |
| C33 | C17 | C16 | C18 | 179.2° | 180.0° |
| C33 | C17 | C16 | C15 | 179.8° | 180.0° |
| C33 | C17 | C18 | C19 | 179.2° | 180.0° |
| C33 | C17 | C16 | H9 | 0.2° | 0.0° |
| C33 | C17 | C18 | H10 | 0.8° | 0.0° |
| C8 | C3 | C2 | N7 | 1.8° | 0.1° |
| C8 | C3 | C2 | C4 | 177.2° | 180.0° |
| C8 | C3 | C4 | C13 | 64.4° | 72.5° |
| C8 | C3 | C2 | O1 | 179.1° | 179.8° |
| C8 | C3 | C4 | C15 | 57.3° | 48.2° |
| C8 | C3 | C4 | C5 | 178.5° | 167.8° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C15 | C4 | 179.2° | 180.0° |
| C17 | C16 | C15 | C20 | 0.5° | 0.2° |
| C16 | C17 | C18 | H10 | 179.9° | 180.0° |
| C18 | C17 | C16 | C15 | 0.6° | 0.0° |
| C17 | C18 | C19 | H10 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.8° | 0.3° |
| C17 | C18 | C19 | C32 | 179.9° | 180.0° |
| C18 | C17 | C16 | H9 | 179.4° | 180.0° |
| C16 | C15 | C4 | C3 | 82.0° | 126.3° |
| C16 | C15 | C4 | C13 | 35.0° | 5.7° |
| C16 | C15 | C4 | C20 | 179.7° | 179.8° |
| C16 | C15 | C4 | C5 | 156.4° | 115.0° |
| C16 | C15 | C20 | C19 | 0.3° | 0.5° |
| C16 | C15 | C20 | H11 | 179.7° | 179.8° |
| N7 | C2 | C3 | O1 | 179.1° | 179.7° |
| N7 | C2 | C3 | C4 | 179.0° | 179.9° |
| N7 | C2 | O1 | C6 | 177.1° | 166.3° |
| C2 | N7 | H19 | H20 | 120.0° | 180.0° |
| C2 | C3 | C4 | C13 | 113.0° | 107.5° |
| C2 | C3 | C4 | C15 | 125.3° | 131.9° |
| C2 | C3 | C4 | C5 | 4.2° | 12.2° |
| C3 | C2 | O1 | C6 | 2.1° | 13.4° |
| C3 | C2 | N7 | H19 | 179.1° | 179.7° |
| C3 | C2 | N7 | H20 | 60.8° | 0.3° |
| C3 | C4 | C13 | C34 | 61.7° | 64.2° |
| C3 | C4 | C13 | C14 | 171.9° | 55.8° |
| C3 | C4 | C13 | C15 | 119.1° | 120.6° |
| C3 | C4 | C13 | C5 | 118.7° | 118.7° |
| C4 | C3 | C2 | O1 | 1.9° | 0.3° |
| C3 | C4 | C15 | C5 | 121.6° | 118.7° |
| C3 | C4 | C15 | C20 | 97.7° | 53.9° |
| C3 | C4 | C5 | C6 | 3.0° | 11.9° |
| C3 | C4 | C5 | C10 | 177.4° | 168.0° |
| C3 | C4 | C13 | H5 | 54.8° | 175.8° |
| C34 | C13 | C14 | C4 | 128.4° | 120.0° |
| C34 | C13 | C14 | H5 | 114.5° | 120.0° |
| C34 | C13 | C4 | H5 | 116.6° | 120.0° |
| C34 | C13 | C4 | C15 | 179.2° | 175.1° |
| C34 | C13 | C4 | C5 | 57.0° | 54.5° |
| C34 | C13 | C14 | H6 | 180.0° | 52.2° |
| C34 | C13 | C14 | H7 | 60.0° | 67.7° |
| C34 | C13 | C14 | H8 | 60.0° | 172.3° |
| C13 | C34 | H16 | H17 | 120.0° | 120.0° |
| C13 | C34 | H16 | H18 | 120.0° | 120.0° |
| C13 | C34 | H17 | H18 | 120.0° | 120.0° |
| C14 | C13 | C4 | H5 | 117.1° | 120.0° |
| C14 | C13 | C4 | C15 | 52.8° | 64.8° |
| C14 | C13 | C4 | C5 | 69.4° | 174.5° |
| C13 | C14 | H6 | H7 | 120.0° | 120.0° |
| C13 | C14 | H6 | H8 | 120.0° | 120.1° |
| C13 | C14 | H7 | H8 | 120.0° | 120.1° |
| C14 | C13 | C34 | H16 | 180.0° | 55.8° |
| C14 | C13 | C34 | H17 | 60.0° | 175.8° |
| C14 | C13 | C34 | H18 | 60.0° | 64.3° |
| C13 | C4 | C15 | C5 | 121.3° | 120.7° |
| C13 | C4 | C15 | C20 | 145.2° | 174.6° |
| C13 | C4 | C5 | C6 | 112.4° | 107.8° |
| C13 | C4 | C5 | C10 | 67.2° | 72.3° |
| C4 | C13 | C14 | H6 | 51.5° | 67.8° |
| C4 | C13 | C14 | H7 | 171.5° | 172.3° |
| C4 | C13 | C14 | H8 | 68.5° | 52.3° |
| C4 | C13 | C34 | H16 | 51.1° | 64.2° |
| C4 | C13 | C34 | H17 | 68.8° | 55.8° |
| C4 | C13 | C34 | H18 | 171.2° | 175.8° |
| C2 | O1 | C6 | C5 | 3.2° | 13.2° |
| C2 | O1 | C6 | N11 | 176.6° | 166.8° |
| O1 | C2 | N7 | H19 | 0.0° | 0.0° |
| O1 | C2 | N7 | H20 | 120.0° | 180.0° |
| C18 | C19 | C20 | C15 | 0.9° | 0.5° |
| C18 | C19 | C20 | C32 | 179.0° | 179.7° |
| C18 | C19 | C32 | C43 | 46.6° | 50.0° |
| C18 | C19 | C32 | C39 | 132.6° | 129.5° |
| C18 | C19 | C20 | H11 | 179.1° | 179.7° |
| C4 | C15 | C20 | C19 | 180.0° | 179.7° |
| C15 | C4 | C5 | C6 | 123.6° | 131.6° |
| C15 | C4 | C5 | C10 | 56.8° | 48.4° |
| C15 | C4 | C13 | H5 | 64.3° | 55.2° |
| C4 | C15 | C16 | H9 | 0.7° | 0.0° |
| C4 | C15 | C20 | H11 | 0.0° | 0.0° |
| C5 | C4 | C15 | C20 | 23.9° | 64.8° |
| C4 | C5 | C6 | O1 | 0.4° | 0.1° |
| C4 | C5 | C6 | C10 | 179.7° | 179.9° |
| C4 | C5 | C6 | N11 | 179.4° | 179.9° |
| C4 | C5 | C10 | C12 | 2.2° | 0.0° |
| C4 | C5 | C10 | N51 | 179.8° | 180.0° |
| C5 | C4 | C13 | H5 | 173.5° | 65.5° |
| C15 | C20 | C19 | H11 | 180.0° | 179.7° |
| C15 | C20 | C19 | C32 | 179.9° | 179.7° |
| C20 | C15 | C16 | H9 | 179.5° | 179.7° |
| O1 | C6 | C5 | N11 | 179.8° | 180.0° |
| O1 | C6 | C5 | C10 | 179.3° | 179.9° |
| O1 | C6 | N11 | N51 | 178.9° | 179.9° |
| C20 | C19 | C32 | C43 | 132.4° | 130.3° |
| C20 | C19 | C32 | C39 | 48.4° | 50.2° |
| C20 | C19 | C18 | H10 | 179.2° | 179.8° |
| C19 | C32 | C43 | C39 | 179.2° | 179.5° |
| C19 | C32 | C43 | C42 | 178.8° | 179.9° |
| C19 | C32 | C39 | F50 | 1.3° | 0.2° |
| C19 | C32 | C39 | C40 | 180.0° | 180.0° |
| C32 | C19 | C18 | H10 | 0.1° | 0.0° |
| C32 | C19 | C20 | H11 | 0.1° | 0.0° |
| C19 | C32 | C43 | H15 | 1.2° | 0.5° |
| C6 | C5 | C10 | C12 | 178.2° | 179.9° |
| C6 | C5 | C10 | N51 | 0.1° | 0.1° |
| C5 | C6 | N11 | N51 | 1.3° | 0.1° |
| C10 | C5 | C6 | N11 | 0.9° | 0.1° |
| C5 | C10 | C12 | N51 | 177.7° | 180.0° |
| C5 | C10 | N51 | N11 | 0.7° | 0.0° |
| C5 | C10 | C12 | H2 | 91.3° | 94.1° |
| C5 | C10 | C12 | H3 | 148.7° | 145.8° |
| C5 | C10 | C12 | H4 | 28.7° | 25.8° |
| C5 | C10 | N51 | H22 | 179.3° | 179.9° |
| C32 | C43 | C42 | H15 | 180.0° | 179.4° |
| C32 | C43 | C42 | C41 | 1.3° | 0.3° |
| C43 | C32 | C39 | F50 | 179.6° | 179.7° |
| C43 | C32 | C39 | C40 | 0.8° | 0.5° |
| C32 | C43 | C42 | H14 | 178.7° | 179.7° |
| C42 | C43 | C32 | C39 | 0.4° | 0.5° |
| C43 | C42 | C41 | H14 | 180.0° | 180.0° |
| C43 | C42 | C41 | C40 | 1.0° | 0.0° |
| C43 | C42 | C41 | H13 | 179.0° | 179.9° |
| C6 | N11 | N51 | C10 | 1.2° | 0.1° |
| C6 | N11 | N51 | H22 | 178.7° | 180.0° |
| C32 | C39 | F50 | C40 | 178.7° | 179.8° |
| C32 | C39 | C40 | C41 | 1.1° | 0.2° |
| C32 | C39 | C40 | H12 | 178.9° | 179.8° |
| C39 | C32 | C43 | H15 | 179.6° | 180.0° |
| C12 | C10 | N51 | N11 | 177.5° | 180.0° |
| C10 | C12 | H2 | H3 | 120.0° | 120.1° |
| C10 | C12 | H2 | H4 | 120.0° | 119.9° |
| C10 | C12 | H3 | H4 | 120.0° | 120.0° |
| C12 | C10 | N51 | H22 | 2.5° | 0.1° |
| C10 | N51 | N11 | H22 | 180.0° | 179.9° |
| N51 | C10 | C12 | H2 | 91.0° | 85.9° |
| N51 | C10 | C12 | H3 | 29.0° | 34.2° |
| N51 | C10 | C12 | H4 | 149.0° | 154.2° |
| C42 | C41 | C40 | C39 | 0.1° | 0.1° |
| C42 | C41 | C40 | H13 | 180.0° | 179.9° |
| C42 | C41 | C40 | H12 | 179.9° | 180.0° |
| C41 | C42 | C43 | H15 | 178.7° | 179.7° |
| F50 | C39 | C40 | C41 | 179.8° | 180.0° |
| F50 | C39 | C40 | H12 | 0.2° | 0.0° |
| C39 | C40 | C41 | H12 | 180.0° | 180.0° |
| C39 | C40 | C41 | H13 | 179.8° | 180.0° |
| C40 | C41 | C42 | H14 | 178.9° | 180.0° |
| H2 | C12 | H3 | H4 | 120.0° | 119.9° |
| H5 | C13 | C14 | H6 | 65.5° | 172.3° |
| H5 | C13 | C14 | H7 | 54.5° | 52.3° |
| H5 | C13 | C14 | H8 | 174.5° | 67.7° |
| H5 | C13 | C34 | H16 | 65.5° | 175.8° |
| H5 | C13 | C34 | H17 | 174.5° | 64.2° |
| H5 | C13 | C34 | H18 | 54.6° | 55.8° |
| H6 | C14 | H7 | H8 | 120.0° | 119.9° |
| H12 | C40 | C41 | H13 | 0.2° | 0.0° |
| H13 | C41 | C42 | H14 | 1.0° | 0.0° |
| H14 | C42 | C43 | H15 | 1.3° | 0.3° |
| H16 | C34 | H17 | H18 | 120.0° | 120.0° |
