8B0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C42 | C41 | doub | 1.38Å | 1.40Å | Aromatic |
| C42 | C43 | sing | 1.38Å | 1.39Å | Aromatic |
| C41 | C40 | sing | 1.38Å | 1.38Å | Aromatic |
| C43 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
| N51 | N11 | sing | 1.40Å | 1.41Å | Aromatic |
| N51 | C10 | sing | 1.35Å | 1.36Å | Aromatic |
| C40 | C39 | doub | 1.40Å | 1.39Å | Aromatic |
| N11 | C6 | doub | 1.30Å | 1.35Å | Aromatic |
| C12 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C5 | doub | 1.34Å | 1.50Å | Aromatic |
| C32 | C39 | sing | 1.41Å | 1.40Å | Aromatic |
| C32 | C19 | sing | 1.48Å | 1.48Å | |
| C39 | C50 | sing | 1.43Å | 1.28Å | |
| C6 | C5 | sing | 1.41Å | 1.47Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.36Å | |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C50 | N53 | trip | 1.14Å | 1.15Å | |
| C19 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| O1 | C2 | sing | 1.35Å | 1.44Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C4 | sing | 1.51Å | 1.54Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C13 | sing | 1.53Å | 1.56Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | doub | 1.35Å | 1.36Å | |
| C2 | N7 | sing | 1.37Å | 1.33Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C34 | sing | 1.53Å | 1.54Å | |
| C3 | C8 | sing | 1.43Å | 1.27Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C33 | sing | 1.51Å | 1.52Å | |
| C8 | N9 | trip | 1.14Å | 1.17Å | |
| F48 | C33 | sing | 1.40Å | 1.32Å | |
| C33 | F47 | sing | 1.40Å | 1.33Å | |
| C33 | F46 | sing | 1.40Å | 1.33Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C40 | H9 | sing | 1.08Å | 1.08Å | |
| C41 | H10 | sing | 1.08Å | 1.08Å | |
| C42 | H11 | sing | 1.08Å | 1.08Å | |
| C43 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C34 | H15 | sing | 1.09Å | 1.10Å | |
| C34 | H16 | sing | 1.09Å | 1.10Å | |
| C34 | H17 | sing | 1.09Å | 1.10Å | |
| N7 | H18 | sing | 0.97Å | 1.00Å | |
| N7 | H19 | sing | 0.97Å | 1.00Å | |
| N51 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C41 | C42 | C43 | 120.8° | 120.5° |
| C42 | C41 | C40 | 119.7° | 120.4° |
| C42 | C41 | H10 | 120.1° | 119.8° |
| C41 | C42 | H11 | 119.6° | 119.7° |
| C42 | C43 | C32 | 119.7° | 120.0° |
| C43 | C42 | H11 | 119.6° | 119.8° |
| C42 | C43 | H12 | 120.1° | 120.0° |
| C41 | C40 | C39 | 119.5° | 120.0° |
| C41 | C40 | H9 | 120.3° | 120.1° |
| C40 | C41 | H10 | 120.2° | 119.8° |
| C43 | C32 | C39 | 119.2° | 119.6° |
| C43 | C32 | C19 | 117.3° | 120.2° |
| C32 | C43 | H12 | 120.1° | 120.0° |
| N11 | N51 | C10 | 115.8° | 108.1° |
| N51 | N11 | C6 | 102.1° | 108.1° |
| N11 | N51 | H20 | 122.1° | 125.9° |
| N51 | C10 | C12 | 124.3° | 126.2° |
| N51 | C10 | C5 | 105.8° | 107.6° |
| C10 | N51 | H20 | 122.1° | 126.0° |
| C40 | C39 | C32 | 121.0° | 119.6° |
| C40 | C39 | C50 | 114.4° | 120.2° |
| C39 | C40 | H9 | 120.3° | 120.0° |
| N11 | C6 | C5 | 115.6° | 108.0° |
| N11 | C6 | O1 | 125.5° | 130.0° |
| C12 | C10 | C5 | 129.9° | 126.2° |
| C10 | C12 | H1 | 109.5° | 109.4° |
| C10 | C12 | H2 | 109.4° | 109.4° |
| C10 | C12 | H3 | 109.5° | 109.4° |
| C10 | C5 | C6 | 100.6° | 108.1° |
| C10 | C5 | C4 | 135.1° | 129.7° |
| C39 | C32 | C19 | 123.4° | 120.2° |
| C32 | C39 | C50 | 124.6° | 120.2° |
| C32 | C19 | C20 | 118.1° | 120.1° |
| C32 | C19 | C18 | 121.1° | 120.1° |
| C39 | C50 | N53 | 179.9° | 180.0° |
| C5 | C6 | O1 | 118.9° | 122.0° |
| C6 | C5 | C4 | 124.3° | 122.2° |
| C6 | O1 | C2 | 120.7° | 117.4° |
| C5 | C4 | C15 | 109.5° | 109.7° |
| C5 | C4 | C13 | 109.2° | 109.7° |
| C5 | C4 | C3 | 110.4° | 108.2° |
| C20 | C19 | C18 | 120.8° | 119.7° |
| C19 | C20 | C15 | 121.5° | 119.8° |
| C19 | C20 | H14 | 119.3° | 120.0° |
| C19 | C18 | C17 | 119.4° | 119.9° |
| C19 | C18 | H13 | 120.3° | 120.1° |
| C20 | C15 | C4 | 123.3° | 119.9° |
| C20 | C15 | C16 | 115.6° | 120.2° |
| C15 | C20 | H14 | 119.3° | 120.1° |
| O1 | C2 | C3 | 122.6° | 124.5° |
| O1 | C2 | N7 | 113.2° | 117.7° |
| C18 | C17 | C16 | 119.2° | 120.2° |
| C18 | C17 | C33 | 122.5° | 119.9° |
| C17 | C18 | H13 | 120.3° | 120.1° |
| C4 | C15 | C16 | 121.1° | 119.9° |
| C15 | C4 | C13 | 111.8° | 109.7° |
| C15 | C4 | C3 | 109.8° | 109.7° |
| C15 | C16 | C17 | 123.5° | 120.2° |
| C15 | C16 | H8 | 118.2° | 119.9° |
| C13 | C4 | C3 | 106.1° | 109.8° |
| C4 | C13 | C14 | 114.8° | 109.5° |
| C4 | C13 | C34 | 114.7° | 109.5° |
| C4 | C13 | H4 | 105.0° | 109.5° |
| C4 | C3 | C2 | 123.1° | 123.1° |
| C4 | C3 | C8 | 115.2° | 118.5° |
| C3 | C2 | N7 | 124.2° | 117.7° |
| C2 | C3 | C8 | 121.6° | 118.5° |
| C2 | N7 | H18 | 109.5° | 120.0° |
| C2 | N7 | H19 | 109.5° | 120.1° |
| C14 | C13 | C34 | 110.6° | 109.5° |
| C14 | C13 | H4 | 105.3° | 109.4° |
| C13 | C14 | H5 | 109.5° | 109.5° |
| C13 | C14 | H6 | 109.5° | 109.5° |
| C13 | C14 | H7 | 109.5° | 109.5° |
| C34 | C13 | H4 | 105.2° | 109.5° |
| C13 | C34 | H15 | 109.5° | 109.4° |
| C13 | C34 | H16 | 109.5° | 109.4° |
| C13 | C34 | H17 | 109.5° | 109.4° |
| C3 | C8 | N9 | 179.3° | 180.0° |
| C16 | C17 | C33 | 118.3° | 119.9° |
| C17 | C16 | H8 | 118.2° | 119.9° |
| C17 | C33 | F48 | 113.2° | 109.5° |
| C17 | C33 | F47 | 110.6° | 109.5° |
| C17 | C33 | F46 | 106.9° | 109.5° |
| F48 | C33 | F47 | 109.5° | 109.5° |
| F48 | C33 | F46 | 106.5° | 109.5° |
| F47 | C33 | F46 | 109.9° | 109.5° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H1 | C12 | H3 | 109.4° | 109.5° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H5 | C14 | H7 | 109.5° | 109.4° |
| H6 | C14 | H7 | 109.5° | 109.4° |
| H15 | C34 | H16 | 109.5° | 109.5° |
| H15 | C34 | H17 | 109.5° | 109.5° |
| H16 | C34 | H17 | 109.5° | 109.5° |
| H18 | N7 | H19 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C41 | C42 | C43 | H11 | 180.0° | 179.9° |
| C42 | C41 | C40 | H10 | 180.0° | 180.0° |
| C41 | C42 | C43 | C32 | 0.0° | 0.3° |
| C42 | C41 | C40 | C39 | 0.2° | 0.0° |
| C42 | C41 | C40 | H9 | 179.7° | 180.0° |
| C41 | C42 | C43 | H12 | 180.0° | 179.9° |
| C43 | C42 | C41 | C40 | 0.3° | 0.0° |
| C42 | C43 | C32 | H12 | 180.0° | 179.8° |
| C42 | C43 | C32 | C39 | 0.4° | 0.5° |
| C42 | C43 | C32 | C19 | 179.2° | 180.0° |
| C43 | C42 | C41 | H10 | 179.7° | 180.0° |
| C41 | C40 | C39 | H9 | 180.0° | 180.0° |
| C41 | C40 | C39 | C32 | 0.1° | 0.3° |
| C41 | C40 | C39 | C50 | 179.8° | 180.0° |
| C40 | C41 | C42 | H11 | 179.7° | 180.0° |
| C43 | C32 | C39 | C40 | 0.5° | 0.5° |
| C43 | C32 | C39 | C19 | 178.7° | 179.5° |
| C43 | C32 | C39 | C50 | 179.9° | 179.8° |
| C43 | C32 | C19 | C20 | 49.6° | 50.0° |
| C43 | C32 | C19 | C18 | 130.6° | 129.5° |
| C32 | C43 | C42 | H11 | 180.0° | 179.8° |
| N11 | N51 | C10 | H20 | 180.0° | 179.9° |
| N11 | N51 | C10 | C12 | 178.7° | 180.0° |
| N11 | N51 | C10 | C5 | 0.7° | 0.0° |
| N51 | N11 | C6 | C5 | 0.0° | 0.0° |
| N51 | N11 | C6 | O1 | 179.9° | 179.9° |
| C10 | N51 | N11 | C6 | 0.5° | 0.0° |
| N51 | C10 | C12 | C5 | 177.5° | 180.0° |
| N51 | C10 | C5 | C6 | 0.7° | 0.0° |
| N51 | C10 | C5 | C4 | 179.7° | 180.0° |
| N51 | C10 | C12 | H1 | 88.9° | 95.4° |
| N51 | C10 | C12 | H2 | 151.2° | 24.6° |
| N51 | C10 | C12 | H3 | 31.1° | 144.7° |
| C40 | C39 | C32 | C50 | 179.6° | 179.7° |
| C40 | C39 | C32 | C19 | 179.2° | 180.0° |
| C40 | C39 | C50 | N53 | 1.3° | 101.9° |
| C39 | C40 | C41 | H10 | 179.8° | 180.0° |
| N11 | C6 | C5 | C10 | 0.4° | 0.0° |
| N11 | C6 | C5 | O1 | 180.0° | 179.8° |
| N11 | C6 | C5 | C4 | 179.9° | 179.9° |
| N11 | C6 | O1 | C2 | 178.2° | 166.6° |
| C6 | N11 | N51 | H20 | 179.5° | 180.0° |
| C12 | C10 | C5 | C6 | 178.5° | 179.9° |
| C12 | C10 | C5 | C4 | 1.9° | 0.1° |
| C10 | C12 | H1 | H2 | 120.0° | 119.9° |
| C10 | C12 | H1 | H3 | 120.0° | 119.9° |
| C10 | C12 | H2 | H3 | 120.0° | 120.0° |
| C12 | C10 | N51 | H20 | 1.3° | 0.1° |
| C10 | C5 | C6 | C4 | 179.7° | 180.0° |
| C10 | C5 | C6 | O1 | 179.5° | 179.9° |
| C10 | C5 | C4 | C15 | 57.8° | 72.2° |
| C10 | C5 | C4 | C13 | 65.0° | 48.4° |
| C10 | C5 | C4 | C3 | 178.8° | 168.1° |
| C5 | C10 | C12 | H1 | 88.6° | 84.6° |
| C5 | C10 | C12 | H2 | 31.4° | 155.4° |
| C5 | C10 | C12 | H3 | 151.4° | 35.4° |
| C5 | C10 | N51 | H20 | 179.2° | 179.9° |
| C32 | C39 | C50 | N53 | 179.0° | 77.8° |
| C39 | C32 | C19 | C20 | 129.2° | 129.5° |
| C39 | C32 | C19 | C18 | 50.6° | 51.0° |
| C32 | C39 | C40 | H9 | 179.9° | 179.7° |
| C39 | C32 | C43 | H12 | 179.6° | 179.7° |
| C19 | C32 | C39 | C50 | 1.2° | 0.3° |
| C32 | C19 | C20 | C18 | 179.8° | 179.5° |
| C32 | C19 | C20 | C15 | 179.7° | 180.0° |
| C32 | C19 | C18 | C17 | 179.2° | 179.7° |
| C19 | C32 | C43 | H12 | 0.8° | 0.2° |
| C32 | C19 | C18 | H13 | 0.8° | 0.5° |
| C32 | C19 | C20 | H14 | 0.3° | 0.4° |
| C50 | C39 | C40 | H9 | 0.2° | 0.0° |
| C5 | C6 | O1 | C2 | 1.9° | 13.6° |
| C6 | C5 | C4 | C15 | 122.7° | 107.8° |
| C6 | C5 | C4 | C13 | 114.5° | 131.6° |
| C6 | C5 | C4 | C3 | 1.7° | 11.9° |
| O1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C6 | O1 | C2 | C3 | 1.7° | 13.8° |
| C6 | O1 | C2 | N7 | 178.6° | 166.4° |
| C5 | C4 | C15 | C20 | 20.5° | 67.2° |
| C5 | C4 | C15 | C13 | 121.2° | 120.6° |
| C5 | C4 | C15 | C3 | 121.3° | 118.7° |
| C5 | C4 | C15 | C16 | 158.5° | 112.6° |
| C5 | C4 | C13 | C3 | 118.9° | 118.7° |
| C5 | C4 | C3 | C2 | 1.9° | 12.2° |
| C5 | C4 | C13 | C14 | 74.5° | 178.6° |
| C5 | C4 | C13 | C34 | 55.3° | 58.7° |
| C5 | C4 | C3 | C8 | 179.6° | 167.9° |
| C5 | C4 | C13 | H4 | 170.4° | 61.4° |
| C19 | C20 | C15 | H14 | 180.0° | 179.6° |
| C20 | C19 | C18 | C17 | 1.0° | 0.2° |
| C19 | C20 | C15 | C4 | 178.8° | 179.8° |
| C19 | C20 | C15 | C16 | 0.3° | 0.5° |
| C20 | C19 | C18 | H13 | 179.0° | 180.0° |
| C18 | C19 | C20 | C15 | 0.5° | 0.5° |
| C19 | C18 | C17 | H13 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 1.3° | 0.1° |
| C19 | C18 | C17 | C33 | 178.7° | 180.0° |
| C18 | C19 | C20 | H14 | 179.5° | 180.0° |
| C20 | C15 | C4 | C16 | 179.0° | 179.7° |
| C20 | C15 | C4 | C13 | 141.7° | 172.2° |
| C20 | C15 | C4 | C3 | 100.8° | 51.6° |
| C20 | C15 | C16 | C17 | 0.6° | 0.3° |
| C20 | C15 | C16 | H8 | 179.4° | 179.7° |
| O1 | C2 | C3 | C4 | 0.5° | 0.0° |
| O1 | C2 | C3 | N7 | 179.7° | 179.8° |
| O1 | C2 | C3 | C8 | 178.8° | 180.0° |
| O1 | C2 | N7 | H18 | 0.0° | 179.8° |
| O1 | C2 | N7 | H19 | 120.0° | 0.2° |
| C18 | C17 | C16 | C15 | 1.2° | 0.0° |
| C18 | C17 | C16 | C33 | 177.5° | 180.0° |
| C18 | C17 | C33 | F48 | 18.4° | 150.0° |
| C18 | C17 | C33 | F47 | 141.7° | 90.0° |
| C18 | C17 | C33 | F46 | 98.6° | 30.0° |
| C18 | C17 | C16 | H8 | 178.8° | 180.0° |
| C15 | C4 | C13 | C3 | 119.7° | 120.6° |
| C15 | C4 | C3 | C2 | 122.8° | 107.5° |
| C15 | C4 | C13 | C14 | 46.9° | 60.7° |
| C15 | C4 | C13 | C34 | 176.7° | 179.3° |
| C15 | C4 | C3 | C8 | 58.8° | 72.5° |
| C4 | C15 | C16 | C17 | 178.4° | 180.0° |
| C15 | C4 | C13 | H4 | 68.2° | 59.2° |
| C4 | C15 | C16 | H8 | 1.6° | 0.0° |
| C4 | C15 | C20 | H14 | 1.2° | 0.2° |
| C16 | C15 | C4 | C13 | 37.3° | 8.1° |
| C16 | C15 | C4 | C3 | 80.2° | 128.7° |
| C15 | C16 | C17 | H8 | 180.0° | 180.0° |
| C15 | C16 | C17 | C33 | 178.7° | 180.0° |
| C16 | C15 | C20 | H14 | 179.8° | 179.9° |
| C13 | C4 | C3 | C2 | 116.2° | 131.9° |
| C4 | C13 | C14 | C34 | 131.8° | 120.0° |
| C4 | C13 | C14 | H4 | 115.0° | 120.0° |
| C4 | C13 | C34 | H4 | 114.9° | 120.0° |
| C13 | C4 | C3 | C8 | 62.3° | 48.2° |
| C4 | C13 | C14 | H5 | 180.0° | 83.1° |
| C4 | C13 | C14 | H6 | 60.0° | 156.9° |
| C4 | C13 | C14 | H7 | 60.0° | 36.9° |
| C4 | C13 | C34 | H15 | 180.0° | 63.2° |
| C4 | C13 | C34 | H16 | 60.0° | 56.8° |
| C4 | C13 | C34 | H17 | 60.0° | 176.8° |
| C4 | C3 | C2 | C8 | 178.4° | 180.0° |
| C4 | C3 | C2 | N7 | 179.2° | 179.8° |
| C3 | C4 | C13 | C14 | 166.6° | 59.9° |
| C3 | C4 | C13 | C34 | 63.6° | 60.1° |
| C4 | C3 | C8 | N9 | 12.1° | 30.1° |
| C3 | C4 | C13 | H4 | 51.5° | 179.9° |
| C2 | C3 | C8 | N9 | 166.3° | 150.0° |
| C3 | C2 | N7 | H18 | 179.7° | 0.0° |
| C3 | C2 | N7 | H19 | 59.7° | 180.0° |
| N7 | C2 | C3 | C8 | 0.8° | 0.2° |
| C2 | N7 | H18 | H19 | 120.0° | 180.0° |
| C14 | C13 | C34 | H4 | 113.2° | 120.0° |
| C13 | C14 | H5 | H6 | 120.0° | 120.0° |
| C13 | C14 | H5 | H7 | 120.0° | 120.0° |
| C13 | C14 | H6 | H7 | 120.0° | 120.0° |
| C14 | C13 | C34 | H15 | 48.1° | 56.8° |
| C14 | C13 | C34 | H16 | 168.1° | 176.8° |
| C14 | C13 | C34 | H17 | 71.9° | 63.2° |
| C34 | C13 | C14 | H5 | 48.2° | 36.9° |
| C34 | C13 | C14 | H6 | 71.8° | 83.1° |
| C34 | C13 | C14 | H7 | 168.2° | 156.9° |
| C13 | C34 | H15 | H16 | 120.0° | 120.0° |
| C13 | C34 | H15 | H17 | 120.0° | 120.0° |
| C13 | C34 | H16 | H17 | 120.0° | 119.9° |
| C16 | C17 | C33 | F48 | 164.2° | 30.0° |
| C16 | C17 | C33 | F47 | 40.9° | 90.0° |
| C16 | C17 | C33 | F46 | 78.8° | 150.0° |
| C16 | C17 | C18 | H13 | 178.7° | 179.8° |
| C17 | C33 | F48 | F47 | 124.0° | 120.0° |
| C17 | C33 | F48 | F46 | 117.2° | 120.0° |
| C17 | C33 | F47 | F46 | 117.8° | 120.0° |
| C33 | C17 | C16 | H8 | 1.3° | 0.0° |
| C33 | C17 | C18 | H13 | 1.3° | 0.2° |
| F48 | C33 | F47 | F46 | 116.7° | 120.0° |
| H1 | C12 | H2 | H3 | 120.0° | 120.1° |
| H4 | C13 | C14 | H5 | 65.0° | 157.0° |
| H4 | C13 | C14 | H6 | 175.0° | 36.9° |
| H4 | C13 | C14 | H7 | 55.0° | 83.1° |
| H4 | C13 | C34 | H15 | 65.1° | 176.8° |
| H4 | C13 | C34 | H16 | 54.9° | 63.2° |
| H4 | C13 | C34 | H17 | 174.9° | 56.8° |
| H5 | C14 | H6 | H7 | 120.0° | 119.9° |
| H9 | C40 | C41 | H10 | 0.2° | 0.0° |
| H10 | C41 | C42 | H11 | 0.3° | 0.1° |
| H11 | C42 | C43 | H12 | 0.0° | 0.0° |
| H15 | C34 | H16 | H17 | 120.0° | 120.1° |
