SB0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F8 | C2 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.47Å | |
| C7 | N9 | sing | 1.35Å | 1.36Å | Aromatic |
| C7 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| N9 | C10 | doub | 1.30Å | 1.34Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | N16 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.47Å | 1.51Å | |
| C12 | N11 | sing | 1.38Å | 1.35Å | Aromatic |
| C10 | N11 | sing | 1.35Å | 1.36Å | Aromatic |
| C13 | N14 | doub | 1.33Å | 1.35Å | Aromatic |
| N11 | C19 | sing | 1.47Å | 1.49Å | |
| N16 | C15 | doub | 1.32Å | 1.35Å | Aromatic |
| N14 | C15 | sing | 1.32Å | 1.36Å | Aromatic |
| C15 | O26 | sing | 1.36Å | 1.37Å | |
| C24 | C19 | sing | 1.53Å | 1.52Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| O26 | C27 | sing | 1.43Å | 1.43Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C22 | O25 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| O25 | H12 | sing | 0.97Å | 0.95Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F8 | C2 | C1 | 117.9° | 119.9° |
| F8 | C2 | C3 | 122.7° | 119.9° |
| C2 | C1 | C6 | 121.0° | 120.1° |
| C1 | C2 | C3 | 119.4° | 120.2° |
| C2 | C1 | H1 | 119.5° | 119.9° |
| C1 | C6 | C5 | 119.8° | 119.9° |
| C6 | C1 | H1 | 119.5° | 120.0° |
| C1 | C6 | H2 | 120.1° | 120.0° |
| C2 | C3 | C4 | 119.7° | 120.2° |
| C2 | C3 | H4 | 120.2° | 120.0° |
| C6 | C5 | C4 | 119.8° | 119.8° |
| C6 | C5 | C7 | 120.3° | 120.1° |
| C5 | C6 | H2 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.2° | 119.9° |
| C3 | C4 | H3 | 119.9° | 120.1° |
| C4 | C3 | H4 | 120.1° | 119.9° |
| C4 | C5 | C7 | 119.8° | 120.1° |
| C5 | C4 | H3 | 119.9° | 120.0° |
| C5 | C7 | N9 | 124.3° | 126.3° |
| C5 | C7 | C12 | 127.5° | 126.3° |
| N9 | C7 | C12 | 108.0° | 107.3° |
| C7 | N9 | C10 | 108.1° | 109.6° |
| C7 | C12 | C13 | 129.7° | 126.9° |
| C7 | C12 | N11 | 105.8° | 106.1° |
| N9 | C10 | N11 | 108.8° | 109.6° |
| N9 | C10 | H5 | 125.6° | 125.2° |
| C17 | C18 | C13 | 120.4° | 118.4° |
| C18 | C17 | N16 | 119.8° | 119.3° |
| C18 | C17 | H20 | 120.1° | 120.3° |
| C17 | C18 | H21 | 119.8° | 120.8° |
| C18 | C13 | C12 | 120.6° | 120.5° |
| C18 | C13 | N14 | 117.5° | 118.8° |
| C13 | C18 | H21 | 119.8° | 120.8° |
| C17 | N16 | C15 | 119.2° | 121.1° |
| N16 | C17 | H20 | 120.1° | 120.3° |
| C13 | C12 | N11 | 124.2° | 126.9° |
| C12 | C13 | N14 | 121.5° | 120.6° |
| C12 | N11 | C10 | 109.2° | 107.4° |
| C12 | N11 | C19 | 127.5° | 126.4° |
| C10 | N11 | C19 | 123.3° | 126.3° |
| N11 | C10 | H5 | 125.6° | 125.3° |
| C13 | N14 | C15 | 121.1° | 120.6° |
| N11 | C19 | C24 | 110.4° | 109.5° |
| N11 | C19 | C20 | 110.1° | 109.5° |
| N11 | C19 | H6 | 109.2° | 109.4° |
| N16 | C15 | N14 | 122.0° | 121.8° |
| N16 | C15 | O26 | 120.2° | 119.1° |
| N14 | C15 | O26 | 117.8° | 119.1° |
| C15 | O26 | C27 | 119.0° | 117.0° |
| C19 | C24 | C23 | 110.0° | 109.5° |
| C24 | C19 | C20 | 109.8° | 109.4° |
| C24 | C19 | H6 | 108.8° | 109.5° |
| C19 | C24 | H15 | 109.4° | 109.5° |
| C19 | C24 | H16 | 109.3° | 109.5° |
| C24 | C23 | C22 | 109.5° | 109.5° |
| C24 | C23 | H13 | 109.5° | 109.5° |
| C24 | C23 | H14 | 109.4° | 109.5° |
| C23 | C24 | H15 | 109.4° | 109.5° |
| C23 | C24 | H16 | 109.4° | 109.5° |
| C19 | C20 | C21 | 111.2° | 109.5° |
| C20 | C19 | H6 | 108.6° | 109.5° |
| C19 | C20 | H7 | 109.0° | 109.5° |
| C19 | C20 | H8 | 109.0° | 109.4° |
| O26 | C27 | H17 | 109.5° | 109.4° |
| O26 | C27 | H18 | 109.5° | 109.5° |
| O26 | C27 | H19 | 109.5° | 109.5° |
| C20 | C21 | C22 | 112.1° | 109.4° |
| C21 | C20 | H7 | 109.0° | 109.5° |
| C21 | C20 | H8 | 109.0° | 109.5° |
| C20 | C21 | H9 | 108.8° | 109.5° |
| C20 | C21 | H10 | 108.8° | 109.5° |
| C23 | C22 | C21 | 111.0° | 109.5° |
| C23 | C22 | O25 | 106.8° | 109.5° |
| C23 | C22 | H11 | 109.1° | 109.5° |
| C22 | C23 | H13 | 109.5° | 109.5° |
| C22 | C23 | H14 | 109.5° | 109.5° |
| C21 | C22 | O25 | 110.6° | 109.5° |
| C22 | C21 | H9 | 108.8° | 109.5° |
| C22 | C21 | H10 | 108.8° | 109.5° |
| C21 | C22 | H11 | 109.0° | 109.4° |
| O25 | C22 | H11 | 110.4° | 109.5° |
| C22 | O25 | H12 | 109.5° | 114.0° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.4° |
| H13 | C23 | H14 | 109.5° | 109.4° |
| H15 | C24 | H16 | 109.4° | 109.4° |
| H17 | C27 | H18 | 109.5° | 109.4° |
| H17 | C27 | H19 | 109.4° | 109.5° |
| H18 | C27 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F8 | C2 | C1 | C3 | 179.3° | 179.7° |
| F8 | C2 | C1 | C6 | 179.8° | 180.0° |
| F8 | C2 | C3 | C4 | 178.5° | 179.8° |
| F8 | C2 | C1 | H1 | 0.2° | 0.0° |
| F8 | C2 | C3 | H4 | 1.5° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 2.7° | 0.1° |
| C1 | C2 | C3 | C4 | 0.7° | 0.5° |
| C2 | C1 | C6 | H2 | 177.3° | 180.0° |
| C1 | C2 | C3 | H4 | 179.3° | 179.7° |
| C6 | C1 | C2 | C3 | 0.5° | 0.3° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 3.6° | 0.0° |
| C1 | C6 | C5 | C7 | 179.9° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C3 | C2 | C1 | H1 | 179.5° | 179.8° |
| C2 | C3 | C4 | H3 | 179.8° | 179.7° |
| C6 | C5 | C4 | C3 | 2.4° | 0.2° |
| C6 | C5 | C4 | C7 | 176.3° | 180.0° |
| C6 | C5 | C7 | N9 | 50.4° | 35.0° |
| C6 | C5 | C7 | C12 | 133.5° | 144.8° |
| C5 | C6 | C1 | H1 | 177.3° | 180.0° |
| C6 | C5 | C4 | H3 | 177.6° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.8° |
| C3 | C4 | C5 | C7 | 178.6° | 179.8° |
| C4 | C5 | C7 | N9 | 125.9° | 145.0° |
| C4 | C5 | C7 | C12 | 50.3° | 35.2° |
| C4 | C5 | C6 | H2 | 176.4° | 180.0° |
| C5 | C4 | C3 | H4 | 179.8° | 179.7° |
| C5 | C7 | N9 | C12 | 176.8° | 179.8° |
| C5 | C7 | N9 | C10 | 178.1° | 180.0° |
| C5 | C7 | C12 | C13 | 7.9° | 0.1° |
| C5 | C7 | C12 | N11 | 178.1° | 179.9° |
| C7 | C5 | C6 | H2 | 0.1° | 0.0° |
| C7 | C5 | C4 | H3 | 1.3° | 0.0° |
| N9 | C7 | C12 | C13 | 175.5° | 179.7° |
| N9 | C7 | C12 | N11 | 1.4° | 0.3° |
| C7 | N9 | C10 | N11 | 0.6° | 0.0° |
| C7 | N9 | C10 | H5 | 179.4° | 179.9° |
| C12 | C7 | N9 | C10 | 1.3° | 0.2° |
| C7 | C12 | C13 | C18 | 40.5° | 150.8° |
| C7 | C12 | C13 | N11 | 173.0° | 179.9° |
| C7 | C12 | N11 | C10 | 1.1° | 0.3° |
| C7 | C12 | C13 | N14 | 146.3° | 28.9° |
| C7 | C12 | N11 | C19 | 178.2° | 179.9° |
| N9 | C10 | N11 | C12 | 0.3° | 0.2° |
| N9 | C10 | N11 | H5 | 180.0° | 179.9° |
| N9 | C10 | N11 | C19 | 179.0° | 180.0° |
| C17 | C18 | C13 | H21 | 180.0° | 179.6° |
| C18 | C17 | N16 | H20 | 180.0° | 179.8° |
| C17 | C18 | C13 | C12 | 176.1° | 179.8° |
| C17 | C18 | C13 | N14 | 2.6° | 0.4° |
| C18 | C17 | N16 | C15 | 0.6° | 0.3° |
| C13 | C18 | C17 | N16 | 1.7° | 0.4° |
| C18 | C13 | C12 | N14 | 173.2° | 179.7° |
| C18 | C13 | C12 | N11 | 132.6° | 29.1° |
| C18 | C13 | N14 | C15 | 2.4° | 0.2° |
| C13 | C18 | C17 | H20 | 178.3° | 179.8° |
| C17 | N16 | C15 | N14 | 0.4° | 0.1° |
| C17 | N16 | C15 | O26 | 179.7° | 179.9° |
| N16 | C17 | C18 | H21 | 178.3° | 179.9° |
| C13 | C12 | N11 | C10 | 175.5° | 179.7° |
| C13 | C12 | N11 | C19 | 3.7° | 0.1° |
| C12 | C13 | N14 | C15 | 175.9° | 180.0° |
| C12 | C13 | C18 | H21 | 3.9° | 0.2° |
| C12 | N11 | C10 | C19 | 179.3° | 179.8° |
| N11 | C12 | C13 | N14 | 40.7° | 151.1° |
| C12 | N11 | C19 | C24 | 128.8° | 114.0° |
| C12 | N11 | C19 | C20 | 109.9° | 126.1° |
| C12 | N11 | C10 | H5 | 179.7° | 179.7° |
| C12 | N11 | C19 | H6 | 9.3° | 6.1° |
| C10 | N11 | C19 | C24 | 50.4° | 66.3° |
| C10 | N11 | C19 | C20 | 71.0° | 53.7° |
| C10 | N11 | C19 | H6 | 169.8° | 173.7° |
| C13 | N14 | C15 | N16 | 1.4° | 0.1° |
| C13 | N14 | C15 | O26 | 179.3° | 179.9° |
| N14 | C13 | C18 | H21 | 177.4° | 179.9° |
| N11 | C19 | C24 | C20 | 121.5° | 120.0° |
| N11 | C19 | C24 | H6 | 119.7° | 120.0° |
| N11 | C19 | C24 | C23 | 177.6° | 180.0° |
| N11 | C19 | C20 | H6 | 119.5° | 120.0° |
| N11 | C19 | C20 | C21 | 176.9° | 180.0° |
| C19 | N11 | C10 | H5 | 1.0° | 0.1° |
| N11 | C19 | C20 | H7 | 56.7° | 60.0° |
| N11 | C19 | C20 | H8 | 62.8° | 60.0° |
| N11 | C19 | C24 | H15 | 57.5° | 60.0° |
| N11 | C19 | C24 | H16 | 62.3° | 60.0° |
| N16 | C15 | N14 | O26 | 179.3° | 179.9° |
| N16 | C15 | O26 | C27 | 176.5° | 0.1° |
| C15 | N16 | C17 | H20 | 179.4° | 179.9° |
| N14 | C15 | O26 | C27 | 4.2° | 180.0° |
| C15 | O26 | C27 | H17 | 180.0° | 180.0° |
| C15 | O26 | C27 | H18 | 60.0° | 60.1° |
| C15 | O26 | C27 | H19 | 60.0° | 60.0° |
| C19 | C24 | C23 | H15 | 120.1° | 120.0° |
| C19 | C24 | C23 | H16 | 120.1° | 120.0° |
| C24 | C19 | C20 | H6 | 118.8° | 120.0° |
| C24 | C19 | C20 | C21 | 55.2° | 60.0° |
| C19 | C24 | C23 | C22 | 62.2° | 60.0° |
| C24 | C19 | C20 | H7 | 65.0° | 60.0° |
| C24 | C19 | C20 | H8 | 175.5° | 180.0° |
| C19 | C24 | C23 | H13 | 57.8° | 179.9° |
| C19 | C24 | C23 | H14 | 177.8° | 60.0° |
| C19 | C24 | H15 | H16 | 119.7° | 120.0° |
| C23 | C24 | C19 | C20 | 60.9° | 60.0° |
| C24 | C23 | C22 | H13 | 120.0° | 120.1° |
| C24 | C23 | C22 | H14 | 120.0° | 120.1° |
| C24 | C23 | C22 | C21 | 58.0° | 60.0° |
| C24 | C23 | C22 | O25 | 178.6° | 180.0° |
| C23 | C24 | C19 | H6 | 57.9° | 60.0° |
| C24 | C23 | C22 | H11 | 62.1° | 60.0° |
| C24 | C23 | H13 | H14 | 120.0° | 120.0° |
| C23 | C24 | H15 | H16 | 119.8° | 120.0° |
| C19 | C20 | C21 | H7 | 120.3° | 120.0° |
| C19 | C20 | C21 | H8 | 120.3° | 120.0° |
| C19 | C20 | C21 | C22 | 51.8° | 60.0° |
| C19 | C20 | H7 | H8 | 119.2° | 120.0° |
| C19 | C20 | C21 | H9 | 172.2° | 180.0° |
| C19 | C20 | C21 | H10 | 68.6° | 60.0° |
| C20 | C19 | C24 | H15 | 179.0° | 180.0° |
| C20 | C19 | C24 | H16 | 59.2° | 60.0° |
| O26 | C27 | H17 | H18 | 120.0° | 120.0° |
| O26 | C27 | H17 | H19 | 120.0° | 120.0° |
| O26 | C27 | H18 | H19 | 120.0° | 120.1° |
| C20 | C21 | C22 | C23 | 53.2° | 60.0° |
| C20 | C21 | C22 | H9 | 120.4° | 120.0° |
| C20 | C21 | C22 | H10 | 120.4° | 120.1° |
| C20 | C21 | C22 | O25 | 171.5° | 180.0° |
| C21 | C20 | C19 | H6 | 63.6° | 60.0° |
| C21 | C20 | H7 | H8 | 119.2° | 120.0° |
| C20 | C21 | H9 | H10 | 118.8° | 120.0° |
| C20 | C21 | C22 | H11 | 67.0° | 60.0° |
| C23 | C22 | C21 | O25 | 118.3° | 120.0° |
| C23 | C22 | C21 | H11 | 120.2° | 120.0° |
| C23 | C22 | O25 | H11 | 118.5° | 120.1° |
| C23 | C22 | C21 | H9 | 173.5° | 180.0° |
| C23 | C22 | C21 | H10 | 67.2° | 60.1° |
| C23 | C22 | O25 | H12 | 180.0° | 60.0° |
| C22 | C23 | H13 | H14 | 120.0° | 119.9° |
| C22 | C23 | C24 | H15 | 177.7° | 180.0° |
| C22 | C23 | C24 | H16 | 57.9° | 60.0° |
| C21 | C22 | O25 | H11 | 120.7° | 120.0° |
| C22 | C21 | C20 | H7 | 68.4° | 60.0° |
| C22 | C21 | C20 | H8 | 172.1° | 180.0° |
| C22 | C21 | H9 | H10 | 118.8° | 120.0° |
| C21 | C22 | O25 | H12 | 59.1° | 180.0° |
| C21 | C22 | C23 | H13 | 62.0° | 179.9° |
| C21 | C22 | C23 | H14 | 178.0° | 60.1° |
| O25 | C22 | C21 | H9 | 68.1° | 60.0° |
| O25 | C22 | C21 | H10 | 51.1° | 60.0° |
| O25 | C22 | C23 | H13 | 58.5° | 59.9° |
| O25 | C22 | C23 | H14 | 61.4° | 59.9° |
| H1 | C1 | C6 | H2 | 2.7° | 0.0° |
| H3 | C4 | C3 | H4 | 0.2° | 0.1° |
| H6 | C19 | C20 | H7 | 176.1° | 179.9° |
| H6 | C19 | C20 | H8 | 56.7° | 60.0° |
| H6 | C19 | C24 | H15 | 62.2° | 60.0° |
| H6 | C19 | C24 | H16 | 178.0° | 179.9° |
| H7 | C20 | C21 | H9 | 51.9° | 60.0° |
| H7 | C20 | C21 | H10 | 171.2° | 180.0° |
| H8 | C20 | C21 | H9 | 67.5° | 60.0° |
| H8 | C20 | C21 | H10 | 51.7° | 60.0° |
| H9 | C21 | C22 | H11 | 53.4° | 60.0° |
| H10 | C21 | C22 | H11 | 172.6° | 179.9° |
| H11 | C22 | O25 | H12 | 61.6° | 60.0° |
| H11 | C22 | C23 | H13 | 177.8° | 60.1° |
| H11 | C22 | C23 | H14 | 57.9° | 180.0° |
| H13 | C23 | C24 | H15 | 62.3° | 59.9° |
| H13 | C23 | C24 | H16 | 177.9° | 60.0° |
| H14 | C23 | C24 | H15 | 57.7° | 60.0° |
| H14 | C23 | C24 | H16 | 62.1° | 179.9° |
| H17 | C27 | H18 | H19 | 120.0° | 120.0° |
| H20 | C17 | C18 | H21 | 1.7° | 0.1° |
