763
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F11 | C12 | sing | 1.35Å | 1.38Å | |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C3 | sing | 1.48Å | 1.49Å | |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C21 | O22 | sing | 1.43Å | 1.42Å | |
| O18 | C16 | doub | 1.22Å | 1.27Å | |
| C5 | C16 | sing | 1.48Å | 1.45Å | |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | N17 | sing | 1.35Å | 1.35Å | |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | O14 | sing | 1.36Å | 1.40Å | |
| C6 | O15 | sing | 1.36Å | 1.38Å | |
| N17 | C19 | sing | 1.46Å | 1.49Å | |
| O22 | C23 | sing | 1.43Å | 1.43Å | |
| C23 | N24 | sing | 1.47Å | 1.42Å | |
| C25 | N24 | sing | 1.37Å | 1.43Å | Aromatic |
| C25 | C26 | doub | 1.34Å | 1.38Å | Aromatic |
| N24 | C28 | sing | 1.37Å | 1.36Å | Aromatic |
| C26 | C27 | sing | 1.46Å | 1.46Å | Aromatic |
| C28 | C27 | sing | 1.41Å | 1.45Å | Aromatic |
| C28 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C29 | doub | 1.39Å | 1.38Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | N30 | sing | 1.32Å | 1.38Å | Aromatic |
| C31 | N30 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| O14 | H12 | sing | 0.97Å | 0.95Å | |
| O15 | H13 | sing | 0.97Å | 0.95Å | |
| N17 | H14 | sing | 0.97Å | 1.00Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C29 | H20 | sing | 1.08Å | 1.08Å | |
| C31 | H21 | sing | 1.08Å | 1.08Å | |
| C32 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F11 | C12 | C13 | 118.1° | 119.9° |
| F11 | C12 | C9 | 115.2° | 119.9° |
| C12 | C13 | C10 | 117.4° | 120.1° |
| C13 | C12 | C9 | 126.7° | 120.2° |
| C12 | C13 | H4 | 121.3° | 119.9° |
| C13 | C10 | C7 | 119.8° | 119.9° |
| C13 | C10 | H3 | 120.1° | 120.1° |
| C10 | C13 | H4 | 121.3° | 119.9° |
| C12 | C9 | C8 | 113.4° | 120.0° |
| C12 | C9 | H11 | 123.3° | 120.0° |
| C10 | C7 | C8 | 119.0° | 119.8° |
| C10 | C7 | C3 | 118.4° | 120.1° |
| C7 | C10 | H3 | 120.2° | 120.1° |
| C9 | C8 | C7 | 123.5° | 119.9° |
| C9 | C8 | H2 | 118.2° | 120.0° |
| C8 | C9 | H11 | 123.3° | 120.0° |
| C8 | C7 | C3 | 122.5° | 120.1° |
| C7 | C8 | H2 | 118.2° | 120.1° |
| C7 | C3 | C4 | 123.2° | 120.0° |
| C7 | C3 | C2 | 116.7° | 120.0° |
| C4 | C3 | C2 | 120.1° | 120.1° |
| C3 | C4 | C5 | 122.7° | 119.9° |
| C3 | C4 | H1 | 118.6° | 120.0° |
| C3 | C2 | C1 | 116.0° | 120.2° |
| C3 | C2 | H10 | 122.0° | 119.9° |
| C4 | C5 | C16 | 118.9° | 120.1° |
| C4 | C5 | C6 | 120.1° | 119.8° |
| C5 | C4 | H1 | 118.6° | 120.1° |
| C2 | C1 | C6 | 123.9° | 120.1° |
| C2 | C1 | O14 | 118.5° | 120.0° |
| C1 | C2 | H10 | 122.0° | 119.9° |
| C21 | C20 | C19 | 109.9° | 109.5° |
| C20 | C21 | O22 | 109.4° | 109.4° |
| C21 | C20 | H5 | 109.4° | 109.5° |
| C21 | C20 | H6 | 109.4° | 109.5° |
| C20 | C21 | H7 | 109.5° | 109.5° |
| C20 | C21 | H8 | 109.5° | 109.5° |
| C20 | C19 | N17 | 110.2° | 109.5° |
| C19 | C20 | H5 | 109.4° | 109.5° |
| C19 | C20 | H6 | 109.4° | 109.4° |
| C20 | C19 | H15 | 109.3° | 109.5° |
| C20 | C19 | H16 | 109.3° | 109.4° |
| C21 | O22 | C23 | 111.2° | 114.0° |
| O22 | C21 | H7 | 109.5° | 109.5° |
| O22 | C21 | H8 | 109.5° | 109.5° |
| O18 | C16 | C5 | 120.1° | 120.0° |
| O18 | C16 | N17 | 119.2° | 120.0° |
| C16 | C5 | C6 | 121.0° | 120.1° |
| C5 | C16 | N17 | 120.6° | 120.0° |
| C5 | C6 | C1 | 116.9° | 119.9° |
| C5 | C6 | O15 | 126.7° | 120.1° |
| C16 | N17 | C19 | 121.7° | 120.0° |
| C16 | N17 | H14 | 119.2° | 120.0° |
| C6 | C1 | O14 | 117.5° | 120.0° |
| C1 | C6 | O15 | 116.3° | 120.0° |
| C1 | O14 | H12 | 109.5° | 114.0° |
| C6 | O15 | H13 | 109.5° | 114.0° |
| C19 | N17 | H14 | 119.1° | 120.0° |
| N17 | C19 | H15 | 109.3° | 109.5° |
| N17 | C19 | H16 | 109.3° | 109.4° |
| O22 | C23 | N24 | 106.1° | 109.4° |
| O22 | C23 | H17 | 110.3° | 109.5° |
| O22 | C23 | H18 | 110.3° | 109.4° |
| C23 | N24 | C25 | 122.3° | 125.1° |
| C23 | N24 | C28 | 128.0° | 125.0° |
| N24 | C23 | H17 | 110.3° | 109.5° |
| N24 | C23 | H18 | 110.3° | 109.5° |
| N24 | C25 | C26 | 108.6° | 110.0° |
| C25 | N24 | C28 | 109.4° | 109.9° |
| N24 | C25 | H19 | 125.7° | 125.0° |
| C25 | C26 | C27 | 107.9° | 107.0° |
| C25 | C26 | H9 | 126.1° | 126.5° |
| C26 | C25 | H19 | 125.7° | 125.0° |
| N24 | C28 | C27 | 108.3° | 107.2° |
| N24 | C28 | C32 | 126.3° | 134.6° |
| C26 | C27 | C28 | 105.8° | 105.9° |
| C26 | C27 | C29 | 137.3° | 134.9° |
| C27 | C26 | H9 | 126.0° | 126.5° |
| C27 | C28 | C32 | 125.1° | 118.1° |
| C28 | C27 | C29 | 117.0° | 119.1° |
| C28 | C32 | C31 | 109.9° | 118.9° |
| C28 | C32 | H22 | 125.1° | 120.5° |
| C27 | C29 | N30 | 120.1° | 120.1° |
| C27 | C29 | H20 | 119.9° | 120.0° |
| C32 | C31 | N30 | 128.8° | 121.5° |
| C32 | C31 | H21 | 115.6° | 119.3° |
| C31 | C32 | H22 | 125.1° | 120.6° |
| C29 | N30 | C31 | 118.6° | 122.3° |
| N30 | C29 | H20 | 119.9° | 119.9° |
| N30 | C31 | H21 | 115.6° | 119.2° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.4° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F11 | C12 | C13 | C9 | 177.6° | 179.8° |
| F11 | C12 | C13 | C10 | 179.1° | 180.0° |
| F11 | C12 | C9 | C8 | 177.6° | 179.8° |
| F11 | C12 | C13 | H4 | 0.9° | 0.2° |
| F11 | C12 | C9 | H11 | 2.4° | 0.2° |
| C12 | C13 | C10 | H4 | 180.0° | 179.8° |
| C12 | C13 | C10 | C7 | 4.9° | 0.0° |
| C13 | C12 | C9 | C8 | 0.1° | 0.4° |
| C12 | C13 | C10 | H3 | 175.1° | 180.0° |
| C13 | C12 | C9 | H11 | 179.9° | 180.0° |
| C10 | C13 | C12 | C9 | 3.2° | 0.2° |
| C13 | C10 | C7 | H3 | 180.0° | 180.0° |
| C13 | C10 | C7 | C8 | 3.4° | 0.1° |
| C13 | C10 | C7 | C3 | 179.0° | 179.8° |
| C12 | C9 | C8 | H11 | 180.0° | 179.5° |
| C12 | C9 | C8 | C7 | 1.9° | 0.4° |
| C12 | C9 | C8 | H2 | 178.2° | 179.5° |
| C9 | C12 | C13 | H4 | 176.8° | 180.0° |
| C10 | C7 | C8 | C9 | 0.1° | 0.2° |
| C10 | C7 | C8 | C3 | 177.5° | 179.8° |
| C10 | C7 | C3 | C4 | 30.8° | 0.2° |
| C10 | C7 | C3 | C2 | 146.3° | 179.7° |
| C10 | C7 | C8 | H2 | 179.9° | 179.8° |
| C7 | C10 | C13 | H4 | 175.1° | 179.7° |
| C9 | C8 | C7 | H2 | 180.0° | 180.0° |
| C9 | C8 | C7 | C3 | 177.4° | 180.0° |
| C8 | C7 | C3 | C4 | 146.7° | 180.0° |
| C8 | C7 | C3 | C2 | 36.2° | 0.5° |
| C8 | C7 | C10 | H3 | 176.6° | 180.0° |
| C7 | C8 | C9 | H11 | 178.2° | 180.0° |
| C7 | C3 | C4 | C2 | 177.0° | 179.5° |
| C7 | C3 | C4 | C5 | 179.1° | 180.0° |
| C7 | C3 | C2 | C1 | 177.8° | 180.0° |
| C7 | C3 | C4 | H1 | 0.9° | 0.3° |
| C3 | C7 | C8 | H2 | 2.6° | 0.0° |
| C3 | C7 | C10 | H3 | 1.0° | 0.2° |
| C7 | C3 | C2 | H10 | 2.2° | 0.2° |
| C3 | C4 | C5 | H1 | 180.0° | 179.6° |
| C4 | C3 | C2 | C1 | 0.5° | 0.5° |
| C3 | C4 | C5 | C16 | 178.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C4 | C3 | C2 | H10 | 179.5° | 179.7° |
| C2 | C3 | C4 | C5 | 2.1° | 0.6° |
| C3 | C2 | C1 | H10 | 180.0° | 179.8° |
| C3 | C2 | C1 | C6 | 3.4° | 0.2° |
| C3 | C2 | C1 | O14 | 179.4° | 179.8° |
| C2 | C3 | C4 | H1 | 177.9° | 179.8° |
| C4 | C5 | C16 | O18 | 3.0° | 179.9° |
| C4 | C5 | C16 | C6 | 178.7° | 179.9° |
| C4 | C5 | C16 | N17 | 173.3° | 0.0° |
| C4 | C5 | C6 | C1 | 3.9° | 0.0° |
| C4 | C5 | C6 | O15 | 179.0° | 180.0° |
| C2 | C1 | C6 | C5 | 5.6° | 0.0° |
| C2 | C1 | C6 | O14 | 177.2° | 180.0° |
| C2 | C1 | C6 | O15 | 177.0° | 180.0° |
| C2 | C1 | O14 | H12 | 180.0° | 89.9° |
| C21 | C20 | C19 | H5 | 120.1° | 120.0° |
| C21 | C20 | C19 | H6 | 120.1° | 120.0° |
| C20 | C21 | O22 | H7 | 120.0° | 120.1° |
| C20 | C21 | O22 | H8 | 120.0° | 120.0° |
| C21 | C20 | C19 | N17 | 169.8° | 180.0° |
| C20 | C21 | O22 | C23 | 174.6° | 180.0° |
| C21 | C20 | H5 | H6 | 119.8° | 120.0° |
| C20 | C21 | H7 | H8 | 120.0° | 120.0° |
| C21 | C20 | C19 | H15 | 49.7° | 60.0° |
| C21 | C20 | C19 | H16 | 70.1° | 60.0° |
| C19 | C20 | C21 | O22 | 63.0° | 180.0° |
| C20 | C19 | N17 | C16 | 84.7° | 180.0° |
| C20 | C19 | N17 | H15 | 120.1° | 120.0° |
| C20 | C19 | N17 | H16 | 120.1° | 119.9° |
| C19 | C20 | H5 | H6 | 119.8° | 120.0° |
| C19 | C20 | C21 | H7 | 57.0° | 60.0° |
| C19 | C20 | C21 | H8 | 177.0° | 60.0° |
| C20 | C19 | N17 | H14 | 95.3° | 0.1° |
| C20 | C19 | H15 | H16 | 119.7° | 120.0° |
| C21 | O22 | C23 | N24 | 164.7° | 180.0° |
| O22 | C21 | C20 | H5 | 57.1° | 60.0° |
| O22 | C21 | C20 | H6 | 177.0° | 60.0° |
| O22 | C21 | H7 | H8 | 120.0° | 120.0° |
| C21 | O22 | C23 | H17 | 75.8° | 60.0° |
| C21 | O22 | C23 | H18 | 45.3° | 60.0° |
| O18 | C16 | C5 | N17 | 176.3° | 180.0° |
| O18 | C16 | C5 | C6 | 175.7° | 0.0° |
| O18 | C16 | N17 | C19 | 2.1° | 0.0° |
| O18 | C16 | N17 | H14 | 177.9° | 179.9° |
| C16 | C5 | C6 | C1 | 177.5° | 180.0° |
| C16 | C5 | C6 | O15 | 0.4° | 0.0° |
| C5 | C16 | N17 | C19 | 178.4° | 180.0° |
| C16 | C5 | C4 | H1 | 1.1° | 0.1° |
| C5 | C16 | N17 | H14 | 1.6° | 0.0° |
| C6 | C5 | C16 | N17 | 8.1° | 180.0° |
| C5 | C6 | C1 | O15 | 177.4° | 180.0° |
| C5 | C6 | C1 | O14 | 177.2° | 180.0° |
| C6 | C5 | C4 | H1 | 179.8° | 180.0° |
| C5 | C6 | O15 | H13 | 180.0° | 89.9° |
| C16 | N17 | C19 | H14 | 180.0° | 179.9° |
| C16 | N17 | C19 | H15 | 35.4° | 60.0° |
| C16 | N17 | C19 | H16 | 155.2° | 60.0° |
| C6 | C1 | C2 | H10 | 176.7° | 180.0° |
| C6 | C1 | O14 | H12 | 2.6° | 90.1° |
| C1 | C6 | O15 | H13 | 2.9° | 90.1° |
| O14 | C1 | C6 | O15 | 0.2° | 0.0° |
| O14 | C1 | C2 | H10 | 0.5° | 0.0° |
| N17 | C19 | C20 | H5 | 70.1° | 59.9° |
| N17 | C19 | C20 | H6 | 49.7° | 60.1° |
| N17 | C19 | H15 | H16 | 119.7° | 120.0° |
| O22 | C23 | N24 | H17 | 119.5° | 120.0° |
| O22 | C23 | N24 | H18 | 119.5° | 120.0° |
| O22 | C23 | N24 | C25 | 52.0° | 0.5° |
| O22 | C23 | N24 | C28 | 135.1° | 180.0° |
| C23 | O22 | C21 | H7 | 65.4° | 59.9° |
| C23 | O22 | C21 | H8 | 54.6° | 60.0° |
| O22 | C23 | H17 | H18 | 121.6° | 120.0° |
| C23 | N24 | C25 | C28 | 174.1° | 179.6° |
| C23 | N24 | C25 | C26 | 173.4° | 179.8° |
| C23 | N24 | C28 | C27 | 172.0° | 180.0° |
| C23 | N24 | C28 | C32 | 1.8° | 0.5° |
| N24 | C23 | H17 | H18 | 121.5° | 120.0° |
| C23 | N24 | C25 | H19 | 6.6° | 0.2° |
| N24 | C25 | C26 | H19 | 180.0° | 180.0° |
| N24 | C25 | C26 | C27 | 0.6° | 0.0° |
| C25 | N24 | C28 | C27 | 1.7° | 0.5° |
| C25 | N24 | C28 | C32 | 175.5° | 179.9° |
| N24 | C25 | C26 | H9 | 179.4° | 179.7° |
| C25 | N24 | C23 | H17 | 171.4° | 119.5° |
| C25 | N24 | C23 | H18 | 67.5° | 120.5° |
| C26 | C25 | N24 | C28 | 0.7° | 0.3° |
| C25 | C26 | C27 | H9 | 180.0° | 179.7° |
| C25 | C26 | C27 | C28 | 1.6° | 0.3° |
| C25 | C26 | C27 | C29 | 178.5° | 179.8° |
| N24 | C28 | C27 | C26 | 2.0° | 0.5° |
| N24 | C28 | C27 | C32 | 173.9° | 179.6° |
| N24 | C28 | C27 | C29 | 178.1° | 179.6° |
| N24 | C28 | C32 | C31 | 179.2° | 179.4° |
| C28 | N24 | C23 | H17 | 15.7° | 60.0° |
| C28 | N24 | C23 | H18 | 105.4° | 60.0° |
| C28 | N24 | C25 | H19 | 179.3° | 179.7° |
| N24 | C28 | C32 | H22 | 0.8° | 0.5° |
| C26 | C27 | C28 | C29 | 179.9° | 179.9° |
| C26 | C27 | C28 | C32 | 175.9° | 180.0° |
| C26 | C27 | C29 | N30 | 177.8° | 180.0° |
| C27 | C26 | C25 | H19 | 179.4° | 180.0° |
| C26 | C27 | C29 | H20 | 2.2° | 0.1° |
| C27 | C28 | C32 | C31 | 6.4° | 0.0° |
| C28 | C27 | C29 | N30 | 2.3° | 0.1° |
| C28 | C27 | C26 | H9 | 178.4° | 180.0° |
| C28 | C27 | C29 | H20 | 177.7° | 180.0° |
| C27 | C28 | C32 | H22 | 173.6° | 179.9° |
| C32 | C28 | C27 | C29 | 4.2° | 0.0° |
| C28 | C32 | C31 | H22 | 180.0° | 179.9° |
| C28 | C32 | C31 | N30 | 8.0° | 0.1° |
| C28 | C32 | C31 | H21 | 172.0° | 180.0° |
| C27 | C29 | N30 | H20 | 180.0° | 179.9° |
| C27 | C29 | N30 | C31 | 3.5° | 0.0° |
| C29 | C27 | C26 | H9 | 1.5° | 0.1° |
| C32 | C31 | N30 | C29 | 7.0° | 0.0° |
| C32 | C31 | N30 | H21 | 180.0° | 179.9° |
| C29 | N30 | C31 | H21 | 173.1° | 180.0° |
| C31 | N30 | C29 | H20 | 176.5° | 180.0° |
| N30 | C31 | C32 | H22 | 172.0° | 180.0° |
| H2 | C8 | C9 | H11 | 1.8° | 0.0° |
| H3 | C10 | C13 | H4 | 4.9° | 0.3° |
| H5 | C20 | C21 | H7 | 177.1° | 60.0° |
| H5 | C20 | C21 | H8 | 62.9° | NaN° |
| H5 | C20 | C19 | H15 | 169.8° | 180.0° |
| H5 | C20 | C19 | H16 | 50.0° | 60.0° |
| H6 | C20 | C21 | H7 | 63.0° | 179.9° |
| H6 | C20 | C21 | H8 | 57.0° | 60.0° |
| H6 | C20 | C19 | H15 | 70.4° | 60.0° |
| H6 | C20 | C19 | H16 | 169.9° | 180.0° |
| H9 | C26 | C25 | H19 | 0.6° | 0.3° |
| H14 | N17 | C19 | H15 | 144.6° | 120.0° |
| H14 | N17 | C19 | H16 | 24.8° | 120.0° |
| H21 | C31 | C32 | H22 | 8.0° | 0.1° |
