8AU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F31 | C23 | sing | 1.40Å | 1.33Å | |
| N9 | C8 | trip | 1.14Å | 1.17Å | |
| F30 | C23 | sing | 1.40Å | 1.34Å | |
| C23 | F32 | sing | 1.40Å | 1.33Å | |
| C23 | C18 | sing | 1.51Å | 1.53Å | |
| C8 | C3 | sing | 1.43Å | 1.27Å | |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| N7 | C2 | sing | 1.37Å | 1.33Å | |
| C3 | C2 | doub | 1.35Å | 1.35Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C14 | C24 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | C4 | sing | 1.53Å | 1.56Å | |
| C2 | O1 | sing | 1.35Å | 1.44Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C4 | sing | 1.51Å | 1.54Å | |
| C16 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| O1 | C6 | sing | 1.36Å | 1.35Å | |
| C20 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | C22 | sing | 1.48Å | 1.49Å | |
| C5 | C6 | sing | 1.41Å | 1.46Å | Aromatic |
| C5 | C10 | doub | 1.34Å | 1.49Å | Aromatic |
| C29 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | N12 | doub | 1.30Å | 1.34Å | Aromatic |
| C22 | C25 | sing | 1.39Å | 1.48Å | Aromatic |
| C10 | C13 | sing | 1.51Å | 1.51Å | |
| C10 | N11 | sing | 1.35Å | 1.35Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| N12 | N11 | sing | 1.40Å | 1.41Å | Aromatic |
| C25 | CL3 | sing | 1.74Å | 1.78Å | |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C27 | H7 | sing | 1.08Å | 1.08Å | |
| C28 | H8 | sing | 1.08Å | 1.08Å | |
| C29 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| N7 | H15 | sing | 0.97Å | 1.00Å | |
| N7 | H16 | sing | 0.97Å | 1.00Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| N11 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F31 | C23 | F30 | 109.3° | 109.4° |
| F31 | C23 | F32 | 108.8° | 109.5° |
| F31 | C23 | C18 | 112.2° | 109.4° |
| N9 | C8 | C3 | 179.5° | 179.9° |
| F30 | C23 | F32 | 107.1° | 109.5° |
| F30 | C23 | C18 | 110.0° | 109.5° |
| F32 | C23 | C18 | 109.3° | 109.5° |
| C23 | C18 | C17 | 122.7° | 119.9° |
| C23 | C18 | C19 | 118.5° | 120.0° |
| C8 | C3 | C2 | 119.6° | 118.5° |
| C8 | C3 | C4 | 118.0° | 118.4° |
| C17 | C18 | C19 | 118.8° | 120.1° |
| C18 | C17 | C16 | 121.8° | 120.2° |
| C18 | C17 | H4 | 119.1° | 119.9° |
| C18 | C19 | C20 | 121.5° | 119.9° |
| C18 | C19 | H10 | 119.3° | 120.1° |
| C17 | C16 | C4 | 120.5° | 119.9° |
| C17 | C16 | C21 | 117.3° | 120.1° |
| C16 | C17 | H4 | 119.1° | 119.9° |
| N7 | C2 | C3 | 124.5° | 117.7° |
| N7 | C2 | O1 | 113.6° | 117.7° |
| C2 | N7 | H15 | 109.5° | 120.0° |
| C2 | N7 | H16 | 109.5° | 120.0° |
| C2 | C3 | C4 | 122.4° | 123.0° |
| C3 | C2 | O1 | 121.9° | 124.6° |
| C3 | C4 | C14 | 106.0° | 109.7° |
| C3 | C4 | C16 | 107.3° | 109.7° |
| C3 | C4 | C5 | 110.9° | 108.1° |
| C24 | C14 | C15 | 109.0° | 109.5° |
| C24 | C14 | C4 | 114.3° | 109.5° |
| C24 | C14 | H5 | 105.6° | 109.5° |
| C14 | C24 | H12 | 109.5° | 109.5° |
| C14 | C24 | H13 | 109.5° | 109.5° |
| C14 | C24 | H14 | 109.5° | 109.4° |
| C15 | C14 | C4 | 115.9° | 109.4° |
| C14 | C15 | H1 | 109.5° | 109.5° |
| C14 | C15 | H2 | 109.5° | 109.5° |
| C14 | C15 | H3 | 109.5° | 109.5° |
| C15 | C14 | H5 | 105.6° | 109.5° |
| C14 | C4 | C16 | 115.4° | 109.8° |
| C14 | C4 | C5 | 107.8° | 109.7° |
| C4 | C14 | H5 | 105.4° | 109.4° |
| C2 | O1 | C6 | 122.2° | 117.4° |
| C19 | C20 | C21 | 119.4° | 119.8° |
| C19 | C20 | C22 | 118.0° | 120.1° |
| C20 | C19 | H10 | 119.3° | 120.1° |
| C4 | C16 | C21 | 122.2° | 120.0° |
| C16 | C4 | C5 | 109.5° | 109.8° |
| C16 | C21 | C20 | 121.2° | 119.9° |
| C16 | C21 | H11 | 119.4° | 120.1° |
| C4 | C5 | C6 | 123.6° | 122.2° |
| C4 | C5 | C10 | 135.4° | 129.6° |
| O1 | C6 | C5 | 118.5° | 122.0° |
| O1 | C6 | N12 | 126.2° | 129.9° |
| C21 | C20 | C22 | 122.6° | 120.1° |
| C20 | C21 | H11 | 119.4° | 120.0° |
| C20 | C22 | C29 | 119.8° | 120.1° |
| C20 | C22 | C25 | 122.9° | 120.1° |
| C6 | C5 | C10 | 101.0° | 108.1° |
| C5 | C6 | N12 | 115.3° | 108.0° |
| C5 | C10 | C13 | 128.7° | 126.2° |
| C5 | C10 | N11 | 106.2° | 107.6° |
| C22 | C29 | C28 | 120.4° | 119.8° |
| C29 | C22 | C25 | 117.3° | 119.8° |
| C22 | C29 | H9 | 119.8° | 120.1° |
| C29 | C28 | C27 | 121.4° | 120.2° |
| C29 | C28 | H8 | 119.3° | 119.9° |
| C28 | C29 | H9 | 119.8° | 120.1° |
| C6 | N12 | N11 | 102.3° | 108.1° |
| C22 | C25 | CL3 | 121.0° | 120.1° |
| C22 | C25 | C26 | 120.6° | 119.9° |
| C13 | C10 | N11 | 125.1° | 126.2° |
| C10 | C13 | H17 | 109.5° | 109.5° |
| C10 | C13 | H18 | 109.5° | 109.5° |
| C10 | C13 | H19 | 109.4° | 109.5° |
| C10 | N11 | N12 | 115.3° | 108.1° |
| C10 | N11 | H20 | 122.4° | 125.9° |
| C28 | C27 | C26 | 120.7° | 120.3° |
| C28 | C27 | H7 | 119.7° | 119.8° |
| C27 | C28 | H8 | 119.3° | 120.0° |
| N12 | N11 | H20 | 122.4° | 126.0° |
| CL3 | C25 | C26 | 118.4° | 120.1° |
| C25 | C26 | C27 | 119.6° | 120.1° |
| C25 | C26 | H6 | 120.2° | 120.0° |
| C27 | C26 | H6 | 120.2° | 119.9° |
| C26 | C27 | H7 | 119.6° | 119.9° |
| H1 | C15 | H2 | 109.5° | 109.4° |
| H1 | C15 | H3 | 109.5° | 109.4° |
| H2 | C15 | H3 | 109.4° | 109.4° |
| H12 | C24 | H13 | 109.4° | 109.5° |
| H12 | C24 | H14 | 109.4° | 109.5° |
| H13 | C24 | H14 | 109.5° | 109.4° |
| H15 | N7 | H16 | 109.4° | 119.9° |
| H17 | C13 | H18 | 109.5° | 109.4° |
| H17 | C13 | H19 | 109.5° | 109.5° |
| H18 | C13 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F31 | C23 | F30 | F32 | 117.6° | 120.0° |
| F31 | C23 | F30 | C18 | 123.6° | 119.9° |
| F31 | C23 | F32 | C18 | 122.8° | 120.0° |
| F31 | C23 | C18 | C17 | 14.9° | 150.0° |
| F31 | C23 | C18 | C19 | 165.9° | 30.0° |
| N9 | C8 | C3 | C2 | 179.5° | 51.5° |
| N9 | C8 | C3 | C4 | 2.2° | 128.6° |
| F30 | C23 | F32 | C18 | 119.2° | 120.0° |
| F30 | C23 | C18 | C17 | 136.7° | 30.0° |
| F30 | C23 | C18 | C19 | 44.0° | 150.0° |
| F32 | C23 | C18 | C17 | 105.9° | 90.0° |
| F32 | C23 | C18 | C19 | 73.3° | 90.0° |
| C23 | C18 | C17 | C19 | 179.2° | 180.0° |
| C23 | C18 | C17 | C16 | 179.5° | 180.0° |
| C23 | C18 | C19 | C20 | 179.0° | 180.0° |
| C23 | C18 | C17 | H4 | 0.4° | 0.2° |
| C23 | C18 | C19 | H10 | 1.1° | 0.1° |
| C8 | C3 | C2 | N7 | 1.0° | 0.1° |
| C8 | C3 | C2 | C4 | 177.2° | 179.9° |
| C8 | C3 | C4 | C14 | 66.6° | 48.2° |
| C8 | C3 | C2 | O1 | 179.2° | 179.7° |
| C8 | C3 | C4 | C16 | 57.2° | 72.5° |
| C8 | C3 | C4 | C5 | 176.7° | 167.8° |
| C18 | C17 | C16 | H4 | 180.0° | 179.8° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C18 | C17 | C16 | C4 | 179.0° | 179.7° |
| C18 | C17 | C16 | C21 | 0.4° | 0.2° |
| C17 | C18 | C19 | H10 | 179.7° | 180.0° |
| C19 | C18 | C17 | C16 | 0.3° | 0.0° |
| C18 | C19 | C20 | H10 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.5° | 0.2° |
| C18 | C19 | C20 | C22 | 179.2° | 179.7° |
| C19 | C18 | C17 | H4 | 179.7° | 179.7° |
| C17 | C16 | C4 | C3 | 83.0° | 129.2° |
| C17 | C16 | C4 | C14 | 34.9° | 8.6° |
| C17 | C16 | C4 | C21 | 178.5° | 179.9° |
| C17 | C16 | C4 | C5 | 156.6° | 112.1° |
| C17 | C16 | C21 | C20 | 1.6° | 0.4° |
| C17 | C16 | C21 | H11 | 178.4° | 179.6° |
| N7 | C2 | C3 | O1 | 179.8° | 179.8° |
| N7 | C2 | C3 | C4 | 178.3° | 179.8° |
| N7 | C2 | O1 | C6 | 174.9° | 166.6° |
| C2 | N7 | H15 | H16 | 120.0° | 179.9° |
| C2 | C3 | C4 | C14 | 110.7° | 131.9° |
| C2 | C3 | C4 | C16 | 125.5° | 107.4° |
| C2 | C3 | C4 | C5 | 6.0° | 12.3° |
| C3 | C2 | O1 | C6 | 4.9° | 13.2° |
| C3 | C2 | N7 | H15 | 179.8° | 179.9° |
| C3 | C2 | N7 | H16 | 60.2° | 0.2° |
| C3 | C4 | C14 | C24 | 64.4° | 59.2° |
| C3 | C4 | C14 | C15 | 167.5° | 60.8° |
| C3 | C4 | C14 | C16 | 118.5° | 120.6° |
| C3 | C4 | C14 | C5 | 118.8° | 118.7° |
| C4 | C3 | C2 | O1 | 1.9° | 0.4° |
| C3 | C4 | C16 | C5 | 120.4° | 118.7° |
| C3 | C4 | C16 | C21 | 95.6° | 50.9° |
| C3 | C4 | C5 | C6 | 4.5° | 12.0° |
| C3 | C4 | C5 | C10 | 173.9° | 168.1° |
| C3 | C4 | C14 | H5 | 51.1° | 179.2° |
| C24 | C14 | C15 | C4 | 130.7° | 120.0° |
| C24 | C14 | C15 | H5 | 113.1° | 120.1° |
| C24 | C14 | C4 | H5 | 115.5° | 120.0° |
| C24 | C14 | C4 | C16 | 177.1° | 179.8° |
| C24 | C14 | C4 | C5 | 54.4° | 59.5° |
| C24 | C14 | C15 | H1 | 180.0° | 83.0° |
| C24 | C14 | C15 | H2 | 60.0° | 157.0° |
| C24 | C14 | C15 | H3 | 60.0° | 37.0° |
| C14 | C24 | H12 | H13 | 120.0° | 120.1° |
| C14 | C24 | H12 | H14 | 120.0° | 120.0° |
| C14 | C24 | H13 | H14 | 120.0° | 120.0° |
| C15 | C14 | C4 | H5 | 116.4° | 120.0° |
| C15 | C14 | C4 | C16 | 49.0° | 59.8° |
| C15 | C14 | C4 | C5 | 73.7° | 179.5° |
| C14 | C15 | H1 | H2 | 120.0° | 120.0° |
| C14 | C15 | H1 | H3 | 120.0° | 120.0° |
| C14 | C15 | H2 | H3 | 120.0° | 120.1° |
| C15 | C14 | C24 | H12 | 180.0° | 176.3° |
| C15 | C14 | C24 | H13 | 60.0° | 63.6° |
| C15 | C14 | C24 | H14 | 60.0° | 56.3° |
| C14 | C4 | C16 | C5 | 121.8° | 120.7° |
| C14 | C4 | C16 | C21 | 146.6° | 171.5° |
| C14 | C4 | C5 | C6 | 111.2° | 131.6° |
| C14 | C4 | C5 | C10 | 70.5° | 48.5° |
| C4 | C14 | C15 | H1 | 49.3° | 157.0° |
| C4 | C14 | C15 | H2 | 169.3° | 37.0° |
| C4 | C14 | C15 | H3 | 70.7° | 83.0° |
| C4 | C14 | C24 | H12 | 48.5° | 56.3° |
| C4 | C14 | C24 | H13 | 71.5° | 176.4° |
| C4 | C14 | C24 | H14 | 168.5° | 63.7° |
| C2 | O1 | C6 | C5 | 6.4° | 13.0° |
| C2 | O1 | C6 | N12 | 174.0° | 166.8° |
| O1 | C2 | N7 | H15 | 0.0° | 0.1° |
| O1 | C2 | N7 | H16 | 120.0° | 180.0° |
| C19 | C20 | C21 | C16 | 2.2° | 0.5° |
| C19 | C20 | C21 | C22 | 177.6° | 179.4° |
| C19 | C20 | C22 | C29 | 49.5° | 130.3° |
| C19 | C20 | C22 | C25 | 130.6° | 49.4° |
| C19 | C20 | C21 | H11 | 177.8° | 179.5° |
| C4 | C16 | C21 | C20 | 179.8° | 179.5° |
| C16 | C4 | C5 | C6 | 122.6° | 107.6° |
| C16 | C4 | C5 | C10 | 55.7° | 72.3° |
| C4 | C16 | C17 | H4 | 1.1° | 0.0° |
| C16 | C4 | C14 | H5 | 67.4° | 60.2° |
| C4 | C16 | C21 | H11 | 0.2° | 0.5° |
| C21 | C16 | C4 | C5 | 24.8° | 67.8° |
| C16 | C21 | C20 | H11 | 180.0° | 180.0° |
| C16 | C21 | C20 | C22 | 179.8° | 179.9° |
| C21 | C16 | C17 | H4 | 179.7° | 179.9° |
| C4 | C5 | C6 | O1 | 1.4° | 0.3° |
| C4 | C5 | C6 | C10 | 178.8° | 179.9° |
| C4 | C5 | C6 | N12 | 179.0° | 179.9° |
| C4 | C5 | C10 | C13 | 0.6° | 0.1° |
| C4 | C5 | C10 | N11 | 179.0° | 179.9° |
| C5 | C4 | C14 | H5 | 169.9° | 60.5° |
| O1 | C6 | C5 | N12 | 179.6° | 179.8° |
| O1 | C6 | C5 | C10 | 179.8° | 179.8° |
| O1 | C6 | N12 | N11 | 179.5° | 179.8° |
| C21 | C20 | C22 | C29 | 128.1° | 50.3° |
| C21 | C20 | C22 | C25 | 51.8° | 130.0° |
| C21 | C20 | C19 | H10 | 178.4° | 179.7° |
| C20 | C22 | C29 | C25 | 179.9° | 179.7° |
| C20 | C22 | C29 | C28 | 179.3° | 179.7° |
| C20 | C22 | C25 | CL3 | 0.1° | 0.3° |
| C20 | C22 | C25 | C26 | 179.6° | 179.8° |
| C20 | C22 | C29 | H9 | 0.7° | 0.2° |
| C22 | C20 | C19 | H10 | 0.7° | 0.3° |
| C22 | C20 | C21 | H11 | 0.2° | 0.1° |
| C6 | C5 | C10 | C13 | 179.2° | 179.9° |
| C6 | C5 | C10 | N11 | 0.4° | 0.0° |
| C5 | C6 | N12 | N11 | 0.1° | 0.0° |
| C10 | C5 | C6 | N12 | 0.2° | 0.0° |
| C5 | C10 | C13 | N11 | 179.5° | 180.0° |
| C5 | C10 | N11 | N12 | 0.5° | 0.0° |
| C5 | C10 | C13 | H17 | 90.3° | 84.6° |
| C5 | C10 | C13 | H18 | 149.7° | 155.4° |
| C5 | C10 | C13 | H19 | 29.7° | 35.4° |
| C5 | C10 | N11 | H20 | 179.5° | 180.0° |
| C22 | C29 | C28 | H9 | 180.0° | 180.0° |
| C22 | C29 | C28 | C27 | 1.0° | 0.0° |
| C29 | C22 | C25 | CL3 | 180.0° | 180.0° |
| C29 | C22 | C25 | C26 | 0.5° | 0.1° |
| C22 | C29 | C28 | H8 | 179.0° | 180.0° |
| C28 | C29 | C22 | C25 | 0.8° | 0.0° |
| C29 | C28 | C27 | H8 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 0.7° | 0.0° |
| C29 | C28 | C27 | H7 | 179.3° | 180.0° |
| C6 | N12 | N11 | C10 | 0.4° | 0.0° |
| C6 | N12 | N11 | H20 | 179.6° | 180.0° |
| C22 | C25 | CL3 | C26 | 179.5° | 179.9° |
| C22 | C25 | C26 | C27 | 0.2° | 0.1° |
| C22 | C25 | C26 | H6 | 179.7° | 180.0° |
| C25 | C22 | C29 | H9 | 179.2° | 179.9° |
| C13 | C10 | N11 | N12 | 179.1° | 179.9° |
| C10 | C13 | H17 | H18 | 120.0° | 120.0° |
| C10 | C13 | H17 | H19 | 120.0° | 120.0° |
| C10 | C13 | H18 | H19 | 119.9° | 120.0° |
| C13 | C10 | N11 | H20 | 0.9° | 0.0° |
| C10 | N11 | N12 | H20 | 180.0° | 179.9° |
| N11 | C10 | C13 | H17 | 90.3° | 95.4° |
| N11 | C10 | C13 | H18 | 29.8° | 24.6° |
| N11 | C10 | C13 | H19 | 149.7° | 144.6° |
| C28 | C27 | C26 | C25 | 0.3° | 0.0° |
| C28 | C27 | C26 | H7 | 180.0° | 179.9° |
| C28 | C27 | C26 | H6 | 179.6° | 180.0° |
| C27 | C28 | C29 | H9 | 179.1° | 180.0° |
| CL3 | C25 | C26 | C27 | 179.7° | 180.0° |
| CL3 | C25 | C26 | H6 | 0.2° | 0.1° |
| C25 | C26 | C27 | H6 | 180.0° | 179.9° |
| C25 | C26 | C27 | H7 | 179.7° | 180.0° |
| C26 | C27 | C28 | H8 | 179.3° | 180.0° |
| H1 | C15 | H2 | H3 | 120.0° | 119.9° |
| H1 | C15 | C14 | H5 | 67.0° | 37.1° |
| H2 | C15 | C14 | H5 | 53.1° | 82.9° |
| H3 | C15 | C14 | H5 | 173.1° | 157.1° |
| H5 | C14 | C24 | H12 | 66.9° | 63.7° |
| H5 | C14 | C24 | H13 | 173.1° | 56.4° |
| H5 | C14 | C24 | H14 | 53.1° | 176.4° |
| H6 | C26 | C27 | H7 | 0.4° | 0.1° |
| H7 | C27 | C28 | H8 | 0.7° | 0.0° |
| H8 | C28 | C29 | H9 | 0.9° | 0.1° |
| H12 | C24 | H13 | H14 | 120.0° | 120.0° |
| H17 | C13 | H18 | H19 | 120.0° | 120.0° |
