AYZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F18 | C15 | sing | 1.40Å | 1.40Å | |
| F17 | C15 | sing | 1.40Å | 1.40Å | |
| C15 | O14 | sing | 1.43Å | 1.40Å | |
| C15 | F16 | sing | 1.40Å | 1.39Å | |
| O14 | C3 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.36Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C22 | sing | 1.51Å | 1.51Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | N7 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | N7 | sing | 1.40Å | 1.41Å | |
| C5 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| N7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C8 | C10 | sing | 1.47Å | 1.47Å | |
| O28 | C26 | doub | 1.21Å | 1.21Å | |
| C26 | O27 | sing | 1.34Å | 1.34Å | |
| C10 | N11 | sing | 1.35Å | 1.35Å | |
| C10 | O12 | doub | 1.22Å | 1.24Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| N11 | H10 | sing | 0.97Å | 1.00Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| O27 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F18 | C15 | F17 | 110.8° | 109.4° |
| F18 | C15 | O14 | 108.7° | 109.5° |
| F18 | C15 | F16 | 109.2° | 109.5° |
| F17 | C15 | O14 | 109.2° | 109.5° |
| F17 | C15 | F16 | 113.2° | 109.4° |
| O14 | C15 | F16 | 105.4° | 109.5° |
| C15 | O14 | C3 | 120.6° | 117.0° |
| O14 | C3 | C4 | 123.2° | 119.8° |
| O14 | C3 | C2 | 115.9° | 119.7° |
| C4 | C3 | C2 | 120.9° | 120.5° |
| C3 | C4 | C6 | 119.2° | 119.8° |
| C3 | C4 | H9 | 120.4° | 120.1° |
| C3 | C2 | C1 | 120.2° | 120.6° |
| C3 | C2 | H2 | 119.9° | 119.8° |
| C4 | C6 | C5 | 119.2° | 119.5° |
| C4 | C6 | N7 | 133.6° | 133.2° |
| C6 | C4 | H9 | 120.4° | 120.1° |
| C2 | C1 | C5 | 120.5° | 119.9° |
| C2 | C1 | H1 | 119.8° | 120.1° |
| C1 | C2 | H2 | 119.9° | 119.7° |
| C20 | C21 | C22 | 120.0° | 120.2° |
| C21 | C20 | C19 | 120.9° | 120.1° |
| C21 | C20 | H5 | 119.5° | 120.0° |
| C20 | C21 | H6 | 120.0° | 119.9° |
| C21 | C22 | C24 | 121.5° | 120.0° |
| C21 | C22 | C23 | 119.0° | 120.1° |
| C22 | C21 | H6 | 120.0° | 119.9° |
| C22 | C24 | C25 | 113.0° | 109.5° |
| C24 | C22 | C23 | 119.5° | 119.9° |
| C22 | C24 | H7 | 108.6° | 109.5° |
| C22 | C24 | H8 | 108.6° | 109.5° |
| C24 | C25 | C26 | 111.3° | 109.5° |
| C25 | C24 | H7 | 108.6° | 109.5° |
| C25 | C24 | H8 | 108.6° | 109.5° |
| C24 | C25 | H13 | 109.0° | 109.5° |
| C24 | C25 | H14 | 109.0° | 109.5° |
| C20 | C19 | C13 | 119.4° | 119.9° |
| C20 | C19 | H4 | 120.3° | 120.1° |
| C19 | C20 | H5 | 119.5° | 119.9° |
| C5 | C6 | N7 | 107.3° | 107.4° |
| C6 | C5 | C1 | 120.0° | 119.7° |
| C6 | C5 | C9 | 107.8° | 107.0° |
| C6 | N7 | C13 | 126.0° | 125.6° |
| C6 | N7 | C8 | 108.3° | 108.7° |
| C1 | C5 | C9 | 132.2° | 133.3° |
| C5 | C1 | H1 | 119.7° | 120.0° |
| C22 | C23 | C13 | 121.7° | 119.9° |
| C22 | C23 | H12 | 119.1° | 120.0° |
| C19 | C13 | C23 | 119.0° | 119.9° |
| C19 | C13 | N7 | 124.8° | 120.0° |
| C13 | C19 | H4 | 120.3° | 120.1° |
| C23 | C13 | N7 | 116.1° | 120.1° |
| C13 | C23 | H12 | 119.2° | 120.1° |
| C13 | N7 | C8 | 125.4° | 125.6° |
| C5 | C9 | C8 | 106.9° | 107.8° |
| C5 | C9 | H3 | 126.6° | 126.1° |
| N7 | C8 | C9 | 109.7° | 109.1° |
| N7 | C8 | C10 | 125.3° | 125.5° |
| C25 | C26 | O28 | 121.1° | 120.0° |
| C25 | C26 | O27 | 121.1° | 120.0° |
| C26 | C25 | H13 | 109.0° | 109.5° |
| C26 | C25 | H14 | 109.0° | 109.4° |
| C9 | C8 | C10 | 124.9° | 125.5° |
| C8 | C9 | H3 | 126.5° | 126.0° |
| C8 | C10 | N11 | 119.3° | 120.0° |
| C8 | C10 | O12 | 120.0° | 120.0° |
| O28 | C26 | O27 | 117.9° | 120.0° |
| C26 | O27 | H15 | 109.5° | 117.0° |
| N11 | C10 | O12 | 120.6° | 120.0° |
| C10 | N11 | H10 | 120.0° | 119.9° |
| C10 | N11 | H11 | 120.0° | 120.0° |
| H7 | C24 | H8 | 109.5° | 109.4° |
| H10 | N11 | H11 | 120.0° | 120.1° |
| H13 | C25 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F18 | C15 | F17 | O14 | 119.8° | 120.0° |
| F18 | C15 | F17 | F16 | 123.1° | 119.9° |
| F18 | C15 | O14 | F16 | 117.0° | 120.0° |
| F18 | C15 | O14 | C3 | 168.6° | 60.0° |
| F17 | C15 | O14 | F16 | 121.9° | 120.0° |
| F17 | C15 | O14 | C3 | 70.4° | 180.0° |
| C15 | O14 | C3 | C4 | 29.1° | 180.0° |
| C15 | O14 | C3 | C2 | 153.2° | 0.1° |
| F16 | C15 | O14 | C3 | 51.6° | 60.0° |
| O14 | C3 | C4 | C2 | 177.6° | 179.9° |
| O14 | C3 | C4 | C6 | 178.5° | 180.0° |
| O14 | C3 | C2 | C1 | 178.9° | 179.9° |
| O14 | C3 | C2 | H2 | 1.1° | 0.0° |
| O14 | C3 | C4 | H9 | 1.5° | 0.0° |
| C3 | C4 | C6 | H9 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 1.1° | 0.0° |
| C3 | C4 | C6 | C5 | 0.4° | 0.0° |
| C3 | C4 | C6 | N7 | 179.6° | 180.0° |
| C4 | C3 | C2 | H2 | 178.9° | 179.9° |
| C2 | C3 | C4 | C6 | 0.8° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C5 | 1.0° | 0.0° |
| C3 | C2 | C1 | H1 | 179.1° | 179.7° |
| C2 | C3 | C4 | H9 | 179.2° | 179.9° |
| C4 | C6 | C5 | N7 | 180.0° | 180.0° |
| C4 | C6 | C5 | C1 | 0.3° | 0.0° |
| C4 | C6 | N7 | C13 | 4.0° | 0.0° |
| C4 | C6 | C5 | C9 | 179.2° | 179.8° |
| C4 | C6 | N7 | C8 | 178.0° | 180.0° |
| C2 | C1 | C5 | C6 | 0.6° | 0.0° |
| C2 | C1 | C5 | H1 | 180.0° | 179.7° |
| C2 | C1 | C5 | C9 | 178.8° | 179.7° |
| C20 | C21 | C22 | H6 | 180.0° | 180.0° |
| C20 | C21 | C22 | C24 | 180.0° | 180.0° |
| C21 | C20 | C19 | H5 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 1.2° | 0.2° |
| C21 | C20 | C19 | C13 | 0.5° | 0.1° |
| C21 | C20 | C19 | H4 | 179.5° | 180.0° |
| C21 | C22 | C24 | C23 | 178.8° | 179.9° |
| C21 | C22 | C24 | C25 | 122.0° | 90.0° |
| C22 | C21 | C20 | C19 | 0.3° | 0.0° |
| C21 | C22 | C23 | C13 | 2.3° | 0.4° |
| C22 | C21 | C20 | H5 | 179.6° | 179.9° |
| C21 | C22 | C24 | H7 | 117.4° | 150.0° |
| C21 | C22 | C24 | H8 | 1.5° | 30.0° |
| C21 | C22 | C23 | H12 | 177.7° | 180.0° |
| C22 | C24 | C25 | H7 | 120.5° | 120.0° |
| C22 | C24 | C25 | H8 | 120.5° | 120.1° |
| C24 | C22 | C23 | C13 | 178.9° | 179.7° |
| C22 | C24 | C25 | C26 | 73.7° | 180.0° |
| C24 | C22 | C21 | H6 | 0.0° | 0.0° |
| C22 | C24 | H7 | H8 | 118.4° | 120.0° |
| C24 | C22 | C23 | H12 | 1.1° | 0.2° |
| C22 | C24 | C25 | H13 | 46.5° | 60.0° |
| C22 | C24 | C25 | H14 | 166.0° | 60.0° |
| C25 | C24 | C22 | C23 | 59.2° | 90.2° |
| C24 | C25 | C26 | H13 | 120.3° | 120.0° |
| C24 | C25 | C26 | H14 | 120.3° | 120.0° |
| C24 | C25 | C26 | O28 | 49.7° | 0.0° |
| C24 | C25 | C26 | O27 | 130.5° | 180.0° |
| C25 | C24 | H7 | H8 | 118.4° | 120.0° |
| C24 | C25 | H13 | H14 | 119.2° | 120.0° |
| C20 | C19 | C13 | H4 | 180.0° | 179.9° |
| C20 | C19 | C13 | C23 | 1.5° | 0.3° |
| C20 | C19 | C13 | N7 | 178.6° | 180.0° |
| C19 | C20 | C21 | H6 | 179.7° | 180.0° |
| C6 | C5 | C1 | C9 | 179.4° | 179.7° |
| C5 | C6 | N7 | C13 | 175.9° | 180.0° |
| C5 | C6 | N7 | C8 | 1.9° | 0.0° |
| C6 | C5 | C9 | C8 | 0.8° | 0.3° |
| C6 | C5 | C1 | H1 | 179.4° | 179.7° |
| C6 | C5 | C9 | H3 | 179.2° | 179.7° |
| C5 | C6 | C4 | H9 | 179.6° | 179.9° |
| N7 | C6 | C5 | C1 | 179.7° | 180.0° |
| C6 | N7 | C13 | C19 | 54.0° | 68.2° |
| C6 | N7 | C13 | C23 | 123.2° | 111.5° |
| C6 | N7 | C13 | C8 | 173.0° | 180.0° |
| N7 | C6 | C5 | C9 | 0.7° | 0.2° |
| C6 | N7 | C8 | C9 | 2.5° | 0.2° |
| C6 | N7 | C8 | C10 | 179.6° | 179.9° |
| N7 | C6 | C4 | H9 | 0.4° | 0.1° |
| C1 | C5 | C9 | C8 | 178.7° | 179.9° |
| C5 | C1 | C2 | H2 | 179.0° | 180.0° |
| C1 | C5 | C9 | H3 | 1.3° | 0.1° |
| C22 | C23 | C13 | C19 | 2.4° | 0.5° |
| C22 | C23 | C13 | H12 | 180.0° | 179.6° |
| C22 | C23 | C13 | N7 | 179.8° | 179.8° |
| C23 | C22 | C21 | H6 | 178.8° | 179.8° |
| C23 | C22 | C24 | H7 | 61.3° | 29.8° |
| C23 | C22 | C24 | H8 | 179.7° | 149.8° |
| C19 | C13 | C23 | N7 | 177.3° | 179.7° |
| C19 | C13 | N7 | C8 | 133.1° | 111.8° |
| C13 | C19 | C20 | H5 | 179.5° | 180.0° |
| C19 | C13 | C23 | H12 | 177.5° | 179.9° |
| C23 | C13 | N7 | C8 | 49.8° | 68.5° |
| C23 | C13 | C19 | H4 | 178.5° | 179.8° |
| C13 | N7 | C8 | C9 | 176.5° | 179.8° |
| C13 | N7 | C8 | C10 | 6.4° | 0.1° |
| N7 | C13 | C19 | H4 | 1.4° | 0.1° |
| N7 | C13 | C23 | H12 | 0.2° | 0.3° |
| C5 | C9 | C8 | N7 | 2.0° | 0.3° |
| C5 | C9 | C8 | H3 | 180.0° | 180.0° |
| C5 | C9 | C8 | C10 | 179.1° | 180.0° |
| C9 | C5 | C1 | H1 | 1.2° | 0.0° |
| N7 | C8 | C9 | C10 | 177.1° | 179.7° |
| N7 | C8 | C10 | N11 | 135.2° | 174.8° |
| N7 | C8 | C10 | O12 | 45.0° | 5.2° |
| N7 | C8 | C9 | H3 | 178.0° | 179.7° |
| C25 | C26 | O28 | O27 | 179.8° | 180.0° |
| C26 | C25 | C24 | H7 | 165.7° | 60.0° |
| C26 | C25 | C24 | H8 | 46.8° | 59.9° |
| C26 | C25 | H13 | H14 | 119.2° | 119.9° |
| C25 | C26 | O27 | H15 | 179.8° | 180.0° |
| C9 | C8 | C10 | N11 | 48.1° | 4.8° |
| C9 | C8 | C10 | O12 | 131.7° | 175.2° |
| C8 | C10 | N11 | O12 | 179.8° | 180.0° |
| C10 | C8 | C9 | H3 | 0.9° | 0.0° |
| C8 | C10 | N11 | H10 | 179.8° | 5.0° |
| C8 | C10 | N11 | H11 | 0.2° | 175.0° |
| O28 | C26 | C25 | H13 | 170.0° | 120.0° |
| O28 | C26 | C25 | H14 | 70.6° | 120.1° |
| O28 | C26 | O27 | H15 | 0.0° | 0.0° |
| O27 | C26 | C25 | H13 | 10.3° | 60.0° |
| O27 | C26 | C25 | H14 | 109.2° | 60.0° |
| C10 | N11 | H10 | H11 | 180.0° | 180.0° |
| O12 | C10 | N11 | H10 | 0.0° | 175.0° |
| O12 | C10 | N11 | H11 | 180.0° | 5.1° |
| H1 | C1 | C2 | H2 | 1.0° | 0.4° |
| H4 | C19 | C20 | H5 | 0.5° | 0.1° |
| H5 | C20 | C21 | H6 | 0.4° | 0.1° |
| H7 | C24 | C25 | H13 | 74.0° | 180.0° |
| H7 | C24 | C25 | H14 | 45.4° | 60.0° |
| H8 | C24 | C25 | H13 | 167.0° | 60.1° |
| H8 | C24 | C25 | H14 | 73.5° | 179.9° |
