3UY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | O17 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C20 | C9 | sing | 1.53Å | 1.55Å | |
| O17 | C10 | sing | 1.43Å | 1.43Å | |
| C12 | O13 | sing | 1.44Å | 1.44Å | |
| C12 | C11 | sing | 1.54Å | 1.55Å | |
| C10 | C9 | sing | 1.54Å | 1.55Å | |
| C10 | C11 | sing | 1.52Å | 1.54Å | |
| O8 | C9 | sing | 1.43Å | 1.43Å | |
| O8 | C5 | sing | 1.36Å | 1.38Å | |
| C9 | C21 | sing | 1.53Å | 1.56Å | |
| O13 | C14 | sing | 1.35Å | 1.36Å | |
| C11 | C4 | sing | 1.50Å | 1.52Å | |
| C11 | N15 | sing | 1.47Å | 1.45Å | |
| C5 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.42Å | Aromatic |
| C26 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.42Å | |
| C14 | N15 | doub | 1.30Å | 1.33Å | |
| C14 | N16 | sing | 1.37Å | 1.35Å | |
| C25 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | C22 | doub | 1.40Å | 1.42Å | Aromatic |
| C24 | N23 | doub | 1.32Å | 1.35Å | Aromatic |
| C22 | N23 | sing | 1.32Å | 1.35Å | Aromatic |
| C22 | F27 | sing | 1.35Å | 1.34Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| N16 | H7 | sing | 0.97Å | 1.00Å | |
| N16 | H8 | sing | 0.97Å | 1.00Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | O17 | 110.0° | 109.5° |
| C18 | C19 | C20 | 111.5° | 109.9° |
| C19 | C18 | H9 | 109.3° | 109.5° |
| C19 | C18 | H10 | 109.3° | 109.5° |
| C18 | C19 | H11 | 108.9° | 109.5° |
| C18 | C19 | H12 | 109.0° | 109.6° |
| C18 | O17 | C10 | 113.1° | 114.1° |
| O17 | C18 | H9 | 109.3° | 109.9° |
| O17 | C18 | H10 | 109.3° | 109.1° |
| C19 | C20 | C9 | 111.0° | 109.0° |
| C20 | C19 | H11 | 109.0° | 108.7° |
| C20 | C19 | H12 | 108.9° | 109.5° |
| C19 | C20 | H13 | 109.1° | 109.5° |
| C19 | C20 | H14 | 109.1° | 109.5° |
| C20 | C9 | C10 | 110.6° | 109.8° |
| C20 | C9 | O8 | 108.0° | 109.4° |
| C20 | C9 | C21 | 109.2° | 109.7° |
| C9 | C20 | H13 | 109.1° | 108.4° |
| C9 | C20 | H14 | 109.1° | 110.8° |
| O17 | C10 | C9 | 114.3° | 109.2° |
| O17 | C10 | C11 | 112.7° | 109.9° |
| O17 | C10 | H4 | 104.7° | 110.2° |
| O13 | C12 | C11 | 105.9° | 101.2° |
| C12 | O13 | C14 | 108.2° | 107.7° |
| O13 | C12 | H5 | 110.4° | 111.1° |
| O13 | C12 | H6 | 110.3° | 111.1° |
| C12 | C11 | C10 | 112.2° | 110.5° |
| C12 | C11 | C4 | 110.2° | 110.4° |
| C12 | C11 | N15 | 101.9° | 102.7° |
| C11 | C12 | H5 | 110.4° | 111.2° |
| C11 | C12 | H6 | 110.4° | 111.1° |
| C9 | C10 | C11 | 116.1° | 108.2° |
| C10 | C9 | O8 | 105.4° | 108.4° |
| C10 | C9 | C21 | 112.8° | 109.7° |
| C9 | C10 | H4 | 103.5° | 109.6° |
| C10 | C11 | C4 | 108.8° | 111.1° |
| C10 | C11 | N15 | 110.7° | 111.0° |
| C11 | C10 | H4 | 103.6° | 109.7° |
| C9 | O8 | C5 | 119.3° | 118.1° |
| O8 | C9 | C21 | 110.7° | 109.7° |
| O8 | C5 | C4 | 122.0° | 121.5° |
| O8 | C5 | C6 | 119.0° | 118.6° |
| C9 | C21 | H15 | 109.5° | 109.5° |
| C9 | C21 | H16 | 109.4° | 109.5° |
| C9 | C21 | H17 | 109.5° | 109.5° |
| O13 | C14 | N15 | 112.4° | 113.8° |
| O13 | C14 | N16 | 117.2° | 123.0° |
| C4 | C11 | N15 | 113.1° | 111.0° |
| C11 | C4 | C5 | 121.3° | 120.9° |
| C11 | C4 | C3 | 117.8° | 119.2° |
| C11 | N15 | C14 | 111.3° | 108.2° |
| C4 | C5 | C6 | 119.0° | 119.9° |
| C5 | C4 | C3 | 120.9° | 119.9° |
| C5 | C6 | C1 | 120.1° | 120.4° |
| C5 | C6 | H3 | 120.0° | 119.8° |
| C4 | C3 | C2 | 119.9° | 120.2° |
| C4 | C3 | H2 | 120.1° | 119.9° |
| C6 | C1 | C2 | 120.8° | 119.8° |
| C6 | C1 | H1 | 119.6° | 120.1° |
| C1 | C6 | H3 | 119.9° | 119.8° |
| C25 | C26 | C7 | 118.2° | 118.3° |
| C26 | C25 | C24 | 119.8° | 119.4° |
| C26 | C25 | H19 | 120.1° | 120.3° |
| C25 | C26 | H20 | 120.9° | 120.9° |
| C26 | C7 | C2 | 119.4° | 120.5° |
| C26 | C7 | C22 | 117.8° | 118.9° |
| C7 | C26 | H20 | 120.9° | 120.8° |
| C3 | C2 | C1 | 119.3° | 119.8° |
| C3 | C2 | C7 | 118.3° | 120.1° |
| C2 | C3 | H2 | 120.1° | 119.9° |
| C1 | C2 | C7 | 122.3° | 120.1° |
| C2 | C1 | H1 | 119.6° | 120.1° |
| C2 | C7 | C22 | 122.8° | 120.6° |
| N15 | C14 | N16 | 130.4° | 123.2° |
| C14 | N16 | H7 | 120.0° | 120.1° |
| C14 | N16 | H8 | 120.0° | 120.0° |
| C25 | C24 | N23 | 121.6° | 121.0° |
| C25 | C24 | H18 | 119.2° | 119.5° |
| C24 | C25 | H19 | 120.1° | 120.3° |
| C7 | C22 | N23 | 123.4° | 120.5° |
| C7 | C22 | F27 | 120.3° | 119.7° |
| C24 | N23 | C22 | 119.2° | 121.9° |
| N23 | C24 | H18 | 119.2° | 119.5° |
| N23 | C22 | F27 | 116.2° | 119.7° |
| H5 | C12 | H6 | 109.5° | 110.9° |
| H7 | N16 | H8 | 120.0° | 120.0° |
| H9 | C18 | H10 | 109.5° | 109.4° |
| H11 | C19 | H12 | 109.5° | 109.6° |
| H13 | C20 | H14 | 109.5° | 109.6° |
| H15 | C21 | H16 | 109.5° | 109.5° |
| H15 | C21 | H17 | 109.5° | 109.4° |
| H16 | C21 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | O17 | H9 | 120.1° | 120.3° |
| C19 | C18 | O17 | H10 | 120.1° | 119.8° |
| C18 | C19 | C20 | H11 | 120.3° | 119.9° |
| C18 | C19 | C20 | H12 | 120.3° | 120.4° |
| C18 | C19 | C20 | C9 | 51.1° | 55.5° |
| C19 | C18 | O17 | C10 | 60.0° | 61.3° |
| C19 | C18 | H9 | H10 | 119.7° | 120.1° |
| C18 | C19 | H11 | H12 | 119.1° | 120.2° |
| C18 | C19 | C20 | H13 | 171.3° | 62.9° |
| C18 | C19 | C20 | H14 | 69.1° | 177.0° |
| O17 | C18 | C19 | C20 | 57.1° | 57.0° |
| C18 | O17 | C10 | C9 | 57.6° | 61.3° |
| C18 | O17 | C10 | C11 | 166.9° | 179.9° |
| C18 | O17 | C10 | H4 | 55.0° | 59.1° |
| O17 | C18 | H9 | H10 | 119.8° | 119.7° |
| O17 | C18 | C19 | H11 | 63.2° | 62.4° |
| O17 | C18 | C19 | H12 | 177.4° | 177.4° |
| C19 | C20 | C9 | H13 | 120.2° | 119.1° |
| C19 | C20 | C9 | H14 | 120.2° | 120.6° |
| C19 | C20 | C9 | C10 | 46.2° | 55.6° |
| C19 | C20 | C9 | O8 | 161.1° | 174.5° |
| C19 | C20 | C9 | C21 | 78.5° | 65.1° |
| C20 | C19 | C18 | H9 | 63.0° | 177.5° |
| C20 | C19 | C18 | H10 | 177.2° | 62.5° |
| C20 | C19 | H11 | H12 | 119.1° | 119.6° |
| C19 | C20 | H13 | H14 | 119.3° | 120.2° |
| C20 | C9 | C10 | O17 | 49.6° | 57.3° |
| C20 | C9 | C10 | O8 | 116.5° | 119.5° |
| C20 | C9 | C10 | C21 | 122.6° | 120.7° |
| C20 | C9 | C10 | C11 | 176.5° | 176.9° |
| C20 | C9 | O8 | C21 | 119.5° | 120.4° |
| C20 | C9 | O8 | C5 | 167.2° | 169.6° |
| C20 | C9 | C10 | H4 | 63.7° | 63.5° |
| C9 | C20 | C19 | H11 | 69.2° | 64.4° |
| C9 | C20 | C19 | H12 | 171.4° | 176.0° |
| C9 | C20 | H13 | H14 | 119.3° | 121.1° |
| C20 | C9 | C21 | H15 | 180.0° | 179.7° |
| C20 | C9 | C21 | H16 | 60.0° | 59.8° |
| C20 | C9 | C21 | H17 | 60.0° | 60.3° |
| O17 | C10 | C11 | C12 | 63.4° | 71.1° |
| O17 | C10 | C9 | C11 | 133.9° | 119.6° |
| O17 | C10 | C9 | H4 | 113.3° | 120.8° |
| O17 | C10 | C11 | H4 | 112.6° | 121.3° |
| O17 | C10 | C9 | O8 | 166.1° | 176.8° |
| O17 | C10 | C9 | C21 | 73.0° | 63.4° |
| O17 | C10 | C11 | C4 | 174.4° | 166.1° |
| O17 | C10 | C11 | N15 | 49.6° | 42.2° |
| C10 | O17 | C18 | H9 | 60.0° | 178.4° |
| C10 | O17 | C18 | H10 | 179.9° | 58.5° |
| O13 | C12 | C11 | H5 | 119.4° | 118.0° |
| O13 | C12 | C11 | H6 | 119.4° | 118.0° |
| O13 | C12 | C11 | C10 | 117.8° | 141.3° |
| O13 | C12 | C11 | C4 | 120.8° | 95.5° |
| O13 | C12 | C11 | N15 | 0.5° | 22.9° |
| C12 | O13 | C14 | N15 | 6.5° | 16.9° |
| C12 | O13 | C14 | N16 | 175.6° | 163.1° |
| O13 | C12 | H5 | H6 | 121.6° | 124.0° |
| C12 | C11 | C10 | C9 | 161.9° | 169.7° |
| C12 | C11 | C10 | C4 | 122.2° | 122.8° |
| C12 | C11 | C10 | N15 | 113.0° | 113.3° |
| C11 | C12 | O13 | C14 | 4.0° | 24.1° |
| C12 | C11 | C4 | N15 | 113.3° | 113.2° |
| C12 | C11 | C4 | C5 | 131.1° | 139.9° |
| C12 | C11 | C4 | C3 | 47.0° | 40.3° |
| C12 | C11 | N15 | C14 | 3.3° | 14.6° |
| C12 | C11 | C10 | H4 | 49.2° | 50.2° |
| C11 | C12 | H5 | H6 | 121.7° | 124.1° |
| C9 | C10 | C11 | H4 | 112.8° | 119.5° |
| C10 | C9 | O8 | C21 | 122.2° | 119.8° |
| C10 | C9 | O8 | C5 | 48.9° | 49.9° |
| C9 | C10 | C11 | C4 | 39.7° | 46.9° |
| C9 | C10 | C11 | N15 | 85.1° | 77.0° |
| C10 | C9 | C20 | H13 | 166.5° | 63.5° |
| C10 | C9 | C20 | H14 | 74.0° | 176.3° |
| C10 | C9 | C21 | H15 | 56.6° | 58.9° |
| C10 | C9 | C21 | H16 | 63.4° | 61.0° |
| C10 | C9 | C21 | H17 | 176.6° | 178.9° |
| C11 | C10 | C9 | O8 | 60.0° | 63.6° |
| C11 | C10 | C9 | C21 | 60.9° | 56.2° |
| C10 | C11 | C4 | N15 | 123.4° | 124.0° |
| C10 | C11 | C4 | C5 | 7.8° | 17.1° |
| C10 | C11 | C4 | C3 | 170.4° | 163.2° |
| C10 | C11 | N15 | C14 | 122.7° | 132.7° |
| C10 | C11 | C12 | H5 | 1.6° | 100.7° |
| C10 | C11 | C12 | H6 | 122.8° | 23.3° |
| C9 | O8 | C5 | C4 | 20.9° | 18.5° |
| C9 | O8 | C5 | C6 | 158.3° | 162.2° |
| O8 | C9 | C10 | H4 | 52.8° | 56.0° |
| O8 | C9 | C20 | H13 | 78.7° | 55.4° |
| O8 | C9 | C20 | H14 | 40.9° | 64.9° |
| O8 | C9 | C21 | H15 | 61.2° | 60.0° |
| O8 | C9 | C21 | H16 | 178.8° | 180.0° |
| O8 | C9 | C21 | H17 | 58.8° | 60.0° |
| C5 | O8 | C9 | C21 | 73.4° | 69.9° |
| O8 | C5 | C4 | C11 | 2.6° | 0.8° |
| O8 | C5 | C4 | C6 | 179.2° | 179.4° |
| O8 | C5 | C4 | C3 | 179.3° | 179.4° |
| O8 | C5 | C6 | C1 | 179.2° | 179.7° |
| O8 | C5 | C6 | H3 | 0.8° | 0.8° |
| C21 | C9 | C10 | H4 | 173.7° | 175.7° |
| C21 | C9 | C20 | H13 | 41.7° | 175.8° |
| C21 | C9 | C20 | H14 | 161.3° | 55.5° |
| C9 | C21 | H15 | H16 | 120.0° | 120.0° |
| C9 | C21 | H15 | H17 | 120.0° | 120.0° |
| C9 | C21 | H16 | H17 | 120.0° | 120.0° |
| O13 | C14 | N15 | C11 | 6.3° | 0.5° |
| O13 | C14 | N15 | N16 | 177.5° | 180.0° |
| C14 | O13 | C12 | H5 | 123.5° | 142.2° |
| C14 | O13 | C12 | H6 | 115.4° | 93.8° |
| O13 | C14 | N16 | H7 | 0.0° | 0.1° |
| O13 | C14 | N16 | H8 | 180.0° | 180.0° |
| C11 | C4 | C5 | C3 | 178.1° | 179.8° |
| C11 | C4 | C5 | C6 | 178.2° | 179.8° |
| C11 | C4 | C3 | C2 | 178.9° | 179.7° |
| C4 | C11 | N15 | C14 | 114.9° | 103.3° |
| C11 | C4 | C3 | H2 | 1.1° | 0.4° |
| C4 | C11 | C10 | H4 | 73.0° | 72.6° |
| C4 | C11 | C12 | H5 | 119.8° | 22.5° |
| C4 | C11 | C12 | H6 | 1.4° | 146.5° |
| N15 | C11 | C4 | C5 | 115.6° | 106.9° |
| N15 | C11 | C4 | C3 | 66.3° | 72.9° |
| C11 | N15 | C14 | N16 | 176.2° | 179.5° |
| N15 | C11 | C10 | H4 | 162.2° | 163.5° |
| N15 | C11 | C12 | H5 | 119.9° | 140.9° |
| N15 | C11 | C12 | H6 | 118.9° | 95.1° |
| C4 | C5 | C6 | C1 | 0.0° | 0.3° |
| C5 | C4 | C3 | C2 | 0.7° | 0.1° |
| C5 | C4 | C3 | H2 | 179.3° | 179.9° |
| C4 | C5 | C6 | H3 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 0.2° | 0.1° |
| C5 | C6 | C1 | H3 | 180.0° | 179.5° |
| C5 | C6 | C1 | C2 | 0.3° | 0.5° |
| C5 | C6 | C1 | H1 | 179.7° | 179.7° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.0° | 0.1° |
| C4 | C3 | C2 | C7 | 178.9° | 179.9° |
| C6 | C1 | C2 | C3 | 0.9° | 0.3° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C7 | 178.6° | 179.7° |
| C25 | C26 | C7 | H20 | 180.0° | 179.4° |
| C25 | C26 | C7 | C2 | 178.6° | 179.7° |
| C26 | C25 | C24 | H19 | 180.0° | 179.7° |
| C25 | C26 | C7 | C22 | 1.0° | 0.5° |
| C26 | C25 | C24 | N23 | 0.3° | 0.3° |
| C26 | C25 | C24 | H18 | 179.7° | 179.8° |
| C26 | C7 | C2 | C3 | 118.4° | 129.7° |
| C26 | C7 | C2 | C1 | 59.3° | 50.3° |
| C26 | C7 | C2 | C22 | 177.5° | 179.8° |
| C7 | C26 | C25 | C24 | 0.9° | 0.6° |
| C26 | C7 | C22 | N23 | 0.1° | 0.3° |
| C26 | C7 | C22 | F27 | 178.9° | 179.7° |
| C7 | C26 | C25 | H19 | 179.2° | 179.7° |
| C3 | C2 | C1 | C7 | 177.7° | 180.0° |
| C3 | C2 | C7 | C22 | 59.1° | 50.1° |
| C3 | C2 | C1 | H1 | 179.1° | 179.9° |
| C1 | C2 | C7 | C22 | 123.2° | 129.9° |
| C1 | C2 | C3 | H2 | 179.0° | 180.0° |
| C2 | C1 | C6 | H3 | 179.7° | 180.0° |
| C2 | C7 | C22 | N23 | 177.6° | 180.0° |
| C2 | C7 | C22 | F27 | 1.4° | 0.1° |
| C7 | C2 | C1 | H1 | 1.4° | 0.1° |
| C7 | C2 | C3 | H2 | 1.1° | 0.0° |
| C2 | C7 | C26 | H20 | 1.3° | 0.3° |
| N15 | C14 | N16 | H7 | 177.4° | 179.9° |
| N15 | C14 | N16 | H8 | 2.6° | 0.0° |
| C14 | N16 | H7 | H8 | 180.0° | 179.9° |
| C25 | C24 | N23 | H18 | 180.0° | 179.9° |
| C25 | C24 | N23 | C22 | 1.2° | 0.0° |
| C24 | C25 | C26 | H20 | 179.1° | 180.0° |
| C7 | C22 | N23 | C24 | 1.1° | 0.0° |
| C7 | C22 | N23 | F27 | 179.0° | 179.9° |
| C22 | C7 | C26 | H20 | 179.0° | 180.0° |
| C24 | N23 | C22 | F27 | 179.9° | 179.9° |
| N23 | C24 | C25 | H19 | 179.7° | 180.0° |
| C22 | N23 | C24 | H18 | 178.8° | 180.0° |
| H1 | C1 | C6 | H3 | 0.4° | 0.3° |
| H9 | C18 | C19 | H11 | 176.7° | 58.1° |
| H9 | C18 | C19 | H12 | 57.3° | 62.1° |
| H10 | C18 | C19 | H11 | 56.9° | 178.1° |
| H10 | C18 | C19 | H12 | 62.5° | 57.9° |
| H11 | C19 | C20 | H13 | 51.0° | 177.3° |
| H11 | C19 | C20 | H14 | 170.6° | 57.1° |
| H12 | C19 | C20 | H13 | 68.3° | 57.6° |
| H12 | C19 | C20 | H14 | 51.2° | 62.6° |
| H15 | C21 | H16 | H17 | 120.0° | 120.0° |
| H18 | C24 | C25 | H19 | 0.3° | 0.0° |
| H19 | C25 | C26 | H20 | 0.9° | 0.3° |
