A1EKX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O33 | C30 | doub | 1.22Å | 1.19Å | |
| C30 | O31 | sing | 1.35Å | 1.42Å | |
| C30 | C29 | sing | 1.46Å | 1.44Å | |
| O31 | C32 | sing | 1.45Å | 1.41Å | |
| C29 | C28 | doub | 1.38Å | 1.58Å | Aromatic |
| C29 | N34 | sing | 1.38Å | 1.55Å | Aromatic |
| C28 | C27 | sing | 1.40Å | 1.31Å | Aromatic |
| N34 | C35 | sing | 1.36Å | 1.32Å | Aromatic |
| C35 | C27 | doub | 1.36Å | 1.63Å | Aromatic |
| C27 | O26 | sing | 1.36Å | 1.47Å | |
| O26 | C25 | sing | 1.36Å | 1.44Å | |
| C25 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.41Å | |
| C2 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | O7 | sing | 1.35Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| O7 | C8 | sing | 1.35Å | 1.31Å | Aromatic |
| C8 | C24 | doub | 1.35Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.54Å | |
| C24 | C5 | sing | 1.46Å | 1.48Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.37Å | 1.42Å | Aromatic |
| C9 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.42Å | |
| C17 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| O18 | C19 | sing | 1.43Å | 1.40Å | |
| F21 | C19 | sing | 1.40Å | 1.36Å | |
| F20 | C19 | sing | 1.40Å | 1.37Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | O12 | sing | 1.36Å | 1.42Å | |
| O12 | C13 | sing | 1.43Å | 1.41Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | C16 | sing | 1.51Å | 1.39Å | |
| C14 | C15 | doub | 1.31Å | 1.39Å | |
| C16 | C15 | sing | 1.51Å | 1.39Å | |
| C32 | H2 | sing | 1.09Å | 1.10Å | |
| C32 | H1 | sing | 1.09Å | 1.10Å | |
| C32 | H3 | sing | 1.09Å | 1.10Å | |
| C28 | H4 | sing | 1.08Å | 1.08Å | |
| N34 | H5 | sing | 0.97Å | 1.00Å | |
| C35 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O33 | C30 | O31 | 119.2° | 120.0° |
| O33 | C30 | C29 | 120.7° | 120.0° |
| O31 | C30 | C29 | 120.1° | 120.0° |
| C30 | O31 | C32 | 115.1° | 117.0° |
| C30 | C29 | C28 | 112.4° | 126.2° |
| C30 | C29 | N34 | 111.2° | 126.2° |
| O31 | C32 | H2 | 109.5° | 109.5° |
| O31 | C32 | H1 | 109.5° | 109.5° |
| O31 | C32 | H3 | 109.4° | 109.5° |
| C28 | C29 | N34 | 105.4° | 107.6° |
| C29 | C28 | C27 | 106.9° | 107.1° |
| C29 | C28 | H4 | 126.6° | 126.4° |
| C29 | N34 | C35 | 105.1° | 108.7° |
| C29 | N34 | H5 | 127.5° | 125.7° |
| C28 | C27 | C35 | 104.3° | 107.8° |
| C28 | C27 | O26 | 112.0° | 126.1° |
| C27 | C28 | H4 | 126.6° | 126.5° |
| N34 | C35 | C27 | 108.2° | 108.8° |
| C35 | N34 | H5 | 127.4° | 125.6° |
| N34 | C35 | H6 | 125.9° | 125.6° |
| C35 | C27 | O26 | 110.3° | 126.1° |
| C27 | C35 | H6 | 125.9° | 125.6° |
| C27 | O26 | C25 | 112.1° | 118.0° |
| O26 | C25 | C2 | 122.3° | 120.1° |
| O26 | C25 | C6 | 119.2° | 120.1° |
| C2 | C25 | C6 | 118.5° | 119.7° |
| C25 | C2 | O1 | 121.1° | 119.7° |
| C25 | C2 | C3 | 120.1° | 120.5° |
| C25 | C6 | O7 | 129.1° | 133.2° |
| C25 | C6 | C5 | 121.7° | 119.2° |
| O1 | C2 | C3 | 118.9° | 119.8° |
| C2 | O1 | H7 | 109.5° | 114.0° |
| C2 | C3 | C4 | 120.9° | 120.5° |
| C2 | C3 | H10 | 119.6° | 119.8° |
| O7 | C6 | C5 | 109.2° | 107.6° |
| C6 | O7 | C8 | 111.5° | 110.9° |
| C6 | C5 | C24 | 104.9° | 105.6° |
| C6 | C5 | C4 | 119.4° | 120.2° |
| O7 | C8 | C24 | 109.7° | 109.8° |
| O7 | C8 | C9 | 121.9° | 125.1° |
| C24 | C8 | C9 | 128.4° | 125.1° |
| C8 | C24 | C5 | 104.6° | 106.2° |
| C8 | C24 | H8 | 127.7° | 126.9° |
| C8 | C9 | C23 | 123.9° | 120.1° |
| C8 | C9 | C10 | 115.9° | 120.1° |
| C24 | C5 | C4 | 135.6° | 134.1° |
| C5 | C24 | H8 | 127.7° | 127.0° |
| C5 | C4 | C3 | 119.4° | 119.9° |
| C5 | C4 | H9 | 120.3° | 120.0° |
| C3 | C4 | H9 | 120.3° | 120.1° |
| C4 | C3 | H10 | 119.5° | 119.8° |
| C23 | C9 | C10 | 120.1° | 119.9° |
| C9 | C23 | C22 | 119.6° | 120.0° |
| C9 | C23 | H11 | 120.2° | 120.0° |
| C9 | C10 | C11 | 120.4° | 119.9° |
| C9 | C10 | H14 | 119.8° | 120.1° |
| C23 | C22 | C17 | 120.2° | 120.2° |
| C22 | C23 | H11 | 120.2° | 120.0° |
| C23 | C22 | H12 | 119.9° | 119.9° |
| C22 | C17 | O18 | 123.0° | 119.9° |
| C22 | C17 | C11 | 119.4° | 120.1° |
| C17 | C22 | H12 | 119.9° | 120.0° |
| O18 | C17 | C11 | 117.6° | 120.0° |
| C17 | O18 | C19 | 118.6° | 117.0° |
| C17 | C11 | C10 | 120.3° | 120.0° |
| C17 | C11 | O12 | 121.4° | 119.9° |
| O18 | C19 | F21 | 109.3° | 109.4° |
| O18 | C19 | F20 | 111.0° | 109.5° |
| O18 | C19 | H13 | 108.4° | 109.5° |
| F21 | C19 | F20 | 110.3° | 109.5° |
| F21 | C19 | H13 | 108.9° | 109.5° |
| F20 | C19 | H13 | 108.8° | 109.5° |
| C10 | C11 | O12 | 118.3° | 120.0° |
| C11 | C10 | H14 | 119.8° | 120.1° |
| C11 | O12 | C13 | 111.7° | 117.0° |
| O12 | C13 | C14 | 107.1° | 109.4° |
| O12 | C13 | H15 | 110.1° | 109.4° |
| O12 | C13 | H16 | 110.1° | 109.5° |
| C13 | C14 | C16 | 150.5° | 147.9° |
| C13 | C14 | C15 | 149.2° | 147.9° |
| C14 | C13 | H15 | 110.0° | 109.5° |
| C14 | C13 | H16 | 110.0° | 109.5° |
| C16 | C14 | C15 | 60.3° | 64.2° |
| C14 | C16 | C15 | 59.7° | 51.6° |
| C14 | C16 | H18 | 120.1° | 118.5° |
| C14 | C16 | H19 | 120.0° | 118.4° |
| C14 | C15 | C16 | 60.0° | 64.2° |
| C14 | C15 | H20 | 150.0° | 147.9° |
| C15 | C16 | H18 | 120.0° | 118.6° |
| C15 | C16 | H19 | 120.1° | 118.2° |
| C16 | C15 | H20 | 150.0° | 147.9° |
| H2 | C32 | H1 | 109.5° | 109.5° |
| H2 | C32 | H3 | 109.5° | 109.4° |
| H1 | C32 | H3 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 116.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O33 | C30 | O31 | C29 | 179.2° | 179.7° |
| O33 | C30 | O31 | C32 | 14.7° | 0.0° |
| O33 | C30 | C29 | C28 | 109.0° | 0.0° |
| O33 | C30 | C29 | N34 | 8.8° | 179.7° |
| O31 | C30 | C29 | C28 | 71.8° | 179.7° |
| O31 | C30 | C29 | N34 | 170.4° | 0.6° |
| C30 | O31 | C32 | H2 | 180.0° | 60.0° |
| C30 | O31 | C32 | H1 | 60.0° | 60.0° |
| C30 | O31 | C32 | H3 | 60.0° | 180.0° |
| C29 | C30 | O31 | C32 | 166.1° | 179.7° |
| C30 | C29 | C28 | N34 | 121.2° | 179.7° |
| C30 | C29 | C28 | C27 | 107.4° | 179.9° |
| C30 | C29 | N34 | C35 | 130.6° | 179.9° |
| C30 | C29 | C28 | H4 | 72.6° | 0.0° |
| C30 | C29 | N34 | H5 | 49.4° | 0.0° |
| O31 | C32 | H2 | H1 | 120.0° | 120.0° |
| O31 | C32 | H2 | H3 | 120.0° | 120.0° |
| O31 | C32 | H1 | H3 | 120.0° | 120.1° |
| C29 | C28 | C27 | H4 | 180.0° | 180.0° |
| C28 | C29 | N34 | C35 | 8.6° | 0.2° |
| C29 | C28 | C27 | C35 | 26.4° | 0.1° |
| C29 | C28 | C27 | O26 | 92.9° | 179.9° |
| C28 | C29 | N34 | H5 | 171.4° | 179.7° |
| N34 | C29 | C28 | C27 | 13.9° | 0.2° |
| C29 | N34 | C35 | H5 | 180.0° | 179.9° |
| C29 | N34 | C35 | C27 | 23.9° | 0.1° |
| N34 | C29 | C28 | H4 | 166.1° | 179.8° |
| C29 | N34 | C35 | H6 | 156.1° | 180.0° |
| C28 | C27 | C35 | N34 | 34.4° | 0.0° |
| C28 | C27 | C35 | O26 | 120.4° | 179.9° |
| C28 | C27 | O26 | C25 | 75.9° | 180.0° |
| C28 | C27 | C35 | H6 | 145.5° | 179.9° |
| N34 | C35 | C27 | H6 | 180.0° | 179.9° |
| N34 | C35 | C27 | O26 | 86.0° | 179.9° |
| C35 | C27 | O26 | C25 | 168.4° | 0.1° |
| C35 | C27 | C28 | H4 | 153.6° | 179.8° |
| C27 | C35 | N34 | H5 | 156.1° | 179.8° |
| C27 | O26 | C25 | C2 | 107.4° | 90.0° |
| C27 | O26 | C25 | C6 | 72.6° | 90.3° |
| O26 | C27 | C28 | H4 | 87.1° | 0.1° |
| O26 | C27 | C35 | H6 | 94.1° | 0.1° |
| O26 | C25 | C2 | C6 | 180.0° | 179.7° |
| O26 | C25 | C2 | O1 | 0.3° | 0.1° |
| O26 | C25 | C2 | C3 | 179.5° | 180.0° |
| O26 | C25 | C6 | O7 | 0.2° | 0.0° |
| O26 | C25 | C6 | C5 | 179.3° | 180.0° |
| C25 | C2 | O1 | C3 | 179.8° | 180.0° |
| C2 | C25 | C6 | O7 | 179.8° | 179.7° |
| C2 | C25 | C6 | C5 | 0.7° | 0.3° |
| C25 | C2 | C3 | C4 | 0.3° | 0.0° |
| C25 | C2 | O1 | H7 | 180.0° | 90.0° |
| C25 | C2 | C3 | H10 | 179.7° | 180.0° |
| C6 | C25 | C2 | O1 | 179.7° | 179.8° |
| C6 | C25 | C2 | C3 | 0.5° | 0.3° |
| C25 | C6 | O7 | C5 | 179.2° | 180.0° |
| C25 | C6 | O7 | C8 | 178.5° | 180.0° |
| C25 | C6 | C5 | C24 | 179.5° | 180.0° |
| C25 | C6 | C5 | C4 | 0.7° | 0.0° |
| O1 | C2 | C3 | C4 | 180.0° | 179.9° |
| O1 | C2 | C3 | H10 | 0.1° | 0.1° |
| C2 | C3 | C4 | C5 | 0.2° | 0.3° |
| C2 | C3 | C4 | H10 | 180.0° | 180.0° |
| C3 | C2 | O1 | H7 | 0.2° | 90.0° |
| C2 | C3 | C4 | H9 | 179.8° | 180.0° |
| C6 | O7 | C8 | C24 | 1.4° | 0.0° |
| C6 | O7 | C8 | C9 | 178.1° | 180.0° |
| O7 | C6 | C5 | C24 | 0.2° | 0.0° |
| O7 | C6 | C5 | C4 | 180.0° | 180.0° |
| C5 | C6 | O7 | C8 | 0.7° | 0.0° |
| C6 | C5 | C24 | C8 | 0.9° | 0.0° |
| C6 | C5 | C24 | C4 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.3° |
| C6 | C5 | C24 | H8 | 179.0° | 179.9° |
| C6 | C5 | C4 | H9 | 179.6° | 179.9° |
| O7 | C8 | C24 | C9 | 176.5° | 179.9° |
| O7 | C8 | C24 | C5 | 1.4° | 0.0° |
| O7 | C8 | C9 | C23 | 178.8° | 179.9° |
| O7 | C8 | C9 | C10 | 2.0° | 0.2° |
| O7 | C8 | C24 | H8 | 178.6° | 179.9° |
| C8 | C24 | C5 | H8 | 180.0° | 179.9° |
| C8 | C24 | C5 | C4 | 179.2° | 180.0° |
| C24 | C8 | C9 | C23 | 2.7° | 0.0° |
| C24 | C8 | C9 | C10 | 174.1° | 179.7° |
| C9 | C8 | C24 | C5 | 177.9° | 180.0° |
| C8 | C9 | C23 | C10 | 176.7° | 179.7° |
| C8 | C9 | C23 | C22 | 178.5° | 180.0° |
| C8 | C9 | C10 | C11 | 178.7° | 179.7° |
| C9 | C8 | C24 | H8 | 2.1° | 0.0° |
| C8 | C9 | C23 | H11 | 1.5° | 0.0° |
| C8 | C9 | C10 | H14 | 1.3° | 0.0° |
| C24 | C5 | C4 | C3 | 179.8° | 179.7° |
| C24 | C5 | C4 | H9 | 0.2° | 0.1° |
| C5 | C4 | C3 | H9 | 180.0° | 179.7° |
| C4 | C5 | C24 | H8 | 0.8° | 0.1° |
| C5 | C4 | C3 | H10 | 179.8° | 179.7° |
| C9 | C23 | C22 | H11 | 180.0° | 180.0° |
| C9 | C23 | C22 | C17 | 0.7° | 0.0° |
| C23 | C9 | C10 | C11 | 1.8° | 0.5° |
| C9 | C23 | C22 | H12 | 179.3° | 180.0° |
| C23 | C9 | C10 | H14 | 178.2° | 179.7° |
| C10 | C9 | C23 | C22 | 1.8° | 0.3° |
| C9 | C10 | C11 | C17 | 0.7° | 0.5° |
| C9 | C10 | C11 | H14 | 180.0° | 179.7° |
| C9 | C10 | C11 | O12 | 178.9° | 179.7° |
| C10 | C9 | C23 | H11 | 178.2° | 179.7° |
| C23 | C22 | C17 | H12 | 180.0° | 180.0° |
| C23 | C22 | C17 | O18 | 179.2° | 180.0° |
| C23 | C22 | C17 | C11 | 0.4° | 0.0° |
| C22 | C17 | O18 | C11 | 178.8° | 180.0° |
| C22 | C17 | O18 | C19 | 20.1° | 0.0° |
| C22 | C17 | C11 | C10 | 0.4° | 0.3° |
| C22 | C17 | C11 | O12 | 180.0° | 180.0° |
| C17 | C22 | C23 | H11 | 179.3° | 180.0° |
| C17 | O18 | C19 | F21 | 76.7° | 60.1° |
| C17 | O18 | C19 | F20 | 45.2° | 59.9° |
| O18 | C17 | C11 | C10 | 179.2° | 179.7° |
| O18 | C17 | C11 | O12 | 1.1° | 0.0° |
| O18 | C17 | C22 | H12 | 0.8° | 0.0° |
| C17 | O18 | C19 | H13 | 164.7° | 180.0° |
| C11 | C17 | O18 | C19 | 161.1° | 180.0° |
| C17 | C11 | C10 | O12 | 179.7° | 179.8° |
| C17 | C11 | O12 | C13 | 159.7° | 180.0° |
| C11 | C17 | C22 | H12 | 179.6° | 180.0° |
| C17 | C11 | C10 | H14 | 179.3° | 179.7° |
| O18 | C19 | F21 | F20 | 122.3° | 120.0° |
| O18 | C19 | F21 | H13 | 118.3° | 119.9° |
| O18 | C19 | F20 | H13 | 119.2° | 120.0° |
| F21 | C19 | F20 | H13 | 119.5° | 120.0° |
| C10 | C11 | O12 | C13 | 19.9° | 0.3° |
| C11 | O12 | C13 | C14 | 153.2° | 180.0° |
| O12 | C11 | C10 | H14 | 1.1° | 0.0° |
| C11 | O12 | C13 | H15 | 33.6° | 60.0° |
| C11 | O12 | C13 | H16 | 87.2° | 60.0° |
| O12 | C13 | C14 | H15 | 119.6° | 120.0° |
| O12 | C13 | C14 | H16 | 119.7° | 120.0° |
| O12 | C13 | C14 | C16 | 149.7° | 179.9° |
| O12 | C13 | C14 | C15 | 30.3° | 0.4° |
| O12 | C13 | H15 | H16 | 121.2° | 120.0° |
| C13 | C14 | C16 | C15 | 180.0° | 179.8° |
| C14 | C13 | H15 | H16 | 121.0° | 120.1° |
| C13 | C14 | C16 | H18 | 70.6° | 74.8° |
| C13 | C14 | C16 | H19 | 70.5° | 74.9° |
| C13 | C14 | C15 | H20 | 0.0° | 0.1° |
| C14 | C16 | C15 | H18 | 109.4° | 105.1° |
| C14 | C16 | C15 | H19 | 109.4° | 105.2° |
| C16 | C14 | C13 | H15 | 90.7° | 59.9° |
| C16 | C14 | C13 | H16 | 30.0° | 60.1° |
| C14 | C16 | H18 | H19 | 144.9° | 150.4° |
| C16 | C14 | C15 | H20 | 180.0° | 179.7° |
| C15 | C14 | C13 | H15 | 89.4° | 120.3° |
| C15 | C14 | C13 | H16 | 149.9° | 119.6° |
| C15 | C16 | H18 | H19 | 144.9° | 150.3° |
| H2 | C32 | H1 | H3 | 120.0° | 120.0° |
| H5 | N34 | C35 | H6 | 23.9° | 0.1° |
| H9 | C4 | C3 | H10 | 0.2° | 0.0° |
| H11 | C23 | C22 | H12 | 0.7° | 0.0° |
| H18 | C16 | C15 | H20 | 70.6° | 75.2° |
| H19 | C16 | C15 | H20 | 70.6° | 74.5° |
