52Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.44Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.42Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| F20 | C10 | sing | 1.35Å | 1.36Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.47Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.36Å | Aromatic |
| O19 | C15 | doub | 1.21Å | 1.27Å | |
| C11 | N14 | sing | 1.40Å | 1.44Å | |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | N14 | sing | 1.32Å | 1.38Å | |
| C15 | C16 | sing | 1.51Å | 1.54Å | |
| C13 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| N14 | C18 | sing | 1.36Å | 1.36Å | |
| C16 | S17 | sing | 1.82Å | 1.76Å | |
| N24 | C23 | trip | 1.14Å | 1.19Å | |
| C18 | S17 | sing | 1.72Å | 1.75Å | |
| C18 | C21 | doub | 1.40Å | 1.37Å | |
| C23 | C21 | sing | 1.43Å | 1.28Å | |
| C21 | C22 | sing | 1.42Å | 1.48Å | |
| C22 | O26 | doub | 1.22Å | 1.23Å | |
| C22 | O25 | sing | 1.35Å | 1.45Å | |
| O25 | C27 | sing | 1.43Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 117.5° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.4° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| C6 | C7 | C2 | 119.1° | 120.1° |
| C7 | C6 | C5 | 117.2° | 119.9° |
| C7 | C6 | H6 | 121.4° | 120.0° |
| C6 | C7 | H7 | 120.5° | 120.0° |
| C7 | C2 | O1 | 121.6° | 120.0° |
| C7 | C2 | C3 | 120.2° | 120.1° |
| C2 | C7 | H7 | 120.5° | 119.9° |
| O1 | C2 | C3 | 118.1° | 119.9° |
| C6 | C5 | C8 | 116.7° | 120.0° |
| C6 | C5 | C4 | 124.8° | 119.9° |
| C5 | C6 | H6 | 121.4° | 120.1° |
| C2 | C3 | C4 | 120.1° | 120.1° |
| C2 | C3 | H4 | 119.9° | 119.9° |
| F20 | C10 | C9 | 118.0° | 120.0° |
| F20 | C10 | C11 | 120.3° | 119.9° |
| C10 | C9 | C8 | 116.5° | 119.9° |
| C9 | C10 | C11 | 121.7° | 120.1° |
| C10 | C9 | H8 | 121.7° | 120.1° |
| C9 | C8 | C5 | 114.7° | 120.0° |
| C9 | C8 | C13 | 123.0° | 119.9° |
| C8 | C9 | H8 | 121.7° | 120.0° |
| C8 | C5 | C4 | 118.3° | 120.1° |
| C5 | C8 | C13 | 122.3° | 120.1° |
| C5 | C4 | C3 | 118.1° | 119.9° |
| C5 | C4 | H5 | 120.9° | 120.0° |
| C4 | C3 | H4 | 119.9° | 120.0° |
| C3 | C4 | H5 | 120.9° | 120.1° |
| C10 | C11 | N14 | 119.5° | 120.0° |
| C10 | C11 | C12 | 121.0° | 120.0° |
| C8 | C13 | C12 | 123.5° | 120.0° |
| C8 | C13 | H10 | 118.2° | 120.0° |
| O19 | C15 | N14 | 125.8° | 123.6° |
| O19 | C15 | C16 | 120.8° | 123.5° |
| N14 | C11 | C12 | 119.3° | 120.0° |
| C11 | N14 | C15 | 116.5° | 119.8° |
| C11 | N14 | C18 | 127.2° | 119.8° |
| C11 | C12 | C13 | 114.2° | 120.1° |
| C11 | C12 | H9 | 122.9° | 120.0° |
| N14 | C15 | C16 | 113.4° | 112.9° |
| C15 | N14 | C18 | 115.8° | 120.4° |
| C15 | C16 | S17 | 103.6° | 103.3° |
| C15 | C16 | H11 | 110.9° | 110.7° |
| C15 | C16 | H12 | 110.9° | 110.6° |
| C13 | C12 | H9 | 122.9° | 119.9° |
| C12 | C13 | H10 | 118.3° | 120.0° |
| N14 | C18 | S17 | 110.0° | 108.6° |
| N14 | C18 | C21 | 123.4° | 125.7° |
| C16 | S17 | C18 | 95.6° | 94.8° |
| S17 | C16 | H11 | 111.0° | 110.7° |
| S17 | C16 | H12 | 110.9° | 110.7° |
| N24 | C23 | C21 | 175.1° | 180.0° |
| S17 | C18 | C21 | 126.5° | 125.7° |
| C18 | C21 | C23 | 127.7° | 120.0° |
| C18 | C21 | C22 | 117.2° | 120.0° |
| C23 | C21 | C22 | 114.8° | 120.0° |
| C21 | C22 | O26 | 119.6° | 120.0° |
| C21 | C22 | O25 | 121.9° | 120.0° |
| O26 | C22 | O25 | 118.5° | 120.0° |
| C22 | O25 | C27 | 121.3° | 117.0° |
| O25 | C27 | H13 | 109.5° | 109.5° |
| O25 | C27 | H14 | 109.5° | 109.5° |
| O25 | C27 | H15 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.4° | 110.7° |
| H13 | C27 | H14 | 109.5° | 109.5° |
| H13 | C27 | H15 | 109.5° | 109.5° |
| H14 | C27 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C7 | 22.1° | 0.2° |
| C1 | O1 | C2 | C3 | 155.6° | 180.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C6 | C7 | C2 | H7 | 180.0° | 179.5° |
| C6 | C7 | C2 | O1 | 179.1° | 179.8° |
| C7 | C6 | C5 | H6 | 180.0° | 179.8° |
| C6 | C7 | C2 | C3 | 1.4° | 0.5° |
| C7 | C6 | C5 | C8 | 179.0° | 179.8° |
| C7 | C6 | C5 | C4 | 3.3° | 0.3° |
| C7 | C2 | O1 | C3 | 177.7° | 179.7° |
| C2 | C7 | C6 | C5 | 1.0° | 0.5° |
| C7 | C2 | C3 | C4 | 2.2° | 0.3° |
| C7 | C2 | C3 | H4 | 177.8° | 179.8° |
| C2 | C7 | C6 | H6 | 179.0° | 179.7° |
| O1 | C2 | C3 | C4 | 175.5° | 180.0° |
| C2 | O1 | C1 | H1 | 180.0° | 180.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C3 | H4 | 4.5° | 0.1° |
| O1 | C2 | C7 | H7 | 1.0° | 0.2° |
| C6 | C5 | C8 | C9 | 31.2° | 179.8° |
| C6 | C5 | C8 | C4 | 176.0° | 180.0° |
| C6 | C5 | C4 | C3 | 6.9° | 0.0° |
| C6 | C5 | C8 | C13 | 147.7° | 0.0° |
| C6 | C5 | C4 | H5 | 173.0° | 180.0° |
| C5 | C6 | C7 | H7 | 179.0° | 180.0° |
| C2 | C3 | C4 | C5 | 6.1° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | H5 | 173.8° | 180.0° |
| C3 | C2 | C7 | H7 | 178.6° | 180.0° |
| F20 | C10 | C9 | C11 | 179.7° | 180.0° |
| F20 | C10 | C9 | C8 | 179.2° | 180.0° |
| F20 | C10 | C11 | N14 | 3.7° | 0.1° |
| F20 | C10 | C11 | C12 | 178.2° | 180.0° |
| F20 | C10 | C9 | H8 | 0.8° | 0.0° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | C5 | 177.9° | 180.0° |
| C10 | C9 | C8 | C13 | 1.1° | 0.3° |
| C9 | C10 | C11 | N14 | 175.9° | 179.9° |
| C9 | C10 | C11 | C12 | 1.5° | 0.0° |
| C9 | C8 | C5 | C13 | 179.0° | 179.7° |
| C9 | C8 | C5 | C4 | 152.8° | 0.3° |
| C8 | C9 | C10 | C11 | 0.5° | 0.0° |
| C9 | C8 | C13 | C12 | 2.7° | 0.6° |
| C9 | C8 | C13 | H10 | 177.3° | 179.8° |
| C8 | C5 | C4 | C3 | 177.4° | 180.0° |
| C5 | C8 | C13 | C12 | 176.2° | 179.7° |
| C8 | C5 | C4 | H5 | 2.6° | 0.0° |
| C8 | C5 | C6 | H6 | 1.0° | 0.0° |
| C5 | C8 | C9 | H8 | 2.1° | 0.0° |
| C5 | C8 | C13 | H10 | 3.8° | 0.0° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C4 | C5 | C8 | C13 | 28.3° | 180.0° |
| C5 | C4 | C3 | H4 | 173.9° | 180.0° |
| C4 | C5 | C6 | H6 | 176.7° | 180.0° |
| C10 | C11 | N14 | C12 | 174.5° | 180.0° |
| C10 | C11 | N14 | C15 | 69.2° | 90.3° |
| C10 | C11 | C12 | C13 | 2.7° | 0.3° |
| C10 | C11 | N14 | C18 | 119.1° | 90.0° |
| C11 | C10 | C9 | H8 | 179.5° | 180.0° |
| C10 | C11 | C12 | H9 | 177.3° | 180.0° |
| C8 | C13 | C12 | C11 | 3.4° | 0.6° |
| C8 | C13 | C12 | H10 | 180.0° | 179.7° |
| C13 | C8 | C9 | H8 | 179.0° | 179.7° |
| C8 | C13 | C12 | H9 | 176.6° | 179.7° |
| O19 | C15 | N14 | C11 | 2.6° | 0.1° |
| O19 | C15 | N14 | C16 | 178.6° | 179.9° |
| O19 | C15 | N14 | C18 | 175.3° | 179.8° |
| O19 | C15 | C16 | S17 | 168.1° | 179.9° |
| O19 | C15 | C16 | H11 | 49.0° | 61.5° |
| O19 | C15 | C16 | H12 | 72.8° | 61.6° |
| C11 | N14 | C15 | C18 | 172.7° | 179.7° |
| C11 | N14 | C15 | C16 | 176.0° | 180.0° |
| N14 | C11 | C12 | C13 | 177.2° | 179.8° |
| C11 | N14 | C18 | S17 | 165.8° | 179.9° |
| C11 | N14 | C18 | C21 | 10.9° | 0.0° |
| N14 | C11 | C12 | H9 | 2.8° | 0.0° |
| C12 | C11 | N14 | C15 | 105.4° | 89.7° |
| C11 | C12 | C13 | H9 | 180.0° | 179.8° |
| C12 | C11 | N14 | C18 | 66.4° | 90.0° |
| C11 | C12 | C13 | H10 | 176.6° | 179.8° |
| N14 | C15 | C16 | S17 | 10.6° | 0.0° |
| C15 | N14 | C18 | S17 | 6.0° | 0.5° |
| C15 | N14 | C18 | C21 | 177.3° | 179.7° |
| N14 | C15 | C16 | H11 | 129.7° | 118.4° |
| N14 | C15 | C16 | H12 | 108.5° | 118.5° |
| C16 | C15 | N14 | C18 | 3.3° | 0.3° |
| C15 | C16 | S17 | H11 | 119.1° | 118.5° |
| C15 | C16 | S17 | H12 | 119.1° | 118.4° |
| C15 | C16 | S17 | C18 | 11.7° | 0.2° |
| C15 | C16 | H11 | H12 | 122.7° | 123.0° |
| N14 | C18 | S17 | C16 | 11.0° | 0.3° |
| N14 | C18 | S17 | C21 | 176.6° | 179.9° |
| N14 | C18 | C21 | C23 | 8.9° | 0.0° |
| N14 | C18 | C21 | C22 | 178.0° | 180.0° |
| C16 | S17 | C18 | C21 | 172.5° | 179.8° |
| S17 | C16 | H11 | H12 | 122.7° | 123.0° |
| N24 | C23 | C21 | C18 | 144.2° | 99.2° |
| N24 | C23 | C21 | C22 | 42.5° | 80.8° |
| S17 | C18 | C21 | C23 | 175.0° | 179.8° |
| S17 | C18 | C21 | C22 | 1.8° | 0.1° |
| C18 | S17 | C16 | H11 | 130.8° | 118.7° |
| C18 | S17 | C16 | H12 | 107.3° | 118.3° |
| C18 | C21 | C23 | C22 | 173.3° | 180.0° |
| C18 | C21 | C22 | O26 | 6.4° | 0.0° |
| C18 | C21 | C22 | O25 | 175.7° | 180.0° |
| C23 | C21 | C22 | O26 | 179.5° | 180.0° |
| C23 | C21 | C22 | O25 | 1.6° | 0.0° |
| C21 | C22 | O26 | O25 | 178.0° | 180.0° |
| C21 | C22 | O25 | C27 | 178.8° | 180.0° |
| O26 | C22 | O25 | C27 | 0.8° | 0.0° |
| C22 | O25 | C27 | H13 | 180.0° | 60.0° |
| C22 | O25 | C27 | H14 | 60.0° | 180.0° |
| C22 | O25 | C27 | H15 | 60.0° | 60.0° |
| O25 | C27 | H13 | H14 | 120.0° | 120.1° |
| O25 | C27 | H13 | H15 | 120.0° | 120.0° |
| O25 | C27 | H14 | H15 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H4 | C3 | C4 | H5 | 6.2° | 0.0° |
| H6 | C6 | C7 | H7 | 1.0° | 0.2° |
| H9 | C12 | C13 | H10 | 3.4° | 0.0° |
| H13 | C27 | H14 | H15 | 120.0° | 120.0° |
