8YW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C20 | sing | 1.44Å | 1.47Å | |
| O19 | C17 | sing | 1.37Å | 1.36Å | |
| C20 | O21 | sing | 1.44Å | 1.46Å | |
| C17 | C18 | doub | 1.38Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.33Å | Aromatic |
| C18 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| O21 | C16 | sing | 1.36Å | 1.39Å | |
| O12 | C11 | doub | 1.22Å | 1.24Å | |
| C16 | C15 | doub | 1.39Å | 1.34Å | Aromatic |
| C13 | C11 | sing | 1.48Å | 1.41Å | |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | N10 | sing | 1.35Å | 1.30Å | |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| O25 | N23 | sing | 1.22Å | 1.39Å | |
| C9 | N10 | sing | 1.47Å | 1.48Å | |
| C9 | C7 | sing | 1.53Å | 1.47Å | |
| C5 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| N23 | C3 | sing | 1.48Å | 1.37Å | |
| N23 | O24 | doub | 1.22Å | 1.37Å | |
| C6 | C7 | sing | 1.51Å | 1.38Å | |
| C6 | C1 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C7 | O22 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| O22 | H6 | sing | 0.97Å | 0.95Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N10 | H9 | sing | 0.97Å | 1.00Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | O19 | C17 | 103.6° | 105.4° |
| O19 | C20 | O21 | 108.8° | 103.8° |
| O19 | C20 | H11 | 109.6° | 110.5° |
| O19 | C20 | H15 | 109.7° | 110.6° |
| O19 | C17 | C18 | 126.4° | 131.4° |
| O19 | C17 | C16 | 112.3° | 108.6° |
| C20 | O21 | C16 | 102.4° | 105.5° |
| O21 | C20 | H11 | 109.6° | 110.5° |
| O21 | C20 | H15 | 109.6° | 110.6° |
| C18 | C17 | C16 | 121.3° | 120.0° |
| C17 | C18 | C13 | 123.1° | 119.9° |
| C17 | C18 | H10 | 118.5° | 120.0° |
| C17 | C16 | O21 | 112.7° | 108.6° |
| C17 | C16 | C15 | 118.2° | 120.1° |
| C18 | C13 | C11 | 115.5° | 120.1° |
| C18 | C13 | C14 | 115.2° | 119.8° |
| C13 | C18 | H10 | 118.4° | 120.0° |
| O21 | C16 | C15 | 129.1° | 131.3° |
| O12 | C11 | C13 | 123.1° | 120.0° |
| O12 | C11 | N10 | 116.2° | 120.0° |
| C16 | C15 | C14 | 123.5° | 120.2° |
| C16 | C15 | H12 | 118.2° | 119.9° |
| C11 | C13 | C14 | 127.5° | 120.1° |
| C13 | C11 | N10 | 120.6° | 120.0° |
| C13 | C14 | C15 | 118.5° | 120.0° |
| C13 | C14 | H13 | 120.8° | 120.0° |
| C11 | N10 | C9 | 112.3° | 120.0° |
| C11 | N10 | H9 | 123.8° | 120.0° |
| C14 | C15 | H12 | 118.3° | 119.9° |
| C15 | C14 | H13 | 120.7° | 120.0° |
| O25 | N23 | C3 | 123.5° | 120.0° |
| O25 | N23 | O24 | 109.8° | 120.0° |
| N10 | C9 | C7 | 107.5° | 109.5° |
| N10 | C9 | H7 | 110.0° | 109.4° |
| N10 | C9 | H8 | 110.0° | 109.4° |
| C9 | N10 | H9 | 123.8° | 120.0° |
| C9 | C7 | C6 | 110.6° | 109.4° |
| C9 | C7 | O22 | 105.6° | 109.5° |
| C9 | C7 | H5 | 107.4° | 109.5° |
| C7 | C9 | H7 | 110.0° | 109.5° |
| C7 | C9 | H8 | 110.0° | 109.5° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C5 | C4 | C3 | 121.5° | 120.0° |
| C5 | C4 | H1 | 119.3° | 120.1° |
| C4 | C5 | H2 | 119.5° | 120.0° |
| C5 | C6 | C7 | 123.9° | 120.0° |
| C5 | C6 | C1 | 117.8° | 120.0° |
| C6 | C5 | H2 | 119.6° | 120.0° |
| C4 | C3 | N23 | 120.2° | 120.0° |
| C4 | C3 | C2 | 117.6° | 120.0° |
| C3 | C4 | H1 | 119.2° | 120.0° |
| C3 | N23 | O24 | 126.0° | 120.0° |
| N23 | C3 | C2 | 122.2° | 120.0° |
| C7 | C6 | C1 | 118.1° | 120.0° |
| C6 | C7 | O22 | 116.3° | 109.4° |
| C6 | C7 | H5 | 108.6° | 109.5° |
| C6 | C1 | C2 | 121.3° | 120.0° |
| C6 | C1 | H4 | 119.4° | 120.0° |
| C3 | C2 | C1 | 120.7° | 120.0° |
| C3 | C2 | H3 | 119.6° | 119.9° |
| O22 | C7 | H5 | 107.9° | 109.5° |
| C7 | O22 | H6 | 109.5° | 114.0° |
| C1 | C2 | H3 | 119.6° | 120.1° |
| C2 | C1 | H4 | 119.3° | 120.0° |
| H7 | C9 | H8 | 109.5° | 109.4° |
| H11 | C20 | H15 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C20 | O21 | H11 | 119.9° | 118.5° |
| O19 | C20 | O21 | H15 | 119.9° | 118.6° |
| C20 | O19 | C17 | C18 | 176.8° | 162.6° |
| C20 | O19 | C17 | C16 | 1.5° | 17.3° |
| O19 | C20 | O21 | C16 | 4.1° | 27.3° |
| O19 | C20 | H11 | H15 | 120.3° | 122.9° |
| C17 | O19 | C20 | O21 | 3.6° | 27.2° |
| O19 | C17 | C18 | C16 | 178.2° | 179.9° |
| O19 | C17 | C18 | C13 | 175.6° | 180.0° |
| O19 | C17 | C16 | O21 | 1.2° | 0.1° |
| O19 | C17 | C16 | C15 | 179.6° | 180.0° |
| O19 | C17 | C18 | H10 | 4.4° | 0.1° |
| C17 | O19 | C20 | H11 | 116.3° | 145.7° |
| C17 | O19 | C20 | H15 | 123.5° | 91.4° |
| C20 | O21 | C16 | C17 | 3.3° | 17.4° |
| C20 | O21 | C16 | C15 | 178.5° | 162.7° |
| O21 | C20 | H11 | H15 | 120.3° | 122.8° |
| C17 | C18 | C13 | H10 | 180.0° | 179.9° |
| C18 | C17 | C16 | O21 | 179.6° | 180.0° |
| C18 | C17 | C16 | C15 | 2.0° | 0.1° |
| C17 | C18 | C13 | C11 | 172.1° | 180.0° |
| C17 | C18 | C13 | C14 | 6.3° | 0.3° |
| C16 | C17 | C18 | C13 | 2.6° | 0.1° |
| C17 | C16 | O21 | C15 | 178.2° | 179.9° |
| C17 | C16 | C15 | C14 | 2.6° | 0.4° |
| C16 | C17 | C18 | H10 | 177.4° | 180.0° |
| C17 | C16 | C15 | H12 | 177.4° | 179.9° |
| C18 | C13 | C11 | O12 | 28.0° | 0.3° |
| C18 | C13 | C11 | C14 | 163.8° | 179.7° |
| C18 | C13 | C11 | N10 | 150.0° | 179.7° |
| C18 | C13 | C14 | C15 | 5.4° | 0.5° |
| C18 | C13 | C14 | H13 | 174.6° | 179.8° |
| O21 | C16 | C15 | C14 | 179.3° | 179.8° |
| C16 | O21 | C20 | H11 | 115.7° | 145.8° |
| O21 | C16 | C15 | H12 | 0.7° | 0.1° |
| C16 | O21 | C20 | H15 | 124.0° | 91.3° |
| O12 | C11 | C13 | N10 | 178.0° | 180.0° |
| O12 | C11 | C13 | C14 | 168.2° | 180.0° |
| O12 | C11 | N10 | C9 | 7.3° | 0.0° |
| O12 | C11 | N10 | H9 | 172.7° | 180.0° |
| C16 | C15 | C14 | C13 | 1.3° | 0.6° |
| C16 | C15 | C14 | H12 | 180.0° | 179.7° |
| C16 | C15 | C14 | H13 | 178.7° | 179.7° |
| C11 | C13 | C14 | C15 | 169.2° | 179.7° |
| C13 | C11 | N10 | C9 | 174.7° | 180.0° |
| C13 | C11 | N10 | H9 | 5.4° | 0.0° |
| C11 | C13 | C18 | H10 | 7.9° | 0.1° |
| C11 | C13 | C14 | H13 | 10.8° | 0.0° |
| C14 | C13 | C11 | N10 | 13.8° | 0.0° |
| C13 | C14 | C15 | H13 | 180.0° | 179.7° |
| C14 | C13 | C18 | H10 | 173.7° | 179.8° |
| C13 | C14 | C15 | H12 | 178.7° | 179.7° |
| C11 | N10 | C9 | H9 | 180.0° | 179.9° |
| C11 | N10 | C9 | C7 | 170.9° | 180.0° |
| C11 | N10 | C9 | H7 | 51.2° | 60.0° |
| C11 | N10 | C9 | H8 | 69.4° | 59.9° |
| O25 | N23 | C3 | C4 | 23.1° | 179.7° |
| O25 | N23 | C3 | O24 | 169.2° | 179.7° |
| O25 | N23 | C3 | C2 | 154.1° | 0.1° |
| N10 | C9 | C7 | H7 | 119.7° | 120.0° |
| N10 | C9 | C7 | H8 | 119.7° | 120.0° |
| N10 | C9 | C7 | C6 | 173.8° | 180.0° |
| N10 | C9 | C7 | O22 | 59.5° | 60.0° |
| N10 | C9 | C7 | H5 | 55.4° | 60.0° |
| N10 | C9 | H7 | H8 | 120.9° | 119.9° |
| C9 | C7 | C6 | C5 | 15.9° | 95.0° |
| C9 | C7 | C6 | O22 | 120.4° | 120.0° |
| C9 | C7 | C6 | H5 | 117.7° | 120.0° |
| C9 | C7 | C6 | C1 | 169.8° | 85.2° |
| C9 | C7 | O22 | H5 | 114.7° | 120.0° |
| C9 | C7 | O22 | H6 | 180.0° | 60.0° |
| C7 | C9 | H7 | H8 | 120.9° | 120.1° |
| C7 | C9 | N10 | H9 | 9.1° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | N23 | 174.6° | 180.0° |
| C4 | C5 | C6 | C7 | 178.4° | 180.0° |
| C4 | C5 | C6 | C1 | 4.1° | 0.2° |
| C5 | C4 | C3 | C2 | 2.9° | 0.4° |
| C6 | C5 | C4 | C3 | 3.7° | 0.1° |
| C5 | C6 | C7 | C1 | 174.3° | 179.8° |
| C5 | C6 | C7 | O22 | 136.3° | 145.0° |
| C5 | C6 | C1 | C2 | 3.8° | 0.3° |
| C6 | C5 | C4 | H1 | 176.3° | 180.0° |
| C5 | C6 | C1 | H4 | 176.2° | 179.7° |
| C5 | C6 | C7 | H5 | 101.8° | 25.0° |
| C4 | C3 | N23 | C2 | 177.3° | 179.6° |
| C4 | C3 | N23 | O24 | 167.7° | 0.6° |
| C4 | C3 | C2 | C1 | 2.6° | 0.3° |
| C3 | C4 | C5 | H2 | 176.3° | 179.9° |
| C4 | C3 | C2 | H3 | 177.4° | 179.7° |
| N23 | C3 | C2 | C1 | 174.8° | 180.0° |
| N23 | C3 | C4 | H1 | 5.4° | 0.0° |
| N23 | C3 | C2 | H3 | 5.2° | 0.1° |
| O24 | N23 | C3 | C2 | 15.0° | 179.8° |
| C6 | C7 | O22 | H5 | 122.3° | 120.0° |
| C7 | C6 | C1 | C2 | 178.5° | 179.9° |
| C7 | C6 | C5 | H2 | 1.6° | 0.0° |
| C7 | C6 | C1 | H4 | 1.5° | 0.1° |
| C6 | C7 | O22 | H6 | 56.9° | 60.0° |
| C6 | C7 | C9 | H7 | 54.1° | 60.0° |
| C6 | C7 | C9 | H8 | 66.5° | 60.1° |
| C6 | C1 | C2 | C3 | 3.2° | 0.0° |
| C1 | C6 | C7 | O22 | 49.4° | 34.7° |
| C6 | C1 | C2 | H4 | 180.0° | 180.0° |
| C1 | C6 | C5 | H2 | 175.9° | 179.7° |
| C6 | C1 | C2 | H3 | 176.8° | 180.0° |
| C1 | C6 | C7 | H5 | 72.5° | 154.8° |
| C3 | C2 | C1 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | H1 | 177.2° | 179.7° |
| C3 | C2 | C1 | H4 | 176.8° | 180.0° |
| O22 | C7 | C9 | H7 | 179.2° | 60.0° |
| O22 | C7 | C9 | H8 | 60.1° | 180.0° |
| H1 | C4 | C5 | H2 | 3.7° | 0.0° |
| H3 | C2 | C1 | H4 | 3.2° | 0.1° |
| H5 | C7 | O22 | H6 | 65.3° | 180.0° |
| H5 | C7 | C9 | H7 | 64.3° | 180.0° |
| H5 | C7 | C9 | H8 | 175.1° | 59.9° |
| H7 | C9 | N10 | H9 | 128.8° | 120.1° |
| H8 | C9 | N10 | H9 | 110.6° | 120.0° |
| H12 | C15 | C14 | H13 | 1.3° | 0.0° |
