A1JY9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.19Å | |
| C2 | C3 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.38Å | Aromatic |
| C6 | O9 | sing | 1.36Å | 1.39Å | |
| O9 | C10 | sing | 1.36Å | 1.38Å | |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | O16 | sing | 1.36Å | 1.36Å | |
| C13 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | N18 | sing | 1.47Å | 1.46Å | |
| N18 | C19 | sing | 1.35Å | 1.34Å | Aromatic |
| C19 | C20 | doub | 1.35Å | 1.36Å | Aromatic |
| C20 | N21 | sing | 1.34Å | 1.36Å | Aromatic |
| N21 | N22 | doub | 1.29Å | 1.31Å | Aromatic |
| C20 | C23 | sing | 1.51Å | 1.48Å | |
| C23 | C24 | sing | 1.53Å | 1.49Å | |
| C24 | C25 | sing | 1.53Å | 1.49Å | |
| C8 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| N22 | N18 | sing | 1.29Å | 1.34Å | Aromatic |
| C25 | C23 | sing | 1.53Å | 1.50Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 124.4° | 119.9° |
| O1 | C2 | H2 | 117.8° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.1° |
| C2 | C3 | C8 | 121.2° | 120.1° |
| C3 | C2 | H2 | 117.8° | 120.0° |
| C3 | C4 | C5 | 121.2° | 119.9° |
| C4 | C3 | C8 | 118.2° | 119.8° |
| C3 | C4 | H4 | 119.4° | 120.1° |
| C4 | C5 | C6 | 119.7° | 120.1° |
| C5 | C4 | H4 | 119.4° | 120.0° |
| C4 | C5 | H5 | 120.2° | 119.9° |
| C5 | C6 | C7 | 120.2° | 120.2° |
| C5 | C6 | O9 | 120.1° | 119.9° |
| C6 | C5 | H5 | 120.2° | 119.9° |
| C6 | C7 | C8 | 119.6° | 120.2° |
| C7 | C6 | O9 | 119.4° | 119.9° |
| C6 | C7 | H7 | 120.2° | 120.0° |
| C7 | C8 | C3 | 121.2° | 119.8° |
| C8 | C7 | H7 | 120.2° | 119.9° |
| C7 | C8 | H8 | 119.4° | 120.1° |
| C6 | O9 | C10 | 119.9° | 118.0° |
| O9 | C10 | C11 | 122.9° | 120.1° |
| O9 | C10 | C15 | 116.9° | 120.1° |
| C10 | C11 | C12 | 119.6° | 120.0° |
| C11 | C10 | C15 | 120.1° | 119.8° |
| C10 | C11 | H11 | 120.2° | 120.0° |
| C11 | C12 | C13 | 121.3° | 120.2° |
| C12 | C11 | H11 | 120.2° | 120.0° |
| C11 | C12 | H12 | 119.3° | 119.9° |
| C12 | C13 | C14 | 118.8° | 120.2° |
| C12 | C13 | C17 | 120.7° | 119.9° |
| C13 | C12 | H12 | 119.4° | 119.9° |
| C13 | C14 | C15 | 120.6° | 120.0° |
| C14 | C13 | C17 | 120.3° | 119.9° |
| C13 | C14 | H14 | 119.7° | 120.0° |
| C14 | C15 | O16 | 120.6° | 120.1° |
| C14 | C15 | C10 | 119.6° | 119.8° |
| C15 | C14 | H14 | 119.7° | 120.0° |
| O16 | C15 | C10 | 119.7° | 120.1° |
| C15 | O16 | H16 | 109.5° | 114.0° |
| C13 | C17 | N18 | 110.5° | 109.5° |
| C13 | C17 | H17A | 109.2° | 109.5° |
| C13 | C17 | H17B | 109.2° | 109.5° |
| C17 | N18 | C19 | 128.8° | 125.9° |
| C17 | N18 | N22 | 120.2° | 125.9° |
| N18 | C17 | H17A | 109.2° | 109.5° |
| N18 | C17 | H17B | 109.2° | 109.5° |
| N18 | C19 | C20 | 105.1° | 106.2° |
| C19 | N18 | N22 | 110.9° | 108.3° |
| N18 | C19 | H19 | 127.4° | 126.9° |
| C19 | C20 | N21 | 108.0° | 106.5° |
| C19 | C20 | C23 | 126.3° | 126.7° |
| C20 | C19 | H19 | 127.4° | 126.9° |
| C20 | N21 | N22 | 109.1° | 108.9° |
| N21 | C20 | C23 | 125.7° | 126.7° |
| N21 | N22 | N18 | 106.9° | 110.2° |
| C20 | C23 | C24 | 119.2° | 117.5° |
| C20 | C23 | C25 | 119.3° | 117.5° |
| C20 | C23 | H23 | 115.8° | 115.5° |
| C23 | C24 | C25 | 60.1° | 60.0° |
| C24 | C23 | C25 | 59.9° | 60.0° |
| C23 | C24 | H24A | 120.0° | 117.5° |
| C23 | C24 | H24B | 120.0° | 117.5° |
| C24 | C23 | H23 | 115.6° | 117.5° |
| C24 | C25 | C23 | 60.0° | 60.0° |
| C25 | C24 | H24A | 120.0° | 117.5° |
| C25 | C24 | H24B | 120.0° | 117.5° |
| C24 | C25 | H25A | 120.0° | 117.5° |
| C24 | C25 | H25B | 120.0° | 117.5° |
| C3 | C8 | H8 | 119.4° | 120.1° |
| C25 | C23 | H23 | 115.6° | 117.5° |
| C23 | C25 | H25A | 120.0° | 117.5° |
| C23 | C25 | H25B | 120.0° | 117.5° |
| H17A | C17 | H17B | 109.5° | 109.4° |
| H24A | C24 | H24B | 109.5° | 115.6° |
| H25A | C25 | H25B | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | H2 | 180.0° | 179.9° |
| O1 | C2 | C3 | C4 | 179.6° | 0.6° |
| O1 | C2 | C3 | C8 | 1.5° | 180.0° |
| C2 | C3 | C4 | C8 | 178.9° | 179.4° |
| C2 | C3 | C4 | C5 | 178.5° | 180.0° |
| C2 | C3 | C8 | C7 | 178.8° | 180.0° |
| C2 | C3 | C4 | H4 | 1.5° | 0.2° |
| C2 | C3 | C8 | H8 | 1.3° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.9° | 0.3° |
| C4 | C3 | C8 | C7 | 0.2° | 0.5° |
| C3 | C4 | C5 | H5 | 179.1° | 179.8° |
| C4 | C3 | C8 | H8 | 179.8° | 179.7° |
| C4 | C3 | C2 | H2 | 0.4° | 179.4° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.1° | 0.0° |
| C4 | C5 | C6 | O9 | 172.2° | 180.0° |
| C5 | C4 | C3 | C8 | 0.4° | 0.6° |
| C5 | C6 | C7 | O9 | 173.3° | 180.0° |
| C5 | C6 | C7 | C8 | 0.9° | 0.0° |
| C5 | C6 | O9 | C10 | 0.3° | 112.4° |
| C6 | C5 | C4 | H4 | 179.1° | 180.0° |
| C5 | C6 | C7 | H7 | 179.1° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C6 | O9 | C10 | 173.1° | 67.6° |
| C6 | C7 | C8 | C3 | 0.4° | 0.2° |
| C7 | C6 | C5 | H5 | 178.9° | 179.9° |
| C6 | C7 | C8 | H8 | 179.5° | 180.0° |
| C8 | C7 | C6 | O9 | 172.4° | 180.0° |
| C7 | C8 | C3 | H8 | 180.0° | 179.8° |
| C6 | O9 | C10 | C11 | 86.0° | 6.3° |
| C6 | O9 | C10 | C15 | 97.4° | 174.0° |
| O9 | C6 | C5 | H5 | 7.8° | 0.0° |
| O9 | C6 | C7 | H7 | 7.6° | 0.0° |
| O9 | C10 | C11 | C15 | 176.6° | 179.7° |
| O9 | C10 | C11 | C12 | 176.4° | 179.7° |
| O9 | C10 | C15 | C14 | 176.4° | 179.7° |
| O9 | C10 | C15 | O16 | 5.0° | 0.3° |
| O9 | C10 | C11 | H11 | 3.6° | 0.3° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C10 | C15 | C14 | 0.3° | 0.0° |
| C11 | C10 | C15 | O16 | 178.3° | 180.0° |
| C10 | C11 | C12 | H12 | 179.6° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.1° |
| C11 | C12 | C13 | C17 | 174.9° | 180.0° |
| C12 | C11 | C10 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | C17 | 175.5° | 179.9° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C17 | N18 | 78.9° | 89.9° |
| C12 | C13 | C17 | H17A | 160.9° | 30.1° |
| C12 | C13 | C17 | H17B | 41.2° | 150.0° |
| C13 | C12 | C11 | H11 | 179.6° | 180.0° |
| C12 | C13 | C14 | H14 | 179.6° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | O16 | 178.5° | 180.0° |
| C14 | C13 | C17 | N18 | 105.6° | 90.0° |
| C13 | C14 | C15 | C10 | 0.0° | 0.0° |
| C14 | C13 | C17 | H17A | 14.5° | 150.0° |
| C14 | C13 | C17 | H17B | 134.2° | 30.0° |
| C14 | C13 | C12 | H12 | 179.4° | 180.0° |
| C14 | C15 | O16 | C10 | 178.6° | 180.0° |
| C15 | C14 | C13 | C17 | 175.1° | 179.9° |
| C14 | C15 | O16 | H16 | 180.0° | 90.0° |
| O16 | C15 | C14 | H14 | 1.5° | 0.0° |
| C13 | C17 | N18 | H17A | 120.2° | 120.0° |
| C13 | C17 | N18 | H17B | 120.1° | 120.0° |
| C13 | C17 | N18 | C19 | 76.8° | 125.0° |
| C13 | C17 | N18 | N22 | 100.8° | 55.3° |
| C13 | C17 | H17A | H17B | 119.5° | 120.0° |
| C17 | C13 | C12 | H12 | 5.1° | 0.1° |
| C17 | C13 | C14 | H14 | 4.9° | 0.1° |
| C17 | N18 | C19 | N22 | 177.8° | 179.8° |
| C17 | N18 | C19 | C20 | 177.8° | 180.0° |
| C17 | N18 | N22 | N21 | 178.0° | 179.8° |
| N18 | C17 | H17A | H17B | 119.5° | 120.0° |
| C17 | N18 | C19 | H19 | 2.2° | 0.1° |
| N18 | C19 | C20 | H19 | 180.0° | 179.9° |
| N18 | C19 | C20 | N21 | 0.1° | 0.0° |
| C19 | N18 | N22 | N21 | 0.0° | 0.4° |
| N18 | C19 | C20 | C23 | 179.2° | 179.8° |
| C19 | N18 | C17 | H17A | 43.4° | 5.0° |
| C19 | N18 | C17 | H17B | 163.1° | 115.0° |
| C19 | C20 | N21 | C23 | 179.1° | 179.8° |
| C19 | C20 | N21 | N22 | 0.1° | 0.2° |
| C19 | C20 | C23 | C24 | 77.1° | 85.3° |
| C20 | C19 | N18 | N22 | 0.1° | 0.2° |
| C19 | C20 | C23 | C25 | 146.9° | 16.6° |
| C19 | C20 | C23 | H23 | 67.9° | 129.0° |
| N21 | C20 | C23 | C24 | 101.9° | 95.0° |
| C20 | N21 | N22 | N18 | 0.0° | 0.4° |
| N21 | C20 | C23 | C25 | 32.1° | 163.6° |
| N21 | C20 | C19 | H19 | 179.9° | 179.9° |
| N21 | C20 | C23 | H23 | 113.2° | 50.7° |
| N22 | N21 | C20 | C23 | 179.2° | 180.0° |
| C20 | C23 | C24 | C25 | 109.0° | 107.5° |
| C20 | C23 | C24 | H23 | 145.0° | 145.0° |
| C20 | C23 | C25 | H23 | 145.3° | 145.0° |
| C20 | C23 | C24 | H24A | 0.5° | 0.0° |
| C20 | C23 | C24 | H24B | 141.5° | 145.0° |
| C23 | C20 | C19 | H19 | 0.8° | 0.3° |
| C20 | C23 | C25 | H25A | 0.8° | 0.0° |
| C20 | C23 | C25 | H25B | 141.9° | 145.0° |
| C23 | C24 | C25 | H24A | 109.5° | 107.5° |
| C23 | C24 | C25 | H24B | 109.5° | 107.4° |
| C24 | C23 | C25 | H23 | 106.0° | 107.5° |
| C23 | C24 | H24A | H24B | 144.7° | 145.7° |
| C24 | C23 | C25 | H25A | 109.5° | 107.5° |
| C24 | C23 | C25 | H25B | 109.4° | 107.5° |
| C25 | C24 | H24A | H24B | 144.7° | 145.7° |
| C24 | C25 | H25A | H25B | 144.7° | 145.6° |
| C8 | C3 | C4 | H4 | 179.6° | 179.7° |
| C3 | C8 | C7 | H7 | 179.6° | 179.7° |
| C8 | C3 | C2 | H2 | 178.5° | 0.1° |
| C15 | C10 | C11 | H11 | 179.9° | 179.9° |
| C10 | C15 | C14 | H14 | 180.0° | 180.0° |
| C10 | C15 | O16 | H16 | 1.4° | 90.0° |
| N22 | N18 | C17 | H17A | 139.0° | 175.3° |
| N22 | N18 | C17 | H17B | 19.3° | 64.7° |
| N22 | N18 | C19 | H19 | 179.9° | 179.7° |
| C23 | C25 | H25A | H25B | 144.7° | 145.7° |
| H4 | C4 | C5 | H5 | 0.9° | 0.0° |
| H7 | C7 | C8 | H8 | 0.5° | 0.0° |
| H24A | C24 | C23 | H23 | 144.5° | 145.0° |
| H24A | C24 | C25 | H25A | 0.0° | 0.1° |
| H24A | C24 | C25 | H25B | 141.0° | 145.0° |
| H24B | C24 | C23 | H23 | 3.5° | 0.0° |
| H24B | C24 | C25 | H25A | 141.1° | 145.0° |
| H24B | C24 | C25 | H25B | 0.0° | 0.1° |
| H11 | C11 | C12 | H12 | 0.4° | 0.1° |
| H23 | C23 | C25 | H25A | 144.5° | 145.0° |
| H23 | C23 | C25 | H25B | 3.5° | 0.1° |
