A1JKI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C22 | sing | 1.51Å | 1.50Å | |
| C24 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | C21 | doub | 1.31Å | 1.36Å | |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | C16 | sing | 1.51Å | 1.54Å | |
| O3 | C17 | sing | 1.36Å | 1.36Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.47Å | 1.54Å | |
| O2 | C13 | doub | 1.21Å | 1.27Å | |
| C13 | O1 | sing | 1.35Å | 1.29Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C22 | C24 | 118.4° | 120.0° |
| C25 | C22 | C21 | 117.6° | 120.0° |
| C22 | C25 | H11 | 109.5° | 109.5° |
| C22 | C25 | H12 | 109.5° | 109.5° |
| C22 | C25 | H13 | 109.4° | 109.5° |
| C24 | C22 | C21 | 124.0° | 120.0° |
| C22 | C24 | H8 | 109.5° | 109.4° |
| C22 | C24 | H9 | 109.5° | 109.5° |
| C22 | C24 | H10 | 109.5° | 109.5° |
| C22 | C21 | C20 | 125.9° | 120.0° |
| C22 | C21 | H7 | 117.1° | 120.0° |
| C21 | C20 | C16 | 120.0° | 109.5° |
| C21 | C20 | H5 | 106.7° | 109.5° |
| C21 | C20 | H6 | 106.8° | 109.4° |
| C20 | C21 | H7 | 117.0° | 120.0° |
| C20 | C16 | C17 | 116.3° | 119.9° |
| C20 | C16 | C15 | 126.0° | 120.0° |
| C16 | C20 | H5 | 106.8° | 109.5° |
| C16 | C20 | H6 | 106.8° | 109.5° |
| O3 | C17 | C16 | 118.9° | 119.9° |
| O3 | C17 | C18 | 118.9° | 119.9° |
| C17 | O3 | H14 | 109.5° | 114.0° |
| C17 | C16 | C15 | 117.7° | 120.1° |
| C16 | C17 | C18 | 122.3° | 120.2° |
| C16 | C15 | C14 | 121.3° | 119.9° |
| C16 | C15 | H2 | 119.4° | 120.1° |
| C17 | C18 | C19 | 119.2° | 120.1° |
| C17 | C18 | H3 | 120.4° | 119.9° |
| C15 | C14 | C19 | 118.4° | 119.8° |
| C15 | C14 | C13 | 122.7° | 120.1° |
| C14 | C15 | H2 | 119.3° | 120.0° |
| C18 | C19 | C14 | 121.1° | 119.9° |
| C19 | C18 | H3 | 120.4° | 120.0° |
| C18 | C19 | H4 | 119.4° | 120.0° |
| C19 | C14 | C13 | 118.9° | 120.1° |
| C14 | C19 | H4 | 119.5° | 120.1° |
| C14 | C13 | O2 | 118.1° | 120.0° |
| C14 | C13 | O1 | 121.2° | 119.9° |
| O2 | C13 | O1 | 120.7° | 120.0° |
| C13 | O1 | H1 | 109.5° | 117.0° |
| H5 | C20 | H6 | 109.4° | 109.5° |
| H8 | C24 | H9 | 109.5° | 109.5° |
| H8 | C24 | H10 | 109.5° | 109.5° |
| H9 | C24 | H10 | 109.4° | 109.5° |
| H11 | C25 | H12 | 109.4° | 109.5° |
| H11 | C25 | H13 | 109.5° | 109.4° |
| H12 | C25 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C22 | C24 | C21 | 179.6° | 180.0° |
| C25 | C22 | C21 | C20 | 179.7° | 173.8° |
| C25 | C22 | C21 | H7 | 0.3° | 6.2° |
| C25 | C22 | C24 | H8 | 180.0° | 95.0° |
| C25 | C22 | C24 | H9 | 60.0° | 25.0° |
| C25 | C22 | C24 | H10 | 60.0° | 145.0° |
| C22 | C25 | H11 | H12 | 120.0° | 120.0° |
| C22 | C25 | H11 | H13 | 120.0° | 120.0° |
| C22 | C25 | H12 | H13 | 120.0° | 120.0° |
| C24 | C22 | C21 | C20 | 0.6° | 6.2° |
| C24 | C22 | C21 | H7 | 179.4° | 173.8° |
| C22 | C24 | H8 | H9 | 120.0° | 120.0° |
| C22 | C24 | H8 | H10 | 120.0° | 120.0° |
| C22 | C24 | H9 | H10 | 120.0° | 120.0° |
| C24 | C22 | C25 | H11 | 180.0° | 90.0° |
| C24 | C22 | C25 | H12 | 60.0° | 30.0° |
| C24 | C22 | C25 | H13 | 60.0° | 150.0° |
| C22 | C21 | C20 | H7 | 180.0° | 180.0° |
| C22 | C21 | C20 | C16 | 135.3° | 126.2° |
| C22 | C21 | C20 | H5 | 13.8° | 113.8° |
| C22 | C21 | C20 | H6 | 103.2° | 6.3° |
| C21 | C22 | C24 | H8 | 0.4° | 85.0° |
| C21 | C22 | C24 | H9 | 119.7° | 155.0° |
| C21 | C22 | C24 | H10 | 120.4° | 35.0° |
| C21 | C22 | C25 | H11 | 0.4° | 90.0° |
| C21 | C22 | C25 | H12 | 120.4° | 150.0° |
| C21 | C22 | C25 | H13 | 119.6° | 30.0° |
| C21 | C20 | C16 | H5 | 121.5° | 120.0° |
| C21 | C20 | C16 | H6 | 121.5° | 120.0° |
| C21 | C20 | C16 | C17 | 150.4° | 80.0° |
| C21 | C20 | C16 | C15 | 31.9° | 100.0° |
| C21 | C20 | H5 | H6 | 115.2° | 120.0° |
| C20 | C16 | C17 | O3 | 1.4° | 0.0° |
| C20 | C16 | C17 | C15 | 177.9° | 180.0° |
| C20 | C16 | C17 | C18 | 178.4° | 180.0° |
| C20 | C16 | C15 | C14 | 178.7° | 180.0° |
| C20 | C16 | C15 | H2 | 1.3° | 0.0° |
| C16 | C20 | H5 | H6 | 115.2° | 120.0° |
| C16 | C20 | C21 | H7 | 44.7° | 53.8° |
| O3 | C17 | C16 | C18 | 179.8° | 179.9° |
| O3 | C17 | C16 | C15 | 179.2° | 180.0° |
| O3 | C17 | C18 | C19 | 180.0° | 180.0° |
| O3 | C17 | C18 | H3 | 0.0° | 0.0° |
| C17 | C16 | C15 | C14 | 1.0° | 0.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.1° |
| C17 | C16 | C15 | H2 | 179.0° | 180.0° |
| C16 | C17 | C18 | H3 | 179.8° | 180.0° |
| C17 | C16 | C20 | H5 | 88.1° | 40.0° |
| C17 | C16 | C20 | H6 | 28.9° | 160.1° |
| C16 | C17 | O3 | H14 | 180.0° | 90.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.1° |
| C16 | C15 | C14 | H2 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 0.8° | 0.0° |
| C16 | C15 | C14 | C13 | 179.4° | 179.7° |
| C15 | C16 | C20 | H5 | 89.6° | 140.0° |
| C15 | C16 | C20 | H6 | 153.4° | 20.0° |
| C17 | C18 | C19 | H3 | 180.0° | 179.9° |
| C17 | C18 | C19 | C14 | 0.5° | 0.1° |
| C17 | C18 | C19 | H4 | 179.5° | 179.7° |
| C18 | C17 | O3 | H14 | 0.2° | 90.1° |
| C15 | C14 | C19 | C18 | 0.0° | 0.0° |
| C15 | C14 | C19 | C13 | 179.8° | 179.7° |
| C15 | C14 | C13 | O2 | 17.4° | 0.3° |
| C15 | C14 | C13 | O1 | 163.0° | 179.7° |
| C15 | C14 | C19 | H4 | 180.0° | 179.7° |
| C18 | C19 | C14 | H4 | 180.0° | 179.8° |
| C18 | C19 | C14 | C13 | 179.8° | 179.8° |
| C19 | C14 | C13 | O2 | 162.8° | 180.0° |
| C19 | C14 | C13 | O1 | 16.8° | 0.0° |
| C19 | C14 | C15 | H2 | 179.2° | 180.0° |
| C14 | C19 | C18 | H3 | 179.5° | 180.0° |
| C14 | C13 | O2 | O1 | 179.7° | 180.0° |
| C14 | C13 | O1 | H1 | 179.7° | 180.0° |
| C13 | C14 | C15 | H2 | 0.6° | 0.3° |
| C13 | C14 | C19 | H4 | 0.2° | 0.0° |
| O2 | C13 | O1 | H1 | 0.0° | 0.0° |
| H3 | C18 | C19 | H4 | 0.5° | 0.3° |
| H5 | C20 | C21 | H7 | 166.2° | 66.3° |
| H6 | C20 | C21 | H7 | 76.8° | 173.7° |
| H8 | C24 | H9 | H10 | 120.0° | 120.0° |
| H11 | C25 | H12 | H13 | 120.0° | 120.0° |
