A1EKZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C19 | O17 | sing | 1.45Å | 1.40Å | |
| C20 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| O17 | C16 | sing | 1.35Å | 1.40Å | |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | O11 | sing | 1.43Å | 1.41Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C16 | O18 | doub | 1.21Å | 1.18Å | |
| C16 | C09 | sing | 1.47Å | 1.53Å | |
| O11 | C10 | sing | 1.35Å | 1.41Å | |
| C14 | C15 | doub | 1.31Å | 1.32Å | |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| C09 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | C05 | sing | 1.41Å | 1.44Å | Aromatic |
| C08 | C07 | doub | 1.36Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.43Å | Aromatic |
| C05 | C04 | sing | 1.42Å | 1.36Å | Aromatic |
| C06 | C01 | sing | 1.36Å | 1.39Å | Aromatic |
| C07 | C04 | sing | 1.41Å | 1.42Å | Aromatic |
| C04 | C03 | doub | 1.40Å | 1.43Å | Aromatic |
| C01 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.36Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C02 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | O17 | 111.0° | 109.5° |
| C19 | C20 | C25 | 119.4° | 120.0° |
| C19 | C20 | C21 | 120.6° | 120.0° |
| C20 | C19 | H14 | 109.1° | 109.5° |
| C20 | C19 | H15 | 109.1° | 109.5° |
| C19 | O17 | C16 | 117.7° | 117.0° |
| O17 | C19 | H14 | 109.1° | 109.5° |
| O17 | C19 | H15 | 109.1° | 109.4° |
| C25 | C20 | C21 | 120.1° | 120.0° |
| C20 | C25 | C24 | 120.0° | 120.0° |
| C20 | C25 | H20 | 120.0° | 120.0° |
| C20 | C21 | C22 | 119.9° | 120.0° |
| C20 | C21 | H16 | 120.0° | 120.0° |
| O17 | C16 | O18 | 119.5° | 120.0° |
| O17 | C16 | C09 | 123.1° | 120.0° |
| C25 | C24 | C23 | 119.8° | 120.0° |
| C25 | C24 | H19 | 120.1° | 120.0° |
| C24 | C25 | H20 | 120.0° | 120.0° |
| C21 | C22 | C23 | 119.9° | 120.0° |
| C22 | C21 | H16 | 120.0° | 120.0° |
| C21 | C22 | H17 | 120.0° | 120.0° |
| C24 | C23 | C22 | 120.3° | 120.0° |
| C24 | C23 | H18 | 119.8° | 120.0° |
| C23 | C24 | H19 | 120.1° | 120.0° |
| C23 | C22 | H17 | 120.1° | 120.0° |
| C22 | C23 | H18 | 119.9° | 120.0° |
| O11 | C12 | C13 | 113.1° | 109.4° |
| C12 | O11 | C10 | 118.3° | 117.0° |
| O11 | C12 | H3 | 108.6° | 109.5° |
| O11 | C12 | H4 | 108.6° | 109.4° |
| C12 | C13 | C14 | 111.6° | 109.5° |
| C12 | C13 | H1 | 108.9° | 109.5° |
| C12 | C13 | H2 | 108.9° | 109.6° |
| C13 | C12 | H3 | 108.6° | 109.5° |
| C13 | C12 | H4 | 108.5° | 109.5° |
| O18 | C16 | C09 | 117.4° | 120.0° |
| C16 | C09 | C10 | 124.4° | 119.8° |
| C16 | C09 | C08 | 115.8° | 119.8° |
| O11 | C10 | C09 | 122.1° | 120.4° |
| O11 | C10 | C05 | 118.9° | 120.4° |
| C15 | C14 | C13 | 119.5° | 120.0° |
| C15 | C14 | H11 | 120.3° | 120.0° |
| C14 | C15 | H12 | 120.0° | 120.0° |
| C14 | C15 | H13 | 120.0° | 120.0° |
| C14 | C13 | H1 | 108.9° | 109.5° |
| C14 | C13 | H2 | 108.9° | 109.4° |
| C13 | C14 | H11 | 120.2° | 120.0° |
| C10 | C09 | C08 | 119.8° | 120.4° |
| C09 | C10 | C05 | 118.9° | 119.3° |
| C09 | C08 | C07 | 120.9° | 120.9° |
| C09 | C08 | H10 | 119.5° | 119.5° |
| C10 | C05 | C06 | 120.4° | 121.1° |
| C10 | C05 | C04 | 120.6° | 119.4° |
| C08 | C07 | C04 | 119.6° | 120.3° |
| C08 | C07 | H9 | 120.2° | 119.8° |
| C07 | C08 | H10 | 119.5° | 119.6° |
| C06 | C05 | C04 | 119.0° | 119.5° |
| C05 | C06 | C01 | 120.4° | 119.7° |
| C05 | C06 | H8 | 119.8° | 120.2° |
| C05 | C04 | C07 | 120.0° | 119.8° |
| C05 | C04 | C03 | 120.6° | 119.2° |
| C06 | C01 | C02 | 120.3° | 120.9° |
| C06 | C01 | H5 | 119.9° | 119.5° |
| C01 | C06 | H8 | 119.8° | 120.1° |
| C07 | C04 | C03 | 119.3° | 121.0° |
| C04 | C07 | H9 | 120.2° | 119.9° |
| C04 | C03 | C02 | 120.1° | 119.8° |
| C04 | C03 | H7 | 119.9° | 120.1° |
| C01 | C02 | C03 | 119.6° | 121.0° |
| C02 | C01 | H5 | 119.9° | 119.6° |
| C01 | C02 | H6 | 120.2° | 119.5° |
| C03 | C02 | H6 | 120.2° | 119.5° |
| C02 | C03 | H7 | 120.0° | 120.2° |
| H1 | C13 | H2 | 109.5° | 109.4° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H12 | C15 | H13 | 120.0° | 120.0° |
| H14 | C19 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | O17 | H14 | 120.2° | 120.1° |
| C20 | C19 | O17 | H15 | 120.2° | 120.0° |
| C19 | C20 | C25 | C21 | 179.1° | 179.7° |
| C20 | C19 | O17 | C16 | 55.9° | 180.0° |
| C19 | C20 | C25 | C24 | 179.6° | 179.7° |
| C19 | C20 | C21 | C22 | 179.6° | 180.0° |
| C20 | C19 | H14 | H15 | 119.3° | 120.0° |
| C19 | C20 | C21 | H16 | 0.4° | 0.0° |
| C19 | C20 | C25 | H20 | 0.4° | 0.0° |
| O17 | C19 | C20 | C25 | 74.6° | 90.0° |
| O17 | C19 | C20 | C21 | 106.2° | 89.8° |
| C19 | O17 | C16 | O18 | 28.4° | 0.0° |
| C19 | O17 | C16 | C09 | 152.1° | 180.0° |
| O17 | C19 | H14 | H15 | 119.3° | 119.9° |
| C20 | C25 | C24 | H20 | 180.0° | 179.7° |
| C25 | C20 | C21 | C22 | 0.5° | 0.3° |
| C20 | C25 | C24 | C23 | 0.2° | 0.6° |
| C25 | C20 | C19 | H14 | 165.1° | 150.0° |
| C25 | C20 | C19 | H15 | 45.6° | 30.0° |
| C25 | C20 | C21 | H16 | 179.5° | 179.7° |
| C20 | C25 | C24 | H19 | 179.8° | 179.7° |
| C21 | C20 | C25 | C24 | 0.5° | 0.5° |
| C20 | C21 | C22 | H16 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C21 | C20 | C19 | H14 | 14.0° | 30.3° |
| C21 | C20 | C19 | H15 | 133.5° | 150.3° |
| C20 | C21 | C22 | H17 | 179.8° | 180.0° |
| C21 | C20 | C25 | H20 | 179.5° | 179.7° |
| O17 | C16 | O18 | C09 | 179.5° | 180.0° |
| O17 | C16 | C09 | C10 | 6.5° | 180.0° |
| O17 | C16 | C09 | C08 | 172.5° | 0.0° |
| C16 | O17 | C19 | H14 | 64.3° | 59.9° |
| C16 | O17 | C19 | H15 | 176.1° | 60.0° |
| C25 | C24 | C23 | H19 | 180.0° | 179.7° |
| C25 | C24 | C23 | C22 | 0.1° | 0.3° |
| C25 | C24 | C23 | H18 | 179.9° | 179.8° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C21 | C22 | C23 | H17 | 180.0° | 180.0° |
| C21 | C22 | C23 | H18 | 179.9° | 180.0° |
| C24 | C23 | C22 | H18 | 180.0° | 179.9° |
| C24 | C23 | C22 | H17 | 179.9° | 180.0° |
| C23 | C24 | C25 | H20 | 179.8° | 179.7° |
| C23 | C22 | C21 | H16 | 179.8° | 180.0° |
| C22 | C23 | C24 | H19 | 179.9° | 180.0° |
| O11 | C12 | C13 | H3 | 120.5° | 120.0° |
| O11 | C12 | C13 | H4 | 120.5° | 119.9° |
| O11 | C12 | C13 | C14 | 151.4° | 180.0° |
| C12 | O11 | C10 | C09 | 79.0° | 90.3° |
| C12 | O11 | C10 | C05 | 102.4° | 90.0° |
| O11 | C12 | C13 | H1 | 88.3° | 60.0° |
| O11 | C12 | C13 | H2 | 31.0° | 60.0° |
| O11 | C12 | H3 | H4 | 118.4° | 120.0° |
| C13 | C12 | O11 | C10 | 60.6° | 180.0° |
| C12 | C13 | C14 | C15 | 123.8° | 125.0° |
| C12 | C13 | C14 | H1 | 120.3° | 120.0° |
| C12 | C13 | C14 | H2 | 120.3° | 120.1° |
| C12 | C13 | H1 | H2 | 119.0° | 120.1° |
| C13 | C12 | H3 | H4 | 118.3° | 120.0° |
| C12 | C13 | C14 | H11 | 56.2° | 55.0° |
| O18 | C16 | C09 | C10 | 173.0° | 0.0° |
| O18 | C16 | C09 | C08 | 8.0° | 180.0° |
| C16 | C09 | C10 | O11 | 1.0° | 0.3° |
| C16 | C09 | C10 | C08 | 179.0° | 180.0° |
| C16 | C09 | C10 | C05 | 179.6° | 180.0° |
| C16 | C09 | C08 | C07 | 179.6° | 180.0° |
| C16 | C09 | C08 | H10 | 0.4° | 0.1° |
| O11 | C10 | C09 | C05 | 178.6° | 179.7° |
| O11 | C10 | C09 | C08 | 180.0° | 179.7° |
| O11 | C10 | C05 | C06 | 0.8° | 0.3° |
| O11 | C10 | C05 | C04 | 179.7° | 179.7° |
| C10 | O11 | C12 | H3 | 178.9° | 60.0° |
| C10 | O11 | C12 | H4 | 60.0° | 60.0° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | H1 | 3.4° | 5.0° |
| C15 | C14 | C13 | H2 | 115.9° | 114.9° |
| C14 | C15 | H12 | H13 | 180.0° | 179.9° |
| C14 | C13 | H1 | H2 | 119.0° | 119.9° |
| C14 | C13 | C12 | H3 | 30.8° | 60.0° |
| C14 | C13 | C12 | H4 | 88.1° | 60.0° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | H13 | 0.0° | 0.0° |
| C10 | C09 | C08 | C07 | 1.3° | 0.0° |
| C09 | C10 | C05 | C06 | 179.4° | 180.0° |
| C09 | C10 | C05 | C04 | 1.1° | 0.0° |
| C10 | C09 | C08 | H10 | 178.7° | 180.0° |
| C08 | C09 | C10 | C05 | 1.4° | 0.0° |
| C09 | C08 | C07 | H10 | 180.0° | 180.0° |
| C09 | C08 | C07 | C04 | 0.8° | 0.0° |
| C09 | C08 | C07 | H9 | 179.2° | 179.9° |
| C10 | C05 | C06 | C04 | 179.5° | 180.0° |
| C10 | C05 | C06 | C01 | 179.4° | 180.0° |
| C10 | C05 | C04 | C07 | 0.6° | 0.1° |
| C10 | C05 | C04 | C03 | 179.5° | 179.9° |
| C10 | C05 | C06 | H8 | 0.6° | 0.0° |
| C08 | C07 | C04 | C05 | 0.4° | 0.1° |
| C08 | C07 | C04 | H9 | 180.0° | 180.0° |
| C08 | C07 | C04 | C03 | 179.7° | 179.9° |
| C05 | C06 | C01 | H8 | 180.0° | 179.9° |
| C06 | C05 | C04 | C07 | 179.9° | 180.0° |
| C06 | C05 | C04 | C03 | 0.0° | 0.1° |
| C05 | C06 | C01 | C02 | 0.1° | 0.1° |
| C05 | C06 | C01 | H5 | 179.9° | 180.0° |
| C04 | C05 | C06 | C01 | 0.2° | 0.1° |
| C05 | C04 | C07 | C03 | 179.9° | 179.9° |
| C05 | C04 | C03 | C02 | 0.2° | 0.1° |
| C05 | C04 | C03 | H7 | 179.8° | 179.9° |
| C04 | C05 | C06 | H8 | 179.8° | 180.0° |
| C05 | C04 | C07 | H9 | 179.6° | 179.9° |
| C06 | C01 | C02 | H5 | 180.0° | 179.9° |
| C06 | C01 | C02 | C03 | 0.1° | 0.1° |
| C06 | C01 | C02 | H6 | 179.9° | 180.0° |
| C07 | C04 | C03 | C02 | 179.9° | 180.0° |
| C07 | C04 | C03 | H7 | 0.1° | 0.1° |
| C04 | C07 | C08 | H10 | 179.2° | 180.0° |
| C04 | C03 | C02 | C01 | 0.3° | 0.1° |
| C04 | C03 | C02 | H7 | 180.0° | 180.0° |
| C04 | C03 | C02 | H6 | 179.7° | 179.9° |
| C03 | C04 | C07 | H9 | 0.4° | 0.0° |
| C01 | C02 | C03 | H6 | 180.0° | 180.0° |
| C01 | C02 | C03 | H7 | 179.7° | 179.9° |
| C02 | C01 | C06 | H8 | 179.9° | 180.0° |
| C03 | C02 | C01 | H5 | 179.9° | 180.0° |
| H1 | C13 | C12 | H3 | 151.1° | 60.0° |
| H1 | C13 | C12 | H4 | 32.2° | 180.0° |
| H1 | C13 | C14 | H11 | 176.5° | 175.1° |
| H2 | C13 | C12 | H3 | 89.5° | 180.0° |
| H2 | C13 | C12 | H4 | 151.6° | 60.0° |
| H2 | C13 | C14 | H11 | 64.1° | 65.0° |
| H5 | C01 | C02 | H6 | 0.1° | 0.0° |
| H5 | C01 | C06 | H8 | 0.1° | 0.1° |
| H6 | C02 | C03 | H7 | 0.3° | 0.0° |
| H9 | C07 | C08 | H10 | 0.8° | 0.0° |
| H11 | C14 | C15 | H12 | 0.0° | 0.1° |
| H11 | C14 | C15 | H13 | 180.0° | 180.0° |
| H16 | C21 | C22 | H17 | 0.2° | 0.0° |
| H17 | C22 | C23 | H18 | 0.1° | 0.0° |
| H18 | C23 | C24 | H19 | 0.1° | 0.0° |
| H19 | C24 | C25 | H20 | 0.2° | 0.0° |
