A1JDD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | O14 | sing | 1.36Å | 1.36Å | |
| C10 | C15 | sing | 1.48Å | 1.49Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C21 | sing | 1.53Å | 1.54Å | |
| C7 | C22 | sing | 1.53Å | 1.54Å | |
| C2 | C23 | sing | 1.48Å | 1.48Å | |
| C23 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | O29 | sing | 1.36Å | 1.36Å | |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21C | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22C | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| O29 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 117.7° | 119.7° |
| C1 | C2 | C23 | 124.1° | 120.2° |
| C2 | C1 | O29 | 122.8° | 120.1° |
| C2 | C1 | C6 | 120.4° | 119.8° |
| C2 | C3 | C4 | 122.1° | 119.9° |
| C3 | C2 | C23 | 118.1° | 120.2° |
| C2 | C3 | H3 | 118.9° | 120.0° |
| C3 | C4 | C5 | 119.0° | 120.3° |
| C3 | C4 | C7 | 119.0° | 119.8° |
| C4 | C3 | H3 | 118.9° | 120.1° |
| C4 | C5 | C6 | 120.4° | 120.3° |
| C5 | C4 | C7 | 121.9° | 119.9° |
| C4 | C5 | H5 | 119.8° | 119.8° |
| C5 | C6 | C1 | 120.3° | 120.1° |
| C6 | C5 | H5 | 119.8° | 119.9° |
| C5 | C6 | H6 | 119.8° | 119.9° |
| C4 | C7 | C8 | 107.8° | 109.5° |
| C4 | C7 | C21 | 111.2° | 109.5° |
| C4 | C7 | C22 | 108.6° | 109.5° |
| C7 | C8 | C9 | 120.8° | 119.8° |
| C8 | C7 | C21 | 112.4° | 109.5° |
| C8 | C7 | C22 | 109.0° | 109.5° |
| C7 | C8 | C13 | 120.5° | 119.9° |
| C8 | C9 | C10 | 122.1° | 119.9° |
| C9 | C8 | C13 | 118.7° | 120.3° |
| C8 | C9 | H9 | 119.0° | 120.1° |
| C9 | C10 | C11 | 117.8° | 119.7° |
| C9 | C10 | C15 | 118.5° | 120.2° |
| C10 | C9 | H9 | 118.9° | 120.0° |
| C10 | C11 | C12 | 120.5° | 119.7° |
| C10 | C11 | O14 | 120.8° | 120.1° |
| C11 | C10 | C15 | 123.5° | 120.1° |
| C11 | C12 | C13 | 120.3° | 120.1° |
| C12 | C11 | O14 | 118.7° | 120.2° |
| C11 | C12 | H12 | 119.9° | 119.9° |
| C12 | C13 | C8 | 120.6° | 120.3° |
| C12 | C13 | H13 | 119.7° | 119.8° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C11 | O14 | H14 | 109.5° | 114.0° |
| C10 | C15 | C16 | 120.6° | 120.1° |
| C10 | C15 | C20 | 121.0° | 120.1° |
| C15 | C16 | C17 | 120.7° | 119.8° |
| C16 | C15 | C20 | 118.2° | 119.8° |
| C15 | C16 | H16 | 119.7° | 120.1° |
| C16 | C17 | C18 | 120.4° | 120.1° |
| C16 | C17 | H17 | 119.8° | 119.9° |
| C17 | C16 | H16 | 119.6° | 120.1° |
| C17 | C18 | C19 | 119.6° | 120.2° |
| C18 | C17 | H17 | 119.8° | 120.0° |
| C17 | C18 | H18 | 120.2° | 119.9° |
| C18 | C19 | C20 | 120.4° | 120.2° |
| C19 | C18 | H18 | 120.2° | 119.9° |
| C18 | C19 | H19 | 119.8° | 119.9° |
| C19 | C20 | C15 | 120.7° | 119.8° |
| C19 | C20 | H20 | 119.7° | 120.1° |
| C20 | C19 | H19 | 119.8° | 119.9° |
| C21 | C7 | C22 | 107.9° | 109.5° |
| C7 | C21 | H21C | 109.5° | 109.5° |
| C7 | C21 | H21B | 109.5° | 109.5° |
| C7 | C21 | H21A | 109.5° | 109.5° |
| C7 | C22 | H22B | 109.5° | 109.5° |
| C7 | C22 | H22A | 109.5° | 109.5° |
| C7 | C22 | H22C | 109.5° | 109.5° |
| C2 | C23 | C24 | 120.4° | 120.1° |
| C2 | C23 | C28 | 121.7° | 120.1° |
| C23 | C24 | C25 | 120.9° | 119.9° |
| C24 | C23 | C28 | 117.9° | 119.8° |
| C23 | C24 | H24 | 119.5° | 120.0° |
| C24 | C25 | C26 | 120.2° | 120.1° |
| C25 | C24 | H24 | 119.6° | 120.1° |
| C24 | C25 | H25 | 119.9° | 120.0° |
| C25 | C26 | C27 | 119.9° | 120.2° |
| C26 | C25 | H25 | 119.9° | 119.9° |
| C25 | C26 | H26 | 120.0° | 119.9° |
| C26 | C27 | C28 | 120.2° | 120.1° |
| C27 | C26 | H26 | 120.1° | 119.9° |
| C26 | C27 | H27 | 119.9° | 119.9° |
| C27 | C28 | C23 | 121.0° | 119.9° |
| C28 | C27 | H27 | 119.9° | 120.0° |
| C27 | C28 | H28 | 119.5° | 120.0° |
| O29 | C1 | C6 | 116.7° | 120.2° |
| C1 | O29 | H29 | 109.5° | 114.0° |
| C1 | C6 | H6 | 119.8° | 120.0° |
| C8 | C13 | H13 | 119.7° | 119.9° |
| C15 | C20 | H20 | 119.7° | 120.1° |
| C23 | C28 | H28 | 119.5° | 120.1° |
| H21C | C21 | H21B | 109.5° | 109.5° |
| H21C | C21 | H21A | 109.4° | 109.4° |
| H21B | C21 | H21A | 109.4° | 109.5° |
| H22B | C22 | H22A | 109.4° | 109.5° |
| H22B | C22 | H22C | 109.5° | 109.5° |
| H22A | C22 | H22C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C23 | 178.3° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.5° |
| C1 | C2 | C23 | C24 | 162.8° | 50.1° |
| C2 | C1 | O29 | C6 | 177.4° | 179.8° |
| C1 | C2 | C23 | C28 | 18.6° | 129.7° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | H6 | 179.7° | 179.9° |
| C2 | C1 | O29 | H29 | 180.0° | 90.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | C7 | 175.4° | 180.0° |
| C3 | C2 | C23 | C24 | 19.0° | 130.0° |
| C3 | C2 | C1 | O29 | 177.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.2° |
| C3 | C2 | C23 | C28 | 159.6° | 50.2° |
| C3 | C4 | C5 | C7 | 175.4° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C7 | C8 | 93.9° | 54.7° |
| C3 | C4 | C7 | C21 | 142.5° | 174.7° |
| C3 | C4 | C7 | C22 | 24.0° | 65.3° |
| C4 | C3 | C2 | C23 | 178.2° | 180.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C5 | C4 | C7 | C8 | 81.5° | 125.4° |
| C5 | C4 | C7 | C21 | 42.0° | 5.4° |
| C5 | C4 | C7 | C22 | 160.6° | 114.6° |
| C4 | C5 | C6 | C1 | 0.0° | 0.5° |
| C5 | C4 | C3 | H3 | 179.8° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | C7 | 175.2° | 179.8° |
| C5 | C6 | C1 | O29 | 177.2° | 179.7° |
| C5 | C6 | C1 | H6 | 180.0° | 179.6° |
| C4 | C7 | C8 | C21 | 122.8° | 120.0° |
| C4 | C7 | C8 | C22 | 117.7° | 120.0° |
| C4 | C7 | C8 | C9 | 103.2° | 56.8° |
| C4 | C7 | C21 | C22 | 119.0° | 120.0° |
| C4 | C7 | C8 | C13 | 78.1° | 123.3° |
| C7 | C4 | C3 | H3 | 4.6° | 0.0° |
| C7 | C4 | C5 | H5 | 4.8° | 0.1° |
| C4 | C7 | C21 | H21C | 180.0° | 60.0° |
| C4 | C7 | C21 | H21B | 60.0° | 180.0° |
| C4 | C7 | C21 | H21A | 60.0° | 60.0° |
| C4 | C7 | C22 | H22B | 180.0° | 60.0° |
| C4 | C7 | C22 | H22A | 60.0° | 180.0° |
| C4 | C7 | C22 | H22C | 60.0° | 60.0° |
| C7 | C8 | C9 | C13 | 178.8° | 179.9° |
| C7 | C8 | C9 | C10 | 178.3° | 179.5° |
| C7 | C8 | C13 | C12 | 178.5° | 179.3° |
| C8 | C7 | C21 | C22 | 120.2° | 120.0° |
| C7 | C8 | C13 | H13 | 1.5° | 0.1° |
| C8 | C7 | C21 | H21C | 59.1° | 180.0° |
| C8 | C7 | C21 | H21B | 60.9° | 60.0° |
| C8 | C7 | C21 | H21A | 179.1° | 60.0° |
| C8 | C7 | C22 | H22B | 62.9° | 60.0° |
| C8 | C7 | C22 | H22A | 177.1° | 60.0° |
| C8 | C7 | C22 | H22C | 57.1° | 180.0° |
| C7 | C8 | C9 | H9 | 1.7° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.4° |
| C8 | C9 | C10 | C11 | 0.4° | 0.1° |
| C9 | C8 | C13 | C12 | 0.2° | 0.8° |
| C8 | C9 | C10 | C15 | 175.6° | 179.7° |
| C9 | C8 | C7 | C21 | 19.6° | 63.2° |
| C9 | C8 | C7 | C22 | 139.1° | 176.8° |
| C9 | C8 | C13 | H13 | 179.8° | 180.0° |
| C9 | C10 | C11 | C15 | 175.8° | 179.8° |
| C9 | C10 | C11 | C12 | 0.0° | 0.2° |
| C9 | C10 | C11 | O14 | 178.1° | 179.8° |
| C9 | C10 | C15 | C16 | 41.4° | 49.7° |
| C10 | C9 | C8 | C13 | 0.5° | 0.6° |
| C9 | C10 | C15 | C20 | 132.8° | 130.2° |
| C10 | C11 | C12 | O14 | 178.1° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | C15 | C16 | 142.9° | 130.0° |
| C11 | C10 | C15 | C20 | 42.9° | 50.0° |
| C10 | C11 | C12 | H12 | 179.8° | 179.9° |
| C11 | C10 | C9 | H9 | 179.6° | 179.5° |
| C10 | C11 | O14 | H14 | 180.0° | 90.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | C15 | 175.7° | 180.0° |
| C11 | C12 | C13 | C8 | 0.1° | 0.5° |
| C11 | C12 | C13 | H13 | 179.9° | 179.7° |
| C12 | C11 | O14 | H14 | 1.9° | 90.0° |
| C13 | C12 | C11 | O14 | 177.9° | 180.0° |
| C12 | C13 | C8 | H13 | 180.0° | 179.2° |
| O14 | C11 | C10 | C15 | 2.3° | 0.0° |
| O14 | C11 | C12 | H12 | 2.1° | 0.1° |
| C10 | C15 | C16 | C20 | 174.3° | 180.0° |
| C10 | C15 | C16 | C17 | 174.0° | 179.5° |
| C10 | C15 | C20 | C19 | 174.0° | 179.2° |
| C10 | C15 | C20 | H20 | 6.0° | 0.0° |
| C10 | C15 | C16 | H16 | 6.0° | 0.6° |
| C15 | C10 | C9 | H9 | 4.4° | 0.3° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C16 | C15 | C20 | C19 | 0.3° | 0.8° |
| C15 | C16 | C17 | H17 | 179.8° | 179.7° |
| C16 | C15 | C20 | H20 | 179.7° | 179.9° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.1° | 0.3° |
| C17 | C16 | C15 | C20 | 0.3° | 0.5° |
| C16 | C17 | C18 | H18 | 179.9° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C18 | C17 | C16 | H16 | 179.8° | 180.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C15 | 0.2° | 0.5° |
| C19 | C18 | C17 | H17 | 179.9° | 180.0° |
| C18 | C19 | C20 | H20 | 179.8° | 179.8° |
| C19 | C20 | C15 | H20 | 180.0° | 179.3° |
| C20 | C19 | C18 | H18 | 179.9° | 180.0° |
| C21 | C7 | C8 | C13 | 159.1° | 116.7° |
| C7 | C21 | H21C | H21B | 120.0° | 120.0° |
| C7 | C21 | H21C | H21A | 120.0° | 120.0° |
| C7 | C21 | H21B | H21A | 120.0° | 120.0° |
| C21 | C7 | C22 | H22B | 59.4° | 180.0° |
| C21 | C7 | C22 | H22A | 60.6° | 60.0° |
| C21 | C7 | C22 | H22C | 179.4° | 60.0° |
| C22 | C7 | C8 | C13 | 39.6° | 3.3° |
| C22 | C7 | C21 | H21C | 61.0° | 60.0° |
| C22 | C7 | C21 | H21B | 178.9° | 60.0° |
| C22 | C7 | C21 | H21A | 59.0° | 180.0° |
| C7 | C22 | H22B | H22A | 120.0° | 120.0° |
| C7 | C22 | H22B | H22C | 120.0° | 120.0° |
| C7 | C22 | H22A | H22C | 120.0° | 120.0° |
| C2 | C23 | C24 | C28 | 178.7° | 179.8° |
| C2 | C23 | C24 | C25 | 178.7° | 180.0° |
| C2 | C23 | C28 | C27 | 178.7° | 179.7° |
| C23 | C2 | C1 | O29 | 4.8° | 0.0° |
| C23 | C2 | C1 | C6 | 177.9° | 179.8° |
| C23 | C2 | C3 | H3 | 1.8° | 0.0° |
| C2 | C23 | C24 | H24 | 1.3° | 0.1° |
| C2 | C23 | C28 | H28 | 1.3° | 0.2° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C24 | C23 | C28 | C27 | 0.1° | 0.5° |
| C23 | C24 | C25 | H25 | 180.0° | 180.0° |
| C24 | C23 | C28 | H28 | 179.9° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C25 | C24 | C23 | C28 | 0.1° | 0.2° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.2° |
| C26 | C25 | C24 | H24 | 180.0° | 180.0° |
| C25 | C26 | C27 | H27 | 179.9° | 180.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.8° |
| C26 | C27 | C28 | C23 | 0.0° | 0.5° |
| C27 | C26 | C25 | H25 | 179.9° | 180.0° |
| C26 | C27 | C28 | H28 | 180.0° | 180.0° |
| C27 | C28 | C23 | H28 | 180.0° | 179.5° |
| C28 | C27 | C26 | H26 | 179.9° | 179.8° |
| O29 | C1 | C6 | H6 | 2.8° | 0.2° |
| C1 | C6 | C5 | H5 | 180.0° | 179.7° |
| C6 | C1 | O29 | H29 | 2.6° | 90.2° |
| C8 | C13 | C12 | H12 | 179.9° | 179.4° |
| C13 | C8 | C9 | H9 | 179.5° | 180.0° |
| C20 | C15 | C16 | H16 | 179.7° | 179.4° |
| C15 | C20 | C19 | H19 | 179.8° | 179.4° |
| C28 | C23 | C24 | H24 | 180.0° | 179.7° |
| C23 | C28 | C27 | H27 | 180.0° | 179.7° |
| H5 | C5 | C6 | H6 | 0.0° | 0.2° |
| H13 | C13 | C12 | H12 | 0.1° | 0.2° |
| H17 | C17 | C16 | H16 | 0.2° | 0.4° |
| H17 | C17 | C18 | H18 | 0.1° | 0.1° |
| H20 | C20 | C19 | H19 | 0.2° | 0.2° |
| H21C | C21 | H21B | H21A | 120.0° | 120.0° |
| H22B | C22 | H22A | H22C | 120.0° | 120.0° |
| H24 | C24 | C25 | H25 | 0.0° | 0.1° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
| H25 | C25 | C26 | H26 | 0.0° | 0.0° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| H27 | C27 | C28 | H28 | 0.0° | 0.2° |
