A1D7U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | O02 | sing | 1.36Å | 1.39Å | |
| C14 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| O02 | C09 | sing | 1.36Å | 1.37Å | |
| C19 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | O01 | sing | 1.36Å | 1.39Å | |
| C08 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| O01 | C06 | sing | 1.43Å | 1.43Å | |
| C06 | C07 | sing | 1.53Å | 1.59Å | |
| C07 | N05 | sing | 1.46Å | 1.53Å | |
| O03 | C18 | sing | 1.45Å | 1.46Å | |
| O03 | C15 | sing | 1.35Å | 1.36Å | |
| N05 | C15 | sing | 1.35Å | 1.39Å | |
| C18 | C22 | sing | 1.53Å | 1.54Å | |
| C15 | O04 | doub | 1.21Å | 1.23Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| N05 | H9 | sing | 0.97Å | 1.00Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C20 | C21 | 120.5° | 120.1° |
| C20 | C17 | C14 | 119.4° | 119.9° |
| C20 | C17 | H3 | 120.3° | 120.0° |
| C17 | C20 | H4 | 119.8° | 120.0° |
| C20 | C21 | C19 | 119.4° | 120.1° |
| C21 | C20 | H4 | 119.8° | 119.9° |
| C20 | C21 | H5 | 120.3° | 120.0° |
| C17 | C14 | O02 | 119.5° | 120.0° |
| C17 | C14 | C16 | 121.0° | 119.9° |
| C14 | C17 | H3 | 120.3° | 120.0° |
| C21 | C19 | C16 | 120.1° | 120.1° |
| C19 | C21 | H5 | 120.3° | 119.9° |
| C21 | C19 | H19 | 119.9° | 120.0° |
| O02 | C14 | C16 | 119.5° | 120.1° |
| C14 | O02 | C09 | 123.5° | 118.0° |
| C14 | C16 | C19 | 119.6° | 120.0° |
| C14 | C16 | H16 | 120.2° | 120.0° |
| C11 | C13 | C09 | 118.9° | 120.0° |
| C13 | C11 | C08 | 120.8° | 120.0° |
| C11 | C13 | H2 | 120.6° | 120.0° |
| C13 | C11 | H14 | 119.6° | 120.0° |
| C13 | C09 | O02 | 119.0° | 120.0° |
| C13 | C09 | C12 | 121.0° | 120.0° |
| C09 | C13 | H2 | 120.5° | 120.0° |
| O02 | C09 | C12 | 119.9° | 120.0° |
| C19 | C16 | H16 | 120.2° | 120.0° |
| C16 | C19 | H19 | 119.9° | 120.0° |
| C11 | C08 | O01 | 120.3° | 120.0° |
| C11 | C08 | C10 | 119.0° | 120.0° |
| C08 | C11 | H14 | 119.6° | 120.0° |
| C09 | C12 | C10 | 119.7° | 120.0° |
| C09 | C12 | H15 | 120.1° | 120.0° |
| O01 | C08 | C10 | 120.7° | 120.0° |
| C08 | O01 | C06 | 116.2° | 117.0° |
| C08 | C10 | C12 | 120.6° | 120.1° |
| C08 | C10 | H1 | 119.7° | 120.0° |
| C12 | C10 | H1 | 119.7° | 120.0° |
| C10 | C12 | H15 | 120.1° | 120.0° |
| O01 | C06 | C07 | 112.8° | 109.5° |
| O01 | C06 | H10 | 108.7° | 109.5° |
| O01 | C06 | H11 | 108.6° | 109.5° |
| C06 | C07 | N05 | 111.0° | 109.5° |
| C07 | C06 | H10 | 108.6° | 109.5° |
| C07 | C06 | H11 | 108.6° | 109.5° |
| C06 | C07 | H12 | 109.1° | 109.5° |
| C06 | C07 | H13 | 109.1° | 109.4° |
| C07 | N05 | C15 | 122.2° | 120.0° |
| C07 | N05 | H9 | 118.9° | 120.0° |
| N05 | C07 | H12 | 109.1° | 109.5° |
| N05 | C07 | H13 | 109.1° | 109.5° |
| C18 | O03 | C15 | 118.7° | 117.0° |
| O03 | C18 | C22 | 114.1° | 109.4° |
| O03 | C18 | H17 | 108.3° | 109.5° |
| O03 | C18 | H18 | 108.3° | 109.5° |
| O03 | C15 | N05 | 120.6° | 120.0° |
| O03 | C15 | O04 | 117.6° | 120.0° |
| N05 | C15 | O04 | 121.8° | 120.0° |
| C15 | N05 | H9 | 118.9° | 120.1° |
| C18 | C22 | H6 | 109.5° | 109.5° |
| C18 | C22 | H7 | 109.5° | 109.5° |
| C18 | C22 | H8 | 109.5° | 109.5° |
| C22 | C18 | H17 | 108.3° | 109.4° |
| C22 | C18 | H18 | 108.3° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H6 | C22 | H8 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.4° | 109.5° |
| H10 | C06 | H11 | 109.5° | 109.4° |
| H12 | C07 | H13 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C20 | C21 | H4 | 180.0° | 180.0° |
| C20 | C17 | C14 | H3 | 180.0° | 179.7° |
| C17 | C20 | C21 | C19 | 0.1° | 0.0° |
| C20 | C17 | C14 | O02 | 180.0° | 179.7° |
| C20 | C17 | C14 | C16 | 0.2° | 0.3° |
| C17 | C20 | C21 | H5 | 179.9° | 179.9° |
| C21 | C20 | C17 | C14 | 0.0° | 0.0° |
| C20 | C21 | C19 | H5 | 180.0° | 180.0° |
| C20 | C21 | C19 | C16 | 0.1° | 0.3° |
| C21 | C20 | C17 | H3 | 180.0° | 179.7° |
| C20 | C21 | C19 | H19 | 180.0° | 180.0° |
| C17 | C14 | O02 | C16 | 179.9° | 180.0° |
| C17 | C14 | O02 | C09 | 121.2° | 89.9° |
| C17 | C14 | C16 | C19 | 0.3° | 0.5° |
| C14 | C17 | C20 | H4 | 180.0° | 180.0° |
| C17 | C14 | C16 | H16 | 179.7° | 180.0° |
| C21 | C19 | C16 | C14 | 0.2° | 0.6° |
| C21 | C19 | C16 | H19 | 180.0° | 179.6° |
| C19 | C21 | C20 | H4 | 179.9° | 180.0° |
| C21 | C19 | C16 | H16 | 179.7° | 180.0° |
| C14 | O02 | C09 | C13 | 114.3° | 0.5° |
| O02 | C14 | C16 | C19 | 179.9° | 179.4° |
| C14 | O02 | C09 | C12 | 65.7° | 179.7° |
| O02 | C14 | C17 | H3 | 0.0° | 0.0° |
| O02 | C14 | C16 | H16 | 0.2° | 0.0° |
| C16 | C14 | O02 | C09 | 58.9° | 90.1° |
| C14 | C16 | C19 | H16 | 180.0° | 179.4° |
| C16 | C14 | C17 | H3 | 179.8° | 180.0° |
| C14 | C16 | C19 | H19 | 179.8° | 179.8° |
| C11 | C13 | C09 | H2 | 180.0° | 179.7° |
| C11 | C13 | C09 | O02 | 179.8° | 179.9° |
| C13 | C11 | C08 | H14 | 180.0° | 180.0° |
| C11 | C13 | C09 | C12 | 0.1° | 0.2° |
| C13 | C11 | C08 | O01 | 179.9° | 180.0° |
| C13 | C11 | C08 | C10 | 0.1° | 0.0° |
| C13 | C09 | O02 | C12 | 180.0° | 179.8° |
| C09 | C13 | C11 | C08 | 0.1° | 0.3° |
| C13 | C09 | C12 | C10 | 0.2° | 0.1° |
| C09 | C13 | C11 | H14 | 179.9° | 179.8° |
| C13 | C09 | C12 | H15 | 179.7° | 180.0° |
| O02 | C09 | C12 | C10 | 179.7° | 179.8° |
| O02 | C09 | C13 | H2 | 0.2° | 0.2° |
| O02 | C09 | C12 | H15 | 0.3° | 0.1° |
| C16 | C19 | C21 | H5 | 180.0° | 179.7° |
| C11 | C08 | O01 | C10 | 179.8° | 179.9° |
| C11 | C08 | C10 | C12 | 0.3° | 0.3° |
| C11 | C08 | O01 | C06 | 137.6° | 0.0° |
| C11 | C08 | C10 | H1 | 179.7° | 179.9° |
| C08 | C11 | C13 | H2 | 179.9° | 180.0° |
| C09 | C12 | C10 | C08 | 0.3° | 0.3° |
| C09 | C12 | C10 | H15 | 180.0° | 179.9° |
| C09 | C12 | C10 | H1 | 179.7° | 180.0° |
| C12 | C09 | C13 | H2 | 179.9° | 180.0° |
| O01 | C08 | C10 | C12 | 180.0° | 179.7° |
| C08 | O01 | C06 | C07 | 100.1° | 180.0° |
| O01 | C08 | C10 | H1 | 0.0° | 0.0° |
| C08 | O01 | C06 | H10 | 139.3° | 60.0° |
| C08 | O01 | C06 | H11 | 20.4° | 60.0° |
| O01 | C08 | C11 | H14 | 0.0° | 0.1° |
| C08 | C10 | C12 | H1 | 180.0° | 179.7° |
| C10 | C08 | O01 | C06 | 42.1° | 180.0° |
| C10 | C08 | C11 | H14 | 179.8° | 180.0° |
| C08 | C10 | C12 | H15 | 179.7° | 179.8° |
| O01 | C06 | C07 | H10 | 120.5° | 120.0° |
| O01 | C06 | C07 | H11 | 120.5° | 120.0° |
| O01 | C06 | C07 | N05 | 91.8° | 65.0° |
| O01 | C06 | H10 | H11 | 118.5° | 120.0° |
| O01 | C06 | C07 | H12 | 147.9° | 55.0° |
| O01 | C06 | C07 | H13 | 28.4° | 175.0° |
| C06 | C07 | N05 | H12 | 120.2° | 120.0° |
| C06 | C07 | N05 | H13 | 120.2° | 119.9° |
| C06 | C07 | N05 | C15 | 98.6° | 180.0° |
| C06 | C07 | N05 | H9 | 81.4° | 0.1° |
| C07 | C06 | H10 | H11 | 118.5° | 120.0° |
| C06 | C07 | H12 | H13 | 119.3° | 119.9° |
| C07 | N05 | C15 | O03 | 38.3° | 180.0° |
| C07 | N05 | C15 | H9 | 180.0° | 180.0° |
| C07 | N05 | C15 | O04 | 142.1° | 0.0° |
| N05 | C07 | C06 | H10 | 28.7° | 55.0° |
| N05 | C07 | C06 | H11 | 147.7° | 175.0° |
| N05 | C07 | H12 | H13 | 119.3° | 120.1° |
| C18 | O03 | C15 | N05 | 156.2° | 180.0° |
| O03 | C18 | C22 | H17 | 120.7° | 120.0° |
| O03 | C18 | C22 | H18 | 120.7° | 120.0° |
| C18 | O03 | C15 | O04 | 23.5° | 0.0° |
| O03 | C18 | C22 | H6 | 180.0° | 180.0° |
| O03 | C18 | C22 | H7 | 60.0° | 60.0° |
| O03 | C18 | C22 | H8 | 60.0° | 60.0° |
| O03 | C18 | H17 | H18 | 117.9° | 120.0° |
| O03 | C15 | N05 | O04 | 179.7° | 180.0° |
| C15 | O03 | C18 | C22 | 143.9° | 180.0° |
| O03 | C15 | N05 | H9 | 141.7° | 0.1° |
| C15 | O03 | C18 | H17 | 23.2° | 60.0° |
| C15 | O03 | C18 | H18 | 95.5° | 60.0° |
| C15 | N05 | C07 | H12 | 21.6° | 60.0° |
| C15 | N05 | C07 | H13 | 141.2° | 60.1° |
| C18 | C22 | H6 | H7 | 120.0° | 120.0° |
| C18 | C22 | H6 | H8 | 120.0° | 120.0° |
| C18 | C22 | H7 | H8 | 120.0° | 120.0° |
| C22 | C18 | H17 | H18 | 117.9° | 120.0° |
| O04 | C15 | N05 | H9 | 37.9° | 180.0° |
| H1 | C10 | C12 | H15 | 0.4° | 0.1° |
| H2 | C13 | C11 | H14 | 0.1° | 0.0° |
| H3 | C17 | C20 | H4 | 0.0° | 0.3° |
| H4 | C20 | C21 | H5 | 0.1° | 0.0° |
| H5 | C21 | C19 | H19 | 0.0° | 0.0° |
| H6 | C22 | H7 | H8 | 120.0° | 120.0° |
| H6 | C22 | C18 | H17 | 59.3° | 60.0° |
| H6 | C22 | C18 | H18 | 59.3° | 60.0° |
| H7 | C22 | C18 | H17 | 179.3° | 60.0° |
| H7 | C22 | C18 | H18 | 60.7° | 180.0° |
| H8 | C22 | C18 | H17 | 60.7° | 180.0° |
| H8 | C22 | C18 | H18 | 179.3° | 60.0° |
| H9 | N05 | C07 | H12 | 158.4° | 119.9° |
| H9 | N05 | C07 | H13 | 38.8° | 120.0° |
| H10 | C06 | C07 | H12 | 91.5° | 175.0° |
| H10 | C06 | C07 | H13 | 148.9° | 65.0° |
| H11 | C06 | C07 | H12 | 27.4° | 65.0° |
| H11 | C06 | C07 | H13 | 92.1° | 55.0° |
| H16 | C16 | C19 | H19 | 0.2° | 0.3° |
