D5S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C18 | sing | 1.36Å | 1.37Å | |
| O3 | C20 | doub | 1.22Å | 1.22Å | |
| C18 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C14 | sing | 1.47Å | 1.53Å | |
| C20 | O5 | sing | 1.35Å | 1.26Å | |
| C16 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.53Å | |
| C13 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.51Å | 1.53Å | |
| C17 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | O2 | sing | 1.36Å | 1.36Å | |
| C19 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C21 | sing | 1.47Å | 1.54Å | |
| C21 | O6 | doub | 1.22Å | 1.20Å | |
| C21 | O4 | sing | 1.35Å | 1.26Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å | |
| O5 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C18 | C16 | 119.7° | 120.2° |
| O1 | C18 | C14 | 120.0° | 120.1° |
| C18 | O1 | H9 | 109.5° | 113.9° |
| O3 | C20 | C14 | 121.7° | 120.0° |
| O3 | C20 | O5 | 124.3° | 120.0° |
| C16 | C18 | C14 | 120.3° | 119.7° |
| C18 | C16 | C12 | 120.0° | 120.1° |
| C18 | C16 | H7 | 120.0° | 119.9° |
| C18 | C14 | C20 | 119.3° | 120.2° |
| C18 | C14 | C10 | 117.8° | 119.6° |
| C14 | C20 | O5 | 113.9° | 120.0° |
| C20 | C14 | C10 | 122.9° | 120.2° |
| C20 | O5 | H12 | 109.5° | 117.0° |
| C16 | C12 | C8 | 122.0° | 120.4° |
| C16 | C12 | H3 | 119.0° | 119.8° |
| C12 | C16 | H7 | 120.0° | 120.0° |
| C14 | C10 | C8 | 123.9° | 119.9° |
| C14 | C10 | H1 | 118.0° | 120.1° |
| C12 | C8 | C10 | 116.0° | 120.3° |
| C12 | C8 | C7 | 120.9° | 119.8° |
| C8 | C12 | H3 | 119.0° | 119.8° |
| C10 | C8 | C7 | 123.1° | 119.8° |
| C8 | C10 | H1 | 118.1° | 120.0° |
| C8 | C7 | C9 | 121.3° | 109.4° |
| C8 | C7 | H5 | 106.4° | 109.4° |
| C8 | C7 | H6 | 106.4° | 109.4° |
| C17 | C13 | C9 | 121.8° | 120.4° |
| C13 | C17 | C19 | 120.1° | 120.1° |
| C17 | C13 | H4 | 119.1° | 119.9° |
| C13 | C17 | H8 | 119.9° | 119.9° |
| C13 | C9 | C7 | 121.3° | 119.8° |
| C13 | C9 | C11 | 116.0° | 120.3° |
| C9 | C13 | H4 | 119.1° | 119.8° |
| C7 | C9 | C11 | 122.6° | 119.9° |
| C9 | C7 | H5 | 106.4° | 109.5° |
| C9 | C7 | H6 | 106.4° | 109.4° |
| C17 | C19 | O2 | 121.2° | 120.2° |
| C17 | C19 | C15 | 120.4° | 119.7° |
| C19 | C17 | H8 | 119.9° | 119.9° |
| C9 | C11 | C15 | 124.1° | 119.9° |
| C9 | C11 | H2 | 118.0° | 120.0° |
| O2 | C19 | C15 | 118.4° | 120.2° |
| C19 | O2 | H10 | 109.5° | 114.0° |
| C19 | C15 | C11 | 117.6° | 119.6° |
| C19 | C15 | C21 | 119.8° | 120.2° |
| C11 | C15 | C21 | 122.7° | 120.2° |
| C15 | C11 | H2 | 118.0° | 120.1° |
| C15 | C21 | O6 | 118.2° | 120.0° |
| C15 | C21 | O4 | 116.7° | 120.0° |
| O6 | C21 | O4 | 125.1° | 120.0° |
| C21 | O4 | H11 | 109.5° | 117.0° |
| H5 | C7 | H6 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C18 | C16 | C14 | 179.9° | 179.8° |
| O1 | C18 | C14 | C20 | 0.1° | 0.3° |
| O1 | C18 | C16 | C12 | 180.0° | 180.0° |
| O1 | C18 | C14 | C10 | 179.9° | 179.8° |
| O1 | C18 | C16 | H7 | 0.0° | 0.5° |
| O3 | C20 | C14 | C18 | 30.7° | 0.0° |
| O3 | C20 | C14 | O5 | 179.6° | 180.0° |
| O3 | C20 | C14 | C10 | 149.1° | 180.0° |
| O3 | C20 | O5 | H12 | 0.0° | 0.1° |
| C16 | C18 | C14 | C20 | 180.0° | 180.0° |
| C18 | C16 | C12 | H7 | 180.0° | 179.5° |
| C16 | C18 | C14 | C10 | 0.2° | 0.0° |
| C18 | C16 | C12 | C8 | 0.1° | 0.4° |
| C18 | C16 | C12 | H3 | 179.9° | 180.0° |
| C16 | C18 | O1 | H9 | 168.5° | 90.0° |
| C18 | C14 | C20 | C10 | 179.8° | 180.0° |
| C18 | C14 | C20 | O5 | 149.8° | 180.0° |
| C14 | C18 | C16 | C12 | 0.1° | 0.2° |
| C18 | C14 | C10 | C8 | 0.2° | 0.0° |
| C18 | C14 | C10 | H1 | 179.8° | 179.7° |
| C14 | C18 | C16 | H7 | 179.9° | 179.7° |
| C14 | C18 | O1 | H9 | 11.6° | 90.2° |
| C20 | C14 | C10 | C8 | 180.0° | 180.0° |
| C20 | C14 | C10 | H1 | 0.0° | 0.3° |
| C14 | C20 | O5 | H12 | 179.6° | 179.9° |
| O5 | C20 | C14 | C10 | 30.5° | 0.0° |
| C16 | C12 | C8 | H3 | 180.0° | 179.5° |
| C16 | C12 | C8 | C10 | 0.1° | 0.5° |
| C16 | C12 | C8 | C7 | 179.9° | 179.5° |
| C14 | C10 | C8 | C12 | 0.2° | 0.2° |
| C14 | C10 | C8 | H1 | 180.0° | 179.7° |
| C14 | C10 | C8 | C7 | 179.8° | 179.7° |
| C12 | C8 | C10 | C7 | 180.0° | 179.9° |
| C12 | C8 | C7 | C9 | 76.2° | 90.1° |
| C12 | C8 | C10 | H1 | 179.8° | 179.9° |
| C12 | C8 | C7 | H5 | 162.2° | 29.9° |
| C12 | C8 | C7 | H6 | 45.5° | 150.0° |
| C8 | C12 | C16 | H7 | 179.9° | 180.0° |
| C10 | C8 | C7 | C9 | 103.8° | 90.0° |
| C10 | C8 | C12 | H3 | 179.9° | 180.0° |
| C10 | C8 | C7 | H5 | 17.8° | 150.0° |
| C10 | C8 | C7 | H6 | 134.5° | 30.0° |
| C8 | C7 | C9 | C13 | 20.2° | 90.0° |
| C8 | C7 | C9 | H5 | 121.6° | 120.0° |
| C8 | C7 | C9 | H6 | 121.6° | 119.9° |
| C8 | C7 | C9 | C11 | 159.6° | 89.9° |
| C7 | C8 | C10 | H1 | 0.2° | 0.0° |
| C7 | C8 | C12 | H3 | 0.1° | 0.1° |
| C8 | C7 | H5 | H6 | 114.6° | 120.0° |
| C17 | C13 | C9 | H4 | 180.0° | 179.1° |
| C17 | C13 | C9 | C7 | 179.9° | 179.4° |
| C13 | C17 | C19 | H8 | 180.0° | 179.0° |
| C17 | C13 | C9 | C11 | 0.2° | 0.7° |
| C13 | C17 | C19 | O2 | 180.0° | 180.0° |
| C13 | C17 | C19 | C15 | 0.0° | 0.6° |
| C13 | C9 | C7 | C11 | 179.8° | 179.9° |
| C9 | C13 | C17 | C19 | 0.0° | 0.9° |
| C13 | C9 | C11 | C15 | 0.3° | 0.1° |
| C13 | C9 | C11 | H2 | 179.7° | 179.7° |
| C13 | C9 | C7 | H5 | 101.5° | 30.0° |
| C13 | C9 | C7 | H6 | 141.8° | 150.1° |
| C9 | C13 | C17 | H8 | 180.0° | 180.0° |
| C7 | C9 | C11 | C15 | 179.9° | 180.0° |
| C7 | C9 | C11 | H2 | 0.1° | 0.2° |
| C7 | C9 | C13 | H4 | 0.1° | 0.3° |
| C9 | C7 | H5 | H6 | 114.7° | 120.0° |
| C17 | C19 | O2 | C15 | 180.0° | 179.4° |
| C17 | C19 | C15 | C11 | 0.1° | 0.1° |
| C17 | C19 | C15 | C21 | 179.9° | 180.0° |
| C19 | C17 | C13 | H4 | 180.0° | 180.0° |
| C17 | C19 | O2 | H10 | 167.7° | 90.0° |
| C9 | C11 | C15 | C19 | 0.3° | 0.2° |
| C9 | C11 | C15 | H2 | 180.0° | 179.8° |
| C9 | C11 | C15 | C21 | 179.9° | 179.8° |
| C11 | C9 | C13 | H4 | 179.9° | 179.7° |
| C11 | C9 | C7 | H5 | 78.8° | 150.1° |
| C11 | C9 | C7 | H6 | 37.9° | 30.0° |
| O2 | C19 | C15 | C11 | 179.8° | 179.5° |
| O2 | C19 | C15 | C21 | 0.0° | 0.6° |
| O2 | C19 | C17 | H8 | 0.0° | 0.9° |
| C19 | C15 | C11 | C21 | 179.8° | 180.0° |
| C19 | C15 | C21 | O6 | 31.4° | 0.0° |
| C19 | C15 | C21 | O4 | 148.1° | 180.0° |
| C19 | C15 | C11 | H2 | 179.7° | 180.0° |
| C15 | C19 | C17 | H8 | 180.0° | 179.7° |
| C15 | C19 | O2 | H10 | 12.2° | 89.4° |
| C11 | C15 | C21 | O6 | 148.4° | 180.0° |
| C11 | C15 | C21 | O4 | 32.1° | 0.0° |
| C15 | C21 | O6 | O4 | 179.5° | 180.0° |
| C21 | C15 | C11 | H2 | 0.1° | 0.0° |
| C15 | C21 | O4 | H11 | 179.5° | 180.0° |
| O6 | C21 | O4 | H11 | 0.0° | 0.0° |
| H3 | C12 | C16 | H7 | 0.1° | 0.5° |
| H4 | C13 | C17 | H8 | 0.0° | 1.0° |
