5DJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.47Å | 1.50Å | |
| C13 | C14 | doub | 1.36Å | 1.38Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C07 | sing | 1.48Å | 1.49Å | |
| C14 | C02 | sing | 1.48Å | 1.49Å | |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C01 | C02 | doub | 1.40Å | 1.39Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | O02 | sing | 1.36Å | 1.38Å | |
| C10 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | O01 | sing | 1.36Å | 1.38Å | |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| O01 | H3 | sing | 0.97Å | 0.95Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| O02 | H8 | sing | 0.97Å | 0.95Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 119.6° | 120.4° |
| C18 | C19 | C20 | 120.3° | 120.2° |
| C19 | C18 | H14 | 120.2° | 119.8° |
| C18 | C19 | H15 | 119.8° | 119.9° |
| C18 | C17 | C16 | 120.0° | 120.2° |
| C18 | C17 | H13 | 120.0° | 119.9° |
| C17 | C18 | H14 | 120.2° | 119.8° |
| C19 | C20 | C15 | 120.4° | 119.8° |
| C20 | C19 | H15 | 119.8° | 119.9° |
| C19 | C20 | H16 | 119.8° | 120.1° |
| C17 | C16 | C15 | 120.7° | 119.8° |
| C17 | C16 | H12 | 119.7° | 120.1° |
| C16 | C17 | H13 | 120.0° | 119.9° |
| C20 | C15 | C16 | 119.0° | 119.7° |
| C20 | C15 | C13 | 118.5° | 120.2° |
| C15 | C20 | H16 | 119.8° | 120.1° |
| C16 | C15 | C13 | 122.5° | 120.2° |
| C15 | C16 | H12 | 119.7° | 120.1° |
| C15 | C13 | C14 | 126.6° | 120.0° |
| C15 | C13 | H11 | 116.7° | 120.0° |
| C13 | C14 | C07 | 118.7° | 120.0° |
| C13 | C14 | C02 | 123.9° | 120.0° |
| C14 | C13 | H11 | 116.7° | 120.0° |
| C11 | C12 | C07 | 119.6° | 119.9° |
| C12 | C11 | C10 | 120.1° | 120.1° |
| C12 | C11 | H9 | 120.0° | 119.9° |
| C11 | C12 | H10 | 120.2° | 120.1° |
| C12 | C07 | C14 | 120.4° | 120.1° |
| C12 | C07 | C08 | 120.2° | 119.8° |
| C07 | C12 | H10 | 120.2° | 120.0° |
| C07 | C14 | C02 | 117.4° | 119.9° |
| C14 | C07 | C08 | 119.3° | 120.1° |
| C14 | C02 | C01 | 119.7° | 120.0° |
| C14 | C02 | C03 | 120.3° | 120.1° |
| C11 | C10 | O02 | 120.3° | 119.9° |
| C11 | C10 | C09 | 120.2° | 120.2° |
| C10 | C11 | H9 | 119.9° | 120.0° |
| C02 | C01 | C06 | 120.0° | 119.9° |
| C01 | C02 | C03 | 119.9° | 119.8° |
| C02 | C01 | H1 | 120.0° | 120.1° |
| C01 | C06 | C05 | 120.1° | 120.1° |
| C06 | C01 | H1 | 120.0° | 120.0° |
| C01 | C06 | H2 | 120.0° | 120.0° |
| C07 | C08 | C09 | 120.0° | 119.9° |
| C07 | C08 | H6 | 120.0° | 120.1° |
| C02 | C03 | C04 | 120.0° | 119.9° |
| C02 | C03 | H5 | 120.0° | 120.0° |
| C06 | C05 | C04 | 120.0° | 120.2° |
| C06 | C05 | O01 | 120.1° | 119.9° |
| C05 | C06 | H2 | 120.0° | 119.9° |
| O02 | C10 | C09 | 119.6° | 119.9° |
| C10 | O02 | H8 | 109.5° | 114.0° |
| C10 | C09 | C08 | 119.9° | 120.1° |
| C10 | C09 | H7 | 120.1° | 119.9° |
| C03 | C04 | C05 | 120.0° | 120.1° |
| C03 | C04 | H4 | 120.0° | 119.9° |
| C04 | C03 | H5 | 120.0° | 120.0° |
| C04 | C05 | O01 | 119.9° | 119.9° |
| C05 | C04 | H4 | 120.0° | 120.0° |
| C05 | O01 | H3 | 109.5° | 114.0° |
| C09 | C08 | H6 | 120.0° | 120.0° |
| C08 | C09 | H7 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H14 | 180.0° | 179.8° |
| C18 | C19 | C20 | H15 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 0.3° | 0.0° |
| C18 | C19 | C20 | C15 | 0.4° | 0.6° |
| C19 | C18 | C17 | H13 | 179.7° | 180.0° |
| C18 | C19 | C20 | H16 | 179.6° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.3° |
| C18 | C17 | C16 | H13 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.8° | 0.0° |
| C18 | C17 | C16 | H12 | 179.2° | 179.9° |
| C17 | C18 | C19 | H15 | 179.9° | 180.0° |
| C19 | C20 | C15 | H16 | 180.0° | 179.4° |
| C19 | C20 | C15 | C16 | 0.9° | 0.6° |
| C19 | C20 | C15 | C13 | 179.8° | 179.7° |
| C20 | C19 | C18 | H14 | 179.9° | 180.0° |
| C17 | C16 | C15 | C20 | 1.1° | 0.3° |
| C17 | C16 | C15 | H12 | 180.0° | 179.9° |
| C17 | C16 | C15 | C13 | 179.9° | 180.0° |
| C16 | C17 | C18 | H14 | 179.7° | 179.7° |
| C20 | C15 | C16 | C13 | 178.8° | 179.7° |
| C20 | C15 | C13 | C14 | 149.0° | 147.7° |
| C20 | C15 | C13 | H11 | 31.0° | 32.3° |
| C20 | C15 | C16 | H12 | 178.9° | 179.8° |
| C15 | C20 | C19 | H15 | 179.6° | 179.7° |
| C16 | C15 | C13 | C14 | 32.2° | 32.6° |
| C16 | C15 | C13 | H11 | 147.8° | 147.4° |
| C15 | C16 | C17 | H13 | 179.2° | 180.0° |
| C16 | C15 | C20 | H16 | 179.1° | 180.0° |
| C15 | C13 | C14 | H11 | 180.0° | 180.0° |
| C15 | C13 | C14 | C07 | 173.9° | 172.8° |
| C15 | C13 | C14 | C02 | 7.8° | 7.2° |
| C13 | C15 | C16 | H12 | 0.1° | 0.1° |
| C13 | C15 | C20 | H16 | 0.2° | 0.3° |
| C13 | C14 | C07 | C12 | 33.2° | 115.2° |
| C13 | C14 | C07 | C02 | 178.4° | 180.0° |
| C13 | C14 | C02 | C01 | 117.1° | 63.7° |
| C13 | C14 | C07 | C08 | 147.1° | 65.0° |
| C13 | C14 | C02 | C03 | 63.5° | 116.3° |
| C11 | C12 | C07 | H10 | 180.0° | 179.5° |
| C11 | C12 | C07 | C14 | 180.0° | 179.6° |
| C12 | C11 | C10 | H9 | 180.0° | 179.7° |
| C11 | C12 | C07 | C08 | 0.3° | 0.5° |
| C12 | C11 | C10 | O02 | 179.7° | 179.7° |
| C12 | C11 | C10 | C09 | 0.3° | 0.4° |
| C12 | C07 | C14 | C08 | 179.7° | 179.8° |
| C12 | C07 | C14 | C02 | 148.3° | 64.8° |
| C07 | C12 | C11 | C10 | 0.4° | 0.6° |
| C12 | C07 | C08 | C09 | 0.0° | 0.3° |
| C12 | C07 | C08 | H6 | 179.9° | 179.8° |
| C07 | C12 | C11 | H9 | 179.6° | 179.8° |
| C07 | C14 | C02 | C01 | 64.6° | 116.3° |
| C07 | C14 | C02 | C03 | 114.9° | 63.7° |
| C14 | C07 | C08 | C09 | 179.7° | 179.9° |
| C14 | C07 | C08 | H6 | 0.2° | 0.0° |
| C14 | C07 | C12 | H10 | 0.0° | 0.2° |
| C07 | C14 | C13 | H11 | 6.1° | 7.1° |
| C14 | C02 | C01 | C03 | 179.5° | 180.0° |
| C14 | C02 | C01 | C06 | 179.8° | 180.0° |
| C02 | C14 | C07 | C08 | 31.4° | 115.0° |
| C14 | C02 | C03 | C04 | 179.9° | 180.0° |
| C14 | C02 | C01 | H1 | 0.2° | 0.2° |
| C14 | C02 | C03 | H5 | 0.0° | 0.1° |
| C02 | C14 | C13 | H11 | 172.2° | 172.9° |
| C11 | C10 | O02 | C09 | 180.0° | 179.9° |
| C11 | C10 | C09 | C08 | 0.0° | 0.1° |
| C11 | C10 | C09 | H7 | 180.0° | 180.0° |
| C11 | C10 | O02 | H8 | 180.0° | 90.1° |
| C10 | C11 | C12 | H10 | 179.6° | 179.9° |
| C02 | C01 | C06 | H1 | 180.0° | 179.8° |
| C02 | C01 | C06 | C05 | 0.0° | 0.0° |
| C01 | C02 | C03 | C04 | 0.6° | 0.0° |
| C02 | C01 | C06 | H2 | 180.0° | 180.0° |
| C01 | C02 | C03 | H5 | 179.4° | 179.9° |
| C06 | C01 | C02 | C03 | 0.3° | 0.0° |
| C01 | C06 | C05 | H2 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 0.1° | 0.0° |
| C01 | C06 | C05 | O01 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.1° | 0.0° |
| C07 | C08 | C09 | H6 | 180.0° | 179.9° |
| C07 | C08 | C09 | H7 | 179.9° | 180.0° |
| C08 | C07 | C12 | H10 | 179.7° | 180.0° |
| C02 | C03 | C04 | H5 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.5° | 0.1° |
| C03 | C02 | C01 | H1 | 179.6° | 179.7° |
| C02 | C03 | C04 | H4 | 179.5° | 180.0° |
| C06 | C05 | C04 | C03 | 0.2° | 0.1° |
| C06 | C05 | C04 | O01 | 179.9° | 180.0° |
| C05 | C06 | C01 | H1 | 180.0° | 179.7° |
| C06 | C05 | O01 | H3 | 180.0° | 90.1° |
| C06 | C05 | C04 | H4 | 179.9° | 180.0° |
| O02 | C10 | C09 | C08 | 180.0° | 180.0° |
| O02 | C10 | C09 | H7 | 0.0° | 0.1° |
| O02 | C10 | C11 | H9 | 0.2° | 0.1° |
| C10 | C09 | C08 | H7 | 180.0° | 179.9° |
| C10 | C09 | C08 | H6 | 179.9° | 180.0° |
| C09 | C10 | O02 | H8 | 0.0° | 90.0° |
| C09 | C10 | C11 | H9 | 179.7° | 180.0° |
| C03 | C04 | C05 | H4 | 180.0° | 180.0° |
| C03 | C04 | C05 | O01 | 179.7° | 180.0° |
| C04 | C05 | C06 | H2 | 179.9° | 180.0° |
| C04 | C05 | O01 | H3 | 0.1° | 90.0° |
| C05 | C04 | C03 | H5 | 179.5° | 180.0° |
| O01 | C05 | C06 | H2 | 0.0° | 0.0° |
| O01 | C05 | C04 | H4 | 0.2° | 0.0° |
| H1 | C01 | C06 | H2 | 0.0° | 0.3° |
| H4 | C04 | C03 | H5 | 0.4° | 0.1° |
| H6 | C08 | C09 | H7 | 0.1° | 0.1° |
| H9 | C11 | C12 | H10 | 0.4° | 0.3° |
| H12 | C16 | C17 | H13 | 0.8° | 0.0° |
| H13 | C17 | C18 | H14 | 0.3° | 0.2° |
| H14 | C18 | C19 | H15 | 0.1° | 0.2° |
| H15 | C19 | C20 | H16 | 0.4° | 0.2° |
