5DG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F13 | C12 | sing | 1.35Å | 1.34Å | |
| C14 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | N08 | sing | 1.40Å | 1.42Å | |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| N08 | C07 | sing | 1.40Å | 1.42Å | |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.47Å | 1.52Å | |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| C02 | C17 | doub | 1.36Å | 1.36Å | |
| O29 | C28 | sing | 1.36Å | 1.41Å | |
| C28 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C25 | C17 | sing | 1.48Å | 1.52Å | |
| C17 | C18 | sing | 1.48Å | 1.52Å | |
| C24 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | O22 | sing | 1.36Å | 1.40Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| N08 | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| O22 | H17 | sing | 0.97Å | 0.95Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H21 | sing | 1.08Å | 1.08Å | |
| O29 | H22 | sing | 0.97Å | 0.95Å | |
| C30 | H23 | sing | 1.08Å | 1.08Å | |
| C31 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F13 | C12 | C14 | 120.1° | 119.9° |
| F13 | C12 | C11 | 120.0° | 119.9° |
| C12 | C14 | C15 | 120.0° | 120.1° |
| C14 | C12 | C11 | 119.9° | 120.1° |
| C12 | C14 | H11 | 120.0° | 120.0° |
| C14 | C15 | C09 | 120.2° | 119.9° |
| C15 | C14 | H11 | 120.0° | 119.9° |
| C14 | C15 | H12 | 119.9° | 120.0° |
| C12 | C11 | C10 | 120.1° | 120.0° |
| C12 | C11 | H10 | 120.0° | 120.0° |
| C15 | C09 | C10 | 119.8° | 119.9° |
| C15 | C09 | N08 | 119.3° | 120.1° |
| C09 | C15 | H12 | 119.9° | 120.0° |
| C11 | C10 | C09 | 120.1° | 119.9° |
| C11 | C10 | H9 | 120.0° | 120.0° |
| C10 | C11 | H10 | 120.0° | 120.0° |
| C10 | C09 | N08 | 120.9° | 120.0° |
| C09 | C10 | H9 | 119.9° | 120.0° |
| C09 | N08 | C07 | 122.5° | 120.0° |
| C09 | N08 | H8 | 118.8° | 120.0° |
| C05 | C06 | C07 | 120.1° | 120.3° |
| C06 | C05 | C04 | 120.1° | 120.3° |
| C06 | C05 | H6 | 119.9° | 119.9° |
| C05 | C06 | H7 | 120.0° | 119.8° |
| C06 | C07 | N08 | 120.8° | 120.0° |
| C06 | C07 | C16 | 119.7° | 120.0° |
| C07 | C06 | H7 | 119.9° | 119.9° |
| N08 | C07 | C16 | 119.6° | 120.0° |
| C07 | N08 | H8 | 118.8° | 120.0° |
| C05 | C04 | C03 | 120.0° | 120.0° |
| C05 | C04 | H5 | 120.0° | 120.0° |
| C04 | C05 | H6 | 119.9° | 119.8° |
| C07 | C16 | C03 | 120.3° | 119.7° |
| C07 | C16 | H13 | 119.8° | 120.1° |
| C04 | C03 | C16 | 119.8° | 119.7° |
| C04 | C03 | C02 | 120.6° | 120.2° |
| C03 | C04 | H5 | 120.0° | 120.0° |
| C16 | C03 | C02 | 119.6° | 120.1° |
| C03 | C16 | H13 | 119.8° | 120.1° |
| C03 | C02 | C01 | 118.0° | 120.0° |
| C03 | C02 | C17 | 120.1° | 120.0° |
| C01 | C02 | C17 | 120.5° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C02 | C17 | C25 | 120.6° | 120.0° |
| C02 | C17 | C18 | 122.0° | 120.0° |
| O29 | C28 | C30 | 120.0° | 119.9° |
| O29 | C28 | C27 | 120.0° | 119.9° |
| C28 | O29 | H22 | 109.5° | 113.9° |
| C30 | C28 | C27 | 120.0° | 120.2° |
| C28 | C30 | C31 | 120.1° | 120.1° |
| C28 | C30 | H23 | 120.0° | 120.0° |
| C28 | C27 | C26 | 119.9° | 120.1° |
| C28 | C27 | H21 | 120.0° | 120.0° |
| C30 | C31 | C25 | 120.0° | 119.9° |
| C31 | C30 | H23 | 120.0° | 119.9° |
| C30 | C31 | H24 | 120.0° | 120.1° |
| C27 | C26 | C25 | 120.1° | 119.9° |
| C27 | C26 | H20 | 120.0° | 120.1° |
| C26 | C27 | H21 | 120.1° | 120.0° |
| C31 | C25 | C26 | 120.0° | 119.8° |
| C31 | C25 | C17 | 120.5° | 120.1° |
| C25 | C31 | H24 | 120.0° | 120.0° |
| C26 | C25 | C17 | 119.5° | 120.1° |
| C25 | C26 | H20 | 119.9° | 120.0° |
| C25 | C17 | C18 | 117.3° | 120.0° |
| C17 | C18 | C24 | 121.5° | 120.1° |
| C17 | C18 | C19 | 118.7° | 120.1° |
| C18 | C24 | C23 | 120.0° | 119.9° |
| C24 | C18 | C19 | 119.8° | 119.8° |
| C18 | C24 | H19 | 120.0° | 120.1° |
| C24 | C23 | C21 | 120.1° | 120.2° |
| C24 | C23 | H18 | 120.0° | 119.9° |
| C23 | C24 | H19 | 120.0° | 120.1° |
| C18 | C19 | C20 | 120.3° | 120.0° |
| C18 | C19 | H15 | 119.8° | 120.0° |
| C23 | C21 | C20 | 119.9° | 120.1° |
| C23 | C21 | O22 | 120.2° | 120.0° |
| C21 | C23 | H18 | 119.9° | 119.9° |
| C19 | C20 | C21 | 119.9° | 120.1° |
| C20 | C19 | H15 | 119.8° | 120.0° |
| C19 | C20 | H16 | 120.1° | 120.0° |
| C20 | C21 | O22 | 119.9° | 119.9° |
| C21 | C20 | H16 | 120.1° | 120.0° |
| C21 | O22 | H17 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F13 | C12 | C14 | C11 | 179.9° | 179.9° |
| F13 | C12 | C14 | C15 | 179.9° | 179.7° |
| F13 | C12 | C11 | C10 | 180.0° | 179.9° |
| F13 | C12 | C11 | H10 | 0.0° | 0.0° |
| F13 | C12 | C14 | H11 | 0.1° | 0.0° |
| C12 | C14 | C15 | H11 | 180.0° | 179.7° |
| C12 | C14 | C15 | C09 | 0.0° | 0.6° |
| C14 | C12 | C11 | C10 | 0.0° | 0.0° |
| C14 | C12 | C11 | H10 | 179.9° | 179.9° |
| C12 | C14 | C15 | H12 | 180.0° | 180.0° |
| C15 | C14 | C12 | C11 | 0.1° | 0.3° |
| C14 | C15 | C09 | H12 | 180.0° | 179.4° |
| C14 | C15 | C09 | C10 | 0.2° | 0.6° |
| C14 | C15 | C09 | N08 | 179.9° | 179.7° |
| C12 | C11 | C10 | H10 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 0.2° | 0.0° |
| C12 | C11 | C10 | H9 | 179.8° | 180.0° |
| C11 | C12 | C14 | H11 | 179.9° | 180.0° |
| C15 | C09 | C10 | C11 | 0.3° | 0.2° |
| C15 | C09 | C10 | N08 | 179.6° | 179.7° |
| C15 | C09 | N08 | C07 | 166.6° | 152.0° |
| C15 | C09 | N08 | H8 | 13.4° | 28.0° |
| C15 | C09 | C10 | H9 | 179.7° | 179.7° |
| C09 | C15 | C14 | H11 | 180.0° | 179.7° |
| C11 | C10 | C09 | H9 | 180.0° | 180.0° |
| C11 | C10 | C09 | N08 | 179.9° | 180.0° |
| C10 | C09 | N08 | C07 | 13.8° | 28.2° |
| C10 | C09 | N08 | H8 | 166.2° | 151.7° |
| C09 | C10 | C11 | H10 | 179.8° | 180.0° |
| C10 | C09 | C15 | H12 | 179.8° | 180.0° |
| C09 | N08 | C07 | C06 | 46.5° | 147.5° |
| C09 | N08 | C07 | H8 | 180.0° | 180.0° |
| C09 | N08 | C07 | C16 | 134.1° | 32.8° |
| N08 | C09 | C10 | H9 | 0.1° | 0.0° |
| N08 | C09 | C15 | H12 | 0.2° | 0.3° |
| C05 | C06 | C07 | H7 | 180.0° | 179.9° |
| C05 | C06 | C07 | N08 | 179.9° | 180.0° |
| C06 | C05 | C04 | H6 | 180.0° | 180.0° |
| C05 | C06 | C07 | C16 | 0.4° | 0.3° |
| C06 | C05 | C04 | C03 | 0.3° | 0.1° |
| C06 | C05 | C04 | H5 | 179.7° | 180.0° |
| C06 | C07 | N08 | C16 | 179.5° | 179.7° |
| C07 | C06 | C05 | C04 | 0.4° | 0.0° |
| C06 | C07 | C16 | C03 | 0.4° | 0.5° |
| C07 | C06 | C05 | H6 | 179.6° | 179.9° |
| C06 | C07 | N08 | H8 | 133.5° | 32.5° |
| C06 | C07 | C16 | H13 | 179.6° | 180.0° |
| N08 | C07 | C16 | C03 | 179.9° | 179.8° |
| N08 | C07 | C06 | H7 | 0.1° | 0.1° |
| N08 | C07 | C16 | H13 | 0.1° | 0.3° |
| C05 | C04 | C03 | H5 | 180.0° | 180.0° |
| C05 | C04 | C03 | C16 | 0.3° | 0.2° |
| C05 | C04 | C03 | C02 | 179.9° | 180.0° |
| C04 | C05 | C06 | H7 | 179.6° | 179.9° |
| C07 | C16 | C03 | C04 | 0.4° | 0.5° |
| C07 | C16 | C03 | H13 | 180.0° | 179.5° |
| C07 | C16 | C03 | C02 | 179.9° | 179.7° |
| C16 | C07 | C06 | H7 | 179.6° | 179.8° |
| C16 | C07 | N08 | H8 | 45.9° | 147.2° |
| C04 | C03 | C16 | C02 | 179.6° | 179.8° |
| C04 | C03 | C02 | C01 | 140.9° | 113.4° |
| C04 | C03 | C02 | C17 | 52.4° | 66.5° |
| C03 | C04 | C05 | H6 | 179.7° | 180.0° |
| C04 | C03 | C16 | H13 | 179.7° | 180.0° |
| C16 | C03 | C02 | C01 | 38.7° | 66.8° |
| C16 | C03 | C02 | C17 | 128.0° | 113.3° |
| C16 | C03 | C04 | H5 | 179.7° | 179.8° |
| C03 | C02 | C01 | C17 | 166.6° | 179.9° |
| C03 | C02 | C17 | C25 | 13.7° | 5.7° |
| C03 | C02 | C17 | C18 | 163.7° | 174.4° |
| C03 | C02 | C01 | H1 | 180.0° | 90.0° |
| C03 | C02 | C01 | H2 | 60.0° | 30.0° |
| C03 | C02 | C01 | H3 | 60.0° | 150.0° |
| C02 | C03 | C04 | H5 | 0.1° | 0.0° |
| C02 | C03 | C16 | H13 | 0.1° | 0.2° |
| C01 | C02 | C17 | C25 | 152.6° | 174.4° |
| C01 | C02 | C17 | C18 | 30.0° | 5.5° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C02 | C17 | C25 | C31 | 60.3° | 66.8° |
| C02 | C17 | C25 | C26 | 120.0° | 113.5° |
| C02 | C17 | C25 | C18 | 177.5° | 179.9° |
| C02 | C17 | C18 | C24 | 36.5° | 65.3° |
| C02 | C17 | C18 | C19 | 144.4° | 115.0° |
| C17 | C02 | C01 | H1 | 13.3° | 90.0° |
| C17 | C02 | C01 | H2 | 106.6° | 150.0° |
| C17 | C02 | C01 | H3 | 133.4° | 30.1° |
| O29 | C28 | C30 | C27 | 180.0° | 179.8° |
| O29 | C28 | C30 | C31 | 180.0° | 180.0° |
| O29 | C28 | C27 | C26 | 179.9° | 179.7° |
| O29 | C28 | C27 | H21 | 0.1° | 0.1° |
| O29 | C28 | C30 | H23 | 0.0° | 0.2° |
| C28 | C30 | C31 | H23 | 180.0° | 179.7° |
| C30 | C28 | C27 | C26 | 0.1° | 0.1° |
| C28 | C30 | C31 | C25 | 0.1° | 0.6° |
| C30 | C28 | C27 | H21 | 179.9° | 179.9° |
| C30 | C28 | O29 | H22 | 180.0° | 90.0° |
| C28 | C30 | C31 | H24 | 179.9° | 180.0° |
| C27 | C28 | C30 | C31 | 0.0° | 0.3° |
| C28 | C27 | C26 | H21 | 180.0° | 179.9° |
| C28 | C27 | C26 | C25 | 0.0° | 0.1° |
| C28 | C27 | C26 | H20 | 180.0° | 179.9° |
| C27 | C28 | O29 | H22 | 0.0° | 89.8° |
| C27 | C28 | C30 | H23 | 180.0° | 180.0° |
| C30 | C31 | C25 | H24 | 180.0° | 179.4° |
| C30 | C31 | C25 | C26 | 0.2° | 0.6° |
| C30 | C31 | C25 | C17 | 179.9° | 179.7° |
| C27 | C26 | C25 | C31 | 0.1° | 0.2° |
| C27 | C26 | C25 | H20 | 180.0° | 180.0° |
| C27 | C26 | C25 | C17 | 179.8° | 179.9° |
| C31 | C25 | C26 | C17 | 179.7° | 179.7° |
| C31 | C25 | C17 | C18 | 122.1° | 113.1° |
| C31 | C25 | C26 | H20 | 179.9° | 179.8° |
| C25 | C31 | C30 | H23 | 179.9° | 179.7° |
| C26 | C25 | C17 | C18 | 57.6° | 66.6° |
| C25 | C26 | C27 | H21 | 180.0° | 179.9° |
| C26 | C25 | C31 | H24 | 179.8° | 180.0° |
| C25 | C17 | C18 | C24 | 141.0° | 114.7° |
| C25 | C17 | C18 | C19 | 38.1° | 65.0° |
| C17 | C25 | C26 | H20 | 0.2° | 0.0° |
| C17 | C25 | C31 | H24 | 0.1° | 0.3° |
| C17 | C18 | C24 | C19 | 179.1° | 179.7° |
| C17 | C18 | C24 | C23 | 179.8° | 179.8° |
| C17 | C18 | C19 | C20 | 179.6° | 180.0° |
| C17 | C18 | C19 | H15 | 0.4° | 0.1° |
| C17 | C18 | C24 | H19 | 0.3° | 0.0° |
| C18 | C24 | C23 | H19 | 180.0° | 179.8° |
| C18 | C24 | C23 | C21 | 0.4° | 0.5° |
| C24 | C18 | C19 | C20 | 0.5° | 0.3° |
| C24 | C18 | C19 | H15 | 179.5° | 179.8° |
| C18 | C24 | C23 | H18 | 179.6° | 179.7° |
| C23 | C24 | C18 | C19 | 0.6° | 0.5° |
| C24 | C23 | C21 | H18 | 180.0° | 179.8° |
| C24 | C23 | C21 | C20 | 0.1° | 0.2° |
| C24 | C23 | C21 | O22 | 179.9° | 179.8° |
| C18 | C19 | C20 | H15 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C18 | C19 | C20 | H16 | 179.9° | 179.9° |
| C19 | C18 | C24 | H19 | 179.4° | 179.7° |
| C23 | C21 | C20 | C19 | 0.0° | 0.1° |
| C23 | C21 | C20 | O22 | 180.0° | 180.0° |
| C23 | C21 | C20 | H16 | 179.9° | 180.0° |
| C23 | C21 | O22 | H17 | 180.0° | 90.0° |
| C21 | C23 | C24 | H19 | 179.6° | 179.7° |
| C19 | C20 | C21 | H16 | 180.0° | 179.9° |
| C19 | C20 | C21 | O22 | 180.0° | 180.0° |
| C21 | C20 | C19 | H15 | 179.9° | 179.9° |
| C20 | C21 | O22 | H17 | 0.1° | 89.9° |
| C20 | C21 | C23 | H18 | 179.9° | 180.0° |
| O22 | C21 | C20 | H16 | 0.0° | 0.0° |
| O22 | C21 | C23 | H18 | 0.1° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H5 | C04 | C05 | H6 | 0.4° | 0.0° |
| H6 | C05 | C06 | H7 | 0.4° | 0.1° |
| H9 | C10 | C11 | H10 | 0.2° | 0.1° |
| H11 | C14 | C15 | H12 | 0.0° | 0.3° |
| H15 | C19 | C20 | H16 | 0.1° | 0.0° |
| H18 | C23 | C24 | H19 | 0.4° | 0.1° |
| H20 | C26 | C27 | H21 | 0.0° | 0.1° |
| H23 | C30 | C31 | H24 | 0.1° | 0.3° |
