9JQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F02 | C17 | sing | 1.35Å | 1.34Å | |
| O02 | C18 | sing | 1.36Å | 1.36Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C07 | N01 | sing | 1.46Å | 1.46Å | |
| C18 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| N01 | C10 | sing | 1.39Å | 1.41Å | |
| N01 | C01 | sing | 1.40Å | 1.40Å | |
| C10 | N02 | doub | 1.32Å | 1.35Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| N02 | C09 | sing | 1.33Å | 1.36Å | Aromatic |
| C09 | C16 | sing | 1.48Å | 1.47Å | |
| C16 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C06 | C01 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.41Å | Aromatic |
| O01 | C05 | sing | 1.36Å | 1.35Å | |
| C05 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | F01 | sing | 1.35Å | 1.35Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C02 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| O01 | H7 | sing | 0.97Å | 0.95Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| O02 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F02 | C17 | C18 | 117.6° | 120.2° |
| F02 | C17 | C16 | 120.4° | 120.1° |
| O02 | C18 | C17 | 117.7° | 120.0° |
| O02 | C18 | C13 | 120.9° | 120.0° |
| C18 | O02 | H14 | 109.5° | 114.0° |
| C18 | C17 | C16 | 122.0° | 119.7° |
| C17 | C18 | C13 | 121.5° | 120.1° |
| C17 | C16 | C09 | 118.4° | 120.1° |
| C17 | C16 | C15 | 117.5° | 119.8° |
| C07 | N01 | C10 | 116.2° | 120.0° |
| C07 | N01 | C01 | 114.1° | 120.0° |
| N01 | C07 | H9 | 109.5° | 109.5° |
| N01 | C07 | H10 | 109.5° | 109.5° |
| N01 | C07 | H11 | 109.4° | 109.5° |
| C18 | C13 | C14 | 117.6° | 120.2° |
| C18 | C13 | H2 | 121.3° | 119.9° |
| C12 | C11 | C10 | 120.1° | 119.3° |
| C11 | C12 | C08 | 119.4° | 118.6° |
| C12 | C11 | H3 | 119.9° | 120.4° |
| C11 | C12 | H4 | 120.3° | 120.7° |
| C11 | C10 | N01 | 122.5° | 119.7° |
| C11 | C10 | N02 | 120.2° | 120.7° |
| C10 | C11 | H3 | 119.9° | 120.3° |
| C12 | C08 | C09 | 118.1° | 119.2° |
| C08 | C12 | H4 | 120.3° | 120.7° |
| C12 | C08 | H12 | 121.0° | 120.4° |
| C10 | N01 | C01 | 121.4° | 120.0° |
| N01 | C10 | N02 | 117.3° | 119.7° |
| N01 | C01 | C06 | 119.2° | 120.0° |
| N01 | C01 | C02 | 120.8° | 120.1° |
| C10 | N02 | C09 | 120.1° | 121.6° |
| C08 | C09 | N02 | 122.1° | 120.6° |
| C08 | C09 | C16 | 123.8° | 119.7° |
| C09 | C08 | H12 | 121.0° | 120.4° |
| N02 | C09 | C16 | 114.1° | 119.7° |
| C09 | C16 | C15 | 124.1° | 120.1° |
| C16 | C15 | C14 | 120.8° | 120.0° |
| C16 | C15 | H1 | 119.6° | 120.0° |
| C01 | C06 | C05 | 117.1° | 119.9° |
| C06 | C01 | C02 | 120.0° | 119.9° |
| C01 | C06 | H8 | 121.5° | 120.0° |
| C06 | C05 | O01 | 118.0° | 120.0° |
| C06 | C05 | C04 | 122.5° | 119.9° |
| C05 | C06 | H8 | 121.4° | 120.0° |
| C13 | C14 | C15 | 120.7° | 120.2° |
| C14 | C13 | H2 | 121.2° | 119.8° |
| C13 | C14 | H13 | 119.6° | 119.9° |
| C01 | C02 | C03 | 122.5° | 120.1° |
| C01 | C02 | H5 | 118.7° | 119.9° |
| O01 | C05 | C04 | 119.5° | 120.1° |
| C05 | O01 | H7 | 109.5° | 114.0° |
| C05 | C04 | C03 | 120.7° | 120.1° |
| C05 | C04 | F01 | 121.2° | 119.9° |
| C14 | C15 | H1 | 119.6° | 120.0° |
| C15 | C14 | H13 | 119.7° | 119.9° |
| C02 | C03 | C04 | 117.1° | 120.1° |
| C03 | C02 | H5 | 118.8° | 120.0° |
| C02 | C03 | H6 | 121.4° | 119.9° |
| C03 | C04 | F01 | 118.1° | 120.0° |
| C04 | C03 | H6 | 121.5° | 120.0° |
| H9 | C07 | H10 | 109.5° | 109.5° |
| H9 | C07 | H11 | 109.4° | 109.4° |
| H10 | C07 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F02 | C17 | C18 | O02 | 0.7° | 0.0° |
| F02 | C17 | C18 | C16 | 179.6° | 180.0° |
| F02 | C17 | C18 | C13 | 179.9° | 180.0° |
| F02 | C17 | C16 | C09 | 0.8° | 0.3° |
| F02 | C17 | C16 | C15 | 179.3° | 180.0° |
| O02 | C18 | C17 | C13 | 179.3° | 180.0° |
| O02 | C18 | C17 | C16 | 179.8° | 180.0° |
| O02 | C18 | C13 | C14 | 179.9° | 180.0° |
| O02 | C18 | C13 | H2 | 0.1° | 0.0° |
| C18 | C17 | C16 | C09 | 178.7° | 179.7° |
| C18 | C17 | C16 | C15 | 0.3° | 0.0° |
| C17 | C18 | C13 | C14 | 0.7° | 0.1° |
| C17 | C18 | C13 | H2 | 179.3° | 180.0° |
| C17 | C18 | O02 | H14 | 180.0° | 90.0° |
| C16 | C17 | C18 | C13 | 0.5° | 0.0° |
| C17 | C16 | C09 | C08 | 105.2° | 179.7° |
| C17 | C16 | C09 | N02 | 73.7° | 0.3° |
| C17 | C16 | C09 | C15 | 178.3° | 179.7° |
| C17 | C16 | C15 | C14 | 0.9° | 0.0° |
| C17 | C16 | C15 | H1 | 179.1° | 180.0° |
| C07 | N01 | C10 | C11 | 14.7° | 94.9° |
| C07 | N01 | C10 | C01 | 146.6° | 179.9° |
| C07 | N01 | C10 | N02 | 167.5° | 85.1° |
| C07 | N01 | C01 | C06 | 66.3° | 5.3° |
| C07 | N01 | C01 | C02 | 113.7° | 174.4° |
| N01 | C07 | H9 | H10 | 120.0° | 120.0° |
| N01 | C07 | H9 | H11 | 120.0° | 120.1° |
| N01 | C07 | H10 | H11 | 120.0° | 120.1° |
| C18 | C13 | C14 | H2 | 180.0° | 179.9° |
| C18 | C13 | C14 | C15 | 0.1° | 0.1° |
| C18 | C13 | C14 | H13 | 179.9° | 180.0° |
| C13 | C18 | O02 | H14 | 0.7° | 90.0° |
| C12 | C11 | C10 | H3 | 180.0° | 179.6° |
| C11 | C12 | C08 | H4 | 180.0° | 179.9° |
| C12 | C11 | C10 | N01 | 178.6° | 179.9° |
| C12 | C11 | C10 | N02 | 0.8° | 0.1° |
| C11 | C12 | C08 | C09 | 0.6° | 0.1° |
| C11 | C12 | C08 | H12 | 179.4° | 180.0° |
| C10 | C11 | C12 | C08 | 0.4° | 0.1° |
| C11 | C10 | N01 | N02 | 177.8° | 180.0° |
| C11 | C10 | N01 | C01 | 131.9° | 85.2° |
| C11 | C10 | N02 | C09 | 0.3° | 0.0° |
| C10 | C11 | C12 | H4 | 179.6° | 180.0° |
| C12 | C08 | C09 | H12 | 180.0° | 180.0° |
| C12 | C08 | C09 | N02 | 1.2° | 0.0° |
| C12 | C08 | C09 | C16 | 179.9° | 180.0° |
| C08 | C12 | C11 | H3 | 179.6° | 179.7° |
| N01 | C10 | N02 | C09 | 178.2° | 180.0° |
| C10 | N01 | C01 | C06 | 146.5° | 174.7° |
| C10 | N01 | C01 | C02 | 33.5° | 5.5° |
| N01 | C10 | C11 | H3 | 1.4° | 0.3° |
| C10 | N01 | C07 | H9 | 180.0° | 90.0° |
| C10 | N01 | C07 | H10 | 60.0° | 150.0° |
| C10 | N01 | C07 | H11 | 60.0° | 29.9° |
| C01 | N01 | C10 | N02 | 45.9° | 94.8° |
| N01 | C01 | C06 | C02 | 180.0° | 179.8° |
| N01 | C01 | C06 | C05 | 179.5° | 179.7° |
| N01 | C01 | C02 | C03 | 179.3° | 179.8° |
| N01 | C01 | C02 | H5 | 0.7° | 0.3° |
| N01 | C01 | C06 | H8 | 0.5° | 0.3° |
| C01 | N01 | C07 | H9 | 31.0° | 90.0° |
| C01 | N01 | C07 | H10 | 151.0° | 30.0° |
| C01 | N01 | C07 | H11 | 89.0° | 150.0° |
| C10 | N02 | C09 | C08 | 0.8° | 0.0° |
| C10 | N02 | C09 | C16 | 179.7° | 180.0° |
| N02 | C10 | C11 | H3 | 179.2° | 179.7° |
| C08 | C09 | N02 | C16 | 179.0° | 180.0° |
| C08 | C09 | C16 | C15 | 76.4° | 0.0° |
| C09 | C08 | C12 | H4 | 179.4° | 179.9° |
| N02 | C09 | C16 | C15 | 104.6° | 180.0° |
| N02 | C09 | C08 | H12 | 178.8° | 180.0° |
| C09 | C16 | C15 | C14 | 179.2° | 179.7° |
| C09 | C16 | C15 | H1 | 0.8° | 0.3° |
| C16 | C09 | C08 | H12 | 0.1° | 0.0° |
| C16 | C15 | C14 | C13 | 0.7° | 0.1° |
| C16 | C15 | C14 | H1 | 180.0° | 180.0° |
| C16 | C15 | C14 | H13 | 179.3° | 180.0° |
| C01 | C06 | C05 | H8 | 180.0° | 180.0° |
| C01 | C06 | C05 | O01 | 179.9° | 180.0° |
| C01 | C06 | C05 | C04 | 1.6° | 0.1° |
| C06 | C01 | C02 | C03 | 0.7° | 0.0° |
| C06 | C01 | C02 | H5 | 179.3° | 179.9° |
| C05 | C06 | C01 | C02 | 0.5° | 0.0° |
| C06 | C05 | O01 | C04 | 178.3° | 180.0° |
| C06 | C05 | C04 | C03 | 1.6° | 0.0° |
| C06 | C05 | C04 | F01 | 178.7° | 179.9° |
| C06 | C05 | O01 | H7 | 180.0° | 90.0° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | H1 | 179.3° | 180.0° |
| C01 | C02 | C03 | H5 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.8° | 0.0° |
| C01 | C02 | C03 | H6 | 179.2° | 180.0° |
| C02 | C01 | C06 | H8 | 179.5° | 180.0° |
| O01 | C05 | C04 | C03 | 179.9° | 180.0° |
| O01 | C05 | C04 | F01 | 0.4° | 0.0° |
| O01 | C05 | C06 | H8 | 0.1° | 0.0° |
| C05 | C04 | C03 | C02 | 0.3° | 0.0° |
| C05 | C04 | C03 | F01 | 179.8° | 180.0° |
| C05 | C04 | C03 | H6 | 179.7° | 180.0° |
| C04 | C05 | O01 | H7 | 1.7° | 90.0° |
| C04 | C05 | C06 | H8 | 178.4° | 180.0° |
| C15 | C14 | C13 | H2 | 179.9° | 180.0° |
| C02 | C03 | C04 | H6 | 180.0° | 180.0° |
| C02 | C03 | C04 | F01 | 179.9° | 180.0° |
| C04 | C03 | C02 | H5 | 179.2° | 179.9° |
| F01 | C04 | C03 | H6 | 0.1° | 0.0° |
| H1 | C15 | C14 | H13 | 0.7° | 0.0° |
| H2 | C13 | C14 | H13 | 0.1° | 0.0° |
| H3 | C11 | C12 | H4 | 0.4° | 0.4° |
| H4 | C12 | C08 | H12 | 0.6° | 0.1° |
| H5 | C02 | C03 | H6 | 0.8° | 0.0° |
| H9 | C07 | H10 | H11 | 120.0° | 119.9° |
