Q9R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | S | doub | 1.42Å | 1.44Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| S | O02 | doub | 1.42Å | 1.44Å | |
| S | C13 | sing | 1.76Å | 1.79Å | |
| S | N | sing | 1.66Å | 1.66Å | |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C11 | sing | 1.40Å | 1.45Å | |
| C16 | C19 | sing | 1.48Å | 1.51Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| O | C10 | sing | 1.36Å | 1.41Å | |
| C19 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | C | sing | 1.47Å | 1.52Å | |
| C09 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | C05 | sing | 1.48Å | 1.52Å | |
| O04 | C | doub | 1.21Å | 1.26Å | |
| C | O03 | sing | 1.35Å | 1.26Å | |
| C06 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C01 | sing | 1.74Å | 1.75Å | |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C01 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | F | sing | 1.35Å | 1.34Å | |
| C15 | H08 | sing | 1.08Å | 1.08Å | |
| C17 | H09 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| N | H06 | sing | 0.97Å | 1.00Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| C03 | H01 | sing | 1.08Å | 1.08Å | |
| C04 | H02 | sing | 1.08Å | 1.08Å | |
| C06 | H03 | sing | 1.08Å | 1.08Å | |
| C08 | H04 | sing | 1.08Å | 1.08Å | |
| C12 | H05 | sing | 1.08Å | 1.08Å | |
| C14 | H07 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | S | O02 | 102.2° | 123.2° |
| O01 | S | C13 | 112.2° | 106.4° |
| O01 | S | N | 112.3° | 106.4° |
| C17 | C18 | C13 | 119.4° | 120.2° |
| C18 | C17 | C16 | 119.9° | 119.9° |
| C18 | C17 | H09 | 120.0° | 120.1° |
| C17 | C18 | H10 | 120.3° | 120.0° |
| C18 | C13 | S | 121.6° | 119.9° |
| C18 | C13 | C14 | 120.5° | 120.2° |
| C13 | C18 | H10 | 120.3° | 119.9° |
| O02 | S | C13 | 112.8° | 106.4° |
| O02 | S | N | 113.2° | 106.4° |
| C13 | S | N | 104.4° | 107.2° |
| S | C13 | C14 | 117.9° | 119.9° |
| S | N | C11 | 122.7° | 120.0° |
| S | N | H06 | 106.1° | 120.0° |
| C17 | C16 | C19 | 121.6° | 120.1° |
| C17 | C16 | C15 | 120.2° | 119.8° |
| C16 | C17 | H09 | 120.0° | 120.1° |
| C13 | C14 | C15 | 120.3° | 120.1° |
| C13 | C14 | H07 | 119.8° | 120.0° |
| N | C11 | C10 | 119.2° | 119.9° |
| N | C11 | C12 | 121.6° | 120.0° |
| C11 | N | H06 | 106.0° | 120.0° |
| C19 | C16 | C15 | 118.2° | 120.1° |
| C16 | C19 | C20 | 120.3° | 120.1° |
| C16 | C19 | C24 | 119.3° | 120.1° |
| C16 | C15 | C14 | 119.7° | 119.9° |
| C16 | C15 | H08 | 120.1° | 120.1° |
| C14 | C15 | H08 | 120.2° | 120.0° |
| C15 | C14 | H07 | 119.9° | 119.9° |
| C19 | C20 | C21 | 120.3° | 119.9° |
| C20 | C19 | C24 | 120.5° | 119.8° |
| C19 | C20 | H11 | 119.9° | 120.0° |
| C20 | C21 | C22 | 119.5° | 120.1° |
| C21 | C20 | H11 | 119.9° | 120.1° |
| C20 | C21 | H12 | 120.2° | 119.9° |
| O | C10 | C11 | 119.6° | 120.1° |
| O | C10 | C09 | 120.2° | 120.1° |
| C10 | O | H | 109.5° | 114.0° |
| C19 | C24 | C23 | 119.3° | 119.8° |
| C19 | C24 | H15 | 120.4° | 120.1° |
| C10 | C11 | C12 | 119.2° | 120.1° |
| C11 | C10 | C09 | 120.2° | 119.9° |
| C11 | C12 | C07 | 120.7° | 120.2° |
| C11 | C12 | H05 | 119.7° | 119.8° |
| C21 | C22 | C23 | 119.8° | 120.2° |
| C22 | C21 | H12 | 120.2° | 119.9° |
| C21 | C22 | H13 | 120.1° | 119.9° |
| C24 | C23 | C22 | 120.6° | 120.1° |
| C23 | C24 | H15 | 120.4° | 120.1° |
| C24 | C23 | H14 | 119.7° | 119.9° |
| C10 | C09 | C | 121.1° | 120.1° |
| C10 | C09 | C08 | 120.1° | 119.8° |
| C23 | C22 | H13 | 120.1° | 119.8° |
| C22 | C23 | H14 | 119.7° | 120.0° |
| C12 | C07 | C08 | 119.6° | 120.2° |
| C12 | C07 | C05 | 120.8° | 119.9° |
| C07 | C12 | H05 | 119.7° | 119.9° |
| C | C09 | C08 | 118.8° | 120.1° |
| C09 | C | O04 | 120.1° | 120.0° |
| C09 | C | O03 | 119.7° | 120.0° |
| C09 | C08 | C07 | 120.3° | 119.8° |
| C09 | C08 | H04 | 119.9° | 120.0° |
| C08 | C07 | C05 | 119.6° | 119.9° |
| C07 | C08 | H04 | 119.8° | 120.1° |
| C07 | C05 | C06 | 120.8° | 120.1° |
| C07 | C05 | C04 | 119.5° | 120.0° |
| O04 | C | O03 | 120.2° | 120.0° |
| C | O03 | H1 | 109.5° | 117.0° |
| C05 | C06 | C01 | 119.5° | 119.9° |
| C06 | C05 | C04 | 119.6° | 119.9° |
| C05 | C06 | H03 | 120.3° | 120.1° |
| C06 | C01 | CL | 120.6° | 120.0° |
| C06 | C01 | C02 | 120.5° | 120.1° |
| C01 | C06 | H03 | 120.2° | 120.0° |
| CL | C01 | C02 | 119.0° | 120.0° |
| C05 | C04 | C03 | 120.7° | 119.9° |
| C05 | C04 | H02 | 119.6° | 120.1° |
| C01 | C02 | C03 | 120.1° | 120.2° |
| C01 | C02 | F | 119.4° | 119.9° |
| C04 | C03 | C02 | 119.6° | 120.1° |
| C04 | C03 | H01 | 120.2° | 119.9° |
| C03 | C04 | H02 | 119.7° | 120.0° |
| C03 | C02 | F | 120.5° | 119.9° |
| C02 | C03 | H01 | 120.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | S | C13 | C18 | 36.2° | 23.2° |
| O01 | S | O02 | C13 | 120.7° | 123.0° |
| O01 | S | O02 | N | 121.1° | 122.9° |
| O01 | S | C13 | N | 121.9° | 113.5° |
| O01 | S | C13 | C14 | 145.2° | 156.5° |
| O01 | S | N | C11 | 178.7° | 53.1° |
| O01 | S | N | H06 | 59.5° | 126.8° |
| C17 | C18 | C13 | H10 | 180.0° | 180.0° |
| C17 | C18 | C13 | S | 179.5° | 179.7° |
| C18 | C17 | C16 | H09 | 180.0° | 179.9° |
| C17 | C18 | C13 | C14 | 0.9° | 0.0° |
| C18 | C17 | C16 | C19 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.8° | 0.1° |
| C18 | C13 | S | O02 | 151.0° | 156.2° |
| C18 | C13 | S | C14 | 178.6° | 179.7° |
| C18 | C13 | S | N | 85.7° | 90.3° |
| C13 | C18 | C17 | C16 | 0.8° | 0.1° |
| C18 | C13 | C14 | C15 | 1.0° | 0.1° |
| C13 | C18 | C17 | H09 | 179.2° | 180.0° |
| C18 | C13 | C14 | H07 | 179.0° | 180.0° |
| O02 | S | C13 | N | 123.3° | 113.6° |
| O02 | S | C13 | C14 | 30.4° | 23.5° |
| O02 | S | N | C11 | 63.5° | 174.0° |
| O02 | S | N | H06 | 174.6° | 6.1° |
| C13 | S | N | C11 | 59.5° | 60.4° |
| S | C13 | C14 | C15 | 179.6° | 179.8° |
| C13 | S | N | H06 | 62.4° | 119.7° |
| S | C13 | C14 | H07 | 0.4° | 0.3° |
| S | C13 | C18 | H10 | 0.5° | 0.3° |
| N | S | C13 | C14 | 92.9° | 90.0° |
| S | N | C11 | H06 | 121.8° | 180.0° |
| S | N | C11 | C10 | 159.9° | 144.5° |
| S | N | C11 | C12 | 20.6° | 35.5° |
| C17 | C16 | C19 | C15 | 179.3° | 180.0° |
| C17 | C16 | C15 | C14 | 0.8° | 0.0° |
| C17 | C16 | C19 | C20 | 31.3° | 180.0° |
| C17 | C16 | C19 | C24 | 150.0° | 0.0° |
| C17 | C16 | C15 | H08 | 179.2° | 180.0° |
| C16 | C17 | C18 | H10 | 179.2° | 179.9° |
| C13 | C14 | C15 | C16 | 0.9° | 0.1° |
| C13 | C14 | C15 | H07 | 180.0° | 179.9° |
| C13 | C14 | C15 | H08 | 179.1° | 179.9° |
| C14 | C13 | C18 | H10 | 179.1° | 180.0° |
| N | C11 | C10 | O | 0.7° | 0.2° |
| N | C11 | C10 | C12 | 179.5° | 180.0° |
| N | C11 | C10 | C09 | 179.6° | 180.0° |
| N | C11 | C12 | C07 | 179.7° | 180.0° |
| N | C11 | C12 | H05 | 0.3° | 0.1° |
| C19 | C16 | C15 | C14 | 179.9° | 180.0° |
| C16 | C19 | C20 | C24 | 178.7° | 180.0° |
| C16 | C19 | C20 | C21 | 179.8° | 180.0° |
| C16 | C19 | C24 | C23 | 179.8° | 180.0° |
| C19 | C16 | C15 | H08 | 0.1° | 0.0° |
| C19 | C16 | C17 | H09 | 0.0° | 0.0° |
| C16 | C19 | C20 | H11 | 0.2° | 0.2° |
| C16 | C19 | C24 | H15 | 0.2° | 0.0° |
| C16 | C15 | C14 | H08 | 180.0° | 180.0° |
| C15 | C16 | C19 | C20 | 149.5° | 0.0° |
| C15 | C16 | C19 | C24 | 29.3° | 180.0° |
| C15 | C16 | C17 | H09 | 179.2° | 180.0° |
| C16 | C15 | C14 | H07 | 179.1° | 180.0° |
| C19 | C20 | C21 | H11 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 1.2° | 0.0° |
| C20 | C19 | C24 | C23 | 1.0° | 0.0° |
| C19 | C20 | C21 | H12 | 178.8° | 180.0° |
| C20 | C19 | C24 | H15 | 178.9° | 179.9° |
| C21 | C20 | C19 | C24 | 1.5° | 0.0° |
| C20 | C21 | C22 | H12 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.4° | 0.0° |
| C20 | C21 | C22 | H13 | 179.6° | 180.0° |
| O | C10 | C11 | C09 | 179.8° | 179.8° |
| O | C10 | C11 | C12 | 179.8° | 179.7° |
| O | C10 | C09 | C | 0.2° | 0.0° |
| O | C10 | C09 | C08 | 179.9° | 180.0° |
| C19 | C24 | C23 | H15 | 180.0° | 179.9° |
| C19 | C24 | C23 | C22 | 0.3° | 0.0° |
| C24 | C19 | C20 | H11 | 178.5° | 179.7° |
| C19 | C24 | C23 | H14 | 179.7° | 180.0° |
| C10 | C11 | C12 | C07 | 0.2° | 0.1° |
| C11 | C10 | C09 | C | 179.5° | 179.8° |
| C11 | C10 | C09 | C08 | 0.1° | 0.2° |
| C10 | C11 | N | H06 | 38.1° | 35.6° |
| C11 | C10 | O | H | 161.9° | 90.3° |
| C10 | C11 | C12 | H05 | 179.8° | 180.0° |
| C12 | C11 | C10 | C09 | 0.0° | 0.1° |
| C11 | C12 | C07 | H05 | 180.0° | 179.9° |
| C11 | C12 | C07 | C08 | 0.5° | 0.2° |
| C11 | C12 | C07 | C05 | 179.1° | 179.7° |
| C12 | C11 | N | H06 | 142.4° | 144.5° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C21 | C22 | C23 | H13 | 180.0° | 180.0° |
| C22 | C21 | C20 | H11 | 178.9° | 179.7° |
| C21 | C22 | C23 | H14 | 179.9° | 180.0° |
| C24 | C23 | C22 | H14 | 180.0° | 180.0° |
| C24 | C23 | C22 | H13 | 179.9° | 180.0° |
| C10 | C09 | C | C08 | 179.6° | 180.0° |
| C10 | C09 | C08 | C07 | 0.4° | 0.5° |
| C10 | C09 | C | O04 | 53.9° | 0.1° |
| C10 | C09 | C | O03 | 127.3° | 180.0° |
| C09 | C10 | O | H | 17.8° | 90.0° |
| C10 | C09 | C08 | H04 | 179.7° | 179.5° |
| C23 | C22 | C21 | H12 | 179.6° | 180.0° |
| C22 | C23 | C24 | H15 | 179.7° | 180.0° |
| C12 | C07 | C08 | C09 | 0.5° | 0.5° |
| C12 | C07 | C08 | C05 | 178.7° | 179.5° |
| C12 | C07 | C05 | C06 | 14.1° | 0.5° |
| C12 | C07 | C05 | C04 | 164.5° | 179.5° |
| C12 | C07 | C08 | H04 | 179.5° | 179.5° |
| C | C09 | C08 | C07 | 179.3° | 179.5° |
| C09 | C | O04 | O03 | 178.9° | 179.9° |
| C | C09 | C08 | H04 | 0.7° | 0.5° |
| C09 | C | O03 | H1 | 178.9° | 180.0° |
| C09 | C08 | C07 | H04 | 180.0° | 180.0° |
| C09 | C08 | C07 | C05 | 179.2° | 180.0° |
| C08 | C09 | C | O04 | 125.8° | 179.9° |
| C08 | C09 | C | O03 | 53.1° | 0.0° |
| C08 | C07 | C05 | C06 | 167.3° | 180.0° |
| C08 | C07 | C05 | C04 | 14.2° | 0.0° |
| C08 | C07 | C12 | H05 | 179.5° | 179.7° |
| C07 | C05 | C06 | C04 | 178.6° | 180.0° |
| C07 | C05 | C06 | C01 | 179.2° | 180.0° |
| C07 | C05 | C04 | C03 | 179.4° | 180.0° |
| C07 | C05 | C04 | H02 | 0.6° | 0.0° |
| C07 | C05 | C06 | H03 | 0.8° | 0.0° |
| C05 | C07 | C08 | H04 | 0.8° | 0.0° |
| C05 | C07 | C12 | H05 | 0.9° | 0.2° |
| O04 | C | O03 | H1 | 0.0° | 0.1° |
| C05 | C06 | C01 | H03 | 180.0° | 180.0° |
| C05 | C06 | C01 | CL | 179.7° | 179.7° |
| C05 | C06 | C01 | C02 | 0.1° | 0.0° |
| C06 | C05 | C04 | C03 | 0.8° | 0.0° |
| C06 | C05 | C04 | H02 | 179.2° | 180.0° |
| C06 | C01 | CL | C02 | 179.6° | 179.7° |
| C01 | C06 | C05 | C04 | 0.7° | 0.0° |
| C06 | C01 | C02 | C03 | 0.3° | 0.0° |
| C06 | C01 | C02 | F | 179.8° | 180.0° |
| CL | C01 | C02 | C03 | 179.3° | 179.7° |
| CL | C01 | C02 | F | 0.3° | 0.3° |
| CL | C01 | C06 | H03 | 0.3° | 0.3° |
| C05 | C04 | C03 | H02 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C05 | C04 | C03 | H01 | 179.6° | 180.0° |
| C04 | C05 | C06 | H03 | 179.4° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | F | 179.6° | 180.0° |
| C01 | C02 | C03 | H01 | 179.9° | 180.0° |
| C02 | C01 | C06 | H03 | 179.9° | 180.0° |
| C04 | C03 | C02 | H01 | 180.0° | 180.0° |
| C04 | C03 | C02 | F | 179.7° | 180.0° |
| C02 | C03 | C04 | H02 | 179.6° | 180.0° |
| F | C02 | C03 | H01 | 0.3° | 0.0° |
| H08 | C15 | C14 | H07 | 0.9° | 0.0° |
| H09 | C17 | C18 | H10 | 0.8° | 0.1° |
| H11 | C20 | C21 | H12 | 1.2° | 0.2° |
| H12 | C21 | C22 | H13 | 0.4° | 0.0° |
| H13 | C22 | C23 | H14 | 0.1° | 0.0° |
| H15 | C24 | C23 | H14 | 0.3° | 0.1° |
| H01 | C03 | C04 | H02 | 0.4° | 0.0° |
