QA3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C17 | sing | 1.48Å | 1.54Å | |
| C20 | C | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| O02 | C13 | doub | 1.22Å | 1.26Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | S | sing | 1.76Å | 1.83Å | |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| O | S | doub | 1.42Å | 1.44Å | |
| O01 | C13 | sing | 1.35Å | 1.26Å | |
| C13 | C10 | sing | 1.47Å | 1.49Å | |
| S | N | sing | 1.66Å | 1.68Å | |
| S | O04 | doub | 1.42Å | 1.44Å | |
| N | C09 | sing | 1.39Å | 1.47Å | |
| C10 | C09 | doub | 1.41Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| C07 | C04 | sing | 1.48Å | 1.52Å | |
| O03 | C03 | sing | 1.36Å | 1.41Å | |
| C04 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | CL | sing | 1.74Å | 1.74Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H6 | sing | 1.08Å | 1.08Å | |
| C02 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| O01 | H17 | sing | 0.97Å | 0.95Å | |
| O03 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C23 | 121.2° | 120.1° |
| C22 | C21 | C20 | 118.5° | 119.9° |
| C22 | C21 | H2 | 120.7° | 120.0° |
| C21 | C22 | H3 | 119.4° | 119.9° |
| C22 | C23 | C24 | 120.7° | 120.2° |
| C23 | C22 | H3 | 119.4° | 119.9° |
| C22 | C23 | H16 | 119.7° | 119.9° |
| C21 | C20 | C17 | 121.0° | 120.1° |
| C21 | C20 | C | 119.9° | 119.7° |
| C20 | C21 | H2 | 120.7° | 120.1° |
| C23 | C24 | C | 118.1° | 120.1° |
| C23 | C24 | H4 | 120.9° | 120.0° |
| C24 | C23 | H16 | 119.7° | 119.9° |
| C19 | C18 | C17 | 119.7° | 119.9° |
| C18 | C19 | C14 | 120.4° | 120.1° |
| C19 | C18 | H14 | 120.1° | 120.0° |
| C18 | C19 | H15 | 119.8° | 120.0° |
| C18 | C17 | C20 | 123.3° | 120.2° |
| C18 | C17 | C16 | 119.8° | 119.7° |
| C17 | C18 | H14 | 120.2° | 120.0° |
| C17 | C20 | C | 119.0° | 120.1° |
| C20 | C17 | C16 | 116.9° | 120.1° |
| C20 | C | C24 | 121.6° | 119.9° |
| C20 | C | H6 | 119.2° | 120.0° |
| C | C24 | H4 | 121.0° | 119.9° |
| C24 | C | H6 | 119.2° | 120.1° |
| C19 | C14 | C15 | 118.5° | 120.2° |
| C19 | C14 | S | 123.8° | 119.9° |
| C14 | C19 | H15 | 119.8° | 119.9° |
| C17 | C16 | C15 | 120.1° | 119.9° |
| C17 | C16 | H13 | 119.9° | 120.0° |
| O02 | C13 | O01 | 121.9° | 120.0° |
| O02 | C13 | C10 | 120.8° | 120.0° |
| C15 | C14 | S | 117.7° | 119.9° |
| C14 | C15 | C16 | 121.4° | 120.1° |
| C14 | C15 | H1 | 119.3° | 119.9° |
| C14 | S | O | 111.6° | 106.4° |
| C14 | S | N | 112.4° | 107.2° |
| C14 | S | O04 | 110.0° | 106.4° |
| C16 | C15 | H1 | 119.3° | 120.0° |
| C15 | C16 | H13 | 119.9° | 120.1° |
| O | S | N | 112.3° | 106.4° |
| O | S | O04 | 100.0° | 123.2° |
| O01 | C13 | C10 | 117.2° | 120.0° |
| C13 | O01 | H17 | 109.5° | 117.0° |
| C13 | C10 | C09 | 120.7° | 120.1° |
| C13 | C10 | C11 | 117.1° | 120.1° |
| N | S | O04 | 109.8° | 106.4° |
| S | N | C09 | 124.5° | 120.0° |
| S | N | H5 | 105.6° | 120.0° |
| N | C09 | C10 | 120.0° | 120.1° |
| N | C09 | C08 | 122.0° | 120.2° |
| C09 | N | H5 | 105.6° | 120.0° |
| C09 | C10 | C11 | 122.1° | 119.8° |
| C10 | C09 | C08 | 118.0° | 119.6° |
| C10 | C11 | C12 | 119.2° | 120.2° |
| C10 | C11 | H11 | 120.4° | 119.9° |
| C09 | C08 | C07 | 120.2° | 119.8° |
| C09 | C08 | H10 | 119.9° | 120.1° |
| C11 | C12 | C07 | 120.2° | 120.4° |
| C12 | C11 | H11 | 120.4° | 120.0° |
| C11 | C12 | H12 | 119.9° | 119.8° |
| C08 | C07 | C12 | 120.3° | 120.2° |
| C08 | C07 | C04 | 121.7° | 119.9° |
| C07 | C08 | H10 | 119.9° | 120.1° |
| C12 | C07 | C04 | 118.0° | 119.9° |
| C07 | C12 | H12 | 119.9° | 119.8° |
| C07 | C04 | C03 | 121.6° | 120.2° |
| C07 | C04 | C05 | 118.5° | 120.2° |
| O03 | C03 | C04 | 119.7° | 120.1° |
| O03 | C03 | C02 | 120.1° | 120.1° |
| C03 | O03 | H18 | 109.5° | 114.0° |
| C03 | C04 | C05 | 119.9° | 119.7° |
| C04 | C03 | C02 | 120.2° | 119.8° |
| C04 | C05 | C06 | 120.3° | 120.0° |
| C04 | C05 | H8 | 119.9° | 120.0° |
| C03 | C02 | C01 | 119.5° | 120.0° |
| C03 | C02 | H7 | 120.2° | 119.9° |
| C05 | C06 | C01 | 119.5° | 120.2° |
| C06 | C05 | H8 | 119.9° | 120.1° |
| C05 | C06 | H9 | 120.3° | 119.9° |
| C02 | C01 | C06 | 120.5° | 120.3° |
| C02 | C01 | CL | 120.6° | 119.8° |
| C01 | C02 | H7 | 120.2° | 120.0° |
| C06 | C01 | CL | 118.8° | 119.8° |
| C01 | C06 | H9 | 120.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C23 | H3 | 180.0° | 180.0° |
| C22 | C21 | C20 | H2 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.2° | 0.3° |
| C22 | C21 | C20 | C17 | 178.9° | 180.0° |
| C22 | C21 | C20 | C | 0.6° | 0.3° |
| C21 | C22 | C23 | H16 | 179.8° | 180.0° |
| C23 | C22 | C21 | C20 | 0.6° | 0.0° |
| C22 | C23 | C24 | H16 | 180.0° | 179.7° |
| C22 | C23 | C24 | C | 1.4° | 0.3° |
| C23 | C22 | C21 | H2 | 179.3° | 179.9° |
| C22 | C23 | C24 | H4 | 178.6° | 179.7° |
| C21 | C20 | C17 | C18 | 15.6° | 179.7° |
| C21 | C20 | C17 | C | 178.3° | 179.7° |
| C21 | C20 | C | C24 | 2.4° | 0.2° |
| C21 | C20 | C17 | C16 | 164.1° | 0.3° |
| C20 | C21 | C22 | H3 | 179.4° | 180.0° |
| C21 | C20 | C | H6 | 177.6° | 179.7° |
| C23 | C24 | C | C20 | 2.8° | 0.1° |
| C23 | C24 | C | H4 | 180.0° | 179.9° |
| C24 | C23 | C22 | H3 | 179.8° | 179.7° |
| C23 | C24 | C | H6 | 177.2° | 180.0° |
| C19 | C18 | C17 | H14 | 180.0° | 179.8° |
| C19 | C18 | C17 | C20 | 179.9° | 179.8° |
| C18 | C19 | C14 | H15 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 0.3° | 0.3° |
| C18 | C19 | C14 | C15 | 0.5° | 0.1° |
| C18 | C19 | C14 | S | 179.9° | 180.0° |
| C18 | C17 | C20 | C16 | 179.7° | 180.0° |
| C18 | C17 | C20 | C | 166.1° | 0.0° |
| C17 | C18 | C19 | C14 | 0.2° | 0.2° |
| C18 | C17 | C16 | C15 | 0.7° | 0.0° |
| C18 | C17 | C16 | H13 | 179.3° | 179.9° |
| C17 | C18 | C19 | H15 | 179.9° | 180.0° |
| C17 | C20 | C | C24 | 179.3° | 179.9° |
| C20 | C17 | C16 | C15 | 179.7° | 180.0° |
| C17 | C20 | C21 | H2 | 1.1° | 0.1° |
| C17 | C20 | C | H6 | 0.7° | 0.0° |
| C20 | C17 | C16 | H13 | 0.4° | 0.1° |
| C20 | C17 | C18 | H14 | 0.1° | 0.0° |
| C20 | C | C24 | H6 | 180.0° | 180.0° |
| C | C20 | C17 | C16 | 14.3° | NaN° |
| C | C20 | C21 | H2 | 179.4° | 179.8° |
| C20 | C | C24 | H4 | 177.3° | 180.0° |
| C | C24 | C23 | H16 | 178.6° | 180.0° |
| C19 | C14 | C15 | S | 179.7° | 179.9° |
| C19 | C14 | C15 | C16 | 0.9° | 0.4° |
| C19 | C14 | S | O | 25.9° | 23.5° |
| C19 | C14 | S | N | 101.4° | 90.1° |
| C19 | C14 | S | O04 | 135.9° | 156.4° |
| C19 | C14 | C15 | H1 | 179.1° | 180.0° |
| C14 | C19 | C18 | H14 | 179.8° | 180.0° |
| C17 | C16 | C15 | C14 | 1.0° | 0.3° |
| C17 | C16 | C15 | H13 | 180.0° | 179.9° |
| C17 | C16 | C15 | H1 | 179.0° | 180.0° |
| C16 | C17 | C18 | H14 | 179.7° | 180.0° |
| O02 | C13 | O01 | C10 | 178.8° | 180.0° |
| O02 | C13 | C10 | C09 | 25.4° | 0.0° |
| O02 | C13 | C10 | C11 | 156.0° | 179.7° |
| O02 | C13 | O01 | H17 | 0.0° | 0.0° |
| C14 | C15 | C16 | H1 | 180.0° | 179.7° |
| C15 | C14 | S | O | 153.8° | 156.4° |
| C15 | C14 | S | N | 78.9° | 90.0° |
| C15 | C14 | S | O04 | 43.8° | 23.5° |
| C14 | C15 | C16 | H13 | 179.0° | 179.6° |
| C15 | C14 | C19 | H15 | 179.6° | 179.7° |
| S | C14 | C15 | C16 | 179.4° | 179.8° |
| C14 | S | O | N | 127.3° | 114.1° |
| C14 | S | O | O04 | 116.3° | 123.0° |
| C14 | S | N | O04 | 122.8° | 113.5° |
| C14 | S | N | C09 | 74.0° | 60.7° |
| S | C14 | C15 | H1 | 0.6° | 0.1° |
| C14 | S | N | H5 | 48.1° | 119.4° |
| S | C14 | C19 | H15 | 0.1° | 0.2° |
| O | S | N | O04 | 110.3° | 132.9° |
| O | S | N | C09 | 159.1° | 52.8° |
| O | S | N | H5 | 78.8° | 127.1° |
| O01 | C13 | C10 | C09 | 153.4° | 180.0° |
| O01 | C13 | C10 | C11 | 25.2° | 0.2° |
| C13 | C10 | C09 | N | 1.6° | 0.3° |
| C13 | C10 | C09 | C11 | 178.6° | 179.7° |
| C13 | C10 | C09 | C08 | 179.6° | 179.8° |
| C13 | C10 | C11 | C12 | 179.2° | 179.7° |
| C13 | C10 | C11 | H11 | 0.8° | 0.2° |
| C10 | C13 | O01 | H17 | 178.8° | 180.0° |
| S | N | C09 | H5 | 122.0° | 179.9° |
| S | N | C09 | C10 | 112.6° | 144.3° |
| S | N | C09 | C08 | 68.7° | 35.6° |
| O04 | S | N | C09 | 48.8° | 174.2° |
| O04 | S | N | H5 | 170.9° | 5.9° |
| N | C09 | C10 | C08 | 178.7° | 179.9° |
| N | C09 | C10 | C11 | 179.8° | 180.0° |
| N | C09 | C08 | C07 | 179.4° | 180.0° |
| N | C09 | C08 | H10 | 0.6° | 0.0° |
| C09 | C10 | C11 | C12 | 0.6° | 0.0° |
| C10 | C09 | C08 | C07 | 0.7° | 0.0° |
| C10 | C09 | N | H5 | 9.4° | 35.8° |
| C10 | C09 | C08 | H10 | 179.3° | 180.0° |
| C09 | C10 | C11 | H11 | 179.4° | 179.9° |
| C11 | C10 | C09 | C08 | 1.1° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C07 | 0.3° | 0.1° |
| C10 | C11 | C12 | H12 | 179.7° | 180.0° |
| C09 | C08 | C07 | H10 | 180.0° | 180.0° |
| C09 | C08 | C07 | C12 | 0.1° | 0.1° |
| C09 | C08 | C07 | C04 | 179.2° | 180.0° |
| C08 | C09 | N | H5 | 169.3° | 144.3° |
| C11 | C12 | C07 | C08 | 0.6° | 0.1° |
| C11 | C12 | C07 | H12 | 180.0° | 179.9° |
| C11 | C12 | C07 | C04 | 179.8° | 179.9° |
| C08 | C07 | C12 | C04 | 179.2° | 179.9° |
| C08 | C07 | C04 | C03 | 61.3° | 130.0° |
| C08 | C07 | C04 | C05 | 119.4° | 50.1° |
| C08 | C07 | C12 | H12 | 179.4° | 180.0° |
| C12 | C07 | C04 | C03 | 119.6° | 49.9° |
| C12 | C07 | C04 | C05 | 59.8° | 130.0° |
| C12 | C07 | C08 | H10 | 179.9° | 179.9° |
| C07 | C12 | C11 | H11 | 179.7° | 180.0° |
| C07 | C04 | C03 | O03 | 0.4° | 0.0° |
| C07 | C04 | C03 | C05 | 179.4° | 179.9° |
| C07 | C04 | C03 | C02 | 180.0° | 180.0° |
| C07 | C04 | C05 | C06 | 179.9° | 179.8° |
| C07 | C04 | C05 | H8 | 0.1° | 0.0° |
| C04 | C07 | C08 | H10 | 0.8° | 0.0° |
| C04 | C07 | C12 | H12 | 0.2° | 0.0° |
| O03 | C03 | C04 | C02 | 179.6° | 179.9° |
| O03 | C03 | C04 | C05 | 179.7° | 179.9° |
| O03 | C03 | C02 | C01 | 180.0° | 179.9° |
| O03 | C03 | C02 | H7 | 0.1° | 0.1° |
| C03 | C04 | C05 | C06 | 0.5° | 0.3° |
| C04 | C03 | C02 | C01 | 0.4° | 0.0° |
| C04 | C03 | C02 | H7 | 179.5° | 180.0° |
| C03 | C04 | C05 | H8 | 179.5° | 180.0° |
| C04 | C03 | O03 | H18 | 180.0° | 90.1° |
| C05 | C04 | C03 | C02 | 0.7° | 0.0° |
| C04 | C05 | C06 | H8 | 180.0° | 179.7° |
| C04 | C05 | C06 | C01 | 0.2° | 0.5° |
| C04 | C05 | C06 | H9 | 179.8° | 179.9° |
| C03 | C02 | C01 | H7 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.1° | 0.3° |
| C03 | C02 | C01 | CL | 179.9° | 180.0° |
| C02 | C03 | O03 | H18 | 0.4° | 90.0° |
| C05 | C06 | C01 | C02 | 0.1° | 0.6° |
| C05 | C06 | C01 | H9 | 180.0° | 179.5° |
| C05 | C06 | C01 | CL | 179.9° | 179.8° |
| C02 | C01 | C06 | CL | 180.0° | 179.7° |
| C02 | C01 | C06 | H9 | 180.0° | 179.9° |
| C06 | C01 | C02 | H7 | 179.9° | 179.7° |
| C01 | C06 | C05 | H8 | 179.8° | 179.7° |
| CL | C01 | C02 | H7 | 0.1° | 0.1° |
| CL | C01 | C06 | H9 | 0.0° | 0.2° |
| H1 | C15 | C16 | H13 | 1.0° | 0.1° |
| H2 | C21 | C22 | H3 | 0.7° | 0.1° |
| H3 | C22 | C23 | H16 | 0.2° | 0.0° |
| H4 | C24 | C | H6 | 2.7° | 0.0° |
| H4 | C24 | C23 | H16 | 1.4° | 0.0° |
| H8 | C05 | C06 | H9 | 0.2° | 0.2° |
| H11 | C11 | C12 | H12 | 0.3° | 0.1° |
| H14 | C18 | C19 | H15 | 0.2° | 0.2° |
