Q1J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| O26 | S02 | doub | 1.42Å | 1.44Å | |
| O01 | S02 | doub | 1.42Å | 1.43Å | |
| BR6 | C05 | sing | 1.89Å | 1.91Å | |
| C24 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| S02 | C03 | sing | 1.76Å | 1.77Å | |
| S02 | N12 | sing | 1.66Å | 1.72Å | |
| C05 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.48Å | 1.47Å | |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| N12 | C13 | sing | 1.40Å | 1.45Å | |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | O10 | sing | 1.36Å | 1.36Å | |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| O10 | C11 | sing | 1.43Å | 1.44Å | |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | O15 | sing | 1.36Å | 1.36Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| N12 | H15 | sing | 0.97Å | 1.00Å | |
| O15 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C22 | 119.4° | 120.2° |
| C23 | C24 | C19 | 120.5° | 119.9° |
| C24 | C23 | H6 | 120.3° | 119.9° |
| C23 | C24 | H7 | 119.7° | 120.1° |
| C23 | C22 | C21 | 120.7° | 120.2° |
| C23 | C22 | H5 | 119.6° | 119.9° |
| C22 | C23 | H6 | 120.3° | 119.9° |
| O26 | S02 | O01 | 120.0° | 123.2° |
| O26 | S02 | C03 | 106.8° | 106.4° |
| O26 | S02 | N12 | 107.0° | 106.4° |
| O01 | S02 | C03 | 108.5° | 106.4° |
| O01 | S02 | N12 | 110.8° | 106.4° |
| BR6 | C05 | C04 | 120.4° | 120.0° |
| BR6 | C05 | C07 | 117.3° | 119.9° |
| C24 | C19 | C20 | 118.8° | 119.7° |
| C24 | C19 | C18 | 121.2° | 120.1° |
| C19 | C24 | H7 | 119.7° | 120.0° |
| C22 | C21 | C20 | 119.8° | 120.1° |
| C22 | C21 | H4 | 120.1° | 120.0° |
| C21 | C22 | H5 | 119.6° | 119.8° |
| C05 | C04 | C03 | 118.1° | 120.0° |
| C04 | C05 | C07 | 122.2° | 120.1° |
| C05 | C04 | H11 | 121.0° | 120.0° |
| C04 | C03 | S02 | 118.4° | 120.0° |
| C04 | C03 | C09 | 120.9° | 120.0° |
| C03 | C04 | H11 | 121.0° | 120.0° |
| C03 | S02 | N12 | 102.3° | 107.2° |
| S02 | C03 | C09 | 120.6° | 120.0° |
| S02 | N12 | C13 | 119.9° | 120.0° |
| S02 | N12 | H15 | 106.8° | 120.0° |
| C05 | C07 | C08 | 118.7° | 120.1° |
| C05 | C07 | H12 | 120.7° | 120.0° |
| C03 | C09 | C08 | 120.0° | 119.9° |
| C03 | C09 | O10 | 116.8° | 120.1° |
| C20 | C19 | C18 | 119.9° | 120.1° |
| C19 | C20 | C21 | 120.7° | 119.9° |
| C19 | C20 | H3 | 119.7° | 120.1° |
| C19 | C18 | C25 | 117.1° | 120.0° |
| C19 | C18 | C17 | 123.9° | 120.0° |
| C21 | C20 | H3 | 119.7° | 120.1° |
| C20 | C21 | H4 | 120.1° | 119.9° |
| C18 | C25 | C13 | 120.9° | 119.8° |
| C25 | C18 | C17 | 118.9° | 119.9° |
| C18 | C25 | H14 | 119.5° | 120.0° |
| C25 | C13 | N12 | 121.1° | 120.0° |
| C25 | C13 | C14 | 119.5° | 120.0° |
| C13 | C25 | H14 | 119.6° | 120.1° |
| N12 | C13 | C14 | 119.4° | 120.0° |
| C13 | N12 | H15 | 106.8° | 120.1° |
| C07 | C08 | C09 | 120.1° | 119.9° |
| C08 | C07 | H12 | 120.7° | 119.9° |
| C07 | C08 | H13 | 120.0° | 120.1° |
| C08 | C09 | O10 | 123.2° | 120.0° |
| C09 | C08 | H13 | 119.9° | 120.0° |
| C09 | O10 | C11 | 114.3° | 117.1° |
| C18 | C17 | C16 | 120.4° | 120.1° |
| C18 | C17 | H1 | 119.8° | 120.0° |
| C13 | C14 | C16 | 120.8° | 120.1° |
| C13 | C14 | O15 | 120.0° | 119.9° |
| O10 | C11 | H8 | 109.5° | 109.5° |
| O10 | C11 | H9 | 109.5° | 109.4° |
| O10 | C11 | H10 | 109.5° | 109.5° |
| C17 | C16 | C14 | 119.4° | 120.1° |
| C16 | C17 | H1 | 119.8° | 120.0° |
| C17 | C16 | H2 | 120.3° | 120.0° |
| C16 | C14 | O15 | 119.2° | 120.0° |
| C14 | C16 | H2 | 120.3° | 119.9° |
| C14 | O15 | H16 | 109.5° | 114.0° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C22 | H6 | 180.0° | 179.5° |
| C23 | C24 | C19 | H7 | 180.0° | 179.5° |
| C24 | C23 | C22 | C21 | 0.1° | 0.3° |
| C23 | C24 | C19 | C20 | 1.6° | 0.5° |
| C23 | C24 | C19 | C18 | 177.5° | 179.8° |
| C24 | C23 | C22 | H5 | 179.9° | 179.8° |
| C22 | C23 | C24 | C19 | 0.6° | 0.5° |
| C23 | C22 | C21 | H5 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.2° | 0.1° |
| C23 | C22 | C21 | H4 | 179.9° | 180.0° |
| C22 | C23 | C24 | H7 | 179.4° | 180.0° |
| O26 | S02 | O01 | C03 | 123.1° | 123.0° |
| O26 | S02 | O01 | N12 | 125.4° | 122.9° |
| O26 | S02 | C03 | C04 | 10.8° | 3.8° |
| O26 | S02 | C03 | N12 | 112.2° | 113.5° |
| O26 | S02 | C03 | C09 | 170.1° | 176.3° |
| O26 | S02 | N12 | C13 | 40.7° | 44.7° |
| O26 | S02 | N12 | H15 | 80.8° | 135.3° |
| O01 | S02 | C03 | C04 | 119.9° | 129.2° |
| O01 | S02 | C03 | N12 | 117.1° | 113.5° |
| O01 | S02 | C03 | C09 | 59.2° | 50.8° |
| O01 | S02 | N12 | C13 | 173.1° | 177.6° |
| O01 | S02 | N12 | H15 | 51.7° | 2.4° |
| BR6 | C05 | C04 | C07 | 178.0° | 179.7° |
| BR6 | C05 | C04 | C03 | 179.7° | 179.7° |
| BR6 | C05 | C07 | C08 | 179.8° | 179.7° |
| BR6 | C05 | C04 | H11 | 0.3° | 0.3° |
| BR6 | C05 | C07 | H12 | 0.2° | 0.2° |
| C24 | C19 | C20 | C18 | 176.0° | 179.7° |
| C24 | C19 | C20 | C21 | 1.8° | 0.3° |
| C24 | C19 | C18 | C25 | 28.0° | 0.2° |
| C24 | C19 | C18 | C17 | 155.3° | 179.7° |
| C24 | C19 | C20 | H3 | 178.2° | 179.8° |
| C19 | C24 | C23 | H6 | 179.4° | 180.0° |
| C22 | C21 | C20 | C19 | 1.2° | 0.0° |
| C22 | C21 | C20 | H4 | 180.0° | 180.0° |
| C22 | C21 | C20 | H3 | 178.9° | 180.0° |
| C21 | C22 | C23 | H6 | 179.9° | 179.8° |
| C05 | C04 | C03 | H11 | 180.0° | 180.0° |
| C05 | C04 | C03 | S02 | 179.9° | 179.9° |
| C05 | C04 | C03 | C09 | 0.8° | 0.0° |
| C04 | C05 | C07 | C08 | 2.2° | 0.0° |
| C04 | C05 | C07 | H12 | 177.8° | 179.9° |
| C04 | C03 | S02 | C09 | 179.1° | 179.9° |
| C04 | C03 | S02 | N12 | 123.0° | 117.3° |
| C03 | C04 | C05 | C07 | 1.7° | 0.0° |
| C04 | C03 | C09 | C08 | 0.3° | 0.0° |
| C04 | C03 | C09 | O10 | 179.5° | 180.0° |
| C03 | S02 | N12 | C13 | 71.4° | 68.9° |
| S02 | C03 | C09 | C08 | 179.4° | 179.9° |
| S02 | C03 | C09 | O10 | 1.4° | 0.0° |
| S02 | C03 | C04 | H11 | 0.1° | 0.1° |
| C03 | S02 | N12 | H15 | 167.1° | 111.2° |
| N12 | S02 | C03 | C09 | 57.9° | 62.7° |
| S02 | N12 | C13 | C25 | 73.3° | 35.6° |
| S02 | N12 | C13 | H15 | 121.5° | 180.0° |
| S02 | N12 | C13 | C14 | 109.4° | 144.2° |
| C05 | C07 | C08 | H12 | 180.0° | 180.0° |
| C05 | C07 | C08 | C09 | 1.7° | 0.0° |
| C07 | C05 | C04 | H11 | 178.3° | 180.0° |
| C05 | C07 | C08 | H13 | 178.3° | 180.0° |
| C03 | C09 | C08 | C07 | 0.8° | 0.0° |
| C03 | C09 | C08 | O10 | 179.1° | 180.0° |
| C03 | C09 | O10 | C11 | 174.3° | 175.1° |
| C09 | C03 | C04 | H11 | 179.2° | 180.0° |
| C03 | C09 | C08 | H13 | 179.2° | 179.9° |
| C19 | C20 | C21 | H3 | 180.0° | 179.9° |
| C20 | C19 | C18 | C25 | 147.9° | 179.9° |
| C20 | C19 | C18 | C17 | 28.8° | 0.0° |
| C19 | C20 | C21 | H4 | 178.9° | 180.0° |
| C20 | C19 | C24 | H7 | 178.5° | 180.0° |
| C18 | C19 | C20 | C21 | 177.8° | 180.0° |
| C19 | C18 | C25 | C17 | 176.9° | 180.0° |
| C19 | C18 | C25 | C13 | 178.8° | 180.0° |
| C19 | C18 | C17 | C16 | 178.4° | 179.9° |
| C19 | C18 | C17 | H1 | 1.6° | 0.0° |
| C18 | C19 | C20 | H3 | 2.2° | 0.1° |
| C18 | C19 | C24 | H7 | 2.6° | 0.3° |
| C19 | C18 | C25 | H14 | 1.2° | 0.0° |
| C20 | C21 | C22 | H5 | 179.8° | 179.9° |
| C18 | C25 | C13 | H14 | 180.0° | 180.0° |
| C18 | C25 | C13 | N12 | 179.0° | 179.8° |
| C18 | C25 | C13 | C14 | 1.6° | 0.0° |
| C25 | C18 | C17 | C16 | 1.8° | 0.0° |
| C25 | C18 | C17 | H1 | 178.2° | 180.0° |
| C25 | C13 | N12 | C14 | 177.4° | 179.8° |
| C13 | C25 | C18 | C17 | 1.9° | 0.0° |
| C25 | C13 | C14 | C16 | 1.1° | 0.0° |
| C25 | C13 | C14 | O15 | 178.8° | 180.0° |
| C25 | C13 | N12 | H15 | 48.2° | 144.4° |
| N12 | C13 | C14 | C16 | 178.5° | 179.7° |
| N12 | C13 | C14 | O15 | 1.4° | 0.2° |
| N12 | C13 | C25 | H14 | 1.0° | 0.2° |
| C07 | C08 | C09 | H13 | 180.0° | 179.9° |
| C07 | C08 | C09 | O10 | 179.9° | 180.0° |
| C08 | C09 | O10 | C11 | 4.8° | 4.9° |
| C09 | C08 | C07 | H12 | 178.3° | 179.9° |
| C09 | O10 | C11 | H8 | 180.0° | 56.1° |
| C09 | O10 | C11 | H9 | 60.0° | 63.9° |
| C09 | O10 | C11 | H10 | 60.0° | 176.1° |
| O10 | C09 | C08 | H13 | 0.1° | 0.1° |
| C18 | C17 | C16 | H1 | 180.0° | 180.0° |
| C18 | C17 | C16 | C14 | 1.3° | 0.0° |
| C18 | C17 | C16 | H2 | 178.7° | 179.9° |
| C17 | C18 | C25 | H14 | 178.0° | 180.0° |
| C13 | C14 | C16 | C17 | 0.9° | 0.0° |
| C13 | C14 | C16 | O15 | 179.9° | 180.0° |
| C13 | C14 | C16 | H2 | 179.1° | 179.9° |
| C14 | C13 | C25 | H14 | 178.4° | 180.0° |
| C14 | C13 | N12 | H15 | 129.1° | 35.8° |
| C13 | C14 | O15 | H16 | 180.0° | 90.0° |
| O10 | C11 | H8 | H9 | 120.0° | 119.9° |
| O10 | C11 | H8 | H10 | 120.0° | 120.1° |
| O10 | C11 | H9 | H10 | 120.0° | 120.0° |
| C17 | C16 | C14 | H2 | 180.0° | 180.0° |
| C17 | C16 | C14 | O15 | 179.0° | 180.0° |
| C14 | C16 | C17 | H1 | 178.7° | 180.0° |
| C16 | C14 | O15 | H16 | 0.1° | 90.0° |
| O15 | C14 | C16 | H2 | 1.0° | 0.1° |
| H1 | C17 | C16 | H2 | 1.3° | 0.0° |
| H3 | C20 | C21 | H4 | 1.1° | 0.0° |
| H4 | C21 | C22 | H5 | 0.2° | 0.1° |
| H5 | C22 | C23 | H6 | 0.1° | 0.3° |
| H6 | C23 | C24 | H7 | 0.6° | 0.5° |
| H8 | C11 | H9 | H10 | 120.0° | 120.0° |
| H12 | C07 | C08 | H13 | 1.7° | 0.0° |
