6WQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C21 | sing | 1.89Å | 1.91Å | |
| C21 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.49Å | |
| C19 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C14 | sing | 1.47Å | 1.48Å | |
| C16 | C15 | sing | 1.54Å | 1.45Å | |
| C15 | C14 | sing | 1.51Å | 1.45Å | |
| C14 | C06 | doub | 1.36Å | 1.35Å | |
| C24 | C25 | doub | 1.38Å | 1.35Å | Aromatic |
| C24 | C05 | sing | 1.40Å | 1.37Å | Aromatic |
| C06 | C05 | sing | 1.48Å | 1.48Å | |
| C06 | C07 | sing | 1.48Å | 1.47Å | |
| C25 | C02 | sing | 1.39Å | 1.34Å | Aromatic |
| C08 | C07 | doub | 1.40Å | 1.36Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.36Å | Aromatic |
| C05 | C04 | doub | 1.40Å | 1.37Å | Aromatic |
| C07 | C13 | sing | 1.40Å | 1.37Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.33Å | |
| C02 | C03 | doub | 1.39Å | 1.36Å | Aromatic |
| C10 | C12 | sing | 1.39Å | 1.36Å | Aromatic |
| C10 | O11 | sing | 1.36Å | 1.34Å | |
| C04 | C03 | sing | 1.38Å | 1.36Å | Aromatic |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| O11 | H7 | sing | 0.97Å | 0.95Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C21 | C23 | 120.2° | 119.9° |
| BR | C21 | C20 | 119.4° | 119.9° |
| C23 | C21 | C20 | 120.4° | 120.2° |
| C21 | C23 | C17 | 119.2° | 120.3° |
| C21 | C23 | H17 | 120.4° | 119.9° |
| C21 | C20 | C19 | 119.7° | 120.2° |
| C21 | C20 | H16 | 120.1° | 119.9° |
| C23 | C17 | C18 | 120.9° | 119.9° |
| C23 | C17 | C16 | 129.5° | 130.5° |
| C17 | C23 | H17 | 120.4° | 119.8° |
| C20 | C19 | C18 | 119.9° | 120.1° |
| C20 | C19 | H15 | 120.0° | 120.0° |
| C19 | C20 | H16 | 120.2° | 119.9° |
| C18 | C17 | C16 | 109.6° | 109.6° |
| C17 | C18 | C19 | 119.9° | 119.3° |
| C17 | C18 | C14 | 108.1° | 110.6° |
| C17 | C16 | C15 | 105.7° | 106.2° |
| C17 | C16 | H13 | 110.4° | 110.1° |
| C17 | C16 | H14 | 110.4° | 110.1° |
| C19 | C18 | C14 | 132.0° | 130.0° |
| C18 | C19 | H15 | 120.1° | 119.9° |
| C18 | C14 | C15 | 107.0° | 108.2° |
| C18 | C14 | C06 | 126.3° | 125.9° |
| C16 | C15 | C14 | 106.5° | 105.3° |
| C16 | C15 | H11 | 110.2° | 110.2° |
| C16 | C15 | H12 | 110.2° | 110.3° |
| C15 | C16 | H13 | 110.4° | 110.1° |
| C15 | C16 | H14 | 110.4° | 110.1° |
| C15 | C14 | C06 | 124.5° | 125.9° |
| C14 | C15 | H11 | 110.2° | 110.3° |
| C14 | C15 | H12 | 110.2° | 110.3° |
| C14 | C06 | C05 | 123.5° | 120.0° |
| C14 | C06 | C07 | 121.2° | 120.0° |
| C25 | C24 | C05 | 120.1° | 119.9° |
| C24 | C25 | C02 | 120.4° | 120.1° |
| C25 | C24 | H18 | 119.9° | 120.1° |
| C24 | C25 | H19 | 119.8° | 119.9° |
| C24 | C05 | C06 | 122.7° | 120.0° |
| C24 | C05 | C04 | 119.1° | 119.8° |
| C05 | C24 | H18 | 120.0° | 120.0° |
| C05 | C06 | C07 | 115.1° | 120.0° |
| C06 | C05 | C04 | 118.1° | 120.2° |
| C06 | C07 | C08 | 119.0° | 120.1° |
| C06 | C07 | C13 | 119.7° | 120.1° |
| C25 | C02 | O01 | 120.9° | 119.9° |
| C25 | C02 | C03 | 120.4° | 120.2° |
| C02 | C25 | H19 | 119.8° | 120.0° |
| C07 | C08 | C09 | 119.1° | 119.9° |
| C08 | C07 | C13 | 121.2° | 119.8° |
| C07 | C08 | H5 | 120.4° | 120.0° |
| C08 | C09 | C10 | 119.4° | 120.1° |
| C09 | C08 | H5 | 120.4° | 120.1° |
| C08 | C09 | H6 | 120.3° | 120.0° |
| C05 | C04 | C03 | 120.1° | 120.0° |
| C05 | C04 | H3 | 119.9° | 120.0° |
| C07 | C13 | C12 | 120.1° | 119.9° |
| C07 | C13 | H9 | 119.9° | 120.1° |
| C09 | C10 | C12 | 122.0° | 120.2° |
| C09 | C10 | O11 | 120.1° | 119.9° |
| C10 | C09 | H6 | 120.3° | 120.0° |
| C13 | C12 | C10 | 118.1° | 120.1° |
| C13 | C12 | H8 | 120.9° | 120.0° |
| C12 | C13 | H9 | 119.9° | 120.0° |
| O01 | C02 | C03 | 118.7° | 119.9° |
| C02 | O01 | H1 | 109.5° | 114.0° |
| C02 | C03 | C04 | 119.9° | 120.1° |
| C02 | C03 | H2 | 120.1° | 120.0° |
| C12 | C10 | O11 | 117.9° | 119.9° |
| C10 | C12 | H8 | 120.9° | 119.9° |
| C10 | O11 | H7 | 109.5° | 114.0° |
| C04 | C03 | H2 | 120.1° | 120.0° |
| C03 | C04 | H3 | 120.0° | 120.0° |
| H11 | C15 | H12 | 109.5° | 110.2° |
| H13 | C16 | H14 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C21 | C23 | C20 | 179.4° | 179.1° |
| BR | C21 | C23 | C17 | 179.7° | 179.9° |
| BR | C21 | C20 | C19 | 179.5° | 179.6° |
| BR | C21 | C20 | H16 | 0.5° | 0.5° |
| BR | C21 | C23 | H17 | 0.3° | 0.8° |
| C21 | C23 | C17 | H17 | 180.0° | 179.2° |
| C23 | C21 | C20 | C19 | 1.1° | 0.5° |
| C21 | C23 | C17 | C18 | 0.6° | 0.8° |
| C21 | C23 | C17 | C16 | 179.8° | 179.6° |
| C23 | C21 | C20 | H16 | 179.0° | 179.6° |
| C20 | C21 | C23 | C17 | 0.9° | 0.9° |
| C21 | C20 | C19 | H16 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 1.0° | 0.1° |
| C21 | C20 | C19 | H15 | 179.0° | 180.0° |
| C20 | C21 | C23 | H17 | 179.2° | 179.9° |
| C23 | C17 | C18 | C16 | 179.6° | 179.7° |
| C23 | C17 | C18 | C19 | 0.6° | 0.4° |
| C23 | C17 | C18 | C14 | 179.2° | 180.0° |
| C23 | C17 | C16 | C15 | 170.3° | 179.8° |
| C23 | C17 | C16 | H13 | 70.3° | 61.0° |
| C23 | C17 | C16 | H14 | 50.8° | 60.6° |
| C20 | C19 | C18 | C17 | 0.8° | 0.0° |
| C20 | C19 | C18 | H15 | 180.0° | 180.0° |
| C20 | C19 | C18 | C14 | 179.0° | 179.5° |
| C17 | C18 | C19 | C14 | 179.8° | 179.5° |
| C18 | C17 | C16 | C15 | 10.2° | 0.2° |
| C17 | C18 | C14 | C15 | 10.9° | 0.4° |
| C17 | C18 | C14 | C06 | 152.9° | 179.9° |
| C18 | C17 | C16 | H13 | 109.2° | 119.4° |
| C18 | C17 | C16 | H14 | 129.6° | 119.0° |
| C17 | C18 | C19 | H15 | 179.2° | 180.0° |
| C18 | C17 | C23 | H17 | 179.4° | 180.0° |
| C16 | C17 | C18 | C19 | 179.8° | 180.0° |
| C16 | C17 | C18 | C14 | 0.4° | 0.4° |
| C17 | C16 | C15 | H13 | 119.4° | 119.2° |
| C17 | C16 | C15 | H14 | 119.4° | 119.2° |
| C17 | C16 | C15 | C14 | 16.6° | 0.1° |
| C17 | C16 | C15 | H11 | 136.1° | 119.0° |
| C17 | C16 | C15 | H12 | 102.9° | 119.0° |
| C17 | C16 | H13 | H14 | 121.7° | 121.6° |
| C16 | C17 | C23 | H17 | 0.1° | 0.4° |
| C19 | C18 | C14 | C15 | 169.3° | 180.0° |
| C19 | C18 | C14 | C06 | 26.9° | 0.4° |
| C18 | C19 | C20 | H16 | 179.0° | 180.0° |
| C18 | C14 | C15 | C16 | 17.1° | 0.3° |
| C18 | C14 | C15 | C06 | 164.1° | 179.7° |
| C18 | C14 | C06 | C05 | 179.3° | 7.2° |
| C18 | C14 | C06 | C07 | 6.3° | 172.8° |
| C18 | C14 | C15 | H11 | 136.6° | 119.2° |
| C18 | C14 | C15 | H12 | 102.5° | 118.8° |
| C14 | C18 | C19 | H15 | 1.0° | 0.5° |
| C16 | C15 | C14 | H11 | 119.6° | 118.9° |
| C16 | C15 | C14 | H12 | 119.5° | 119.1° |
| C16 | C15 | C14 | C06 | 147.1° | 180.0° |
| C16 | C15 | H11 | H12 | 121.4° | 122.0° |
| C15 | C16 | H13 | H14 | 121.7° | 121.6° |
| C15 | C14 | C06 | C05 | 19.6° | 173.2° |
| C15 | C14 | C06 | C07 | 154.7° | 6.9° |
| C14 | C15 | H11 | H12 | 121.3° | 122.1° |
| C14 | C15 | C16 | H13 | 102.8° | 119.1° |
| C14 | C15 | C16 | H14 | 136.0° | 119.2° |
| C14 | C06 | C05 | C24 | 43.2° | 69.0° |
| C14 | C06 | C05 | C07 | 174.7° | 179.9° |
| C14 | C06 | C07 | C08 | 113.8° | 64.7° |
| C14 | C06 | C05 | C04 | 139.7° | 111.0° |
| C14 | C06 | C07 | C13 | 66.7° | 115.0° |
| C06 | C14 | C15 | H11 | 27.5° | 61.1° |
| C06 | C14 | C15 | H12 | 93.4° | 60.9° |
| C25 | C24 | C05 | H18 | 180.0° | 179.5° |
| C25 | C24 | C05 | C06 | 178.9° | 179.7° |
| C24 | C25 | C02 | H19 | 180.0° | 179.5° |
| C25 | C24 | C05 | C04 | 1.8° | 0.3° |
| C24 | C25 | C02 | O01 | 179.7° | 179.7° |
| C24 | C25 | C02 | C03 | 0.0° | 0.5° |
| C24 | C05 | C06 | C04 | 177.2° | 180.0° |
| C24 | C05 | C06 | C07 | 142.2° | 111.1° |
| C05 | C24 | C25 | C02 | 1.0° | 0.5° |
| C24 | C05 | C04 | C03 | 1.7° | 0.1° |
| C24 | C05 | C04 | H3 | 178.4° | 180.0° |
| C05 | C24 | C25 | H19 | 179.0° | 180.0° |
| C05 | C06 | C07 | C08 | 71.4° | 115.2° |
| C05 | C06 | C07 | C13 | 108.1° | 65.1° |
| C06 | C05 | C04 | C03 | 178.9° | 179.9° |
| C06 | C05 | C04 | H3 | 1.1° | 0.0° |
| C06 | C05 | C24 | H18 | 1.1° | 0.2° |
| C06 | C07 | C08 | C13 | 179.5° | 179.7° |
| C06 | C07 | C08 | C09 | 178.8° | 180.0° |
| C07 | C06 | C05 | C04 | 35.0° | 68.9° |
| C06 | C07 | C13 | C12 | 179.6° | 179.7° |
| C06 | C07 | C08 | H5 | 1.1° | 0.1° |
| C06 | C07 | C13 | H9 | 0.4° | 0.0° |
| C25 | C02 | O01 | C03 | 179.7° | 179.8° |
| C25 | C02 | C03 | C04 | 0.2° | 0.3° |
| C25 | C02 | O01 | H1 | 180.0° | 90.3° |
| C25 | C02 | C03 | H2 | 179.8° | 179.8° |
| C02 | C25 | C24 | H18 | 179.0° | 180.0° |
| C07 | C08 | C09 | H5 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.8° | 0.1° |
| C08 | C07 | C13 | C12 | 0.2° | 0.6° |
| C07 | C08 | C09 | H6 | 179.2° | 180.0° |
| C08 | C07 | C13 | H9 | 179.9° | 179.7° |
| C09 | C08 | C07 | C13 | 0.6° | 0.3° |
| C08 | C09 | C10 | H6 | 180.0° | 179.9° |
| C08 | C09 | C10 | C12 | 0.2° | 0.0° |
| C08 | C09 | C10 | O11 | 179.9° | 180.0° |
| C05 | C04 | C03 | C02 | 0.7° | 0.1° |
| C05 | C04 | C03 | H3 | 180.0° | 179.9° |
| C05 | C04 | C03 | H2 | 179.4° | 179.9° |
| C04 | C05 | C24 | H18 | 178.2° | 179.8° |
| C07 | C13 | C12 | H9 | 180.0° | 179.7° |
| C07 | C13 | C12 | C10 | 0.8° | 0.5° |
| C13 | C07 | C08 | H5 | 179.4° | 179.8° |
| C07 | C13 | C12 | H8 | 179.2° | 179.7° |
| C09 | C10 | C12 | C13 | 0.6° | 0.3° |
| C09 | C10 | C12 | O11 | 179.7° | 180.0° |
| C10 | C09 | C08 | H5 | 179.2° | 180.0° |
| C09 | C10 | O11 | H7 | 180.0° | 90.0° |
| C09 | C10 | C12 | H8 | 179.4° | 179.9° |
| C13 | C12 | C10 | H8 | 180.0° | 179.8° |
| C13 | C12 | C10 | O11 | 179.1° | 179.7° |
| O01 | C02 | C03 | C04 | 179.9° | 180.0° |
| O01 | C02 | C03 | H2 | 0.1° | 0.1° |
| O01 | C02 | C25 | H19 | 0.3° | 0.3° |
| C02 | C03 | C04 | H2 | 180.0° | 179.9° |
| C03 | C02 | O01 | H1 | 0.3° | 90.0° |
| C02 | C03 | C04 | H3 | 179.4° | 180.0° |
| C03 | C02 | C25 | H19 | 180.0° | 180.0° |
| C12 | C10 | C09 | H6 | 179.8° | 180.0° |
| C12 | C10 | O11 | H7 | 0.3° | 90.0° |
| C10 | C12 | C13 | H9 | 179.3° | 179.7° |
| O11 | C10 | C09 | H6 | 0.1° | 0.0° |
| O11 | C10 | C12 | H8 | 0.9° | 0.1° |
| H2 | C03 | C04 | H3 | 0.6° | 0.1° |
| H5 | C08 | C09 | H6 | 0.8° | 0.1° |
| H8 | C12 | C13 | H9 | 0.8° | 0.1° |
| H11 | C15 | C16 | H13 | 16.7° | 0.2° |
| H11 | C15 | C16 | H14 | 104.5° | 121.8° |
| H12 | C15 | C16 | H13 | 137.6° | 121.8° |
| H12 | C15 | C16 | H14 | 16.5° | 0.2° |
| H15 | C19 | C20 | H16 | 1.0° | 0.0° |
| H18 | C24 | C25 | H19 | 1.0° | 0.5° |
