W82
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.51Å | |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.52Å | |
| C06 | N01 | doub | 1.32Å | 1.36Å | Aromatic |
| F13 | C13 | sing | 1.35Å | 1.34Å | |
| C02 | N01 | sing | 1.32Å | 1.36Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.35Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C21 | sing | 1.48Å | 1.48Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C09 | sing | 1.51Å | 1.50Å | |
| C21 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C27 | sing | 1.51Å | 1.51Å | |
| C27 | N28 | sing | 1.47Å | 1.48Å | |
| N28 | C29 | sing | 1.47Å | 1.47Å | |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| N02 | H22 | sing | 0.97Å | 1.00Å | |
| N02 | H23 | sing | 0.97Å | 1.00Å | |
| N28 | H24 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C05 | 119.3° | 120.7° |
| C07 | C04 | C03 | 121.7° | 120.8° |
| C04 | C07 | H2 | 109.5° | 109.5° |
| C04 | C07 | H3 | 109.4° | 109.5° |
| C04 | C07 | H4 | 109.5° | 109.5° |
| C05 | C04 | C03 | 118.9° | 118.5° |
| C04 | C05 | C06 | 120.6° | 119.4° |
| C04 | C05 | H1 | 119.7° | 120.3° |
| C04 | C03 | C02 | 118.9° | 119.1° |
| C04 | C03 | H8 | 120.6° | 120.5° |
| C05 | C06 | C08 | 119.8° | 119.6° |
| C05 | C06 | N01 | 119.8° | 120.8° |
| C06 | C05 | H1 | 119.7° | 120.3° |
| C03 | C02 | N01 | 120.9° | 120.5° |
| C03 | C02 | N02 | 120.2° | 119.7° |
| C02 | C03 | H8 | 120.5° | 120.4° |
| C08 | C06 | N01 | 120.4° | 119.6° |
| C06 | C08 | C09 | 111.1° | 109.5° |
| C06 | C08 | H5 | 109.1° | 109.5° |
| C06 | C08 | H6 | 109.1° | 109.5° |
| C06 | N01 | C02 | 120.9° | 121.7° |
| F13 | C13 | C14 | 119.8° | 120.0° |
| F13 | C13 | C12 | 119.8° | 119.9° |
| N01 | C02 | N02 | 118.9° | 119.7° |
| C02 | N02 | H22 | 109.5° | 120.0° |
| C02 | N02 | H23 | 109.5° | 120.0° |
| C08 | C09 | C11 | 107.6° | 109.5° |
| C09 | C08 | H5 | 109.0° | 109.4° |
| C09 | C08 | H6 | 109.0° | 109.5° |
| C08 | C09 | H9 | 110.0° | 109.5° |
| C08 | C09 | H10 | 109.9° | 109.5° |
| C23 | C22 | C21 | 119.3° | 119.9° |
| C22 | C23 | C24 | 120.1° | 120.1° |
| C23 | C22 | H13 | 120.3° | 120.1° |
| C22 | C23 | H14 | 119.9° | 119.9° |
| C22 | C21 | C15 | 121.2° | 120.1° |
| C22 | C21 | C26 | 120.5° | 119.8° |
| C21 | C22 | H13 | 120.3° | 120.1° |
| C14 | C13 | C12 | 120.5° | 120.1° |
| C13 | C14 | C15 | 120.0° | 119.9° |
| C13 | C14 | H11 | 120.0° | 120.1° |
| C13 | C12 | C11 | 119.3° | 120.2° |
| C13 | C12 | H7 | 120.4° | 119.9° |
| C14 | C15 | C21 | 118.9° | 120.1° |
| C14 | C15 | C16 | 120.0° | 119.8° |
| C15 | C14 | H11 | 120.0° | 120.1° |
| C23 | C24 | C25 | 120.0° | 120.3° |
| C24 | C23 | H14 | 120.0° | 120.0° |
| C23 | C24 | H15 | 120.0° | 119.9° |
| C12 | C11 | C16 | 120.5° | 120.2° |
| C12 | C11 | C09 | 119.0° | 119.9° |
| C11 | C12 | H7 | 120.3° | 119.9° |
| C21 | C15 | C16 | 121.2° | 120.1° |
| C15 | C21 | C26 | 118.3° | 120.1° |
| C15 | C16 | C11 | 119.7° | 119.9° |
| C15 | C16 | H12 | 120.1° | 120.1° |
| C16 | C11 | C09 | 120.5° | 119.9° |
| C11 | C16 | H12 | 120.2° | 120.0° |
| C11 | C09 | H9 | 109.9° | 109.4° |
| C11 | C09 | H10 | 109.9° | 109.4° |
| C21 | C26 | C25 | 120.2° | 119.9° |
| C21 | C26 | H16 | 119.9° | 120.1° |
| C24 | C25 | C26 | 119.8° | 120.1° |
| C24 | C25 | C27 | 122.0° | 120.0° |
| C25 | C24 | H15 | 120.0° | 119.9° |
| C26 | C25 | C27 | 118.2° | 119.9° |
| C25 | C26 | H16 | 119.9° | 120.1° |
| C25 | C27 | N28 | 107.7° | 109.5° |
| C25 | C27 | H17 | 109.9° | 109.5° |
| C25 | C27 | H18 | 109.9° | 109.5° |
| C27 | N28 | C29 | 110.2° | 111.0° |
| N28 | C27 | H17 | 109.9° | 109.4° |
| N28 | C27 | H18 | 109.9° | 109.5° |
| C27 | N28 | H24 | 109.3° | 111.0° |
| N28 | C29 | H19 | 109.5° | 109.5° |
| N28 | C29 | H20 | 109.5° | 109.5° |
| N28 | C29 | H21 | 109.5° | 109.5° |
| C29 | N28 | H24 | 109.3° | 111.0° |
| H2 | C07 | H3 | 109.5° | 109.4° |
| H2 | C07 | H4 | 109.5° | 109.4° |
| H3 | C07 | H4 | 109.5° | 109.5° |
| H5 | C08 | H6 | 109.5° | 109.4° |
| H9 | C09 | H10 | 109.5° | 109.5° |
| H17 | C27 | H18 | 109.5° | 109.5° |
| H19 | C29 | H20 | 109.5° | 109.5° |
| H19 | C29 | H21 | 109.5° | 109.5° |
| H20 | C29 | H21 | 109.5° | 109.5° |
| H22 | N02 | H23 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C05 | C03 | 179.6° | 179.7° |
| C07 | C04 | C05 | C06 | 180.0° | 179.9° |
| C07 | C04 | C03 | C02 | 179.8° | 179.7° |
| C07 | C04 | C05 | H1 | 0.0° | 0.3° |
| C04 | C07 | H2 | H3 | 120.0° | 120.0° |
| C04 | C07 | H2 | H4 | 120.0° | 120.0° |
| C04 | C07 | H3 | H4 | 120.0° | 120.0° |
| C07 | C04 | C03 | H8 | 0.2° | 0.3° |
| C04 | C05 | C06 | H1 | 180.0° | 179.8° |
| C05 | C04 | C03 | C02 | 0.6° | 0.0° |
| C04 | C05 | C06 | C08 | 179.1° | 180.0° |
| C04 | C05 | C06 | N01 | 0.1° | 0.5° |
| C05 | C04 | C07 | H2 | 90.2° | 90.0° |
| C05 | C04 | C07 | H3 | 149.8° | 150.0° |
| C05 | C04 | C07 | H4 | 29.8° | 30.0° |
| C05 | C04 | C03 | H8 | 179.4° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.2° |
| C04 | C03 | C02 | H8 | 180.0° | 180.0° |
| C04 | C03 | C02 | N01 | 0.4° | 0.0° |
| C04 | C03 | C02 | N02 | 179.5° | 179.7° |
| C03 | C04 | C05 | H1 | 179.6° | 180.0° |
| C03 | C04 | C07 | H2 | 90.2° | 90.3° |
| C03 | C04 | C07 | H3 | 29.8° | 29.7° |
| C03 | C04 | C07 | H4 | 149.7° | 149.7° |
| C05 | C06 | C08 | N01 | 179.2° | 179.5° |
| C05 | C06 | N01 | C02 | 0.4° | 0.5° |
| C05 | C06 | C08 | C09 | 104.6° | 125.0° |
| C05 | C06 | C08 | H5 | 15.7° | 115.0° |
| C05 | C06 | C08 | H6 | 135.2° | 5.0° |
| C03 | C02 | N01 | C06 | 0.1° | 0.3° |
| C03 | C02 | N01 | N02 | 179.2° | 179.7° |
| C03 | C02 | N02 | H22 | 179.2° | 179.7° |
| C03 | C02 | N02 | H23 | 59.2° | 0.3° |
| C08 | C06 | N01 | C02 | 178.8° | 180.0° |
| C06 | C08 | C09 | H5 | 120.3° | 120.0° |
| C06 | C08 | C09 | H6 | 120.3° | 120.0° |
| C06 | C08 | C09 | C11 | 96.0° | 180.0° |
| C08 | C06 | C05 | H1 | 0.9° | 0.2° |
| C06 | C08 | H5 | H6 | 119.3° | 120.0° |
| C06 | C08 | C09 | H9 | 144.3° | 60.0° |
| C06 | C08 | C09 | H10 | 23.7° | 60.0° |
| C06 | N01 | C02 | N02 | 179.0° | 179.9° |
| N01 | C06 | C08 | C09 | 76.3° | 54.5° |
| N01 | C06 | C05 | H1 | 179.9° | 179.8° |
| N01 | C06 | C08 | H5 | 163.5° | 65.5° |
| N01 | C06 | C08 | H6 | 44.0° | 174.5° |
| F13 | C13 | C14 | C12 | 179.1° | 180.0° |
| F13 | C13 | C14 | C15 | 179.8° | 180.0° |
| F13 | C13 | C12 | C11 | 179.2° | 180.0° |
| F13 | C13 | C12 | H7 | 0.8° | 0.1° |
| F13 | C13 | C14 | H11 | 0.2° | 0.0° |
| N01 | C02 | C03 | H8 | 179.6° | 180.0° |
| N01 | C02 | N02 | H22 | 0.0° | 0.1° |
| N01 | C02 | N02 | H23 | 120.0° | 180.0° |
| N02 | C02 | C03 | H8 | 0.5° | 0.3° |
| C02 | N02 | H22 | H23 | 120.0° | 179.9° |
| C08 | C09 | C11 | C12 | 75.4° | 90.3° |
| C08 | C09 | C11 | C16 | 104.8° | 90.0° |
| C08 | C09 | C11 | H9 | 119.7° | 120.0° |
| C08 | C09 | C11 | H10 | 119.7° | 120.0° |
| C09 | C08 | H5 | H6 | 119.2° | 120.0° |
| C08 | C09 | H9 | H10 | 120.9° | 120.0° |
| C23 | C22 | C21 | H13 | 180.0° | 179.9° |
| C22 | C23 | C24 | H14 | 180.0° | 180.0° |
| C23 | C22 | C21 | C15 | 179.4° | 180.0° |
| C23 | C22 | C21 | C26 | 1.1° | 0.3° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C22 | C23 | C24 | H15 | 180.0° | 180.0° |
| C22 | C21 | C15 | C14 | 37.9° | 179.7° |
| C21 | C22 | C23 | C24 | 0.6° | 0.0° |
| C22 | C21 | C15 | C26 | 178.4° | 179.7° |
| C22 | C21 | C15 | C16 | 142.4° | 0.3° |
| C22 | C21 | C26 | C25 | 1.0° | 0.5° |
| C21 | C22 | C23 | H14 | 179.4° | 180.0° |
| C22 | C21 | C26 | H16 | 179.0° | 179.8° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C14 | C15 | C21 | 179.1° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C14 | C13 | C12 | H7 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.7° | 0.0° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.5° | 0.0° |
| C13 | C12 | C11 | C09 | 179.6° | 179.7° |
| C12 | C13 | C14 | H11 | 179.3° | 180.0° |
| C14 | C15 | C21 | C16 | 179.7° | 180.0° |
| C14 | C15 | C16 | C11 | 0.0° | 0.0° |
| C14 | C15 | C21 | C26 | 140.5° | 0.0° |
| C14 | C15 | C16 | H12 | 180.0° | 179.8° |
| C23 | C24 | C25 | H15 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.3° |
| C23 | C24 | C25 | C27 | 179.8° | 179.9° |
| C24 | C23 | C22 | H13 | 179.4° | 179.9° |
| C12 | C11 | C16 | C15 | 0.6° | 0.0° |
| C12 | C11 | C16 | C09 | 179.9° | 179.7° |
| C12 | C11 | C09 | H9 | 164.9° | 149.7° |
| C12 | C11 | C09 | H10 | 44.3° | 29.7° |
| C12 | C11 | C16 | H12 | 179.4° | 179.8° |
| C21 | C15 | C16 | C11 | 179.7° | 180.0° |
| C15 | C21 | C26 | C25 | 179.4° | 179.8° |
| C21 | C15 | C14 | H11 | 0.9° | 0.0° |
| C21 | C15 | C16 | H12 | 0.3° | 0.3° |
| C15 | C21 | C22 | H13 | 0.6° | 0.1° |
| C15 | C21 | C26 | H16 | 0.6° | 0.1° |
| C15 | C16 | C11 | H12 | 180.0° | 179.8° |
| C15 | C16 | C11 | C09 | 179.5° | 179.7° |
| C16 | C15 | C21 | C26 | 39.2° | 180.0° |
| C16 | C15 | C14 | H11 | 179.4° | 180.0° |
| C16 | C11 | C12 | H7 | 179.4° | 180.0° |
| C16 | C11 | C09 | H9 | 14.9° | 30.0° |
| C16 | C11 | C09 | H10 | 135.6° | 150.0° |
| C11 | C09 | C08 | H5 | 24.2° | 60.0° |
| C11 | C09 | C08 | H6 | 143.7° | 59.9° |
| C09 | C11 | C12 | H7 | 0.4° | 0.2° |
| C11 | C09 | H9 | H10 | 120.9° | 120.0° |
| C09 | C11 | C16 | H12 | 0.5° | 0.0° |
| C21 | C26 | C25 | C24 | 0.5° | 0.5° |
| C21 | C26 | C25 | H16 | 180.0° | 179.7° |
| C21 | C26 | C25 | C27 | 179.7° | 179.7° |
| C26 | C21 | C22 | H13 | 178.9° | 179.8° |
| C24 | C25 | C26 | C27 | 179.8° | 179.8° |
| C24 | C25 | C27 | N28 | 174.7° | 90.0° |
| C25 | C24 | C23 | H14 | 180.0° | 180.0° |
| C24 | C25 | C26 | H16 | 179.5° | 179.8° |
| C24 | C25 | C27 | H17 | 54.9° | 150.0° |
| C24 | C25 | C27 | H18 | 65.6° | 30.0° |
| C26 | C25 | C27 | N28 | 5.1° | 89.7° |
| C26 | C25 | C24 | H15 | 180.0° | 179.7° |
| C26 | C25 | C27 | H17 | 124.8° | 30.2° |
| C26 | C25 | C27 | H18 | 114.6° | 150.3° |
| C25 | C27 | N28 | H17 | 119.7° | 120.0° |
| C25 | C27 | N28 | H18 | 119.7° | 120.0° |
| C25 | C27 | N28 | C29 | 167.8° | 180.0° |
| C27 | C25 | C24 | H15 | 0.3° | 0.0° |
| C27 | C25 | C26 | H16 | 0.2° | 0.0° |
| C25 | C27 | H17 | H18 | 120.8° | 120.1° |
| C25 | C27 | N28 | H24 | 72.1° | 56.0° |
| C27 | N28 | C29 | H24 | 120.1° | 124.0° |
| N28 | C27 | H17 | H18 | 120.8° | 119.9° |
| C27 | N28 | C29 | H19 | 180.0° | 60.0° |
| C27 | N28 | C29 | H20 | 60.0° | 60.0° |
| C27 | N28 | C29 | H21 | 60.0° | 180.0° |
| C29 | N28 | C27 | H17 | 48.1° | 60.0° |
| C29 | N28 | C27 | H18 | 72.4° | 60.0° |
| N28 | C29 | H19 | H20 | 120.0° | 120.0° |
| N28 | C29 | H19 | H21 | 120.0° | 120.0° |
| N28 | C29 | H20 | H21 | 120.0° | 120.0° |
| H2 | C07 | H3 | H4 | 120.0° | 120.0° |
| H5 | C08 | C09 | H9 | 95.4° | 180.0° |
| H5 | C08 | C09 | H10 | 143.9° | 60.0° |
| H6 | C08 | C09 | H9 | 24.0° | 60.0° |
| H6 | C08 | C09 | H10 | 96.6° | 179.9° |
| H13 | C22 | C23 | H14 | 0.6° | 0.1° |
| H14 | C23 | C24 | H15 | 0.0° | 0.0° |
| H17 | C27 | N28 | H24 | 168.2° | 176.1° |
| H18 | C27 | N28 | H24 | 47.7° | 64.0° |
| H19 | C29 | H20 | H21 | 120.0° | 120.0° |
| H19 | C29 | N28 | H24 | 59.9° | 176.0° |
| H20 | C29 | N28 | H24 | 179.9° | 64.0° |
| H21 | C29 | N28 | H24 | 60.1° | 56.1° |
