77W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O30 | C28 | doub | 1.22Å | 1.33Å | |
| O29 | C28 | sing | 1.35Å | 1.22Å | |
| C28 | C26 | sing | 1.46Å | 1.48Å | |
| C26 | C25 | doub | 1.35Å | 1.34Å | |
| C25 | C22 | sing | 1.47Å | 1.52Å | |
| C22 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| F27 | C17 | sing | 1.35Å | 1.33Å | |
| C13 | C10 | sing | 1.51Å | 1.57Å | |
| C15 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | N9 | sing | 1.40Å | 1.37Å | |
| C14 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | N9 | sing | 1.47Å | 1.51Å | |
| C10 | C5 | sing | 1.51Å | 1.57Å | |
| C10 | C12 | sing | 1.53Å | 1.57Å | |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| N9 | C8 | sing | 1.47Å | 1.46Å | |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.53Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O11 | sing | 1.36Å | 1.40Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| O11 | H21 | sing | 0.97Å | 0.95Å | |
| O29 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O30 | C28 | O29 | 121.1° | 120.0° |
| O30 | C28 | C26 | 117.8° | 120.0° |
| O29 | C28 | C26 | 121.0° | 120.0° |
| C28 | O29 | H22 | 109.5° | 114.0° |
| C28 | C26 | C25 | 126.0° | 120.0° |
| C28 | C26 | H15 | 117.0° | 120.0° |
| C26 | C25 | C22 | 123.6° | 120.0° |
| C26 | C25 | H14 | 118.2° | 120.0° |
| C25 | C26 | H15 | 117.0° | 120.0° |
| C25 | C22 | C23 | 124.3° | 120.2° |
| C25 | C22 | C21 | 116.6° | 120.2° |
| C22 | C25 | H14 | 118.2° | 120.0° |
| C23 | C22 | C21 | 118.9° | 119.7° |
| C22 | C23 | C24 | 120.5° | 119.8° |
| C22 | C23 | H12 | 119.8° | 120.1° |
| C22 | C21 | C20 | 120.1° | 119.8° |
| C22 | C21 | H11 | 120.0° | 120.1° |
| C23 | C24 | C13 | 121.2° | 120.2° |
| C24 | C23 | H12 | 119.7° | 120.1° |
| C23 | C24 | H13 | 119.4° | 119.9° |
| C21 | C20 | C13 | 121.9° | 120.2° |
| C21 | C20 | H10 | 119.1° | 119.9° |
| C20 | C21 | H11 | 119.9° | 120.1° |
| C24 | C13 | C20 | 117.3° | 120.3° |
| C24 | C13 | C10 | 123.2° | 119.8° |
| C13 | C24 | H13 | 119.4° | 119.9° |
| C20 | C13 | C10 | 119.5° | 119.9° |
| C13 | C20 | H10 | 119.0° | 119.9° |
| C15 | C16 | C17 | 119.8° | 120.0° |
| C16 | C15 | C14 | 120.7° | 119.9° |
| C16 | C15 | H6 | 119.6° | 120.0° |
| C15 | C16 | H7 | 120.1° | 120.0° |
| C16 | C17 | F27 | 119.0° | 119.9° |
| C16 | C17 | C18 | 120.4° | 120.1° |
| C17 | C16 | H7 | 120.1° | 120.0° |
| F27 | C17 | C18 | 120.6° | 119.9° |
| C13 | C10 | N9 | 111.6° | 109.3° |
| C13 | C10 | C5 | 105.7° | 109.3° |
| C13 | C10 | C12 | 113.1° | 109.3° |
| C15 | C14 | N9 | 121.6° | 120.1° |
| C15 | C14 | C19 | 119.1° | 119.9° |
| C14 | C15 | H6 | 119.6° | 120.0° |
| C17 | C18 | C19 | 119.6° | 120.0° |
| C17 | C18 | H8 | 120.2° | 120.0° |
| N9 | C14 | C19 | 119.2° | 120.0° |
| C14 | N9 | C10 | 120.2° | 111.0° |
| C14 | N9 | C8 | 116.8° | 111.0° |
| C14 | C19 | C18 | 120.3° | 119.9° |
| C14 | C19 | H9 | 119.9° | 120.1° |
| N9 | C10 | C5 | 114.0° | 110.5° |
| N9 | C10 | C12 | 105.8° | 109.2° |
| C10 | N9 | C8 | 122.5° | 110.2° |
| C5 | C10 | C12 | 106.7° | 109.2° |
| C10 | C5 | C6 | 121.4° | 118.4° |
| C10 | C5 | C4 | 120.4° | 121.8° |
| C10 | C12 | H3 | 109.5° | 109.5° |
| C10 | C12 | H4 | 109.5° | 109.5° |
| C10 | C12 | H5 | 109.5° | 109.4° |
| C19 | C18 | H8 | 120.2° | 120.0° |
| C18 | C19 | H9 | 119.8° | 120.0° |
| C5 | C6 | C1 | 121.5° | 120.5° |
| C6 | C5 | C4 | 118.2° | 119.8° |
| C5 | C6 | H16 | 119.3° | 119.7° |
| C6 | C1 | C2 | 119.0° | 119.8° |
| C6 | C1 | H1 | 120.5° | 120.1° |
| C1 | C6 | H16 | 119.2° | 119.8° |
| N9 | C8 | C7 | 112.5° | 108.5° |
| N9 | C8 | H19 | 108.7° | 109.6° |
| N9 | C8 | H20 | 108.7° | 109.8° |
| C5 | C4 | C7 | 122.2° | 121.6° |
| C5 | C4 | C3 | 120.1° | 119.9° |
| C1 | C2 | C3 | 119.8° | 119.7° |
| C1 | C2 | O11 | 122.8° | 120.2° |
| C2 | C1 | H1 | 120.5° | 120.0° |
| C7 | C4 | C3 | 117.6° | 118.4° |
| C4 | C7 | C8 | 113.5° | 110.0° |
| C4 | C7 | H17 | 108.5° | 109.4° |
| C4 | C7 | H18 | 108.5° | 109.4° |
| C4 | C3 | C2 | 121.4° | 120.3° |
| C4 | C3 | H2 | 119.3° | 119.8° |
| C8 | C7 | H17 | 108.4° | 109.4° |
| C8 | C7 | H18 | 108.5° | 109.3° |
| C7 | C8 | H19 | 108.7° | 109.6° |
| C7 | C8 | H20 | 108.7° | 109.6° |
| C3 | C2 | O11 | 117.5° | 120.1° |
| C2 | C3 | H2 | 119.3° | 119.9° |
| C2 | O11 | H21 | 109.5° | 114.0° |
| H3 | C12 | H4 | 109.4° | 109.5° |
| H3 | C12 | H5 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H17 | C7 | H18 | 109.4° | 109.4° |
| H19 | C8 | H20 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O30 | C28 | O29 | C26 | 177.3° | 179.9° |
| O30 | C28 | C26 | C25 | 179.4° | 0.0° |
| O30 | C28 | C26 | H15 | 0.6° | 179.9° |
| O30 | C28 | O29 | H22 | 0.0° | 0.0° |
| O29 | C28 | C26 | C25 | 2.1° | 180.0° |
| O29 | C28 | C26 | H15 | 177.9° | 0.0° |
| C28 | C26 | C25 | H15 | 180.0° | 180.0° |
| C28 | C26 | C25 | C22 | 177.9° | 180.0° |
| C28 | C26 | C25 | H14 | 2.1° | 0.0° |
| C26 | C28 | O29 | H22 | 177.3° | 180.0° |
| C26 | C25 | C22 | H14 | 180.0° | 179.9° |
| C26 | C25 | C22 | C23 | 12.0° | 180.0° |
| C26 | C25 | C22 | C21 | 163.6° | 0.2° |
| C25 | C22 | C23 | C21 | 175.6° | 179.7° |
| C25 | C22 | C23 | C24 | 178.1° | 180.0° |
| C25 | C22 | C21 | C20 | 179.7° | 179.8° |
| C25 | C22 | C21 | H11 | 0.3° | 0.2° |
| C25 | C22 | C23 | H12 | 1.9° | 0.2° |
| C22 | C25 | C26 | H15 | 2.1° | 0.1° |
| C22 | C23 | C24 | H12 | 180.0° | 179.8° |
| C23 | C22 | C21 | C20 | 3.8° | 0.0° |
| C22 | C23 | C24 | C13 | 1.0° | 0.5° |
| C23 | C22 | C21 | H11 | 176.2° | 180.0° |
| C22 | C23 | C24 | H13 | 179.0° | 180.0° |
| C23 | C22 | C25 | H14 | 168.0° | 0.0° |
| C21 | C22 | C23 | C24 | 2.5° | 0.3° |
| C22 | C21 | C20 | H11 | 180.0° | 180.0° |
| C22 | C21 | C20 | C13 | 3.6° | 0.0° |
| C22 | C21 | C20 | H10 | 176.5° | 180.0° |
| C21 | C22 | C23 | H12 | 177.4° | 180.0° |
| C21 | C22 | C25 | H14 | 16.4° | 179.7° |
| C23 | C24 | C13 | H13 | 180.0° | 179.5° |
| C23 | C24 | C13 | C20 | 0.6° | 0.5° |
| C23 | C24 | C13 | C10 | 179.6° | 179.7° |
| C21 | C20 | C13 | C24 | 1.9° | 0.2° |
| C21 | C20 | C13 | H10 | 180.0° | 180.0° |
| C21 | C20 | C13 | C10 | 179.1° | 180.0° |
| C24 | C13 | C20 | C10 | 179.0° | 179.8° |
| C24 | C13 | C10 | N9 | 113.6° | 142.7° |
| C24 | C13 | C10 | C5 | 122.0° | 96.3° |
| C24 | C13 | C10 | C12 | 5.6° | 23.2° |
| C24 | C13 | C20 | H10 | 178.1° | 179.8° |
| C13 | C24 | C23 | H12 | 179.0° | 179.7° |
| C20 | C13 | C10 | N9 | 67.4° | 37.1° |
| C20 | C13 | C10 | C5 | 57.0° | 83.9° |
| C20 | C13 | C10 | C12 | 173.4° | 156.5° |
| C13 | C20 | C21 | H11 | 176.4° | 180.0° |
| C20 | C13 | C24 | H13 | 179.4° | 180.0° |
| C15 | C16 | C17 | H7 | 180.0° | 179.9° |
| C15 | C16 | C17 | F27 | 178.6° | 179.9° |
| C16 | C15 | C14 | H6 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C16 | C15 | C14 | N9 | 174.6° | 179.9° |
| C16 | C15 | C14 | C19 | 0.6° | 0.2° |
| C16 | C17 | F27 | C18 | 178.8° | 180.0° |
| C17 | C16 | C15 | C14 | 0.8° | 0.1° |
| C16 | C17 | C18 | C19 | 1.3° | 0.3° |
| C17 | C16 | C15 | H6 | 179.2° | 180.0° |
| C16 | C17 | C18 | H8 | 178.7° | 180.0° |
| F27 | C17 | C18 | C19 | 177.5° | 179.7° |
| F27 | C17 | C16 | H7 | 1.4° | 0.1° |
| F27 | C17 | C18 | H8 | 2.5° | 0.0° |
| C13 | C10 | N9 | C14 | 54.9° | 63.7° |
| C13 | C10 | N9 | C5 | 119.7° | 120.3° |
| C13 | C10 | N9 | C12 | 123.4° | 119.5° |
| C13 | C10 | C5 | C12 | 120.6° | 119.6° |
| C13 | C10 | C5 | C6 | 60.1° | 42.7° |
| C13 | C10 | N9 | C8 | 133.8° | 172.8° |
| C13 | C10 | C5 | C4 | 116.3° | 137.8° |
| C13 | C10 | C12 | H3 | 180.0° | 53.4° |
| C13 | C10 | C12 | H4 | 60.0° | 173.5° |
| C13 | C10 | C12 | H5 | 60.0° | 66.5° |
| C10 | C13 | C20 | H10 | 0.9° | 0.0° |
| C10 | C13 | C24 | H13 | 0.4° | 0.2° |
| C15 | C14 | N9 | C19 | 175.2° | 179.7° |
| C15 | C14 | N9 | C10 | 70.0° | 104.4° |
| C15 | C14 | C19 | C18 | 0.6° | 0.5° |
| C15 | C14 | N9 | C8 | 118.2° | 132.6° |
| C14 | C15 | C16 | H7 | 179.2° | 180.0° |
| C15 | C14 | C19 | H9 | 179.4° | 179.8° |
| C17 | C18 | C19 | C14 | 1.5° | 0.6° |
| C17 | C18 | C19 | H8 | 180.0° | 179.7° |
| C18 | C17 | C16 | H7 | 179.8° | 179.9° |
| C17 | C18 | C19 | H9 | 178.5° | 179.8° |
| C14 | N9 | C10 | C8 | 171.3° | 123.4° |
| C14 | N9 | C10 | C5 | 174.5° | 176.0° |
| C14 | N9 | C10 | C12 | 68.5° | 55.8° |
| N9 | C14 | C19 | C18 | 175.9° | 179.7° |
| C14 | N9 | C8 | C7 | 148.9° | 165.3° |
| N9 | C14 | C15 | H6 | 5.4° | 0.0° |
| N9 | C14 | C19 | H9 | 4.1° | 0.1° |
| C14 | N9 | C8 | H19 | 90.7° | 45.6° |
| C14 | N9 | C8 | H20 | 28.4° | 74.9° |
| C19 | C14 | N9 | C10 | 105.2° | 75.9° |
| C14 | C19 | C18 | H9 | 180.0° | 179.7° |
| C19 | C14 | N9 | C8 | 66.6° | 47.1° |
| C19 | C14 | C15 | H6 | 179.4° | 179.7° |
| C14 | C19 | C18 | H8 | 178.5° | 179.7° |
| N9 | C10 | C5 | C12 | 116.4° | 120.2° |
| N9 | C10 | C5 | C6 | 177.0° | 162.9° |
| N9 | C10 | C5 | C4 | 6.6° | 17.6° |
| C10 | N9 | C8 | C7 | 39.6° | 71.3° |
| N9 | C10 | C12 | H3 | 57.6° | 66.0° |
| N9 | C10 | C12 | H4 | 177.5° | 54.0° |
| N9 | C10 | C12 | H5 | 62.5° | 174.0° |
| C10 | N9 | C8 | H19 | 80.9° | 169.0° |
| C10 | N9 | C8 | H20 | 160.0° | 48.5° |
| C10 | C5 | C6 | C4 | 176.5° | 179.5° |
| C10 | C5 | C6 | C1 | 178.6° | 179.9° |
| C5 | C10 | N9 | C8 | 14.2° | 52.6° |
| C10 | C5 | C4 | C7 | 0.7° | 0.5° |
| C10 | C5 | C4 | C3 | 179.5° | 179.5° |
| C5 | C10 | C12 | H3 | 64.2° | 173.0° |
| C5 | C10 | C12 | H4 | 55.8° | 67.0° |
| C5 | C10 | C12 | H5 | 175.8° | 53.0° |
| C10 | C5 | C6 | H16 | 1.4° | 0.7° |
| C12 | C10 | C5 | C6 | 60.6° | 76.9° |
| C12 | C10 | N9 | C8 | 102.8° | 67.6° |
| C12 | C10 | C5 | C4 | 123.0° | 102.6° |
| C10 | C12 | H3 | H4 | 120.0° | 120.0° |
| C10 | C12 | H3 | H5 | 120.0° | 119.9° |
| C10 | C12 | H4 | H5 | 120.0° | 120.0° |
| C5 | C6 | C1 | H16 | 180.0° | 179.4° |
| C5 | C6 | C1 | C2 | 0.7° | 0.5° |
| C6 | C5 | C4 | C7 | 175.8° | 180.0° |
| C6 | C5 | C4 | C3 | 3.0° | 0.0° |
| C5 | C6 | C1 | H1 | 179.3° | 179.7° |
| C1 | C6 | C5 | C4 | 2.1° | 0.4° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | O11 | 179.6° | 179.6° |
| N9 | C8 | C7 | C4 | 43.9° | 50.4° |
| N9 | C8 | C7 | H19 | 120.5° | 119.6° |
| N9 | C8 | C7 | H20 | 120.5° | 119.9° |
| N9 | C8 | C7 | H17 | 76.7° | 69.7° |
| N9 | C8 | C7 | H18 | 164.5° | 170.6° |
| N9 | C8 | H19 | H20 | 118.7° | 120.6° |
| C5 | C4 | C7 | C3 | 178.8° | 180.0° |
| C5 | C4 | C7 | C8 | 26.4° | 17.0° |
| C5 | C4 | C3 | C2 | 2.4° | 0.2° |
| C5 | C4 | C3 | H2 | 177.6° | 179.9° |
| C4 | C5 | C6 | H16 | 177.9° | 179.8° |
| C5 | C4 | C7 | H17 | 94.2° | 103.2° |
| C5 | C4 | C7 | H18 | 147.0° | 137.0° |
| C1 | C2 | C3 | C4 | 1.0° | 0.0° |
| C1 | C2 | C3 | O11 | 179.7° | 180.0° |
| C1 | C2 | C3 | H2 | 179.0° | 180.0° |
| C2 | C1 | C6 | H16 | 179.3° | 179.9° |
| C1 | C2 | O11 | H21 | 180.0° | 90.0° |
| C4 | C7 | C8 | H17 | 120.6° | 120.2° |
| C4 | C7 | C8 | H18 | 120.6° | 120.2° |
| C7 | C4 | C3 | C2 | 176.4° | 179.8° |
| C7 | C4 | C3 | H2 | 3.6° | 0.1° |
| C4 | C7 | H17 | H18 | 118.2° | 119.9° |
| C4 | C7 | C8 | H19 | 76.6° | 170.1° |
| C4 | C7 | C8 | H20 | 164.4° | 69.5° |
| C3 | C4 | C7 | C8 | 154.8° | 163.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | O11 | 178.7° | 180.0° |
| C3 | C4 | C7 | H17 | 84.6° | 76.9° |
| C3 | C4 | C7 | H18 | 34.2° | 43.0° |
| C8 | C7 | H17 | H18 | 118.1° | 119.7° |
| C7 | C8 | H19 | H20 | 118.5° | 120.4° |
| C3 | C2 | C1 | H1 | 179.9° | 179.9° |
| C3 | C2 | O11 | H21 | 0.3° | 90.0° |
| O11 | C2 | C1 | H1 | 0.4° | 0.1° |
| O11 | C2 | C3 | H2 | 1.2° | 0.0° |
| H1 | C1 | C6 | H16 | 0.7° | 0.3° |
| H3 | C12 | H4 | H5 | 120.0° | 120.0° |
| H6 | C15 | C16 | H7 | 0.8° | 0.1° |
| H8 | C18 | C19 | H9 | 1.5° | 0.1° |
| H10 | C20 | C21 | H11 | 3.5° | 0.0° |
| H12 | C23 | C24 | H13 | 1.0° | 0.2° |
| H14 | C25 | C26 | H15 | 177.9° | 180.0° |
| H17 | C7 | C8 | H19 | 162.8° | 49.9° |
| H17 | C7 | C8 | H20 | 43.8° | 170.4° |
| H18 | C7 | C8 | H19 | 44.0° | 69.8° |
| H18 | C7 | C8 | H20 | 75.0° | 50.7° |
