82D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F23 | C22 | sing | 1.35Å | 1.34Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | N27 | sing | 1.47Å | 1.49Å | |
| C16 | C15 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | N14 | sing | 1.47Å | 1.46Å | |
| C24 | N14 | sing | 1.49Å | 1.44Å | |
| C24 | C25 | sing | 1.55Å | 1.51Å | |
| N27 | C25 | sing | 1.47Å | 1.50Å | |
| N27 | C29 | sing | 1.47Å | 1.50Å | |
| C19 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | BR | sing | 1.89Å | 1.87Å | |
| N14 | C13 | sing | 1.48Å | 1.45Å | |
| C25 | C11 | sing | 1.55Å | 1.54Å | |
| C13 | C11 | sing | 1.54Å | 1.52Å | |
| C11 | C10 | sing | 1.51Å | 1.49Å | |
| C10 | C9 | doub | 1.34Å | 1.38Å | Aromatic |
| C10 | C4 | sing | 1.46Å | 1.42Å | Aromatic |
| C9 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| N2 | C3 | sing | 1.38Å | 1.36Å | Aromatic |
| N2 | C1 | sing | 1.47Å | 1.45Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F23 | C22 | C21 | 117.9° | 120.1° |
| F23 | C22 | C16 | 119.9° | 120.0° |
| C22 | C21 | C20 | 120.2° | 120.0° |
| C21 | C22 | C16 | 122.2° | 119.9° |
| C22 | C21 | H10 | 119.9° | 120.0° |
| C21 | C20 | C19 | 119.3° | 120.0° |
| C21 | C20 | H9 | 120.4° | 120.0° |
| C20 | C21 | H10 | 119.9° | 120.0° |
| C22 | C16 | C15 | 121.0° | 120.0° |
| C22 | C16 | C17 | 115.7° | 120.0° |
| C20 | C19 | C17 | 119.1° | 120.1° |
| C19 | C20 | H9 | 120.3° | 120.1° |
| C20 | C19 | H16 | 120.5° | 119.9° |
| C28 | N27 | C25 | 115.0° | 111.0° |
| C28 | N27 | C29 | 110.7° | 111.0° |
| N27 | C28 | H13 | 109.5° | 109.5° |
| N27 | C28 | H14 | 109.4° | 109.5° |
| N27 | C28 | H15 | 109.4° | 109.5° |
| C15 | C16 | C17 | 123.3° | 120.0° |
| C16 | C15 | N14 | 111.6° | 109.5° |
| C16 | C15 | H7 | 108.9° | 109.4° |
| C16 | C15 | H8 | 108.9° | 109.4° |
| C16 | C17 | C19 | 123.5° | 120.0° |
| C16 | C17 | BR | 122.1° | 120.0° |
| C15 | N14 | C24 | 111.9° | 111.0° |
| C15 | N14 | C13 | 112.5° | 111.0° |
| N14 | C15 | H7 | 109.0° | 109.5° |
| N14 | C15 | H8 | 109.0° | 109.5° |
| N14 | C24 | C25 | 101.7° | 103.2° |
| C24 | N14 | C13 | 103.6° | 105.8° |
| N14 | C24 | H11 | 111.4° | 110.6° |
| N14 | C24 | H12 | 111.4° | 110.7° |
| C24 | C25 | N27 | 111.3° | 110.7° |
| C24 | C25 | C11 | 104.5° | 102.9° |
| C25 | C24 | H11 | 111.4° | 110.7° |
| C25 | C24 | H12 | 111.4° | 110.7° |
| C24 | C25 | H19 | 109.8° | 110.7° |
| C25 | N27 | C29 | 108.2° | 111.0° |
| N27 | C25 | C11 | 111.6° | 110.7° |
| N27 | C25 | H19 | 110.0° | 110.8° |
| N27 | C29 | H23 | 109.5° | 109.4° |
| N27 | C29 | H24 | 109.5° | 109.5° |
| N27 | C29 | H25 | 109.5° | 109.5° |
| C19 | C17 | BR | 114.4° | 120.0° |
| C17 | C19 | H16 | 120.5° | 120.0° |
| N14 | C13 | C11 | 105.7° | 107.1° |
| N14 | C13 | H5 | 110.4° | 109.9° |
| N14 | C13 | H6 | 110.4° | 110.1° |
| C25 | C11 | C13 | 102.7° | 105.1° |
| C25 | C11 | C10 | 116.2° | 110.4° |
| C25 | C11 | H18 | 108.3° | 110.4° |
| C11 | C25 | H19 | 109.4° | 110.7° |
| C13 | C11 | C10 | 112.0° | 110.3° |
| C11 | C13 | H5 | 110.4° | 109.9° |
| C11 | C13 | H6 | 110.4° | 109.9° |
| C13 | C11 | H18 | 108.5° | 110.3° |
| C11 | C10 | C9 | 125.1° | 126.5° |
| C11 | C10 | C4 | 129.1° | 126.5° |
| C10 | C11 | H18 | 108.9° | 110.3° |
| C9 | C10 | C4 | 105.8° | 107.0° |
| C10 | C9 | N2 | 108.7° | 109.9° |
| C10 | C9 | H17 | 125.7° | 125.0° |
| C10 | C4 | C5 | 132.6° | 134.0° |
| C10 | C4 | C3 | 108.6° | 106.0° |
| C9 | N2 | C3 | 110.4° | 109.9° |
| C9 | N2 | C1 | 123.9° | 125.0° |
| N2 | C9 | H17 | 125.6° | 125.1° |
| C4 | C5 | C6 | 118.3° | 119.7° |
| C5 | C4 | C3 | 118.9° | 119.9° |
| C4 | C5 | H1 | 120.8° | 120.1° |
| C5 | C6 | C7 | 121.7° | 120.5° |
| C6 | C5 | H1 | 120.9° | 120.1° |
| C5 | C6 | H2 | 119.1° | 119.7° |
| C4 | C3 | N2 | 106.5° | 107.1° |
| C4 | C3 | C8 | 123.4° | 119.3° |
| C3 | N2 | C1 | 125.7° | 125.0° |
| N2 | C3 | C8 | 130.1° | 133.5° |
| N2 | C1 | H20 | 109.5° | 109.4° |
| N2 | C1 | H21 | 109.5° | 109.5° |
| N2 | C1 | H22 | 109.5° | 109.5° |
| C6 | C7 | C8 | 121.1° | 120.7° |
| C7 | C6 | H2 | 119.2° | 119.8° |
| C6 | C7 | H3 | 119.4° | 119.6° |
| C3 | C8 | C7 | 116.6° | 119.8° |
| C3 | C8 | H4 | 121.7° | 120.1° |
| C8 | C7 | H3 | 119.5° | 119.7° |
| C7 | C8 | H4 | 121.7° | 120.1° |
| H5 | C13 | H6 | 109.5° | 109.9° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H11 | C24 | H12 | 109.5° | 110.7° |
| H13 | C28 | H14 | 109.5° | 109.5° |
| H13 | C28 | H15 | 109.4° | 109.4° |
| H14 | C28 | H15 | 109.5° | 109.4° |
| H20 | C1 | H21 | 109.5° | 109.5° |
| H20 | C1 | H22 | 109.4° | 109.4° |
| H21 | C1 | H22 | 109.5° | 109.5° |
| H23 | C29 | H24 | 109.5° | 109.5° |
| H23 | C29 | H25 | 109.4° | 109.5° |
| H24 | C29 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F23 | C22 | C21 | C16 | 178.4° | 179.7° |
| F23 | C22 | C21 | C20 | 179.3° | 180.0° |
| F23 | C22 | C16 | C15 | 1.1° | 0.3° |
| F23 | C22 | C16 | C17 | 178.3° | 179.8° |
| F23 | C22 | C21 | H10 | 0.7° | 0.2° |
| C22 | C21 | C20 | H10 | 180.0° | 179.8° |
| C22 | C21 | C20 | C19 | 0.8° | 0.2° |
| C21 | C22 | C16 | C15 | 179.5° | 179.9° |
| C21 | C22 | C16 | C17 | 0.0° | 0.0° |
| C22 | C21 | C20 | H9 | 179.2° | 179.8° |
| C20 | C21 | C22 | C16 | 0.9° | 0.2° |
| C21 | C20 | C19 | H9 | 180.0° | 180.0° |
| C21 | C20 | C19 | C17 | 0.2° | 0.0° |
| C21 | C20 | C19 | H16 | 179.8° | 180.0° |
| C22 | C16 | C15 | C17 | 179.5° | 179.9° |
| C22 | C16 | C15 | N14 | 98.8° | 90.0° |
| C22 | C16 | C17 | C19 | 1.1° | 0.2° |
| C22 | C16 | C17 | BR | 179.4° | 180.0° |
| C22 | C16 | C15 | H7 | 140.9° | 150.0° |
| C22 | C16 | C15 | H8 | 21.6° | 30.1° |
| C16 | C22 | C21 | H10 | 179.1° | 180.0° |
| C20 | C19 | C17 | C16 | 1.2° | 0.2° |
| C20 | C19 | C17 | H16 | 180.0° | 180.0° |
| C20 | C19 | C17 | BR | 179.3° | 180.0° |
| C19 | C20 | C21 | H10 | 179.2° | 180.0° |
| C28 | N27 | C25 | C24 | 50.4° | 178.8° |
| C28 | N27 | C25 | C29 | 124.3° | 124.0° |
| C28 | N27 | C25 | C11 | 166.8° | 65.3° |
| N27 | C28 | H13 | H14 | 120.0° | 120.1° |
| N27 | C28 | H13 | H15 | 120.0° | 120.0° |
| N27 | C28 | H14 | H15 | 120.0° | 120.0° |
| C28 | N27 | C25 | H19 | 71.5° | 58.0° |
| C28 | N27 | C29 | H23 | 180.0° | 54.2° |
| C28 | N27 | C29 | H24 | 60.0° | 174.2° |
| C28 | N27 | C29 | H25 | 60.0° | 65.8° |
| C16 | C15 | N14 | H7 | 120.3° | 120.0° |
| C16 | C15 | N14 | H8 | 120.3° | 120.0° |
| C16 | C15 | N14 | C24 | 81.7° | 69.9° |
| C15 | C16 | C17 | C19 | 179.4° | 179.7° |
| C15 | C16 | C17 | BR | 0.1° | 0.1° |
| C16 | C15 | N14 | C13 | 162.1° | 172.7° |
| C16 | C15 | H7 | H8 | 119.0° | 119.9° |
| C17 | C16 | C15 | N14 | 80.7° | 89.9° |
| C16 | C17 | C19 | BR | 179.6° | 179.8° |
| C17 | C16 | C15 | H7 | 39.6° | 30.1° |
| C17 | C16 | C15 | H8 | 159.0° | 150.0° |
| C16 | C17 | C19 | H16 | 178.8° | 179.8° |
| C15 | N14 | C24 | C13 | 121.5° | 120.5° |
| C15 | N14 | C24 | C25 | 168.7° | 159.7° |
| C15 | N14 | C13 | C11 | 160.9° | 145.9° |
| C15 | N14 | C13 | H5 | 79.6° | 26.5° |
| C15 | N14 | C13 | H6 | 41.5° | 94.7° |
| N14 | C15 | H7 | H8 | 119.1° | 120.1° |
| C15 | N14 | C24 | H11 | 50.0° | 81.9° |
| C15 | N14 | C24 | H12 | 72.6° | 41.3° |
| N14 | C24 | C25 | H11 | 118.7° | 118.4° |
| N14 | C24 | C25 | H12 | 118.7° | 118.5° |
| N14 | C24 | C25 | N27 | 157.1° | 155.8° |
| N14 | C24 | C25 | C11 | 36.5° | 37.4° |
| C24 | N14 | C13 | C11 | 39.8° | 25.4° |
| C24 | N14 | C13 | H5 | 159.3° | 94.0° |
| C24 | N14 | C13 | H6 | 79.5° | 144.8° |
| C24 | N14 | C15 | H7 | 158.0° | 170.1° |
| C24 | N14 | C15 | H8 | 38.6° | 50.1° |
| N14 | C24 | H11 | H12 | 123.6° | 123.1° |
| N14 | C24 | C25 | H19 | 80.8° | 80.9° |
| C24 | C25 | N27 | C11 | 116.4° | 113.5° |
| C24 | C25 | N27 | H19 | 122.0° | 123.2° |
| C24 | C25 | N27 | C29 | 174.7° | 57.2° |
| C25 | C24 | N14 | C13 | 47.2° | 39.2° |
| C24 | C25 | C11 | H19 | 117.6° | 118.3° |
| C24 | C25 | C11 | C13 | 12.6° | 21.9° |
| C24 | C25 | C11 | C10 | 135.1° | 140.8° |
| C25 | C24 | H11 | H12 | 123.7° | 123.1° |
| C24 | C25 | C11 | H18 | 102.1° | 97.0° |
| N27 | C25 | C11 | H19 | 121.9° | 123.3° |
| N27 | C25 | C11 | C13 | 133.0° | 140.3° |
| N27 | C25 | C11 | C10 | 104.5° | 100.7° |
| N27 | C25 | C24 | H11 | 38.4° | 85.8° |
| N27 | C25 | C24 | H12 | 84.2° | 37.3° |
| C25 | N27 | C28 | H13 | 180.0° | 60.0° |
| C25 | N27 | C28 | H14 | 60.0° | 180.0° |
| C25 | N27 | C28 | H15 | 60.0° | 60.0° |
| N27 | C25 | C11 | H18 | 18.3° | 21.4° |
| C25 | N27 | C29 | H23 | 53.1° | 178.1° |
| C25 | N27 | C29 | H24 | 173.1° | 61.9° |
| C25 | N27 | C29 | H25 | 66.9° | 58.2° |
| C29 | N27 | C25 | C11 | 68.9° | 170.8° |
| C29 | N27 | C28 | H13 | 56.9° | 176.1° |
| C29 | N27 | C28 | H14 | 177.0° | 56.0° |
| C29 | N27 | C28 | H15 | 63.0° | 63.9° |
| C29 | N27 | C25 | H19 | 52.8° | 66.0° |
| N27 | C29 | H23 | H24 | 120.0° | 120.0° |
| N27 | C29 | H23 | H25 | 120.0° | 120.0° |
| N27 | C29 | H24 | H25 | 120.0° | 120.0° |
| C17 | C19 | C20 | H9 | 179.8° | 180.0° |
| BR | C17 | C19 | H16 | 0.8° | 0.0° |
| N14 | C13 | C11 | C25 | 15.8° | 1.3° |
| N14 | C13 | C11 | H5 | 119.4° | 119.4° |
| N14 | C13 | C11 | H6 | 119.4° | 119.5° |
| N14 | C13 | C11 | C10 | 109.6° | 117.7° |
| N14 | C13 | H5 | H6 | 121.7° | 121.3° |
| C13 | N14 | C15 | H7 | 41.8° | 52.8° |
| C13 | N14 | C15 | H8 | 77.6° | 67.3° |
| C13 | N14 | C24 | H11 | 71.5° | 157.7° |
| C13 | N14 | C24 | H12 | 165.9° | 79.2° |
| N14 | C13 | C11 | H18 | 130.2° | 120.2° |
| C25 | C11 | C13 | C10 | 125.3° | 119.0° |
| C25 | C11 | C13 | H18 | 114.5° | 119.0° |
| C25 | C11 | C10 | H18 | 122.5° | 122.2° |
| C25 | C11 | C10 | C9 | 126.5° | 57.1° |
| C25 | C11 | C10 | C4 | 54.1° | 122.7° |
| C25 | C11 | C13 | H5 | 135.2° | 118.1° |
| C25 | C11 | C13 | H6 | 103.6° | 120.8° |
| C11 | C25 | C24 | H11 | 82.2° | 155.8° |
| C11 | C25 | C24 | H12 | 155.2° | 81.1° |
| C13 | C11 | C10 | H18 | 120.0° | 122.1° |
| C13 | C11 | C10 | C9 | 116.0° | 58.6° |
| C13 | C11 | C10 | C4 | 63.4° | 121.5° |
| C11 | C13 | H5 | H6 | 121.7° | 121.1° |
| C13 | C11 | C25 | H19 | 105.0° | 96.4° |
| C11 | C10 | C9 | C4 | 179.6° | 179.9° |
| C11 | C10 | C9 | N2 | 179.8° | 179.9° |
| C11 | C10 | C4 | C5 | 0.2° | 0.1° |
| C11 | C10 | C4 | C3 | 179.9° | 180.0° |
| C10 | C11 | C13 | H5 | 9.9° | 123.0° |
| C10 | C11 | C13 | H6 | 131.1° | 1.9° |
| C11 | C10 | C9 | H17 | 0.2° | 0.1° |
| C10 | C11 | C25 | H19 | 17.5° | 22.5° |
| C10 | C9 | N2 | H17 | 180.0° | 180.0° |
| C9 | C10 | C4 | C5 | 179.7° | 179.8° |
| C9 | C10 | C4 | C3 | 0.5° | 0.1° |
| C10 | C9 | N2 | C3 | 0.1° | 0.0° |
| C10 | C9 | N2 | C1 | 179.8° | 180.0° |
| C9 | C10 | C11 | H18 | 4.0° | 179.3° |
| C4 | C10 | C9 | N2 | 0.3° | 0.1° |
| C10 | C4 | C5 | C3 | 179.7° | 179.8° |
| C10 | C4 | C5 | C6 | 179.5° | 179.7° |
| C10 | C4 | C3 | N2 | 0.6° | 0.1° |
| C10 | C4 | C3 | C8 | 179.9° | 179.8° |
| C10 | C4 | C5 | H1 | 0.5° | 0.2° |
| C4 | C10 | C9 | H17 | 179.8° | 179.9° |
| C4 | C10 | C11 | H18 | 176.6° | 0.5° |
| C9 | N2 | C3 | C4 | 0.5° | 0.0° |
| C9 | N2 | C3 | C1 | 179.7° | 180.0° |
| C9 | N2 | C3 | C8 | 179.7° | 179.7° |
| C9 | N2 | C1 | H20 | 180.0° | 90.0° |
| C9 | N2 | C1 | H21 | 60.0° | 150.0° |
| C9 | N2 | C1 | H22 | 60.0° | 29.9° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C5 | C4 | C3 | N2 | 179.6° | 179.8° |
| C4 | C5 | C6 | C7 | 0.4° | 0.1° |
| C5 | C4 | C3 | C8 | 0.3° | 0.1° |
| C4 | C5 | C6 | H2 | 179.5° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.1° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | H3 | 179.9° | 180.0° |
| C4 | C3 | N2 | C8 | 179.2° | 179.7° |
| C4 | C3 | N2 | C1 | 179.8° | 179.9° |
| C4 | C3 | C8 | C7 | 0.7° | 0.0° |
| C3 | C4 | C5 | H1 | 179.8° | 180.0° |
| C4 | C3 | C8 | H4 | 179.3° | 180.0° |
| N2 | C3 | C8 | C7 | 179.8° | 179.7° |
| N2 | C3 | C8 | H4 | 0.2° | 0.4° |
| C3 | N2 | C9 | H17 | 179.9° | 180.0° |
| C3 | N2 | C1 | H20 | 0.3° | 90.0° |
| C3 | N2 | C1 | H21 | 120.3° | 30.0° |
| C3 | N2 | C1 | H22 | 119.7° | 150.1° |
| C1 | N2 | C3 | C8 | 0.6° | 0.3° |
| C1 | N2 | C9 | H17 | 0.1° | 0.0° |
| N2 | C1 | H20 | H21 | 120.0° | 120.0° |
| N2 | C1 | H20 | H22 | 120.0° | 119.9° |
| N2 | C1 | H21 | H22 | 120.0° | 120.0° |
| C6 | C7 | C8 | C3 | 0.4° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | H1 | 179.6° | 180.0° |
| C6 | C7 | C8 | H4 | 179.6° | 180.0° |
| C3 | C8 | C7 | H4 | 180.0° | 180.0° |
| C3 | C8 | C7 | H3 | 179.6° | 180.0° |
| C8 | C7 | C6 | H2 | 179.9° | 180.0° |
| H1 | C5 | C6 | H2 | 0.5° | 0.0° |
| H2 | C6 | C7 | H3 | 0.1° | 0.0° |
| H3 | C7 | C8 | H4 | 0.4° | 0.0° |
| H5 | C13 | C11 | H18 | 110.3° | 0.9° |
| H6 | C13 | C11 | H18 | 10.9° | 120.2° |
| H9 | C20 | C21 | H10 | 0.8° | 0.0° |
| H9 | C20 | C19 | H16 | 0.3° | 0.0° |
| H11 | C24 | C25 | H19 | 160.5° | 37.5° |
| H12 | C24 | C25 | H19 | 37.9° | 160.6° |
| H13 | C28 | H14 | H15 | 120.0° | 119.9° |
| H18 | C11 | C25 | H19 | 140.3° | 144.7° |
| H20 | C1 | H21 | H22 | 120.0° | 120.0° |
| H23 | C29 | H24 | H25 | 120.0° | 120.0° |
