8NL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| F1 | C22 | sing | 1.40Å | 1.32Å | |
| CL | C21 | sing | 1.74Å | 1.77Å | |
| C20 | C21 | doub | 1.31Å | 1.33Å | |
| C20 | C16 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| F | C22 | sing | 1.40Å | 1.32Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| O1 | C14 | doub | 1.21Å | 1.23Å | |
| C22 | F2 | sing | 1.40Å | 1.32Å | |
| C17 | C19 | sing | 1.53Å | 1.54Å | |
| C17 | C15 | sing | 1.53Å | 1.56Å | |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| C14 | O | sing | 1.34Å | 1.49Å | |
| O | C13 | sing | 1.45Å | 1.45Å | |
| C13 | C2 | sing | 1.51Å | 1.54Å | |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C2 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.52Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å | |
| C4 | H21 | sing | 1.08Å | 1.08Å | |
| C5 | H22 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 90.7° | 117.5° |
| C18 | C17 | C19 | 114.5° | 115.6° |
| C18 | C17 | C15 | 128.4° | 117.5° |
| C17 | C18 | H13 | 109.5° | 109.5° |
| C17 | C18 | H14 | 109.5° | 109.5° |
| C17 | C18 | H15 | 109.5° | 109.5° |
| F1 | C22 | C21 | 113.2° | 109.5° |
| F1 | C22 | F | 108.1° | 109.5° |
| F1 | C22 | F2 | 110.1° | 109.5° |
| CL | C21 | C20 | 119.8° | 120.0° |
| CL | C21 | C22 | 117.5° | 120.0° |
| C21 | C20 | C16 | 121.5° | 120.0° |
| C20 | C21 | C22 | 122.6° | 120.0° |
| C21 | C20 | H11 | 119.3° | 120.0° |
| C20 | C16 | C17 | 106.0° | 117.5° |
| C20 | C16 | C15 | 124.7° | 117.5° |
| C16 | C20 | H11 | 119.3° | 120.0° |
| C20 | C16 | H12 | 116.7° | 115.5° |
| C21 | C22 | F | 107.3° | 109.4° |
| C21 | C22 | F2 | 108.1° | 109.5° |
| F | C22 | F2 | 110.0° | 109.5° |
| C17 | C16 | C15 | 61.3° | 60.0° |
| C16 | C17 | C19 | 113.6° | 117.5° |
| C16 | C17 | C15 | 59.4° | 60.0° |
| C17 | C16 | H12 | 116.5° | 117.5° |
| C16 | C15 | C17 | 59.3° | 60.0° |
| C16 | C15 | C14 | 109.8° | 117.5° |
| C16 | C15 | H19 | 118.0° | 117.5° |
| C15 | C16 | H12 | 116.4° | 117.5° |
| O1 | C14 | C15 | 120.2° | 120.0° |
| O1 | C14 | O | 121.7° | 120.0° |
| C19 | C17 | C15 | 115.8° | 117.5° |
| C17 | C19 | H16 | 109.5° | 109.5° |
| C17 | C19 | H17 | 109.5° | 109.4° |
| C17 | C19 | H18 | 109.5° | 109.5° |
| C17 | C15 | C14 | 120.2° | 117.5° |
| C17 | C15 | H19 | 117.4° | 117.5° |
| C15 | C14 | O | 117.9° | 120.0° |
| C14 | C15 | H19 | 117.9° | 115.5° |
| C14 | O | C13 | 126.2° | 117.0° |
| O | C13 | C2 | 118.6° | 109.4° |
| O | C13 | H9 | 107.1° | 109.4° |
| O | C13 | H10 | 107.2° | 109.5° |
| C13 | C2 | C1 | 126.9° | 119.9° |
| C13 | C2 | C3 | 115.7° | 120.0° |
| C2 | C13 | H9 | 107.1° | 109.5° |
| C2 | C13 | H10 | 107.1° | 109.5° |
| C | C1 | C2 | 117.9° | 120.1° |
| C | C1 | C6 | 120.8° | 120.1° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C2 | C3 | 117.3° | 120.1° |
| C2 | C1 | C6 | 121.3° | 119.8° |
| C2 | C3 | C4 | 122.1° | 120.3° |
| C2 | C3 | H20 | 119.0° | 119.8° |
| C1 | C6 | C7 | 126.6° | 120.1° |
| C1 | C6 | C5 | 118.7° | 119.8° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C4 | C3 | H20 | 118.9° | 119.9° |
| C3 | C4 | H21 | 120.0° | 119.9° |
| C7 | C6 | C5 | 114.7° | 120.1° |
| C6 | C7 | C8 | 118.4° | 120.1° |
| C6 | C7 | C12 | 125.2° | 120.1° |
| C6 | C5 | C4 | 120.5° | 119.9° |
| C6 | C5 | H22 | 119.7° | 120.1° |
| C5 | C4 | H21 | 120.0° | 120.0° |
| C4 | C5 | H22 | 119.7° | 120.0° |
| C8 | C7 | C12 | 116.4° | 119.7° |
| C7 | C8 | C9 | 123.1° | 119.9° |
| C7 | C8 | H4 | 118.5° | 120.0° |
| C7 | C12 | C11 | 121.3° | 119.8° |
| C7 | C12 | H8 | 119.3° | 120.1° |
| C8 | C9 | C10 | 120.3° | 120.1° |
| C9 | C8 | H4 | 118.4° | 120.1° |
| C8 | C9 | H5 | 119.8° | 119.9° |
| C12 | C11 | C10 | 121.9° | 120.2° |
| C12 | C11 | H7 | 119.0° | 119.9° |
| C11 | C12 | H8 | 119.3° | 120.1° |
| C9 | C10 | C11 | 117.0° | 120.2° |
| C10 | C9 | H5 | 119.9° | 119.9° |
| C9 | C10 | H6 | 121.5° | 119.8° |
| C11 | C10 | H6 | 121.5° | 119.9° |
| C10 | C11 | H7 | 119.1° | 120.0° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H13 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.4° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.4° |
| H16 | C19 | H18 | 109.4° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | C20 | 103.2° | 145.0° |
| C18 | C17 | C16 | C19 | 117.3° | 145.0° |
| C18 | C17 | C16 | C15 | 135.7° | 107.5° |
| C18 | C17 | C19 | C15 | 168.4° | 145.7° |
| C18 | C17 | C15 | C14 | 33.3° | 0.0° |
| C17 | C18 | H13 | H14 | 120.0° | 120.0° |
| C17 | C18 | H13 | H15 | 120.0° | 120.0° |
| C17 | C18 | H14 | H15 | 120.0° | 120.0° |
| C18 | C17 | C19 | H16 | 180.0° | 85.6° |
| C18 | C17 | C19 | H17 | 60.0° | 34.3° |
| C18 | C17 | C19 | H18 | 60.0° | 154.3° |
| C18 | C17 | C15 | H19 | 171.0° | 145.0° |
| C18 | C17 | C16 | H12 | 28.5° | 0.0° |
| F1 | C22 | C21 | CL | 131.8° | 13.7° |
| F1 | C22 | C21 | C20 | 50.9° | 166.2° |
| F1 | C22 | C21 | F | 119.2° | 120.0° |
| F1 | C22 | C21 | F2 | 122.2° | 120.1° |
| F1 | C22 | F | F2 | 120.2° | 120.0° |
| CL | C21 | C20 | C22 | 177.3° | 179.9° |
| CL | C21 | C20 | C16 | 178.5° | 177.8° |
| CL | C21 | C22 | F | 12.6° | 106.3° |
| CL | C21 | C22 | F2 | 106.0° | 133.8° |
| CL | C21 | C20 | H11 | 1.5° | 2.2° |
| C21 | C20 | C16 | H11 | 180.0° | 180.0° |
| C20 | C21 | C22 | F | 170.0° | 73.8° |
| C21 | C20 | C16 | C17 | 166.5° | 123.0° |
| C21 | C20 | C16 | C15 | 100.6° | 168.4° |
| C20 | C21 | C22 | F2 | 71.3° | 46.2° |
| C21 | C20 | C16 | H12 | 61.9° | 22.7° |
| C16 | C20 | C21 | C22 | 4.2° | 2.1° |
| C20 | C16 | C17 | C15 | 121.2° | 107.4° |
| C20 | C16 | C17 | H12 | 131.7° | 145.0° |
| C20 | C16 | C15 | H12 | 162.6° | 145.0° |
| C20 | C16 | C17 | C19 | 14.1° | 0.0° |
| C20 | C16 | C15 | C14 | 155.6° | 145.0° |
| C20 | C16 | C15 | H19 | 16.6° | 0.0° |
| C21 | C22 | F | F2 | 117.4° | 120.0° |
| C22 | C21 | C20 | H11 | 175.8° | 177.9° |
| C17 | C16 | C15 | H12 | 107.2° | 107.5° |
| C16 | C17 | C19 | C15 | 66.0° | 68.6° |
| C16 | C17 | C15 | C14 | 96.4° | 107.5° |
| C16 | C17 | C18 | H13 | 180.0° | 64.8° |
| C16 | C17 | C18 | H14 | 60.0° | 175.2° |
| C16 | C17 | C18 | H15 | 60.0° | 55.2° |
| C16 | C17 | C19 | H16 | 77.7° | 60.1° |
| C16 | C17 | C19 | H17 | 42.4° | 180.0° |
| C16 | C17 | C19 | H18 | 162.4° | 60.0° |
| C17 | C16 | C15 | H19 | 106.9° | 107.5° |
| C17 | C16 | C20 | H11 | 13.5° | 57.0° |
| C16 | C15 | C14 | O1 | 40.6° | 0.3° |
| C16 | C15 | C14 | H19 | 139.1° | 145.7° |
| C16 | C15 | C14 | O | 135.9° | 179.7° |
| C15 | C16 | C20 | H11 | 79.4° | 11.7° |
| O1 | C14 | C15 | C17 | 24.7° | 68.9° |
| O1 | C14 | C15 | O | 176.5° | 180.0° |
| O1 | C14 | O | C13 | 22.6° | 0.0° |
| O1 | C14 | C15 | H19 | 179.7° | 145.3° |
| C19 | C17 | C15 | C14 | 160.3° | 145.0° |
| C19 | C17 | C18 | H13 | 63.5° | 149.5° |
| C19 | C17 | C18 | H14 | 56.5° | 29.5° |
| C19 | C17 | C18 | H15 | 176.5° | 90.5° |
| C17 | C19 | H16 | H17 | 120.0° | 119.9° |
| C17 | C19 | H16 | H18 | 120.0° | 120.1° |
| C17 | C19 | H17 | H18 | 120.0° | 120.0° |
| C19 | C17 | C15 | H19 | 4.5° | 0.0° |
| C19 | C17 | C16 | H12 | 145.8° | 145.0° |
| C17 | C15 | C14 | H19 | 155.6° | 145.7° |
| C17 | C15 | C14 | O | 158.7° | 111.1° |
| C15 | C17 | C18 | H13 | 129.9° | 3.9° |
| C15 | C17 | C18 | H14 | 110.1° | 116.1° |
| C15 | C17 | C18 | H15 | 9.8° | 123.9° |
| C15 | C17 | C19 | H16 | 11.6° | 128.7° |
| C15 | C17 | C19 | H17 | 108.4° | 111.4° |
| C15 | C17 | C19 | H18 | 131.6° | 8.6° |
| C15 | C14 | O | C13 | 160.9° | 180.0° |
| C14 | C15 | C16 | H12 | 6.9° | 0.0° |
| C14 | O | C13 | C2 | 176.1° | 180.0° |
| C14 | O | C13 | H9 | 62.6° | 60.0° |
| C14 | O | C13 | H10 | 54.8° | 60.0° |
| O | C14 | C15 | H19 | 3.1° | 34.7° |
| O | C13 | C2 | H9 | 121.3° | 119.9° |
| O | C13 | C2 | H10 | 121.3° | 120.0° |
| O | C13 | C2 | C1 | 58.4° | 180.0° |
| O | C13 | C2 | C3 | 123.4° | 0.2° |
| O | C13 | H9 | H10 | 115.9° | 120.0° |
| C13 | C2 | C1 | C | 0.8° | 0.0° |
| C13 | C2 | C1 | C3 | 178.1° | 179.8° |
| C13 | C2 | C1 | C6 | 179.3° | 179.7° |
| C13 | C2 | C3 | C4 | 179.9° | 179.9° |
| C2 | C13 | H9 | H10 | 115.9° | 120.1° |
| C13 | C2 | C3 | H20 | 0.1° | 0.0° |
| C | C1 | C2 | C6 | 179.9° | 179.7° |
| C | C1 | C2 | C3 | 178.9° | 179.7° |
| C | C1 | C6 | C7 | 1.0° | 0.0° |
| C | C1 | C6 | C5 | 178.9° | 179.7° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 119.9° |
| C1 | C | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | C3 | C4 | 1.6° | 0.3° |
| C2 | C1 | C6 | C7 | 179.1° | 179.7° |
| C2 | C1 | C6 | C5 | 1.2° | 0.6° |
| C2 | C1 | C | H1 | 90.0° | 86.5° |
| C2 | C1 | C | H2 | 150.0° | 153.5° |
| C2 | C1 | C | H3 | 30.0° | 33.5° |
| C1 | C2 | C13 | H9 | 179.7° | 60.1° |
| C1 | C2 | C13 | H10 | 62.9° | 60.0° |
| C1 | C2 | C3 | H20 | 178.4° | 179.7° |
| C3 | C2 | C1 | C6 | 1.2° | 0.6° |
| C2 | C3 | C4 | H20 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 2.0° | 0.1° |
| C3 | C2 | C13 | H9 | 2.1° | 119.7° |
| C3 | C2 | C13 | H10 | 115.3° | 120.3° |
| C2 | C3 | C4 | H21 | 177.9° | 180.0° |
| C1 | C6 | C7 | C5 | 177.9° | 179.7° |
| C1 | C6 | C5 | C4 | 1.7° | 0.3° |
| C1 | C6 | C7 | C8 | 114.6° | 123.1° |
| C1 | C6 | C7 | C12 | 67.1° | 57.4° |
| C6 | C1 | C | H1 | 90.0° | 93.2° |
| C6 | C1 | C | H2 | 30.0° | 26.8° |
| C6 | C1 | C | H3 | 150.0° | 146.8° |
| C1 | C6 | C5 | H22 | 178.3° | 179.7° |
| C3 | C4 | C5 | C6 | 2.1° | 0.1° |
| C3 | C4 | C5 | H21 | 180.0° | 179.9° |
| C3 | C4 | C5 | H22 | 177.9° | 180.0° |
| C7 | C6 | C5 | C4 | 179.8° | 180.0° |
| C6 | C7 | C8 | C12 | 178.4° | 179.5° |
| C6 | C7 | C8 | C9 | 180.0° | 180.0° |
| C6 | C7 | C12 | C11 | 180.0° | 180.0° |
| C6 | C7 | C8 | H4 | 0.1° | 0.3° |
| C6 | C7 | C12 | H8 | 0.0° | 0.2° |
| C7 | C6 | C5 | H22 | 0.2° | 0.0° |
| C6 | C5 | C4 | H22 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 63.3° | 56.6° |
| C5 | C6 | C7 | C12 | 114.9° | 122.9° |
| C6 | C5 | C4 | H21 | 177.9° | 180.0° |
| C5 | C4 | C3 | H20 | 178.0° | 180.0° |
| C7 | C8 | C9 | H4 | 180.0° | 179.7° |
| C8 | C7 | C12 | C11 | 1.7° | 0.5° |
| C7 | C8 | C9 | C10 | 0.7° | 0.3° |
| C7 | C8 | C9 | H5 | 179.3° | 179.7° |
| C8 | C7 | C12 | H8 | 178.3° | 179.7° |
| C12 | C7 | C8 | C9 | 1.6° | 0.6° |
| C7 | C12 | C11 | H8 | 180.0° | 179.8° |
| C7 | C12 | C11 | C10 | 1.0° | 0.2° |
| C12 | C7 | C8 | H4 | 178.4° | 179.8° |
| C7 | C12 | C11 | H7 | 179.0° | 179.8° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C8 | C9 | C10 | H6 | 179.8° | 179.9° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | H6 | 180.0° | 180.0° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C10 | C9 | C8 | H4 | 179.3° | 180.0° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C11 | C10 | C9 | H5 | 179.8° | 180.0° |
| C10 | C11 | C12 | H8 | 179.0° | 180.0° |
| H1 | C | H2 | H3 | 120.0° | 120.1° |
| H4 | C8 | C9 | H5 | 0.7° | 0.0° |
| H5 | C9 | C10 | H6 | 0.2° | 0.0° |
| H6 | C10 | C11 | H7 | 0.0° | 0.0° |
| H7 | C11 | C12 | H8 | 1.0° | 0.0° |
| H13 | C18 | H14 | H15 | 120.0° | 120.0° |
| H16 | C19 | H17 | H18 | 120.0° | 120.0° |
| H19 | C15 | C16 | H12 | 146.0° | 145.0° |
| H20 | C3 | C4 | H21 | 2.1° | 0.1° |
| H21 | C4 | C5 | H22 | 2.1° | 0.1° |
| H11 | C20 | C16 | H12 | 118.1° | 157.3° |
