FIJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C07 | sing | 1.53Å | 1.50Å | |
| CL1 | C05 | sing | 1.74Å | 1.74Å | |
| C12 | C07 | sing | 1.54Å | 1.49Å | |
| C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C01 | doub | 1.39Å | 1.42Å | Aromatic |
| C07 | C01 | sing | 1.50Å | 1.50Å | |
| C07 | C08 | sing | 1.52Å | 1.49Å | |
| C05 | C04 | doub | 1.39Å | 1.42Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.52Å | 1.50Å | |
| O | C11 | sing | 1.36Å | 1.37Å | |
| C04 | O02 | sing | 1.36Å | 1.37Å | |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.41Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.39Å | |
| C09 | O01 | sing | 1.43Å | 1.37Å | |
| C09 | C15 | sing | 1.52Å | 1.50Å | |
| C09 | C14 | sing | 1.53Å | 1.48Å | |
| C11 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C | O03 | sing | 1.36Å | 1.37Å | |
| C17 | CL | sing | 1.74Å | 1.73Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.08Å | 1.08Å | |
| C06 | H13 | sing | 1.08Å | 1.08Å | |
| C08 | H14 | sing | 1.10Å | 1.10Å | |
| C08 | H15 | sing | 1.10Å | 1.10Å | |
| O02 | H16 | sing | 0.97Å | 0.95Å | |
| O03 | H17 | sing | 0.97Å | 0.95Å | |
| O | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C07 | C12 | 109.1° | 107.8° |
| C13 | C07 | C01 | 108.5° | 109.5° |
| C13 | C07 | C08 | 107.8° | 109.6° |
| C07 | C13 | H9 | 109.5° | 109.4° |
| C07 | C13 | H10 | 109.5° | 109.5° |
| C07 | C13 | H11 | 109.5° | 109.4° |
| CL1 | C05 | C06 | 118.5° | 119.9° |
| CL1 | C05 | C04 | 121.5° | 120.0° |
| C12 | C07 | C01 | 109.8° | 108.3° |
| C12 | C07 | C08 | 109.9° | 108.2° |
| C07 | C12 | H6 | 109.5° | 109.4° |
| C07 | C12 | H7 | 109.5° | 109.5° |
| C07 | C12 | H8 | 109.5° | 109.5° |
| C05 | C06 | C01 | 121.4° | 120.6° |
| C06 | C05 | C04 | 120.0° | 120.1° |
| C05 | C06 | H13 | 119.3° | 119.0° |
| C06 | C01 | C07 | 120.5° | 118.9° |
| C06 | C01 | C02 | 119.2° | 119.2° |
| C01 | C06 | H13 | 119.3° | 120.4° |
| C01 | C07 | C08 | 111.7° | 113.3° |
| C07 | C01 | C02 | 120.3° | 121.9° |
| C07 | C08 | C09 | 115.4° | 113.5° |
| C07 | C08 | H14 | 108.0° | 109.0° |
| C07 | C08 | H15 | 108.0° | 109.0° |
| C05 | C04 | O02 | 122.7° | 120.2° |
| C05 | C04 | C03 | 117.7° | 119.6° |
| C01 | C02 | C03 | 117.8° | 120.5° |
| C01 | C02 | O01 | 122.7° | 120.6° |
| C08 | C09 | O01 | 113.7° | 109.8° |
| C08 | C09 | C15 | 116.6° | 109.0° |
| C08 | C09 | C14 | 104.8° | 111.2° |
| C09 | C08 | H14 | 108.0° | 109.1° |
| C09 | C08 | H15 | 108.0° | 109.1° |
| O | C11 | C15 | 122.1° | 120.0° |
| O | C11 | C10 | 118.9° | 120.0° |
| C11 | O | H18 | 109.5° | 114.0° |
| O02 | C04 | C03 | 119.6° | 120.2° |
| C04 | O02 | H16 | 109.5° | 114.0° |
| C04 | C03 | C02 | 123.9° | 120.0° |
| C04 | C03 | H12 | 118.1° | 119.9° |
| C03 | C02 | O01 | 119.5° | 119.0° |
| C02 | C03 | H12 | 118.1° | 120.1° |
| C02 | O01 | C09 | 116.7° | 116.8° |
| O01 | C09 | C15 | 109.9° | 108.3° |
| O01 | C09 | C14 | 107.4° | 110.0° |
| C15 | C09 | C14 | 103.3° | 108.5° |
| C09 | C15 | C11 | 124.4° | 120.0° |
| C09 | C15 | C16 | 116.6° | 120.0° |
| C09 | C14 | H1 | 109.5° | 109.5° |
| C09 | C14 | H2 | 109.5° | 109.5° |
| C09 | C14 | H3 | 109.5° | 109.5° |
| C15 | C11 | C10 | 119.0° | 120.0° |
| C11 | C15 | C16 | 118.9° | 120.0° |
| C11 | C10 | C | 122.5° | 119.9° |
| C11 | C10 | H5 | 118.8° | 120.0° |
| C15 | C16 | C17 | 121.5° | 120.1° |
| C15 | C16 | H4 | 119.2° | 119.9° |
| C10 | C | C17 | 116.8° | 119.9° |
| C10 | C | O03 | 121.5° | 120.0° |
| C | C10 | H5 | 118.8° | 120.0° |
| C16 | C17 | C | 121.3° | 120.0° |
| C16 | C17 | CL | 117.7° | 120.0° |
| C17 | C16 | H4 | 119.3° | 119.9° |
| C17 | C | O03 | 121.7° | 120.0° |
| C | C17 | CL | 121.0° | 120.0° |
| C | O03 | H17 | 109.5° | 114.0° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H1 | C14 | H3 | 109.4° | 109.5° |
| H2 | C14 | H3 | 109.4° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H6 | C12 | H8 | 109.4° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.4° | 109.5° |
| H9 | C13 | H11 | 109.5° | 109.4° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H14 | C08 | H15 | 109.5° | 107.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C07 | C12 | C01 | 118.7° | 118.4° |
| C13 | C07 | C12 | C08 | 118.0° | 118.5° |
| C13 | C07 | C01 | C06 | 53.0° | 55.2° |
| C13 | C07 | C01 | C08 | 118.7° | 122.7° |
| C13 | C07 | C01 | C02 | 126.0° | 125.3° |
| C13 | C07 | C08 | C09 | 151.3° | 99.2° |
| C13 | C07 | C12 | H6 | 180.0° | 60.0° |
| C13 | C07 | C12 | H7 | 60.0° | 180.0° |
| C13 | C07 | C12 | H8 | 60.0° | 60.0° |
| C07 | C13 | H9 | H10 | 120.0° | 120.0° |
| C07 | C13 | H9 | H11 | 120.0° | 119.9° |
| C07 | C13 | H10 | H11 | 120.0° | 120.0° |
| C13 | C07 | C08 | H14 | 30.4° | 22.6° |
| C13 | C07 | C08 | H15 | 87.8° | 139.1° |
| CL1 | C05 | C06 | C04 | 179.8° | 180.0° |
| CL1 | C05 | C06 | C01 | 179.9° | 180.0° |
| CL1 | C05 | C04 | O02 | 0.0° | 0.1° |
| CL1 | C05 | C04 | C03 | 179.7° | 179.8° |
| CL1 | C05 | C06 | H13 | 0.1° | 0.2° |
| C12 | C07 | C01 | C06 | 66.2° | 62.1° |
| C12 | C07 | C01 | C08 | 122.2° | 120.0° |
| C12 | C07 | C01 | C02 | 114.8° | 117.3° |
| C12 | C07 | C08 | C09 | 89.9° | 143.5° |
| C07 | C12 | H6 | H7 | 120.0° | 120.0° |
| C07 | C12 | H6 | H8 | 120.0° | 120.0° |
| C07 | C12 | H7 | H8 | 120.0° | 120.0° |
| C12 | C07 | C13 | H9 | 180.0° | 60.0° |
| C12 | C07 | C13 | H10 | 60.0° | 180.0° |
| C12 | C07 | C13 | H11 | 60.0° | 60.0° |
| C12 | C07 | C08 | H14 | 149.2° | 94.7° |
| C12 | C07 | C08 | H15 | 30.9° | 21.8° |
| C05 | C06 | C01 | H13 | 180.0° | 179.8° |
| C05 | C06 | C01 | C07 | 179.2° | 179.3° |
| C05 | C06 | C01 | C02 | 0.1° | 0.1° |
| C06 | C05 | C04 | O02 | 179.8° | 179.9° |
| C06 | C05 | C04 | C03 | 0.1° | 0.2° |
| C06 | C01 | C07 | C02 | 179.0° | 179.5° |
| C06 | C01 | C07 | C08 | 171.7° | 177.9° |
| C01 | C06 | C05 | C04 | 0.1° | 0.0° |
| C06 | C01 | C02 | C03 | 0.6° | 0.1° |
| C06 | C01 | C02 | O01 | 179.5° | 179.6° |
| C01 | C07 | C08 | C09 | 32.2° | 23.4° |
| C07 | C01 | C02 | C03 | 179.6° | 179.3° |
| C07 | C01 | C02 | O01 | 0.4° | 0.9° |
| C01 | C07 | C12 | H6 | 61.3° | 58.4° |
| C01 | C07 | C12 | H7 | 178.7° | 61.6° |
| C01 | C07 | C12 | H8 | 58.7° | 178.4° |
| C01 | C07 | C13 | H9 | 60.4° | 177.6° |
| C01 | C07 | C13 | H10 | 59.6° | 62.4° |
| C01 | C07 | C13 | H11 | 179.6° | 57.6° |
| C07 | C01 | C06 | H13 | 0.8° | 0.5° |
| C01 | C07 | C08 | H14 | 88.7° | 145.2° |
| C01 | C07 | C08 | H15 | 153.1° | 98.3° |
| C08 | C07 | C01 | C02 | 7.4° | 2.7° |
| C07 | C08 | C09 | H14 | 120.9° | 121.8° |
| C07 | C08 | C09 | H15 | 120.9° | 121.7° |
| C07 | C08 | C09 | O01 | 52.3° | 51.2° |
| C07 | C08 | C09 | C15 | 77.3° | 169.7° |
| C07 | C08 | C09 | C14 | 169.3° | 70.8° |
| C08 | C07 | C12 | H6 | 62.0° | 178.4° |
| C08 | C07 | C12 | H7 | 58.0° | 61.5° |
| C08 | C07 | C12 | H8 | 178.0° | 58.5° |
| C08 | C07 | C13 | H9 | 60.7° | 57.6° |
| C08 | C07 | C13 | H10 | 179.3° | 62.4° |
| C08 | C07 | C13 | H11 | 59.3° | 177.5° |
| C07 | C08 | H14 | H15 | 117.3° | 117.7° |
| C05 | C04 | O02 | C03 | 179.7° | 179.9° |
| C05 | C04 | C03 | C02 | 0.5° | 0.2° |
| C05 | C04 | C03 | H12 | 179.4° | 179.8° |
| C04 | C05 | C06 | H13 | 179.9° | 179.8° |
| C05 | C04 | O02 | H16 | 180.0° | 90.1° |
| C01 | C02 | C03 | C04 | 0.8° | 0.0° |
| C01 | C02 | C03 | O01 | 180.0° | 179.8° |
| C01 | C02 | O01 | C09 | 18.6° | 29.9° |
| C01 | C02 | C03 | H12 | 179.2° | 180.0° |
| C02 | C01 | C06 | H13 | 179.9° | 180.0° |
| C08 | C09 | O01 | C02 | 43.8° | 55.3° |
| C08 | C09 | O01 | C15 | 132.8° | 118.9° |
| C08 | C09 | O01 | C14 | 115.5° | 122.7° |
| C08 | C09 | C15 | C14 | 114.3° | 121.2° |
| C08 | C09 | C15 | C11 | 40.3° | 60.3° |
| C08 | C09 | C15 | C16 | 143.0° | 119.9° |
| C08 | C09 | C14 | H1 | 180.0° | 60.0° |
| C08 | C09 | C14 | H2 | 60.0° | 180.0° |
| C08 | C09 | C14 | H3 | 60.0° | 60.0° |
| C09 | C08 | H14 | H15 | 117.3° | 117.8° |
| O | C11 | C15 | C09 | 2.2° | 0.2° |
| O | C11 | C15 | C10 | 179.2° | 180.0° |
| O | C11 | C15 | C16 | 178.9° | 180.0° |
| O | C11 | C10 | C | 179.8° | 180.0° |
| O | C11 | C10 | H5 | 0.2° | 0.0° |
| O02 | C04 | C03 | C02 | 179.7° | 179.9° |
| O02 | C04 | C03 | H12 | 0.3° | 0.1° |
| C04 | C03 | C02 | H12 | 180.0° | 180.0° |
| C04 | C03 | C02 | O01 | 179.2° | 179.8° |
| C03 | C04 | O02 | H16 | 0.3° | 90.0° |
| C03 | C02 | O01 | C09 | 161.4° | 149.9° |
| C02 | O01 | C09 | C15 | 89.1° | 174.3° |
| C02 | O01 | C09 | C14 | 159.2° | 67.4° |
| O01 | C02 | C03 | H12 | 0.8° | 0.2° |
| O01 | C09 | C15 | C14 | 114.4° | 119.3° |
| O01 | C09 | C15 | C11 | 171.6° | 179.7° |
| O01 | C09 | C15 | C16 | 11.7° | 0.5° |
| O01 | C09 | C14 | H1 | 58.7° | 178.1° |
| O01 | C09 | C14 | H2 | 61.3° | 58.1° |
| O01 | C09 | C14 | H3 | 178.7° | 61.9° |
| O01 | C09 | C08 | H14 | 68.6° | 172.9° |
| O01 | C09 | C08 | H15 | 173.1° | 70.5° |
| C09 | C15 | C11 | C16 | 176.6° | 179.8° |
| C09 | C15 | C11 | C10 | 178.6° | 179.8° |
| C09 | C15 | C16 | C17 | 178.9° | 179.7° |
| C15 | C09 | C14 | H1 | 57.4° | 59.8° |
| C15 | C09 | C14 | H2 | 177.5° | 60.2° |
| C15 | C09 | C14 | H3 | 62.6° | 179.8° |
| C09 | C15 | C16 | H4 | 1.1° | 0.2° |
| C15 | C09 | C08 | H14 | 161.8° | 68.5° |
| C15 | C09 | C08 | H15 | 43.6° | 48.0° |
| C14 | C09 | C15 | C11 | 74.0° | 60.9° |
| C14 | C09 | C15 | C16 | 102.7° | 118.9° |
| C09 | C14 | H1 | H2 | 120.0° | 120.0° |
| C09 | C14 | H1 | H3 | 120.0° | 120.0° |
| C09 | C14 | H2 | H3 | 120.0° | 120.0° |
| C14 | C09 | C08 | H14 | 48.4° | 51.0° |
| C14 | C09 | C08 | H15 | 69.9° | 167.5° |
| C15 | C11 | C10 | C | 1.0° | 0.0° |
| C11 | C15 | C16 | C17 | 2.0° | 0.1° |
| C11 | C15 | C16 | H4 | 178.0° | 180.0° |
| C15 | C11 | C10 | H5 | 179.0° | 180.0° |
| C15 | C11 | O | H18 | 180.0° | 90.0° |
| C10 | C11 | C15 | C16 | 1.9° | 0.0° |
| C11 | C10 | C | H5 | 180.0° | 180.0° |
| C11 | C10 | C | C17 | 0.1° | 0.0° |
| C11 | C10 | C | O03 | 179.4° | 179.9° |
| C10 | C11 | O | H18 | 0.8° | 90.0° |
| C15 | C16 | C17 | H4 | 180.0° | 179.9° |
| C15 | C16 | C17 | C | 1.2° | 0.1° |
| C15 | C16 | C17 | CL | 179.0° | 180.0° |
| C10 | C | C17 | C16 | 0.2° | 0.1° |
| C10 | C | C17 | O03 | 179.5° | 179.9° |
| C10 | C | C17 | CL | 180.0° | 180.0° |
| C10 | C | O03 | H17 | 180.0° | 90.1° |
| C16 | C17 | C | CL | 179.8° | 180.0° |
| C16 | C17 | C | O03 | 179.3° | 180.0° |
| C | C17 | C16 | H4 | 178.8° | 180.0° |
| C17 | C | C10 | H5 | 179.8° | 180.0° |
| C17 | C | O03 | H17 | 0.5° | 90.0° |
| O03 | C | C17 | CL | 0.5° | 0.1° |
| O03 | C | C10 | H5 | 0.6° | 0.0° |
| CL | C17 | C16 | H4 | 1.0° | 0.0° |
| H1 | C14 | H2 | H3 | 120.0° | 120.0° |
| H6 | C12 | H7 | H8 | 120.0° | 120.0° |
| H9 | C13 | H10 | H11 | 120.0° | 120.0° |
