E1L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C | sing | 1.40Å | 1.34Å | |
| F02 | C | sing | 1.40Å | 1.34Å | |
| C | F01 | sing | 1.40Å | 1.35Å | |
| C | O | sing | 1.43Å | 1.41Å | |
| C15 | C14 | doub | 1.38Å | 1.51Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.53Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.51Å | Aromatic |
| C01 | C02 | doub | 1.39Å | 1.48Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.49Å | Aromatic |
| O | C16 | sing | 1.36Å | 1.41Å | |
| C02 | C03 | sing | 1.37Å | 1.49Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.52Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.54Å | Aromatic |
| C03 | C04 | doub | 1.40Å | 1.54Å | Aromatic |
| C05 | C04 | sing | 1.41Å | 1.44Å | Aromatic |
| C05 | N01 | sing | 1.38Å | 1.42Å | Aromatic |
| C04 | C07 | sing | 1.46Å | 1.39Å | Aromatic |
| C13 | N | sing | 1.40Å | 1.42Å | |
| C13 | C18 | doub | 1.39Å | 1.52Å | Aromatic |
| S | C12 | doub | 1.71Å | 1.67Å | |
| N01 | C08 | sing | 1.37Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.35Å | 1.46Å | Aromatic |
| C07 | C09 | sing | 1.51Å | 1.55Å | |
| N | C12 | sing | 1.35Å | 1.42Å | |
| C12 | N02 | sing | 1.35Å | 1.43Å | |
| C08 | C11 | sing | 1.51Å | 1.55Å | |
| C17 | C18 | sing | 1.38Å | 1.51Å | Aromatic |
| C09 | C10 | sing | 1.53Å | 1.44Å | |
| N02 | C11 | sing | 1.47Å | 1.39Å | |
| N02 | C10 | sing | 1.47Å | 1.41Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C06 | H04 | sing | 1.08Å | 1.08Å | |
| N01 | H05 | sing | 0.97Å | 1.00Å | |
| C09 | H06 | sing | 1.09Å | 1.10Å | |
| C09 | H07 | sing | 1.09Å | 1.10Å | |
| C10 | H09 | sing | 1.09Å | 1.10Å | |
| C10 | H08 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C | F02 | 108.1° | 109.5° |
| F | C | F01 | 110.8° | 109.4° |
| F | C | O | 109.9° | 109.5° |
| F02 | C | F01 | 109.0° | 109.5° |
| F02 | C | O | 112.7° | 109.5° |
| F01 | C | O | 106.3° | 109.5° |
| C | O | C16 | 121.8° | 117.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C15 | C14 | C13 | 118.9° | 120.0° |
| C15 | C14 | H13 | 120.6° | 120.0° |
| C14 | C15 | H14 | 119.9° | 120.0° |
| C15 | C16 | O | 123.0° | 120.0° |
| C15 | C16 | C17 | 120.1° | 120.0° |
| C16 | C15 | H14 | 119.9° | 120.0° |
| C14 | C13 | N | 119.8° | 120.0° |
| C14 | C13 | C18 | 121.4° | 120.0° |
| C13 | C14 | H13 | 120.6° | 120.0° |
| C02 | C01 | C06 | 119.0° | 120.6° |
| C01 | C02 | C03 | 121.7° | 120.5° |
| C02 | C01 | H01 | 120.5° | 119.7° |
| C01 | C02 | H02 | 119.2° | 119.7° |
| C01 | C06 | C05 | 119.4° | 119.8° |
| C06 | C01 | H01 | 120.5° | 119.7° |
| C01 | C06 | H04 | 120.3° | 120.0° |
| O | C16 | C17 | 116.9° | 120.0° |
| C02 | C03 | C04 | 119.4° | 119.8° |
| C03 | C02 | H02 | 119.1° | 119.8° |
| C02 | C03 | H03 | 120.3° | 120.1° |
| C16 | C17 | C18 | 119.8° | 120.1° |
| C16 | C17 | H15 | 120.1° | 120.0° |
| C06 | C05 | C04 | 121.5° | 119.4° |
| C06 | C05 | N01 | 130.6° | 133.4° |
| C05 | C06 | H04 | 120.3° | 120.1° |
| C03 | C04 | C05 | 119.0° | 119.8° |
| C03 | C04 | C07 | 131.7° | 134.3° |
| C04 | C03 | H03 | 120.3° | 120.1° |
| C04 | C05 | N01 | 107.8° | 107.2° |
| C05 | C04 | C07 | 109.3° | 105.9° |
| C05 | N01 | C08 | 107.0° | 109.9° |
| C05 | N01 | H05 | 126.5° | 125.1° |
| C04 | C07 | C08 | 105.5° | 107.3° |
| C04 | C07 | C09 | 136.0° | 127.7° |
| N | C13 | C18 | 118.8° | 120.0° |
| C13 | N | C12 | 115.1° | 120.0° |
| C13 | N | H12 | 122.5° | 120.0° |
| C13 | C18 | C17 | 119.5° | 119.9° |
| C13 | C18 | H | 120.2° | 120.0° |
| S | C12 | N | 113.4° | 120.0° |
| S | C12 | N02 | 123.3° | 120.0° |
| N01 | C08 | C07 | 110.4° | 109.7° |
| N01 | C08 | C11 | 132.6° | 126.8° |
| C08 | N01 | H05 | 126.5° | 125.1° |
| C08 | C07 | C09 | 118.4° | 125.0° |
| C07 | C08 | C11 | 117.0° | 123.4° |
| C07 | C09 | C10 | 118.3° | 108.9° |
| C07 | C09 | H06 | 107.2° | 109.6° |
| C07 | C09 | H07 | 107.2° | 109.6° |
| N | C12 | N02 | 123.3° | 120.0° |
| C12 | N | H12 | 122.5° | 120.0° |
| C12 | N02 | C11 | 120.9° | 120.8° |
| C12 | N02 | C10 | 119.1° | 120.8° |
| C08 | C11 | N02 | 116.2° | 107.4° |
| C08 | C11 | H10 | 107.8° | 109.9° |
| C08 | C11 | H11 | 107.8° | 109.9° |
| C18 | C17 | H15 | 120.1° | 119.9° |
| C17 | C18 | H | 120.2° | 120.1° |
| C09 | C10 | N02 | 116.4° | 109.0° |
| C10 | C09 | H06 | 107.2° | 109.6° |
| C10 | C09 | H07 | 107.2° | 109.6° |
| C09 | C10 | H09 | 107.7° | 109.6° |
| C09 | C10 | H08 | 107.7° | 109.5° |
| C11 | N02 | C10 | 120.0° | 118.4° |
| N02 | C11 | H10 | 107.8° | 109.9° |
| N02 | C11 | H11 | 107.8° | 109.9° |
| N02 | C10 | H09 | 107.7° | 109.6° |
| N02 | C10 | H08 | 107.7° | 109.6° |
| H06 | C09 | H07 | 109.4° | 109.6° |
| H09 | C10 | H08 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.4° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C | F02 | F01 | 120.5° | 119.9° |
| F | C | F02 | O | 121.7° | 120.0° |
| F | C | F01 | O | 119.5° | 120.0° |
| F | C | O | C16 | 88.6° | 59.9° |
| F02 | C | F01 | O | 121.7° | 120.0° |
| F02 | C | O | C16 | 32.1° | 179.9° |
| F01 | C | O | C16 | 151.4° | 60.0° |
| C | O | C16 | C15 | 14.6° | 180.0° |
| C | O | C16 | C17 | 166.3° | 0.1° |
| C14 | C15 | C16 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | O | 179.5° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.1° |
| C15 | C14 | C13 | N | 179.7° | 179.9° |
| C15 | C14 | C13 | C18 | 0.6° | 0.3° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C16 | O | C17 | 179.2° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.3° |
| C16 | C15 | C14 | H13 | 180.0° | 180.0° |
| C15 | C16 | C17 | H15 | 179.7° | 179.9° |
| C14 | C13 | N | C18 | 179.1° | 179.8° |
| C14 | C13 | N | C12 | 100.5° | 5.2° |
| C14 | C13 | C18 | C17 | 0.8° | 0.5° |
| C14 | C13 | N | H12 | 79.5° | 174.5° |
| C13 | C14 | C15 | H14 | 179.9° | 180.0° |
| C14 | C13 | C18 | H | 179.2° | 179.7° |
| C02 | C01 | C06 | H01 | 180.0° | 179.8° |
| C01 | C02 | C03 | H02 | 180.0° | 179.9° |
| C02 | C01 | C06 | C05 | 0.2° | 0.1° |
| C01 | C02 | C03 | C04 | 0.3° | 0.1° |
| C01 | C02 | C03 | H03 | 179.7° | 180.0° |
| C02 | C01 | C06 | H04 | 179.8° | 180.0° |
| C06 | C01 | C02 | C03 | 0.1° | 0.1° |
| C01 | C06 | C05 | H04 | 180.0° | 179.9° |
| C01 | C06 | C05 | C04 | 0.3° | 0.1° |
| C01 | C06 | C05 | N01 | 180.0° | 179.9° |
| C06 | C01 | C02 | H02 | 179.9° | 180.0° |
| O | C16 | C17 | C18 | 179.5° | 179.8° |
| O | C16 | C15 | H14 | 0.5° | 0.1° |
| O | C16 | C17 | H15 | 0.5° | 0.1° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.2° | 0.1° |
| C02 | C03 | C04 | C07 | 179.5° | 179.9° |
| C03 | C02 | C01 | H01 | 179.8° | 179.8° |
| C16 | C17 | C18 | C13 | 0.3° | 0.5° |
| C16 | C17 | C18 | H15 | 180.0° | 179.7° |
| C17 | C16 | C15 | H14 | 179.6° | 180.0° |
| C16 | C17 | C18 | H | 179.7° | 179.7° |
| C06 | C05 | C04 | C03 | 0.1° | 0.1° |
| C06 | C05 | C04 | N01 | 179.8° | 180.0° |
| C06 | C05 | C04 | C07 | 179.3° | 179.9° |
| C06 | C05 | N01 | C08 | 180.0° | 180.0° |
| C05 | C06 | C01 | H01 | 179.9° | 179.8° |
| C06 | C05 | N01 | H05 | 0.0° | 0.1° |
| C03 | C04 | C05 | C07 | 179.4° | 180.0° |
| C03 | C04 | C05 | N01 | 179.9° | 179.9° |
| C03 | C04 | C07 | C08 | 179.8° | 179.8° |
| C03 | C04 | C07 | C09 | 2.8° | 0.5° |
| C04 | C03 | C02 | H02 | 179.7° | 180.0° |
| C04 | C05 | N01 | C08 | 0.2° | 0.0° |
| C05 | C04 | C07 | C08 | 0.9° | 0.2° |
| C05 | C04 | C07 | C09 | 177.9° | 179.6° |
| C05 | C04 | C03 | H03 | 179.8° | 180.0° |
| C04 | C05 | C06 | H04 | 179.7° | 180.0° |
| C04 | C05 | N01 | H05 | 179.8° | 179.9° |
| N01 | C05 | C04 | C07 | 0.4° | 0.1° |
| C05 | N01 | C08 | H05 | 180.0° | 179.9° |
| C05 | N01 | C08 | C07 | 0.7° | 0.2° |
| C05 | N01 | C08 | C11 | 178.3° | 179.8° |
| N01 | C05 | C06 | H04 | 0.0° | 0.0° |
| C04 | C07 | C08 | N01 | 1.0° | 0.2° |
| C04 | C07 | C08 | C09 | 177.6° | 179.8° |
| C04 | C07 | C08 | C11 | 179.0° | 179.8° |
| C04 | C07 | C09 | C10 | 177.6° | 162.6° |
| C07 | C04 | C03 | H03 | 0.5° | 0.0° |
| C04 | C07 | C09 | H06 | 56.3° | 77.6° |
| C04 | C07 | C09 | H07 | 61.1° | 42.7° |
| C13 | N | C12 | S | 1.7° | 100.7° |
| C13 | N | C12 | H12 | 180.0° | 179.7° |
| C13 | N | C12 | N02 | 179.8° | 79.2° |
| N | C13 | C18 | C17 | 179.9° | 179.7° |
| N | C13 | C14 | H13 | 0.3° | 0.0° |
| N | C13 | C18 | H | 0.1° | 0.1° |
| C18 | C13 | N | C12 | 78.6° | 175.1° |
| C13 | C18 | C17 | H | 180.0° | 179.8° |
| C18 | C13 | N | H12 | 101.4° | 5.3° |
| C18 | C13 | C14 | H13 | 179.4° | 179.8° |
| C13 | C18 | C17 | H15 | 179.7° | 179.7° |
| S | C12 | N | N02 | 178.1° | 180.0° |
| S | C12 | N02 | C11 | 2.1° | 175.1° |
| S | C12 | N02 | C10 | 176.7° | 4.9° |
| S | C12 | N | H12 | 178.3° | 79.6° |
| N01 | C08 | C07 | C11 | 178.0° | 180.0° |
| N01 | C08 | C07 | C09 | 178.7° | 179.5° |
| N01 | C08 | C11 | N02 | 161.1° | 168.5° |
| N01 | C08 | C11 | H10 | 40.1° | 72.0° |
| N01 | C08 | C11 | H11 | 77.9° | 49.0° |
| C08 | C07 | C09 | C10 | 0.9° | 17.7° |
| C07 | C08 | C11 | N02 | 16.4° | 11.5° |
| C07 | C08 | N01 | H05 | 179.2° | 180.0° |
| C08 | C07 | C09 | H06 | 120.4° | 102.1° |
| C08 | C07 | C09 | H07 | 122.2° | 137.6° |
| C07 | C08 | C11 | H10 | 137.3° | 108.0° |
| C07 | C08 | C11 | H11 | 104.6° | 131.0° |
| C09 | C07 | C08 | C11 | 3.3° | 0.4° |
| C07 | C09 | C10 | H06 | 121.3° | 119.8° |
| C07 | C09 | C10 | H07 | 121.3° | 119.9° |
| C07 | C09 | C10 | N02 | 21.2° | 44.9° |
| C07 | C09 | H06 | H07 | 115.9° | 120.3° |
| C07 | C09 | C10 | H09 | 99.8° | 164.8° |
| C07 | C09 | C10 | H08 | 142.2° | 75.0° |
| N | C12 | N02 | C11 | 180.0° | 4.9° |
| N | C12 | N02 | C10 | 1.3° | 175.1° |
| C12 | N02 | C11 | C08 | 137.4° | 135.5° |
| C12 | N02 | C10 | C09 | 134.6° | 115.7° |
| C12 | N02 | C11 | C10 | 178.7° | 180.0° |
| N02 | C12 | N | H12 | 0.2° | 100.4° |
| C12 | N02 | C10 | H09 | 104.4° | 4.1° |
| C12 | N02 | C10 | H08 | 13.6° | 124.4° |
| C12 | N02 | C11 | H10 | 16.5° | 105.0° |
| C12 | N02 | C11 | H11 | 101.6° | 16.0° |
| C08 | C11 | N02 | H10 | 121.0° | 119.5° |
| C08 | C11 | N02 | H11 | 121.0° | 119.5° |
| C08 | C11 | N02 | C10 | 41.3° | 44.5° |
| C11 | C08 | N01 | H05 | 1.6° | 0.0° |
| C08 | C11 | H10 | H11 | 117.0° | 121.0° |
| C09 | C10 | N02 | C11 | 44.1° | 64.3° |
| C09 | C10 | N02 | H09 | 121.0° | 119.9° |
| C09 | C10 | N02 | H08 | 121.0° | 119.9° |
| C10 | C09 | H06 | H07 | 116.0° | 120.3° |
| C09 | C10 | H09 | H08 | 116.8° | 120.2° |
| C11 | N02 | C10 | H09 | 76.9° | 175.8° |
| C11 | N02 | C10 | H08 | 165.1° | 55.6° |
| N02 | C11 | H10 | H11 | 116.9° | 121.0° |
| N02 | C10 | C09 | H06 | 142.5° | 74.9° |
| N02 | C10 | C09 | H07 | 100.1° | 164.8° |
| N02 | C10 | H09 | H08 | 116.8° | 120.3° |
| C10 | N02 | C11 | H10 | 162.2° | 75.0° |
| C10 | N02 | C11 | H11 | 79.7° | 164.0° |
| H01 | C01 | C02 | H02 | 0.2° | 0.2° |
| H01 | C01 | C06 | H04 | 0.1° | 0.1° |
| H02 | C02 | C03 | H03 | 0.3° | 0.1° |
| H06 | C09 | C10 | H09 | 21.5° | 45.0° |
| H06 | C09 | C10 | H08 | 96.5° | 165.2° |
| H07 | C09 | C10 | H09 | 138.9° | 75.3° |
| H07 | C09 | C10 | H08 | 20.9° | 44.9° |
| H13 | C14 | C15 | H14 | 0.0° | 0.1° |
| H15 | C17 | C18 | H | 0.3° | 0.1° |
