1LF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C03 | sing | 1.51Å | 1.51Å | |
| C03 | N02 | doub | 1.32Å | 1.34Å | Aromatic |
| C03 | N03 | sing | 1.32Å | 1.34Å | Aromatic |
| N02 | C02 | sing | 1.33Å | 1.35Å | Aromatic |
| N03 | C05 | doub | 1.33Å | 1.35Å | Aromatic |
| C02 | N01 | sing | 1.38Å | 1.41Å | |
| C02 | N04 | doub | 1.33Å | 1.34Å | Aromatic |
| C05 | N04 | sing | 1.33Å | 1.34Å | Aromatic |
| C05 | N05 | sing | 1.38Å | 1.41Å | |
| C01 | N01 | sing | 1.47Å | 1.47Å | |
| C06 | N05 | sing | 1.47Å | 1.47Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| N05 | C10 | sing | 1.47Å | 1.48Å | |
| C07 | C08 | sing | 1.53Å | 1.54Å | |
| C10 | C09 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.53Å | 1.54Å | |
| C08 | C11 | sing | 1.51Å | 1.51Å | |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | N1 | sing | 1.35Å | 1.33Å | |
| C11 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | C12 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C13 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C1 | sing | 1.51Å | 1.52Å | |
| C1 | F02 | sing | 1.40Å | 1.34Å | |
| C1 | F01 | sing | 1.40Å | 1.33Å | |
| C1 | F | sing | 1.40Å | 1.33Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| N01 | H9 | sing | 0.97Å | 1.00Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C03 | N02 | 120.0° | 119.9° |
| C04 | C03 | N03 | 120.2° | 119.9° |
| C03 | C04 | H10 | 109.5° | 109.5° |
| C03 | C04 | H11 | 109.5° | 109.5° |
| C03 | C04 | H12 | 109.5° | 109.5° |
| N02 | C03 | N03 | 119.8° | 120.1° |
| C03 | N02 | C02 | 120.2° | 120.1° |
| C03 | N03 | C05 | 119.9° | 120.1° |
| N02 | C02 | N01 | 120.4° | 120.0° |
| N02 | C02 | N04 | 120.1° | 119.9° |
| N03 | C05 | N04 | 120.2° | 119.9° |
| N03 | C05 | N05 | 120.7° | 120.1° |
| N01 | C02 | N04 | 119.5° | 120.1° |
| C02 | N01 | C01 | 119.1° | 120.0° |
| C02 | N01 | H9 | 107.0° | 120.0° |
| C02 | N04 | C05 | 119.7° | 119.8° |
| N04 | C05 | N05 | 119.1° | 120.0° |
| C05 | N05 | C06 | 122.6° | 111.0° |
| C05 | N05 | C10 | 121.5° | 111.0° |
| N01 | C01 | H6 | 109.5° | 109.5° |
| N01 | C01 | H7 | 109.4° | 109.4° |
| N01 | C01 | H8 | 109.5° | 109.5° |
| C01 | N01 | H9 | 107.0° | 120.0° |
| N05 | C06 | C07 | 111.0° | 109.5° |
| C06 | N05 | C10 | 115.0° | 111.2° |
| N05 | C06 | H13 | 109.1° | 109.5° |
| N05 | C06 | H14 | 109.1° | 109.4° |
| C06 | C07 | C08 | 109.5° | 109.3° |
| C07 | C06 | H13 | 109.1° | 109.5° |
| C07 | C06 | H14 | 109.1° | 109.4° |
| C06 | C07 | H15 | 109.5° | 109.5° |
| C06 | C07 | H16 | 109.5° | 109.5° |
| N05 | C10 | C09 | 112.3° | 109.6° |
| N05 | C10 | H2 | 108.8° | 109.5° |
| N05 | C10 | H3 | 108.8° | 109.4° |
| C07 | C08 | C09 | 112.2° | 109.2° |
| C07 | C08 | C11 | 109.9° | 109.5° |
| C08 | C07 | H15 | 109.4° | 109.5° |
| C08 | C07 | H16 | 109.4° | 109.5° |
| C07 | C08 | H17 | 107.5° | 109.5° |
| C10 | C09 | C08 | 108.3° | 109.3° |
| C09 | C10 | H2 | 108.8° | 109.5° |
| C09 | C10 | H3 | 108.8° | 109.5° |
| C10 | C09 | H18 | 109.7° | 109.5° |
| C10 | C09 | H19 | 109.8° | 109.5° |
| C14 | C15 | C16 | 119.6° | 120.0° |
| C15 | C14 | C13 | 121.0° | 120.0° |
| C14 | C15 | H4 | 120.2° | 120.0° |
| C15 | C14 | H22 | 119.5° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C16 | C15 | H4 | 120.2° | 120.0° |
| C15 | C16 | H23 | 120.0° | 120.0° |
| C09 | C08 | C11 | 111.7° | 109.5° |
| C09 | C08 | H17 | 107.5° | 109.5° |
| C08 | C09 | H18 | 109.8° | 109.5° |
| C08 | C09 | H19 | 109.8° | 109.5° |
| C08 | C11 | N1 | 117.2° | 120.0° |
| C08 | C11 | O1 | 120.9° | 120.0° |
| C11 | C08 | H17 | 107.9° | 109.6° |
| C14 | C13 | C12 | 118.9° | 120.0° |
| C14 | C13 | C18 | 119.5° | 120.0° |
| C13 | C14 | H22 | 119.5° | 120.0° |
| C16 | C17 | C18 | 121.0° | 120.0° |
| C16 | C17 | H5 | 119.5° | 120.0° |
| C17 | C16 | H23 | 120.1° | 120.0° |
| N1 | C11 | O1 | 121.9° | 120.0° |
| C11 | N1 | C12 | 122.0° | 120.0° |
| C11 | N1 | H1 | 119.0° | 120.0° |
| N1 | C12 | C13 | 113.8° | 109.5° |
| C12 | N1 | H1 | 119.0° | 120.0° |
| N1 | C12 | H20 | 108.3° | 109.4° |
| N1 | C12 | H21 | 108.4° | 109.5° |
| C12 | C13 | C18 | 121.6° | 120.0° |
| C13 | C12 | H20 | 108.4° | 109.5° |
| C13 | C12 | H21 | 108.4° | 109.5° |
| C13 | C18 | C17 | 118.9° | 120.0° |
| C13 | C18 | C1 | 121.4° | 120.0° |
| C17 | C18 | C1 | 119.7° | 120.0° |
| C18 | C17 | H5 | 119.5° | 120.0° |
| C18 | C1 | F02 | 111.6° | 109.5° |
| C18 | C1 | F01 | 108.5° | 109.5° |
| C18 | C1 | F | 111.4° | 109.5° |
| F02 | C1 | F01 | 109.2° | 109.5° |
| F02 | C1 | F | 108.2° | 109.4° |
| F01 | C1 | F | 107.9° | 109.4° |
| H2 | C10 | H3 | 109.5° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H10 | C04 | H11 | 109.4° | 109.4° |
| H10 | C04 | H12 | 109.5° | 109.4° |
| H11 | C04 | H12 | 109.5° | 109.5° |
| H13 | C06 | H14 | 109.5° | 109.5° |
| H15 | C07 | H16 | 109.5° | 109.6° |
| H18 | C09 | H19 | 109.5° | 109.6° |
| H20 | C12 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C03 | N02 | N03 | 179.9° | 180.0° |
| C04 | C03 | N02 | C02 | 180.0° | 180.0° |
| C04 | C03 | N03 | C05 | 179.8° | 180.0° |
| C03 | C04 | H10 | H11 | 120.0° | 120.0° |
| C03 | C04 | H10 | H12 | 120.0° | 120.0° |
| C03 | C04 | H11 | H12 | 120.0° | 120.0° |
| N02 | C03 | N03 | C05 | 0.3° | 0.0° |
| C03 | N02 | C02 | N01 | 179.9° | 180.0° |
| C03 | N02 | C02 | N04 | 0.0° | 0.3° |
| N02 | C03 | C04 | H10 | 0.0° | 90.0° |
| N02 | C03 | C04 | H11 | 120.0° | 150.0° |
| N02 | C03 | C04 | H12 | 120.0° | 30.0° |
| N03 | C03 | N02 | C02 | 0.2° | 0.0° |
| C03 | N03 | C05 | N04 | 0.3° | 0.3° |
| C03 | N03 | C05 | N05 | 179.8° | 179.9° |
| N03 | C03 | C04 | H10 | 179.9° | 90.0° |
| N03 | C03 | C04 | H11 | 59.9° | 30.0° |
| N03 | C03 | C04 | H12 | 60.2° | 150.0° |
| N02 | C02 | N01 | N04 | 179.9° | 179.7° |
| N02 | C02 | N04 | C05 | 0.0° | 0.6° |
| N02 | C02 | N01 | C01 | 90.2° | 0.3° |
| N02 | C02 | N01 | H9 | 31.2° | 179.7° |
| N03 | C05 | N04 | C02 | 0.1° | 0.6° |
| N03 | C05 | N04 | N05 | 179.5° | 179.8° |
| N03 | C05 | N05 | C06 | 10.1° | 55.8° |
| N03 | C05 | N05 | C10 | 178.2° | 180.0° |
| N01 | C02 | N04 | C05 | 179.9° | 179.7° |
| C02 | N01 | C01 | H9 | 121.4° | 180.0° |
| C02 | N01 | C01 | H6 | 180.0° | 180.0° |
| C02 | N01 | C01 | H7 | 60.0° | 60.0° |
| C02 | N01 | C01 | H8 | 60.0° | 60.0° |
| C02 | N04 | C05 | N05 | 179.6° | 179.6° |
| N04 | C02 | N01 | C01 | 89.7° | 179.9° |
| N04 | C02 | N01 | H9 | 148.9° | 0.0° |
| N04 | C05 | N05 | C06 | 170.4° | 124.4° |
| N04 | C05 | N05 | C10 | 2.4° | 0.2° |
| C05 | N05 | C06 | C10 | 168.8° | 124.2° |
| C05 | N05 | C06 | C07 | 114.0° | 174.1° |
| C05 | N05 | C10 | C09 | 113.6° | 174.1° |
| C05 | N05 | C10 | H2 | 126.0° | 54.1° |
| C05 | N05 | C10 | H3 | 6.9° | 65.8° |
| C05 | N05 | C06 | H13 | 6.2° | 65.8° |
| C05 | N05 | C06 | H14 | 125.8° | 54.2° |
| N01 | C01 | H6 | H7 | 120.0° | 120.0° |
| N01 | C01 | H6 | H8 | 120.0° | 120.0° |
| N01 | C01 | H7 | H8 | 120.0° | 120.0° |
| N05 | C06 | C07 | H13 | 120.2° | 120.0° |
| N05 | C06 | C07 | H14 | 120.2° | 120.0° |
| N05 | C06 | C07 | C08 | 53.9° | 59.2° |
| C06 | N05 | C10 | C09 | 55.3° | 61.7° |
| C06 | N05 | C10 | H2 | 65.1° | 178.2° |
| C06 | N05 | C10 | H3 | 175.8° | 58.3° |
| N05 | C06 | H13 | H14 | 119.3° | 120.0° |
| N05 | C06 | C07 | H15 | 66.1° | 179.2° |
| N05 | C06 | C07 | H16 | 173.9° | 60.7° |
| C07 | C06 | N05 | C10 | 54.8° | 61.7° |
| C06 | C07 | C08 | H15 | 120.0° | 119.9° |
| C06 | C07 | C08 | H16 | 120.0° | 119.9° |
| C06 | C07 | C08 | C09 | 56.6° | 57.7° |
| C06 | C07 | C08 | C11 | 178.5° | 62.2° |
| C07 | C06 | H13 | H14 | 119.3° | 119.9° |
| C06 | C07 | H15 | H16 | 120.0° | 120.1° |
| C06 | C07 | C08 | H17 | 61.3° | 177.6° |
| N05 | C10 | C09 | H2 | 120.4° | 120.0° |
| N05 | C10 | C09 | H3 | 120.4° | 120.0° |
| N05 | C10 | C09 | C08 | 53.7° | 59.2° |
| N05 | C10 | H2 | H3 | 118.7° | 119.9° |
| C10 | N05 | C06 | H13 | 175.0° | 58.3° |
| C10 | N05 | C06 | H14 | 65.4° | 178.3° |
| N05 | C10 | C09 | H18 | 173.5° | 60.7° |
| N05 | C10 | C09 | H19 | 66.1° | 179.1° |
| C07 | C08 | C09 | C10 | 55.8° | 57.7° |
| C07 | C08 | C09 | C11 | 123.9° | 119.9° |
| C07 | C08 | C09 | H17 | 117.9° | 119.9° |
| C07 | C08 | C11 | H17 | 116.9° | 120.2° |
| C07 | C08 | C11 | N1 | 85.7° | 180.0° |
| C07 | C08 | C11 | O1 | 94.3° | 0.1° |
| C08 | C07 | C06 | H13 | 174.1° | 60.8° |
| C08 | C07 | C06 | H14 | 66.3° | 179.2° |
| C08 | C07 | H15 | H16 | 119.9° | 120.2° |
| C07 | C08 | C09 | H18 | 175.6° | 62.3° |
| C07 | C08 | C09 | H19 | 64.0° | 177.6° |
| C10 | C09 | C08 | H18 | 119.8° | 119.9° |
| C10 | C09 | C08 | H19 | 119.8° | 119.9° |
| C10 | C09 | C08 | C11 | 179.7° | 62.2° |
| C09 | C10 | H2 | H3 | 118.8° | 120.0° |
| C10 | C09 | C08 | H17 | 62.2° | 177.6° |
| C10 | C09 | H18 | H19 | 120.5° | 120.1° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C15 | C14 | C13 | H22 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.2° |
| C15 | C14 | C13 | C12 | 179.7° | 180.0° |
| C15 | C14 | C13 | C18 | 0.1° | 0.4° |
| C14 | C15 | C16 | H23 | 179.8° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C16 | C17 | H23 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.3° | 0.2° |
| C15 | C16 | C17 | H5 | 179.7° | 179.7° |
| C16 | C15 | C14 | H22 | 179.9° | 180.0° |
| C09 | C08 | C11 | H17 | 117.9° | 120.1° |
| C09 | C08 | C11 | N1 | 149.1° | 60.3° |
| C09 | C08 | C11 | O1 | 30.9° | 119.7° |
| C08 | C09 | C10 | H2 | 66.7° | 179.2° |
| C08 | C09 | C10 | H3 | 174.1° | 60.8° |
| C09 | C08 | C07 | H15 | 63.4° | 177.6° |
| C09 | C08 | C07 | H16 | 176.6° | 62.2° |
| C08 | C09 | H18 | H19 | 120.5° | 120.1° |
| C08 | C11 | N1 | O1 | 180.0° | 179.9° |
| C08 | C11 | N1 | C12 | 179.4° | 179.9° |
| C08 | C11 | N1 | H1 | 0.5° | 0.3° |
| C11 | C08 | C07 | H15 | 61.5° | 57.7° |
| C11 | C08 | C07 | H16 | 58.5° | 177.9° |
| C11 | C08 | C09 | H18 | 60.5° | 177.8° |
| C11 | C08 | C09 | H19 | 59.9° | 57.7° |
| C14 | C13 | C12 | N1 | 4.9° | 99.7° |
| C14 | C13 | C12 | C18 | 179.5° | 179.7° |
| C14 | C13 | C18 | C17 | 0.3° | 0.3° |
| C14 | C13 | C18 | C1 | 179.6° | 179.6° |
| C13 | C14 | C15 | H4 | 179.9° | 179.9° |
| C14 | C13 | C12 | H20 | 115.7° | 140.4° |
| C14 | C13 | C12 | H21 | 125.6° | 20.3° |
| C16 | C17 | C18 | C13 | 0.3° | 0.0° |
| C16 | C17 | C18 | H5 | 180.0° | 179.9° |
| C16 | C17 | C18 | C1 | 179.7° | 179.9° |
| C17 | C16 | C15 | H4 | 179.8° | 179.8° |
| C11 | N1 | C12 | H1 | 180.0° | 179.6° |
| C11 | N1 | C12 | C13 | 91.7° | 179.7° |
| N1 | C11 | C08 | H17 | 31.2° | 59.8° |
| C11 | N1 | C12 | H20 | 147.7° | 60.3° |
| C11 | N1 | C12 | H21 | 29.0° | 59.7° |
| O1 | C11 | N1 | C12 | 0.5° | 0.0° |
| O1 | C11 | N1 | H1 | 179.5° | 179.6° |
| O1 | C11 | C08 | H17 | 148.8° | 120.1° |
| N1 | C12 | C13 | H20 | 120.6° | 119.9° |
| N1 | C12 | C13 | H21 | 120.7° | 120.0° |
| N1 | C12 | C13 | C18 | 175.6° | 79.9° |
| N1 | C12 | H20 | H21 | 118.0° | 120.0° |
| C12 | C13 | C18 | C17 | 179.8° | 180.0° |
| C12 | C13 | C18 | C1 | 0.9° | 0.0° |
| C13 | C12 | N1 | H1 | 88.3° | 0.1° |
| C13 | C12 | H20 | H21 | 118.0° | 120.0° |
| C12 | C13 | C14 | H22 | 0.3° | 0.1° |
| C13 | C18 | C17 | C1 | 179.4° | 180.0° |
| C13 | C18 | C1 | F02 | 57.9° | 180.0° |
| C13 | C18 | C1 | F01 | 62.5° | 60.0° |
| C13 | C18 | C1 | F | 178.9° | 60.0° |
| C13 | C18 | C17 | H5 | 179.7° | 180.0° |
| C18 | C13 | C12 | H20 | 63.8° | 40.0° |
| C18 | C13 | C12 | H21 | 54.9° | 160.0° |
| C18 | C13 | C14 | H22 | 179.9° | 179.8° |
| C17 | C18 | C1 | F02 | 122.8° | 0.0° |
| C17 | C18 | C1 | F01 | 116.9° | 120.0° |
| C17 | C18 | C1 | F | 1.7° | 120.0° |
| C18 | C17 | C16 | H23 | 179.7° | 180.0° |
| C18 | C1 | F02 | F01 | 119.9° | 120.0° |
| C18 | C1 | F02 | F | 122.8° | 120.0° |
| C18 | C1 | F01 | F | 120.8° | 120.0° |
| C1 | C18 | C17 | H5 | 0.3° | 0.0° |
| F02 | C1 | F01 | F | 117.4° | 119.9° |
| H1 | N1 | C12 | H20 | 32.3° | 120.0° |
| H1 | N1 | C12 | H21 | 151.0° | 119.9° |
| H2 | C10 | C09 | H18 | 53.1° | 59.3° |
| H2 | C10 | C09 | H19 | 173.4° | 60.9° |
| H3 | C10 | C09 | H18 | 66.1° | 179.2° |
| H3 | C10 | C09 | H19 | 54.3° | 59.1° |
| H4 | C15 | C14 | H22 | 0.1° | 0.1° |
| H4 | C15 | C16 | H23 | 0.2° | 0.0° |
| H5 | C17 | C16 | H23 | 0.3° | 0.1° |
| H6 | C01 | H7 | H8 | 120.0° | 120.1° |
| H6 | C01 | N01 | H9 | 58.6° | 0.0° |
| H7 | C01 | N01 | H9 | 178.6° | 120.0° |
| H8 | C01 | N01 | H9 | 61.4° | 120.1° |
| H10 | C04 | H11 | H12 | 120.0° | 119.9° |
| H13 | C06 | C07 | H15 | 54.1° | 59.1° |
| H13 | C06 | C07 | H16 | 65.9° | 179.2° |
| H14 | C06 | C07 | H15 | 173.7° | 60.9° |
| H14 | C06 | C07 | H16 | 53.7° | 59.2° |
| H15 | C07 | C08 | H17 | 178.7° | 62.5° |
| H16 | C07 | C08 | H17 | 58.7° | 57.7° |
| H17 | C08 | C09 | H18 | 57.6° | 57.6° |
| H17 | C08 | C09 | H19 | 178.0° | 62.5° |
