L3F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | C13 | sing | 1.43Å | 1.42Å | |
| O | C4 | doub | 1.21Å | 1.23Å | |
| C13 | C5 | sing | 1.53Å | 1.52Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C5 | N | sing | 1.46Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C16 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C4 | N | sing | 1.35Å | 1.34Å | |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.47Å | 1.45Å | |
| N1 | C14 | sing | 1.35Å | 1.34Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| O3 | C15 | sing | 1.45Å | 1.44Å | |
| O3 | C14 | sing | 1.35Å | 1.35Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | O2 | doub | 1.21Å | 1.21Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H26 | sing | 1.08Å | 1.08Å | |
| C21 | H27 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å | |
| C19 | H25 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 120.2° | 120.0° |
| C18 | C19 | C20 | 119.7° | 120.0° |
| C19 | C18 | H24 | 119.9° | 120.0° |
| C18 | C19 | H25 | 120.2° | 120.0° |
| C18 | C17 | C16 | 120.7° | 120.0° |
| C18 | C17 | H23 | 119.7° | 120.0° |
| C17 | C18 | H24 | 119.9° | 120.0° |
| C19 | C20 | C21 | 120.3° | 120.0° |
| C19 | C20 | H26 | 119.9° | 120.0° |
| C20 | C19 | H25 | 120.1° | 120.0° |
| C17 | C16 | C21 | 118.4° | 120.0° |
| C17 | C16 | C15 | 121.2° | 120.0° |
| C16 | C17 | H23 | 119.7° | 120.0° |
| C20 | C21 | C16 | 120.7° | 120.0° |
| C21 | C20 | H26 | 119.9° | 120.0° |
| C20 | C21 | H27 | 119.6° | 120.0° |
| O1 | C13 | C5 | 111.6° | 109.5° |
| O1 | C13 | H17 | 108.9° | 109.4° |
| O1 | C13 | H18 | 108.9° | 109.5° |
| C13 | O1 | H19 | 109.5° | 114.0° |
| O | C4 | N | 123.2° | 120.0° |
| O | C4 | C3 | 120.5° | 120.0° |
| C13 | C5 | N | 110.5° | 109.5° |
| C13 | C5 | C6 | 111.5° | 109.5° |
| C13 | C5 | H1 | 108.0° | 109.5° |
| C5 | C13 | H17 | 109.0° | 109.4° |
| C5 | C13 | H18 | 108.9° | 109.4° |
| C | C1 | C3 | 111.5° | 109.5° |
| C | C1 | C2 | 110.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C | C1 | H5 | 107.9° | 109.5° |
| N | C5 | C6 | 110.0° | 109.4° |
| C5 | N | C4 | 123.5° | 120.0° |
| N | C5 | H1 | 108.8° | 109.5° |
| C5 | N | H9 | 118.3° | 120.0° |
| C5 | C6 | C7 | 113.4° | 109.5° |
| C6 | C5 | H1 | 107.8° | 109.5° |
| C5 | C6 | H11 | 108.5° | 109.5° |
| C5 | C6 | H10 | 108.5° | 109.4° |
| C21 | C16 | C15 | 120.4° | 120.0° |
| C16 | C21 | H27 | 119.6° | 120.0° |
| C16 | C15 | O3 | 109.1° | 109.5° |
| C16 | C15 | H21 | 109.6° | 109.4° |
| C16 | C15 | H22 | 109.6° | 109.5° |
| N | C4 | C3 | 116.3° | 120.0° |
| C4 | N | H9 | 118.3° | 120.0° |
| C4 | C3 | N1 | 110.0° | 109.5° |
| C4 | C3 | C1 | 111.1° | 109.5° |
| C4 | C3 | H | 107.8° | 109.5° |
| C11 | C12 | C7 | 120.7° | 120.0° |
| C12 | C11 | C10 | 120.3° | 120.0° |
| C12 | C11 | H15 | 119.8° | 120.0° |
| C11 | C12 | H16 | 119.7° | 120.0° |
| C12 | C7 | C6 | 120.9° | 120.0° |
| C12 | C7 | C8 | 118.5° | 120.0° |
| C7 | C12 | H16 | 119.7° | 120.0° |
| C3 | N1 | C14 | 121.4° | 120.0° |
| N1 | C3 | C1 | 111.4° | 109.4° |
| C3 | N1 | H20 | 119.3° | 120.0° |
| N1 | C3 | H | 108.8° | 109.5° |
| N1 | C14 | O3 | 110.2° | 120.0° |
| N1 | C14 | O2 | 125.1° | 120.0° |
| C14 | N1 | H20 | 119.3° | 120.0° |
| C6 | C7 | C8 | 120.6° | 120.0° |
| C7 | C6 | H11 | 108.5° | 109.5° |
| C7 | C6 | H10 | 108.5° | 109.4° |
| C15 | O3 | C14 | 115.1° | 117.0° |
| O3 | C15 | H21 | 109.6° | 109.5° |
| O3 | C15 | H22 | 109.6° | 109.4° |
| O3 | C14 | O2 | 124.7° | 120.0° |
| C11 | C10 | C9 | 119.6° | 120.0° |
| C11 | C10 | H14 | 120.2° | 120.0° |
| C10 | C11 | H15 | 119.9° | 120.0° |
| C3 | C1 | C2 | 111.3° | 109.5° |
| C3 | C1 | H5 | 107.6° | 109.4° |
| C1 | C3 | H | 107.7° | 109.5° |
| C2 | C1 | H5 | 107.9° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | C2 | H8 | 109.4° | 109.4° |
| C1 | C2 | H7 | 109.5° | 109.4° |
| C7 | C8 | C9 | 120.7° | 120.0° |
| C7 | C8 | H12 | 119.7° | 120.0° |
| C10 | C9 | C8 | 120.2° | 120.0° |
| C9 | C10 | H14 | 120.2° | 120.0° |
| C10 | C9 | H13 | 119.9° | 120.0° |
| C9 | C8 | H12 | 119.6° | 119.9° |
| C8 | C9 | H13 | 119.9° | 120.0° |
| H11 | C6 | H10 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.5° | 109.5° |
| H21 | C15 | H22 | 109.5° | 109.5° |
| H3 | C | H2 | 109.4° | 109.5° |
| H3 | C | H4 | 109.4° | 109.4° |
| H2 | C | H4 | 109.5° | 109.4° |
| H6 | C2 | H8 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.4° | 109.5° |
| H8 | C2 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H24 | 180.0° | 180.0° |
| C18 | C19 | C20 | H25 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.4° |
| C19 | C18 | C17 | H23 | 180.0° | 179.7° |
| C18 | C19 | C20 | H26 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C18 | C17 | C16 | H23 | 180.0° | 179.7° |
| C18 | C17 | C16 | C21 | 0.0° | 0.3° |
| C18 | C17 | C16 | C15 | 179.2° | 179.7° |
| C17 | C18 | C19 | H25 | 180.0° | 180.0° |
| C19 | C20 | C21 | H26 | 180.0° | 179.3° |
| C19 | C20 | C21 | C16 | 0.0° | 0.7° |
| C19 | C20 | C21 | H27 | 180.0° | 179.4° |
| C20 | C19 | C18 | H24 | 180.0° | 180.0° |
| C17 | C16 | C21 | C20 | 0.0° | 0.6° |
| C17 | C16 | C21 | C15 | 179.2° | 180.0° |
| C17 | C16 | C15 | O3 | 82.0° | 90.0° |
| C17 | C16 | C15 | H21 | 158.0° | 150.0° |
| C17 | C16 | C15 | H22 | 37.9° | 30.0° |
| C17 | C16 | C21 | H27 | 180.0° | 179.5° |
| C16 | C17 | C18 | H24 | 180.0° | 180.0° |
| C20 | C21 | C16 | H27 | 180.0° | 179.9° |
| C20 | C21 | C16 | C15 | 179.2° | 179.4° |
| C21 | C20 | C19 | H25 | 180.0° | 179.7° |
| O1 | C13 | C5 | H17 | 120.3° | 120.0° |
| O1 | C13 | C5 | H18 | 120.3° | 120.0° |
| O1 | C13 | C5 | N | 176.3° | 65.0° |
| O1 | C13 | C5 | C6 | 61.0° | 55.0° |
| O1 | C13 | C5 | H1 | 57.4° | 175.0° |
| O1 | C13 | H17 | H18 | 119.0° | 120.1° |
| O | C4 | N | C5 | 7.4° | 0.0° |
| O | C4 | N | C3 | 179.2° | 179.9° |
| O | C4 | C3 | N1 | 17.2° | 0.0° |
| O | C4 | C3 | C1 | 106.7° | 120.0° |
| O | C4 | N | H9 | 172.6° | 180.0° |
| O | C4 | C3 | H | 135.6° | 120.0° |
| C13 | C5 | N | C6 | 123.6° | 120.0° |
| C13 | C5 | N | H1 | 118.5° | 120.0° |
| C13 | C5 | C6 | H1 | 118.5° | 120.0° |
| C13 | C5 | N | C4 | 123.6° | 85.0° |
| C13 | C5 | C6 | C7 | 170.2° | 175.0° |
| C13 | C5 | C6 | H11 | 49.6° | 65.0° |
| C13 | C5 | C6 | H10 | 69.3° | 55.1° |
| C5 | C13 | H17 | H18 | 119.0° | 120.0° |
| C13 | C5 | N | H9 | 56.4° | 95.0° |
| C5 | C13 | O1 | H19 | 180.0° | 179.9° |
| C | C1 | C3 | C4 | 62.6° | 180.0° |
| C | C1 | C3 | N1 | 60.4° | 60.0° |
| C | C1 | C3 | C2 | 123.8° | 120.0° |
| C | C1 | C3 | H5 | 118.2° | 120.0° |
| C | C1 | C2 | H5 | 117.8° | 120.0° |
| C1 | C | H3 | H2 | 120.0° | 120.1° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | C | H2 | H4 | 120.0° | 120.0° |
| C | C1 | C2 | H6 | 180.0° | 60.0° |
| C | C1 | C2 | H8 | 60.0° | 180.0° |
| C | C1 | C2 | H7 | 60.0° | 60.1° |
| C | C1 | C3 | H | 179.6° | 59.9° |
| N | C5 | C6 | H1 | 118.5° | 120.0° |
| C5 | N | C4 | H9 | 180.0° | 180.0° |
| C5 | N | C4 | C3 | 173.4° | 180.0° |
| N | C5 | C6 | C7 | 47.2° | 65.0° |
| N | C5 | C6 | H11 | 73.4° | 55.0° |
| N | C5 | C6 | H10 | 167.7° | 175.0° |
| N | C5 | C13 | H17 | 56.0° | 55.0° |
| N | C5 | C13 | H18 | 63.4° | 175.0° |
| C6 | C5 | N | C4 | 112.8° | 155.0° |
| C5 | C6 | C7 | C12 | 85.6° | 90.2° |
| C5 | C6 | C7 | H11 | 120.6° | 120.0° |
| C5 | C6 | C7 | H10 | 120.6° | 119.9° |
| C5 | C6 | C7 | C8 | 93.0° | 90.0° |
| C5 | C6 | H11 | H10 | 118.2° | 120.0° |
| C6 | C5 | C13 | H17 | 178.7° | 174.9° |
| C6 | C5 | C13 | H18 | 59.3° | 65.0° |
| C6 | C5 | N | H9 | 67.2° | 25.0° |
| C21 | C16 | C15 | O3 | 97.2° | 90.0° |
| C21 | C16 | C15 | H21 | 22.8° | 30.0° |
| C21 | C16 | C15 | H22 | 142.9° | 150.0° |
| C21 | C16 | C17 | H23 | 179.9° | 180.0° |
| C16 | C21 | C20 | H26 | 180.0° | 180.0° |
| C16 | C15 | O3 | H21 | 119.9° | 120.0° |
| C16 | C15 | O3 | H22 | 119.9° | 120.0° |
| C16 | C15 | O3 | C14 | 96.8° | 180.0° |
| C16 | C15 | H21 | H22 | 120.2° | 120.0° |
| C15 | C16 | C17 | H23 | 0.8° | 0.1° |
| C15 | C16 | C21 | H27 | 0.8° | 0.5° |
| N | C4 | C3 | N1 | 163.6° | 180.0° |
| N | C4 | C3 | C1 | 72.5° | 60.1° |
| C4 | N | C5 | H1 | 5.1° | 35.0° |
| N | C4 | C3 | H | 45.2° | 60.0° |
| C4 | C3 | N1 | C1 | 123.7° | 120.0° |
| C4 | C3 | N1 | H | 117.8° | 120.1° |
| C4 | C3 | N1 | C14 | 128.2° | 155.0° |
| C4 | C3 | C1 | H | 117.8° | 120.1° |
| C4 | C3 | C1 | C2 | 173.6° | 60.0° |
| C4 | C3 | N1 | H20 | 51.7° | 25.2° |
| C3 | C4 | N | H9 | 6.6° | 0.0° |
| C4 | C3 | C1 | H5 | 55.6° | 60.0° |
| C11 | C12 | C7 | H16 | 180.0° | 179.9° |
| C11 | C12 | C7 | C6 | 178.3° | 180.0° |
| C12 | C11 | C10 | H15 | 180.0° | 179.7° |
| C11 | C12 | C7 | C8 | 0.3° | 0.2° |
| C12 | C11 | C10 | C9 | 0.2° | 0.3° |
| C12 | C11 | C10 | H14 | 179.9° | 180.0° |
| C12 | C7 | C6 | C8 | 178.6° | 179.7° |
| C7 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C7 | C8 | C9 | 0.3° | 0.2° |
| C12 | C7 | C6 | H11 | 153.8° | 149.7° |
| C12 | C7 | C6 | H10 | 35.0° | 29.7° |
| C12 | C7 | C8 | H12 | 179.7° | 179.8° |
| C7 | C12 | C11 | H15 | 179.9° | 179.7° |
| C3 | N1 | C14 | H20 | 180.0° | 179.8° |
| C3 | N1 | C14 | O3 | 165.4° | 180.0° |
| N1 | C3 | C1 | H | 119.2° | 120.0° |
| N1 | C3 | C1 | C2 | 63.4° | 60.0° |
| C3 | N1 | C14 | O2 | 14.5° | 0.0° |
| N1 | C3 | C1 | H5 | 178.6° | 180.0° |
| N1 | C14 | O3 | C15 | 140.4° | 180.0° |
| N1 | C14 | O3 | O2 | 179.9° | 180.0° |
| C14 | N1 | C3 | C1 | 108.1° | 85.0° |
| C14 | N1 | C3 | H | 10.4° | 34.9° |
| C6 | C7 | C8 | C9 | 178.3° | 180.0° |
| C7 | C6 | C5 | H1 | 71.4° | 55.0° |
| C7 | C6 | H11 | H10 | 118.2° | 120.0° |
| C6 | C7 | C8 | H12 | 1.7° | 0.0° |
| C6 | C7 | C12 | H16 | 1.7° | 0.1° |
| C15 | O3 | C14 | O2 | 39.7° | 0.0° |
| O3 | C15 | H21 | H22 | 120.2° | 120.0° |
| O3 | C14 | N1 | H20 | 14.6° | 0.2° |
| C14 | O3 | C15 | H21 | 23.1° | 60.0° |
| C14 | O3 | C15 | H22 | 143.2° | 60.0° |
| C11 | C10 | C9 | H14 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 0.2° | 0.3° |
| C10 | C11 | C12 | H16 | 179.9° | 179.9° |
| C11 | C10 | C9 | H13 | 179.8° | 179.8° |
| C3 | C1 | C2 | H5 | 117.9° | 120.0° |
| C1 | C3 | N1 | H20 | 71.9° | 94.8° |
| C3 | C1 | C | H3 | 180.0° | 180.0° |
| C3 | C1 | C | H2 | 60.0° | 60.0° |
| C3 | C1 | C | H4 | 60.0° | 60.0° |
| C3 | C1 | C2 | H6 | 55.7° | 60.0° |
| C3 | C1 | C2 | H8 | 64.4° | 60.0° |
| C3 | C1 | C2 | H7 | 175.6° | 179.9° |
| C2 | C1 | C | H3 | 55.8° | 60.0° |
| C2 | C1 | C | H2 | 64.2° | 180.0° |
| C2 | C1 | C | H4 | 175.8° | 60.0° |
| C1 | C2 | H6 | H8 | 120.0° | 120.0° |
| C1 | C2 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | H8 | H7 | 120.0° | 119.9° |
| C2 | C1 | C3 | H | 55.8° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H12 | 180.0° | 180.0° |
| C8 | C7 | C6 | H11 | 27.6° | 30.0° |
| C8 | C7 | C6 | H10 | 146.4° | 150.0° |
| C8 | C7 | C12 | H16 | 179.7° | 179.7° |
| C7 | C8 | C9 | H13 | 180.0° | 179.9° |
| O2 | C14 | N1 | H20 | 165.5° | 179.8° |
| C10 | C9 | C8 | H13 | 180.0° | 179.9° |
| C10 | C9 | C8 | H12 | 180.0° | 180.0° |
| C9 | C10 | C11 | H15 | 179.8° | 180.0° |
| C8 | C9 | C10 | H14 | 179.8° | 180.0° |
| H20 | N1 | C3 | H | 169.6° | 145.3° |
| H1 | C5 | C6 | H11 | 168.1° | 175.0° |
| H1 | C5 | C6 | H10 | 49.2° | 64.9° |
| H1 | C5 | C13 | H17 | 62.9° | 65.1° |
| H1 | C5 | C13 | H18 | 177.7° | 55.0° |
| H1 | C5 | N | H9 | 174.9° | 145.0° |
| H12 | C8 | C9 | H13 | 0.0° | 0.1° |
| H14 | C10 | C11 | H15 | 0.1° | 0.2° |
| H14 | C10 | C9 | H13 | 0.2° | 0.1° |
| H17 | C13 | O1 | H19 | 59.7° | 60.1° |
| H18 | C13 | O1 | H19 | 59.7° | 60.0° |
| H23 | C17 | C18 | H24 | 0.1° | 0.3° |
| H26 | C20 | C21 | H27 | 0.0° | 0.1° |
| H26 | C20 | C19 | H25 | 0.0° | 0.4° |
| H3 | C | H2 | H4 | 120.0° | 119.9° |
| H3 | C | C1 | H5 | 62.0° | 60.0° |
| H2 | C | C1 | H5 | 178.0° | 60.0° |
| H4 | C | C1 | H5 | 58.0° | 180.0° |
| H5 | C1 | C2 | H6 | 62.2° | 180.0° |
| H5 | C1 | C2 | H8 | 177.8° | 59.9° |
| H5 | C1 | C2 | H7 | 57.7° | 60.0° |
| H5 | C1 | C3 | H | 62.2° | 60.1° |
| H15 | C11 | C12 | H16 | 0.1° | 0.3° |
| H24 | C18 | C19 | H25 | 0.0° | 0.0° |
| H6 | C2 | H8 | H7 | 120.0° | 120.1° |
