LXF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| C1 | N | sing | 1.35Å | 1.37Å | |
| N | C2 | sing | 1.39Å | 1.38Å | |
| C2 | S | sing | 1.76Å | 1.75Å | Aromatic |
| C2 | N1 | doub | 1.29Å | 1.30Å | Aromatic |
| S | C8 | sing | 1.76Å | 1.74Å | Aromatic |
| N1 | C3 | sing | 1.35Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | C9 | sing | 1.46Å | 1.47Å | |
| N2 | S1 | sing | 1.66Å | 1.61Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.77Å | |
| C4 | C5 | doub | 1.37Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 121.3° | 120.1° |
| C | C1 | N | 114.4° | 120.0° |
| C1 | C | H15 | 109.5° | 109.4° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.4° | 109.5° |
| O | C1 | N | 124.3° | 120.0° |
| C1 | N | C2 | 125.6° | 120.0° |
| C1 | N | H14 | 117.2° | 120.0° |
| N | C2 | S | 124.0° | 124.8° |
| N | C2 | N1 | 119.0° | 124.8° |
| C2 | N | H14 | 117.2° | 120.0° |
| S | C2 | N1 | 117.0° | 110.4° |
| C2 | S | C8 | 88.2° | 90.4° |
| C2 | N1 | C3 | 109.6° | 117.9° |
| S | C8 | C3 | 109.6° | 108.4° |
| S | C8 | C7 | 128.6° | 131.2° |
| N1 | C3 | C8 | 115.7° | 112.8° |
| N1 | C3 | C4 | 126.4° | 128.8° |
| C15 | C16 | C11 | 120.7° | 120.0° |
| C16 | C15 | C14 | 120.2° | 120.0° |
| C16 | C15 | H7 | 119.9° | 120.0° |
| C15 | C16 | H11 | 119.7° | 120.0° |
| C16 | C11 | C10 | 120.7° | 120.0° |
| C16 | C11 | C12 | 118.5° | 120.0° |
| C11 | C16 | H11 | 119.6° | 120.0° |
| C15 | C14 | C13 | 119.7° | 120.0° |
| C14 | C15 | H7 | 119.9° | 120.0° |
| C15 | C14 | H12 | 120.1° | 120.0° |
| C3 | C8 | C7 | 121.9° | 120.4° |
| C8 | C3 | C4 | 117.9° | 118.4° |
| C8 | C7 | C6 | 118.8° | 120.2° |
| C8 | C7 | H3 | 120.6° | 119.9° |
| C11 | C10 | C9 | 111.9° | 109.5° |
| C10 | C11 | C12 | 120.8° | 120.0° |
| C11 | C10 | H4 | 108.9° | 109.5° |
| C11 | C10 | H5 | 108.9° | 109.5° |
| C10 | C9 | N2 | 112.2° | 109.5° |
| C9 | C10 | H4 | 108.9° | 109.5° |
| C9 | C10 | H5 | 108.9° | 109.5° |
| C10 | C9 | H9 | 108.8° | 109.5° |
| C10 | C9 | H10 | 108.8° | 109.5° |
| C3 | C4 | S1 | 122.4° | 119.8° |
| C3 | C4 | C5 | 120.6° | 120.4° |
| C11 | C12 | C13 | 120.8° | 120.0° |
| C11 | C12 | H13 | 119.6° | 120.0° |
| C9 | N2 | S1 | 118.7° | 120.0° |
| C9 | N2 | H8 | 107.1° | 120.0° |
| N2 | C9 | H9 | 108.8° | 109.5° |
| N2 | C9 | H10 | 108.8° | 109.5° |
| N2 | S1 | O2 | 106.9° | 106.4° |
| N2 | S1 | C4 | 107.3° | 107.2° |
| N2 | S1 | O1 | 106.9° | 106.4° |
| S1 | N2 | H8 | 107.1° | 120.0° |
| O2 | S1 | C4 | 107.4° | 106.4° |
| O2 | S1 | O1 | 119.7° | 123.1° |
| C14 | C13 | C12 | 120.1° | 120.0° |
| C14 | C13 | H6 | 119.9° | 120.0° |
| C13 | C14 | H12 | 120.1° | 120.0° |
| C7 | C6 | C5 | 120.7° | 120.0° |
| C7 | C6 | H2 | 119.6° | 120.0° |
| C6 | C7 | H3 | 120.6° | 119.9° |
| S1 | C4 | C5 | 117.0° | 119.8° |
| C4 | S1 | O1 | 108.0° | 106.4° |
| C4 | C5 | C6 | 120.1° | 120.6° |
| C4 | C5 | H1 | 119.9° | 119.7° |
| C12 | C13 | H6 | 119.9° | 120.0° |
| C13 | C12 | H13 | 119.6° | 120.0° |
| C6 | C5 | H1 | 120.0° | 119.7° |
| C5 | C6 | H2 | 119.7° | 120.0° |
| H4 | C10 | H5 | 109.5° | 109.4° |
| H9 | C9 | H10 | 109.5° | 109.4° |
| H15 | C | H16 | 109.5° | 109.4° |
| H15 | C | H17 | 109.4° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 179.4° | 180.0° |
| C | C1 | N | C2 | 175.8° | 180.0° |
| C | C1 | N | H14 | 4.2° | 0.1° |
| C1 | C | H15 | H16 | 120.0° | 119.9° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 120.1° |
| O | C1 | N | C2 | 3.6° | 0.1° |
| O | C1 | N | H14 | 176.4° | 180.0° |
| O | C1 | C | H15 | 0.0° | 0.0° |
| O | C1 | C | H16 | 120.0° | 119.9° |
| O | C1 | C | H17 | 120.0° | 120.0° |
| C1 | N | C2 | H14 | 180.0° | 179.9° |
| C1 | N | C2 | S | 0.2° | 0.1° |
| C1 | N | C2 | N1 | 179.5° | 180.0° |
| N | C1 | C | H15 | 179.4° | 180.0° |
| N | C1 | C | H16 | 60.6° | 60.0° |
| N | C1 | C | H17 | 59.4° | 60.0° |
| N | C2 | S | N1 | 179.2° | 179.9° |
| N | C2 | S | C8 | 178.7° | 180.0° |
| N | C2 | N1 | C3 | 179.0° | 180.0° |
| S | C2 | N1 | C3 | 0.3° | 0.1° |
| C2 | S | C8 | C3 | 0.6° | 0.0° |
| C2 | S | C8 | C7 | 179.7° | 180.0° |
| S | C2 | N | H14 | 179.8° | 180.0° |
| N1 | C2 | S | C8 | 0.5° | 0.1° |
| C2 | N1 | C3 | C8 | 0.2° | 0.1° |
| C2 | N1 | C3 | C4 | 179.5° | 180.0° |
| N1 | C2 | N | H14 | 0.5° | 0.1° |
| S | C8 | C3 | N1 | 0.6° | 0.0° |
| S | C8 | C3 | C7 | 179.8° | 179.9° |
| S | C8 | C3 | C4 | 179.2° | 180.0° |
| S | C8 | C7 | C6 | 178.8° | 180.0° |
| S | C8 | C7 | H3 | 1.2° | 0.1° |
| N1 | C3 | C8 | C4 | 179.7° | 180.0° |
| N1 | C3 | C8 | C7 | 179.7° | 179.9° |
| N1 | C3 | C4 | S1 | 2.4° | 0.0° |
| N1 | C3 | C4 | C5 | 179.3° | 179.9° |
| C15 | C16 | C11 | H11 | 180.0° | 179.6° |
| C16 | C15 | C14 | H7 | 180.0° | 180.0° |
| C15 | C16 | C11 | C10 | 178.0° | 179.7° |
| C15 | C16 | C11 | C12 | 0.7° | 0.4° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C16 | C15 | C14 | H12 | 179.7° | 180.0° |
| C11 | C16 | C15 | C14 | 0.3° | 0.3° |
| C16 | C11 | C10 | C12 | 178.7° | 179.9° |
| C16 | C11 | C10 | C9 | 87.2° | 89.9° |
| C16 | C11 | C12 | C13 | 0.5° | 0.1° |
| C16 | C11 | C10 | H4 | 33.1° | 150.0° |
| C16 | C11 | C10 | H5 | 152.4° | 30.1° |
| C11 | C16 | C15 | H7 | 179.6° | 179.7° |
| C16 | C11 | C12 | H13 | 179.5° | 179.9° |
| C15 | C14 | C13 | H12 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.4° | 0.3° |
| C15 | C14 | C13 | H6 | 179.6° | 179.9° |
| C14 | C15 | C16 | H11 | 179.6° | 179.9° |
| C3 | C8 | C7 | C6 | 0.9° | 0.1° |
| C8 | C3 | C4 | S1 | 177.9° | 180.0° |
| C8 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C8 | C7 | H3 | 179.1° | 180.0° |
| C7 | C8 | C3 | C4 | 0.6° | 0.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.3° | 0.1° |
| C8 | C7 | C6 | H2 | 179.7° | 180.0° |
| C11 | C10 | C9 | H4 | 120.4° | 120.0° |
| C11 | C10 | C9 | H5 | 120.4° | 120.0° |
| C11 | C10 | C9 | N2 | 179.0° | 180.0° |
| C10 | C11 | C12 | C13 | 178.2° | 180.0° |
| C11 | C10 | H4 | H5 | 118.9° | 120.0° |
| C11 | C10 | C9 | H9 | 60.6° | 60.0° |
| C11 | C10 | C9 | H10 | 58.6° | 60.0° |
| C10 | C11 | C16 | H11 | 2.0° | 0.1° |
| C10 | C11 | C12 | H13 | 1.8° | 0.0° |
| C9 | C10 | C11 | C12 | 91.5° | 90.0° |
| C10 | C9 | N2 | H9 | 120.4° | 120.0° |
| C10 | C9 | N2 | H10 | 120.4° | 120.0° |
| C10 | C9 | N2 | S1 | 171.8° | 165.0° |
| C9 | C10 | H4 | H5 | 118.9° | 120.0° |
| C10 | C9 | N2 | H8 | 66.8° | 15.0° |
| C10 | C9 | H9 | H10 | 118.7° | 120.0° |
| C3 | C4 | S1 | N2 | 69.9° | 65.0° |
| C3 | C4 | S1 | O2 | 44.8° | 48.6° |
| C3 | C4 | S1 | C5 | 178.3° | 180.0° |
| C3 | C4 | S1 | O1 | 175.2° | 178.5° |
| C3 | C4 | C5 | C6 | 1.0° | 0.1° |
| C3 | C4 | C5 | H1 | 179.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C11 | C10 | H4 | 148.2° | 30.1° |
| C12 | C11 | C10 | H5 | 28.9° | 150.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C12 | C11 | C16 | H11 | 179.3° | 180.0° |
| C9 | N2 | S1 | H8 | 121.3° | 179.9° |
| C9 | N2 | S1 | O2 | 176.6° | 48.5° |
| C9 | N2 | S1 | C4 | 61.6° | 65.0° |
| C9 | N2 | S1 | O1 | 54.0° | 178.6° |
| N2 | C9 | C10 | H4 | 58.7° | 60.0° |
| N2 | C9 | C10 | H5 | 60.6° | 60.0° |
| N2 | C9 | H9 | H10 | 118.8° | 120.0° |
| N2 | S1 | O2 | C4 | 114.9° | 114.1° |
| N2 | S1 | O2 | O1 | 121.6° | 123.0° |
| N2 | S1 | C4 | O1 | 115.0° | 113.6° |
| N2 | S1 | C4 | C5 | 108.5° | 115.1° |
| S1 | N2 | C9 | H9 | 51.4° | 44.9° |
| S1 | N2 | C9 | H10 | 67.7° | 75.0° |
| O2 | S1 | C4 | O1 | 130.4° | 132.9° |
| O2 | S1 | C4 | C5 | 136.9° | 131.4° |
| O2 | S1 | N2 | H8 | 55.3° | 131.4° |
| C14 | C13 | C12 | H6 | 180.0° | 179.8° |
| C13 | C14 | C15 | H7 | 179.8° | 179.9° |
| C14 | C13 | C12 | H13 | 179.9° | 179.7° |
| C7 | C6 | C5 | C4 | 0.7° | 0.1° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H1 | 179.3° | 180.0° |
| S1 | C4 | C5 | C6 | 177.4° | 180.0° |
| S1 | C4 | C5 | H1 | 2.7° | 0.1° |
| C4 | S1 | N2 | H8 | 59.7° | 115.0° |
| C5 | C4 | S1 | O1 | 6.5° | 1.5° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | H2 | 179.3° | 180.0° |
| C12 | C13 | C14 | H12 | 179.5° | 179.7° |
| O1 | S1 | N2 | H8 | 175.3° | 1.5° |
| C5 | C6 | C7 | H3 | 179.7° | 180.0° |
| H1 | C5 | C6 | H2 | 0.7° | 0.1° |
| H2 | C6 | C7 | H3 | 0.3° | 0.1° |
| H4 | C10 | C9 | H9 | 179.1° | 60.0° |
| H4 | C10 | C9 | H10 | 61.8° | 180.0° |
| H5 | C10 | C9 | H9 | 59.8° | 180.0° |
| H5 | C10 | C9 | H10 | 179.0° | 60.0° |
| H6 | C13 | C14 | H12 | 0.5° | 0.0° |
| H6 | C13 | C12 | H13 | 0.1° | 0.0° |
| H7 | C15 | C16 | H11 | 0.4° | 0.1° |
| H7 | C15 | C14 | H12 | 0.2° | 0.0° |
| H8 | N2 | C9 | H9 | 172.8° | 135.0° |
| H8 | N2 | C9 | H10 | 53.6° | 105.1° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
