LEK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C15 | sing | 1.76Å | 1.71Å | Aromatic |
| S | C16 | sing | 1.71Å | 1.71Å | Aromatic |
| C15 | C14 | doub | 1.35Å | 1.36Å | Aromatic |
| C16 | N2 | doub | 1.29Å | 1.30Å | Aromatic |
| C14 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.48Å | 1.47Å | |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.37Å | 1.39Å | Aromatic |
| C13 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.46Å | Aromatic |
| C18 | N | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C1 | sing | 1.46Å | 1.46Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.50Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 1.01Å | 1.00Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | S | C16 | 90.6° | 90.5° |
| S | C15 | C14 | 110.2° | 107.9° |
| S | C15 | H12 | 124.9° | 126.0° |
| S | C16 | N2 | 113.0° | 110.5° |
| S | C16 | H20 | 123.5° | 124.8° |
| C15 | C14 | N2 | 113.3° | 114.0° |
| C15 | C14 | C13 | 125.0° | 123.0° |
| C14 | C15 | H12 | 124.9° | 126.1° |
| C16 | N2 | C14 | 112.8° | 117.2° |
| N2 | C16 | H20 | 123.5° | 124.7° |
| N2 | C14 | C13 | 121.6° | 123.0° |
| C14 | C13 | C12 | 120.5° | 119.9° |
| C14 | C13 | C17 | 119.8° | 119.9° |
| C13 | C12 | C11 | 121.2° | 120.3° |
| C12 | C13 | C17 | 119.6° | 120.3° |
| C13 | C12 | H11 | 119.4° | 119.8° |
| C12 | C11 | C10 | 119.6° | 120.1° |
| C12 | C11 | H10 | 120.2° | 120.0° |
| C11 | C12 | H11 | 119.4° | 119.9° |
| C13 | C17 | C18 | 118.8° | 119.8° |
| C13 | C17 | H19 | 120.6° | 120.1° |
| C11 | C10 | C18 | 118.9° | 120.2° |
| C11 | C10 | C9 | 134.7° | 133.3° |
| C10 | C11 | H10 | 120.2° | 120.0° |
| C17 | C18 | C10 | 121.9° | 119.3° |
| C17 | C18 | N | 128.8° | 132.3° |
| C18 | C17 | H19 | 120.6° | 120.1° |
| C18 | C10 | C9 | 106.4° | 106.5° |
| C10 | C18 | N | 109.3° | 108.4° |
| C10 | C9 | C8 | 134.5° | 133.4° |
| C10 | C9 | C2 | 106.5° | 106.5° |
| C18 | N | C2 | 108.4° | 110.3° |
| C18 | N | C1 | 125.8° | 124.9° |
| C8 | C9 | C2 | 119.0° | 120.1° |
| C9 | C8 | C5 | 120.8° | 119.8° |
| C9 | C8 | H9 | 119.6° | 120.1° |
| C9 | C2 | N | 109.3° | 108.4° |
| C9 | C2 | C3 | 121.2° | 119.3° |
| C8 | C5 | C6 | 120.2° | 119.9° |
| C8 | C5 | C4 | 119.0° | 120.3° |
| C5 | C8 | H9 | 119.6° | 120.2° |
| C2 | N | C1 | 125.7° | 124.8° |
| N | C2 | C3 | 129.4° | 132.3° |
| N | C1 | C | 112.0° | 109.5° |
| N | C1 | H14 | 108.8° | 109.5° |
| N | C1 | H15 | 108.8° | 109.5° |
| C2 | C3 | C4 | 118.5° | 120.0° |
| C2 | C3 | H13 | 120.8° | 120.0° |
| C | C1 | H14 | 108.9° | 109.4° |
| C | C1 | H15 | 108.8° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.5° |
| C6 | C5 | C4 | 120.7° | 119.8° |
| C5 | C6 | N1 | 113.5° | 109.5° |
| C5 | C6 | H2 | 108.5° | 109.5° |
| C5 | C6 | H3 | 108.5° | 109.5° |
| C5 | C4 | C3 | 121.4° | 120.6° |
| C5 | C4 | H1 | 119.3° | 119.8° |
| C6 | N1 | C7 | 111.6° | 111.0° |
| N1 | C6 | H2 | 108.5° | 109.5° |
| N1 | C6 | H3 | 108.5° | 109.5° |
| C6 | N1 | H4 | 108.9° | 111.0° |
| C7 | N1 | H4 | 108.9° | 111.0° |
| N1 | C7 | H6 | 109.5° | 109.5° |
| N1 | C7 | H7 | 109.4° | 109.5° |
| N1 | C7 | H8 | 109.5° | 109.4° |
| C3 | C4 | H1 | 119.3° | 119.7° |
| C4 | C3 | H13 | 120.7° | 120.0° |
| H2 | C6 | H3 | 109.4° | 109.4° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H6 | C7 | H8 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.4° | 109.5° |
| H16 | C | H17 | 109.4° | 109.5° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C15 | C14 | H12 | 180.0° | 179.9° |
| C15 | S | C16 | N2 | 0.1° | 0.0° |
| S | C15 | C14 | N2 | 0.0° | 0.0° |
| S | C15 | C14 | C13 | 179.3° | 180.0° |
| C15 | S | C16 | H20 | 180.0° | 179.9° |
| C16 | S | C15 | C14 | 0.0° | 0.0° |
| S | C16 | N2 | H20 | 180.0° | 179.9° |
| S | C16 | N2 | C14 | 0.1° | 0.0° |
| C16 | S | C15 | H12 | 180.0° | 179.9° |
| C15 | C14 | N2 | C16 | 0.0° | 0.0° |
| C15 | C14 | N2 | C13 | 179.3° | 180.0° |
| C15 | C14 | C13 | C12 | 5.9° | 5.0° |
| C15 | C14 | C13 | C17 | 175.5° | 175.0° |
| C16 | N2 | C14 | C13 | 179.3° | 180.0° |
| N2 | C14 | C13 | C12 | 173.3° | 175.0° |
| N2 | C14 | C13 | C17 | 5.3° | 5.0° |
| N2 | C14 | C15 | H12 | 180.0° | 180.0° |
| C14 | N2 | C16 | H20 | 180.0° | 179.9° |
| C14 | C13 | C12 | C17 | 178.6° | 180.0° |
| C14 | C13 | C12 | C11 | 177.3° | 179.9° |
| C14 | C13 | C17 | C18 | 178.0° | 180.0° |
| C14 | C13 | C12 | H11 | 2.7° | 0.0° |
| C13 | C14 | C15 | H12 | 0.7° | 0.1° |
| C14 | C13 | C17 | H19 | 2.0° | 0.0° |
| C13 | C12 | C11 | H11 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.6° | 0.0° |
| C12 | C13 | C17 | C18 | 0.6° | 0.0° |
| C13 | C12 | C11 | H10 | 179.4° | 180.0° |
| C12 | C13 | C17 | H19 | 179.4° | 180.0° |
| C11 | C12 | C13 | C17 | 1.2° | 0.1° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | C18 | 0.7° | 0.0° |
| C12 | C11 | C10 | C9 | 178.5° | 180.0° |
| C13 | C17 | C18 | H19 | 180.0° | 180.0° |
| C13 | C17 | C18 | C10 | 0.8° | 0.0° |
| C13 | C17 | C18 | N | 179.2° | 180.0° |
| C17 | C13 | C12 | H11 | 178.7° | 180.0° |
| C11 | C10 | C18 | C17 | 1.4° | 0.0° |
| C11 | C10 | C18 | C9 | 179.5° | 180.0° |
| C11 | C10 | C18 | N | 179.9° | 180.0° |
| C11 | C10 | C9 | C8 | 1.9° | 0.1° |
| C11 | C10 | C9 | C2 | 179.8° | 180.0° |
| C10 | C11 | C12 | H11 | 179.4° | 180.0° |
| C17 | C18 | C10 | N | 178.7° | 180.0° |
| C17 | C18 | C10 | C9 | 178.0° | 180.0° |
| C17 | C18 | N | C2 | 178.3° | 180.0° |
| C17 | C18 | N | C1 | 2.3° | 0.0° |
| C18 | C10 | C9 | C8 | 177.4° | 180.0° |
| C18 | C10 | C9 | C2 | 0.8° | 0.0° |
| C10 | C18 | N | C2 | 0.3° | 0.0° |
| C10 | C18 | N | C1 | 176.3° | 180.0° |
| C18 | C10 | C11 | H10 | 179.3° | 180.0° |
| C10 | C18 | C17 | H19 | 179.2° | 180.0° |
| C9 | C10 | C18 | N | 0.7° | 0.0° |
| C10 | C9 | C8 | C2 | 178.1° | 180.0° |
| C10 | C9 | C8 | C5 | 178.1° | 179.9° |
| C10 | C9 | C2 | N | 0.7° | 0.0° |
| C10 | C9 | C2 | C3 | 179.4° | 179.7° |
| C10 | C9 | C8 | H9 | 1.9° | 0.0° |
| C9 | C10 | C11 | H10 | 1.5° | 0.0° |
| C18 | N | C2 | C9 | 0.3° | 0.0° |
| C18 | N | C2 | C1 | 176.1° | 180.0° |
| C18 | N | C2 | C3 | 178.8° | 179.7° |
| C18 | N | C1 | C | 87.7° | 90.0° |
| C18 | N | C1 | H14 | 151.9° | 150.0° |
| C18 | N | C1 | H15 | 32.7° | 30.0° |
| N | C18 | C17 | H19 | 0.8° | 0.0° |
| C9 | C8 | C5 | H9 | 180.0° | 180.0° |
| C8 | C9 | C2 | N | 177.9° | 180.0° |
| C8 | C9 | C2 | C3 | 0.8° | 0.3° |
| C9 | C8 | C5 | C6 | 177.5° | 180.0° |
| C9 | C8 | C5 | C4 | 0.8° | 0.1° |
| C2 | C9 | C8 | C5 | 0.0° | 0.0° |
| C9 | C2 | N | C3 | 178.5° | 179.7° |
| C9 | C2 | N | C1 | 175.8° | 180.0° |
| C9 | C2 | C3 | C4 | 0.8° | 0.5° |
| C2 | C9 | C8 | H9 | 180.0° | 180.0° |
| C9 | C2 | C3 | H13 | 179.2° | 179.8° |
| C8 | C5 | C6 | C4 | 178.2° | 180.0° |
| C8 | C5 | C6 | N1 | 86.4° | 90.0° |
| C8 | C5 | C4 | C3 | 0.8° | 0.3° |
| C8 | C5 | C4 | H1 | 179.2° | 180.0° |
| C8 | C5 | C6 | H2 | 153.0° | 30.0° |
| C8 | C5 | C6 | H3 | 34.2° | 149.9° |
| C2 | N | C1 | C | 87.7° | 90.0° |
| N | C2 | C3 | C4 | 177.6° | 179.8° |
| N | C2 | C3 | H13 | 2.4° | 0.1° |
| C2 | N | C1 | H14 | 32.7° | 30.0° |
| C2 | N | C1 | H15 | 151.9° | 150.0° |
| C1 | N | C2 | C3 | 2.8° | 0.3° |
| N | C1 | C | H14 | 120.4° | 120.0° |
| N | C1 | C | H15 | 120.4° | 120.0° |
| N | C1 | H14 | H15 | 118.8° | 120.0° |
| N | C1 | C | H16 | 180.0° | 60.0° |
| N | C1 | C | H17 | 60.0° | 60.0° |
| N | C1 | C | H18 | 60.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.6° |
| C2 | C3 | C4 | H13 | 180.0° | 179.7° |
| C2 | C3 | C4 | H1 | 179.9° | 179.7° |
| C | C1 | H14 | H15 | 118.9° | 119.9° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C5 | C6 | N1 | H2 | 120.6° | 120.0° |
| C5 | C6 | N1 | H3 | 120.6° | 120.0° |
| C5 | C6 | N1 | C7 | 170.6° | 179.9° |
| C6 | C5 | C4 | C3 | 177.4° | 179.7° |
| C6 | C5 | C4 | H1 | 2.6° | 0.0° |
| C5 | C6 | H2 | H3 | 118.2° | 120.0° |
| C5 | C6 | N1 | H4 | 69.1° | 56.1° |
| C6 | C5 | C8 | H9 | 2.5° | 0.0° |
| C4 | C5 | C6 | N1 | 95.3° | 90.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | H2 | 25.3° | 150.0° |
| C4 | C5 | C6 | H3 | 144.0° | 30.0° |
| C4 | C5 | C8 | H9 | 179.2° | 180.0° |
| C5 | C4 | C3 | H13 | 179.9° | 179.7° |
| C6 | N1 | C7 | H4 | 120.3° | 124.0° |
| N1 | C6 | H2 | H3 | 118.2° | 120.0° |
| C6 | N1 | C7 | H6 | 180.0° | 180.0° |
| C6 | N1 | C7 | H7 | 60.0° | 59.9° |
| C6 | N1 | C7 | H8 | 60.0° | 60.1° |
| C7 | N1 | C6 | H2 | 50.0° | 59.9° |
| C7 | N1 | C6 | H3 | 68.8° | 60.0° |
| N1 | C7 | H6 | H7 | 120.0° | 120.1° |
| N1 | C7 | H6 | H8 | 120.0° | 120.0° |
| N1 | C7 | H7 | H8 | 120.0° | 120.0° |
| H1 | C4 | C3 | H13 | 0.1° | 0.0° |
| H2 | C6 | N1 | H4 | 170.3° | 176.0° |
| H3 | C6 | N1 | H4 | 51.6° | 64.0° |
| H4 | N1 | C7 | H6 | 59.7° | 56.0° |
| H4 | N1 | C7 | H7 | 179.7° | 176.1° |
| H4 | N1 | C7 | H8 | 60.3° | 63.9° |
| H6 | C7 | H7 | H8 | 120.0° | 120.0° |
| H10 | C11 | C12 | H11 | 0.6° | 0.0° |
| H14 | C1 | C | H16 | 59.6° | 180.0° |
| H14 | C1 | C | H17 | 179.6° | 60.1° |
| H14 | C1 | C | H18 | 60.4° | 60.0° |
| H15 | C1 | C | H16 | 59.6° | 60.0° |
| H15 | C1 | C | H17 | 60.4° | 180.0° |
| H15 | C1 | C | H18 | 179.6° | 60.0° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
