LKW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C13 | doub | 1.22Å | 1.26Å | |
| C13 | C12 | sing | 1.48Å | 1.39Å | |
| C13 | O14 | sing | 1.35Å | 1.25Å | |
| C12 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.39Å | |
| N7 | C8 | doub | 1.31Å | 1.34Å | Aromatic |
| N7 | C6 | sing | 1.34Å | 1.34Å | Aromatic |
| N5 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | N4 | sing | 1.40Å | 1.16Å | Aromatic |
| C8 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C23 | sing | 1.47Å | 1.34Å | Aromatic |
| N4 | C3 | sing | 1.35Å | 1.33Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C3 | doub | 1.39Å | 1.34Å | Aromatic |
| C23 | C19 | sing | 1.46Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.33Å | |
| C19 | C20 | sing | 1.48Å | 1.40Å | |
| O21 | C20 | doub | 1.21Å | 1.25Å | |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | O22 | sing | 1.35Å | 1.25Å | |
| C26 | C27 | sing | 1.51Å | 1.39Å | |
| C26 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C28 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H6 | sing | 1.09Å | 1.10Å | |
| C27 | H7 | sing | 1.09Å | 1.10Å | |
| C27 | H8 | sing | 1.09Å | 1.10Å | |
| C29 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| O22 | H13 | sing | 0.97Å | 0.95Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| O14 | H15 | sing | 0.97Å | 0.95Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C13 | C12 | 120.9° | 120.0° |
| O15 | C13 | O14 | 120.3° | 120.0° |
| C12 | C13 | O14 | 118.8° | 120.0° |
| C13 | C12 | C16 | 120.5° | 120.0° |
| C13 | C12 | C11 | 119.4° | 120.0° |
| C13 | O14 | H15 | 109.5° | 117.0° |
| C16 | C12 | C11 | 120.1° | 119.9° |
| C12 | C16 | C17 | 119.1° | 120.0° |
| C12 | C16 | H16 | 120.4° | 120.0° |
| C12 | C11 | C10 | 121.0° | 120.0° |
| C12 | C11 | H3 | 119.5° | 120.1° |
| C16 | C17 | C9 | 120.6° | 120.0° |
| C17 | C16 | H16 | 120.4° | 120.0° |
| C16 | C17 | H17 | 119.7° | 120.0° |
| C11 | C10 | C9 | 118.6° | 120.0° |
| C11 | C10 | H1 | 120.7° | 120.0° |
| C10 | C11 | H3 | 119.5° | 119.9° |
| C17 | C9 | C10 | 120.6° | 120.0° |
| C17 | C9 | C8 | 118.0° | 120.0° |
| C9 | C17 | H17 | 119.7° | 119.9° |
| C10 | C9 | C8 | 121.3° | 120.0° |
| C9 | C10 | H1 | 120.7° | 120.0° |
| C9 | C8 | N7 | 118.6° | 118.4° |
| C9 | C8 | C18 | 121.8° | 118.4° |
| C8 | N7 | C6 | 120.8° | 122.2° |
| N7 | C8 | C18 | 119.5° | 123.1° |
| N7 | C6 | N5 | 129.6° | 134.2° |
| N7 | C6 | C23 | 121.5° | 119.1° |
| C6 | N5 | N4 | 110.2° | 109.3° |
| N5 | C6 | C23 | 108.8° | 106.7° |
| N5 | N4 | C3 | 109.8° | 109.8° |
| N5 | N4 | H12 | 125.1° | 125.1° |
| C8 | C18 | C19 | 118.9° | 120.0° |
| C8 | C18 | H14 | 120.5° | 120.0° |
| C6 | C23 | C3 | 101.7° | 106.7° |
| C6 | C23 | C19 | 120.3° | 118.2° |
| N4 | C3 | C23 | 109.4° | 107.5° |
| N4 | C3 | C2 | 121.2° | 126.2° |
| C3 | N4 | H12 | 125.1° | 125.1° |
| C25 | C24 | C2 | 119.1° | 119.9° |
| C24 | C25 | C26 | 120.5° | 120.1° |
| C24 | C25 | H10 | 119.7° | 119.9° |
| C25 | C24 | H11 | 120.5° | 120.1° |
| C24 | C2 | C3 | 121.7° | 120.1° |
| C24 | C2 | C1 | 120.1° | 119.7° |
| C2 | C24 | H11 | 120.4° | 120.1° |
| C18 | C19 | C23 | 118.9° | 117.2° |
| C18 | C19 | C20 | 116.4° | 121.4° |
| C19 | C18 | H14 | 120.5° | 120.0° |
| C3 | C23 | C19 | 137.9° | 135.1° |
| C23 | C3 | C2 | 129.3° | 126.3° |
| C23 | C19 | C20 | 124.6° | 121.4° |
| C3 | C2 | C1 | 118.1° | 120.2° |
| C19 | C20 | O21 | 120.3° | 120.0° |
| C19 | C20 | O22 | 120.7° | 120.0° |
| O21 | C20 | O22 | 118.9° | 120.0° |
| C25 | C26 | C27 | 120.2° | 119.8° |
| C25 | C26 | C29 | 120.4° | 120.4° |
| C26 | C25 | H10 | 119.7° | 119.9° |
| C2 | C1 | C29 | 120.9° | 119.9° |
| C2 | C1 | H2 | 119.5° | 120.1° |
| C20 | O22 | H13 | 109.5° | 117.0° |
| C27 | C26 | C29 | 119.4° | 119.8° |
| C26 | C27 | C28 | 109.2° | 109.5° |
| C26 | C27 | H7 | 109.5° | 109.4° |
| C26 | C27 | H8 | 109.6° | 109.5° |
| C26 | C29 | C1 | 119.0° | 120.1° |
| C26 | C29 | H9 | 120.5° | 119.9° |
| C29 | C1 | H2 | 119.5° | 120.0° |
| C1 | C29 | H9 | 120.5° | 120.0° |
| C27 | C28 | H4 | 109.5° | 109.5° |
| C27 | C28 | H5 | 109.5° | 109.5° |
| C27 | C28 | H6 | 109.5° | 109.5° |
| C28 | C27 | H7 | 109.6° | 109.5° |
| C28 | C27 | H8 | 109.5° | 109.5° |
| H4 | C28 | H5 | 109.5° | 109.5° |
| H4 | C28 | H6 | 109.5° | 109.4° |
| H5 | C28 | H6 | 109.4° | 109.5° |
| H7 | C27 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C13 | C12 | O14 | 179.2° | 180.0° |
| O15 | C13 | C12 | C16 | 19.8° | 0.1° |
| O15 | C13 | C12 | C11 | 160.2° | 179.3° |
| O15 | C13 | O14 | H15 | 0.0° | 0.0° |
| C13 | C12 | C16 | C11 | 180.0° | 179.3° |
| C13 | C12 | C16 | C17 | 179.7° | 180.0° |
| C13 | C12 | C11 | C10 | 180.0° | 179.8° |
| C13 | C12 | C11 | H3 | 0.0° | 0.2° |
| C12 | C13 | O14 | H15 | 179.2° | 180.0° |
| C13 | C12 | C16 | H16 | 0.3° | 0.6° |
| O14 | C13 | C12 | C16 | 159.4° | 180.0° |
| O14 | C13 | C12 | C11 | 20.6° | 0.7° |
| C12 | C16 | C17 | H16 | 180.0° | 179.4° |
| C16 | C12 | C11 | C10 | 0.0° | 0.4° |
| C12 | C16 | C17 | C9 | 0.7° | 0.4° |
| C16 | C12 | C11 | H3 | 180.0° | 179.5° |
| C12 | C16 | C17 | H17 | 179.3° | 180.0° |
| C11 | C12 | C16 | C17 | 0.3° | 0.7° |
| C12 | C11 | C10 | H3 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.3° | 0.0° |
| C12 | C11 | C10 | H1 | 179.7° | 179.7° |
| C11 | C12 | C16 | H16 | 179.7° | 179.9° |
| C16 | C17 | C9 | H17 | 180.0° | 179.5° |
| C16 | C17 | C9 | C10 | 1.0° | 0.0° |
| C16 | C17 | C9 | C8 | 178.1° | 179.9° |
| C11 | C10 | C9 | C17 | 0.7° | 0.3° |
| C11 | C10 | C9 | H1 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 177.7° | 179.7° |
| C17 | C9 | C10 | C8 | 177.0° | 179.9° |
| C17 | C9 | C8 | N7 | 17.7° | 179.4° |
| C17 | C9 | C8 | C18 | 158.3° | 0.0° |
| C17 | C9 | C10 | H1 | 179.2° | 179.9° |
| C9 | C17 | C16 | H16 | 179.2° | 179.8° |
| C10 | C9 | C8 | N7 | 165.3° | 0.6° |
| C10 | C9 | C8 | C18 | 18.7° | 180.0° |
| C9 | C10 | C11 | H3 | 179.7° | 180.0° |
| C10 | C9 | C17 | H17 | 179.0° | 179.5° |
| C9 | C8 | N7 | C18 | 176.1° | 179.4° |
| C9 | C8 | N7 | C6 | 178.2° | 179.8° |
| C9 | C8 | C18 | C19 | 178.0° | 179.9° |
| C8 | C9 | C10 | H1 | 2.3° | 0.0° |
| C9 | C8 | C18 | H14 | 2.1° | 0.7° |
| C8 | C9 | C17 | H17 | 2.0° | 0.6° |
| C8 | N7 | C6 | N5 | 178.8° | 179.7° |
| C8 | N7 | C6 | C23 | 1.2° | 0.0° |
| N7 | C8 | C18 | C19 | 2.0° | 0.7° |
| N7 | C8 | C18 | H14 | 178.0° | 179.9° |
| N7 | C6 | N5 | C23 | 180.0° | 179.7° |
| N7 | C6 | N5 | N4 | 179.9° | 179.7° |
| C6 | N7 | C8 | C18 | 2.2° | 0.4° |
| N7 | C6 | C23 | C3 | 179.4° | 179.8° |
| N7 | C6 | C23 | C19 | 0.1° | 0.2° |
| C6 | N5 | N4 | C3 | 0.5° | 0.0° |
| N5 | C6 | C23 | C3 | 0.7° | 0.0° |
| N5 | C6 | C23 | C19 | 180.0° | 180.0° |
| C6 | N5 | N4 | H12 | 179.5° | 180.0° |
| N4 | N5 | C6 | C23 | 0.1° | 0.0° |
| N5 | N4 | C3 | H12 | 180.0° | 180.0° |
| N5 | N4 | C3 | C23 | 1.0° | 0.0° |
| N5 | N4 | C3 | C2 | 177.8° | 180.0° |
| C8 | C18 | C19 | H14 | 180.0° | 179.3° |
| C8 | C18 | C19 | C23 | 0.9° | 0.4° |
| C8 | C18 | C19 | C20 | 178.6° | 179.5° |
| C6 | C23 | C3 | N4 | 0.9° | 0.0° |
| C6 | C23 | C19 | C18 | 0.1° | 0.0° |
| C6 | C23 | C3 | C19 | 179.1° | 180.0° |
| C6 | C23 | C3 | C2 | 177.5° | 180.0° |
| C6 | C23 | C19 | C20 | 179.6° | 179.9° |
| N4 | C3 | C2 | C24 | 61.2° | 129.0° |
| N4 | C3 | C23 | C2 | 176.6° | 180.0° |
| N4 | C3 | C23 | C19 | 179.9° | 180.0° |
| N4 | C3 | C2 | C1 | 114.9° | 51.1° |
| C25 | C24 | C2 | H11 | 180.0° | 179.6° |
| C25 | C24 | C2 | C3 | 178.4° | 180.0° |
| C24 | C25 | C26 | H10 | 180.0° | 180.0° |
| C25 | C24 | C2 | C1 | 2.5° | 0.1° |
| C24 | C25 | C26 | C27 | 179.8° | 179.9° |
| C24 | C25 | C26 | C29 | 0.2° | 0.5° |
| C24 | C2 | C3 | C23 | 122.6° | 51.1° |
| C24 | C2 | C3 | C1 | 176.1° | 180.0° |
| C2 | C24 | C25 | C26 | 1.2° | 0.3° |
| C24 | C2 | C1 | C29 | 2.7° | 0.0° |
| C24 | C2 | C1 | H2 | 177.3° | 179.8° |
| C2 | C24 | C25 | H10 | 178.8° | 179.7° |
| C18 | C19 | C23 | C3 | 178.9° | 180.0° |
| C18 | C19 | C23 | C20 | 179.5° | 179.9° |
| C18 | C19 | C20 | O21 | 122.5° | 138.1° |
| C18 | C19 | C20 | O22 | 54.7° | 41.9° |
| C3 | C23 | C19 | C20 | 0.6° | 0.1° |
| C23 | C3 | C2 | C1 | 61.3° | 128.9° |
| C23 | C3 | N4 | H12 | 179.1° | 180.0° |
| C19 | C23 | C3 | C2 | 3.4° | 0.0° |
| C23 | C19 | C20 | O21 | 57.0° | 41.8° |
| C23 | C19 | C20 | O22 | 125.8° | 138.1° |
| C23 | C19 | C18 | H14 | 179.1° | 179.7° |
| C3 | C2 | C1 | C29 | 178.8° | 180.0° |
| C3 | C2 | C1 | H2 | 1.2° | 0.2° |
| C3 | C2 | C24 | H11 | 1.6° | 0.3° |
| C2 | C3 | N4 | H12 | 2.2° | 0.0° |
| C19 | C20 | O21 | O22 | 177.3° | 179.9° |
| C19 | C20 | O22 | H13 | 177.3° | 180.0° |
| C20 | C19 | C18 | H14 | 1.3° | 0.3° |
| O21 | C20 | O22 | H13 | 0.0° | 0.0° |
| C25 | C26 | C27 | C29 | 179.6° | 179.5° |
| C25 | C26 | C29 | C1 | 0.4° | 0.5° |
| C25 | C26 | C27 | C28 | 95.2° | 90.5° |
| C25 | C26 | C27 | H7 | 144.9° | 149.5° |
| C25 | C26 | C27 | H8 | 24.8° | 29.5° |
| C25 | C26 | C29 | H9 | 179.6° | 179.4° |
| C26 | C25 | C24 | H11 | 178.8° | 180.0° |
| C2 | C1 | C29 | C26 | 1.6° | 0.2° |
| C2 | C1 | C29 | H2 | 180.0° | 179.8° |
| C2 | C1 | C29 | H9 | 178.4° | 179.7° |
| C1 | C2 | C24 | H11 | 177.6° | 179.7° |
| C27 | C26 | C29 | C1 | 180.0° | 180.0° |
| C26 | C27 | C28 | H7 | 120.0° | 120.0° |
| C26 | C27 | C28 | H8 | 120.0° | 120.0° |
| C26 | C27 | C28 | H4 | 180.0° | 60.0° |
| C26 | C27 | C28 | H5 | 60.0° | 60.0° |
| C26 | C27 | C28 | H6 | 60.0° | 180.0° |
| C26 | C27 | H7 | H8 | 120.1° | 120.0° |
| C27 | C26 | C29 | H9 | 0.0° | 0.1° |
| C27 | C26 | C25 | H10 | 0.2° | 0.1° |
| C26 | C29 | C1 | H9 | 180.0° | 179.9° |
| C29 | C26 | C27 | C28 | 84.5° | 89.9° |
| C26 | C29 | C1 | H2 | 178.4° | 180.0° |
| C29 | C26 | C27 | H7 | 35.5° | 30.1° |
| C29 | C26 | C27 | H8 | 155.6° | 150.0° |
| C29 | C26 | C25 | H10 | 179.8° | 179.5° |
| C27 | C28 | H4 | H5 | 120.0° | 120.1° |
| C27 | C28 | H4 | H6 | 120.0° | 120.0° |
| C27 | C28 | H5 | H6 | 120.0° | 120.0° |
| C28 | C27 | H7 | H8 | 120.1° | 120.0° |
| H1 | C10 | C11 | H3 | 0.3° | 0.4° |
| H2 | C1 | C29 | H9 | 1.6° | 0.1° |
| H4 | C28 | H5 | H6 | 120.0° | 119.9° |
| H4 | C28 | C27 | H7 | 60.1° | 59.9° |
| H4 | C28 | C27 | H8 | 60.0° | 179.9° |
| H5 | C28 | C27 | H7 | 179.9° | 180.0° |
| H5 | C28 | C27 | H8 | 60.0° | 60.0° |
| H6 | C28 | C27 | H7 | 60.0° | 60.0° |
| H6 | C28 | C27 | H8 | 179.9° | 60.0° |
| H10 | C25 | C24 | H11 | 1.2° | 0.1° |
| H16 | C16 | C17 | H17 | 0.8° | 0.7° |
