LUI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | O24 | sing | 1.36Å | 1.39Å | |
| C6 | C1 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | N8 | sing | 1.35Å | 1.35Å | |
| C7 | O23 | doub | 1.22Å | 1.25Å | |
| C7 | C2 | sing | 1.47Å | 1.50Å | |
| C10 | C3 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | doub | 1.36Å | 1.49Å | |
| C10 | C11 | sing | 1.48Å | 1.48Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C9 | sing | 1.51Å | 1.52Å | |
| C17 | N18 | sing | 1.47Å | 1.46Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C22 | sing | 1.53Å | 1.51Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C26 | O28 | doub | 1.21Å | 1.25Å | |
| C26 | N27 | sing | 1.35Å | 1.34Å | |
| C26 | C25 | sing | 1.51Å | 1.52Å | |
| C25 | O24 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.41Å | 1.38Å | Aromatic |
| C9 | N8 | sing | 1.36Å | 1.36Å | |
| N8 | C19 | sing | 1.47Å | 1.48Å | |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| N27 | HN2A | sing | 0.97Å | 1.00Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N18 | HN18 | sing | 1.01Å | 1.00Å | |
| N18 | HN1A | sing | 1.01Å | 1.00Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 120.2° | 119.3° |
| C4 | C5 | C6 | 118.0° | 120.6° |
| C4 | C5 | O24 | 119.1° | 119.7° |
| C5 | C4 | H4 | 119.9° | 120.3° |
| C4 | C3 | C10 | 121.0° | 121.9° |
| C4 | C3 | C2 | 121.5° | 119.8° |
| C3 | C4 | H4 | 119.9° | 120.4° |
| C6 | C5 | O24 | 122.9° | 119.7° |
| C5 | C6 | C1 | 121.6° | 120.8° |
| C5 | C6 | H6 | 119.2° | 119.5° |
| C5 | O24 | C25 | 121.8° | 117.0° |
| C6 | C1 | C2 | 119.6° | 119.7° |
| C1 | C6 | H6 | 119.2° | 119.6° |
| C6 | C1 | H1 | 120.2° | 120.2° |
| N8 | C7 | O23 | 119.0° | 120.2° |
| N8 | C7 | C2 | 122.5° | 119.5° |
| C7 | N8 | C9 | 120.6° | 122.4° |
| C7 | N8 | C19 | 116.7° | 118.8° |
| O23 | C7 | C2 | 118.5° | 120.3° |
| C7 | C2 | C1 | 121.4° | 121.9° |
| C7 | C2 | C3 | 119.5° | 118.3° |
| C3 | C10 | C9 | 119.4° | 119.1° |
| C3 | C10 | C11 | 118.8° | 120.4° |
| C10 | C3 | C2 | 117.6° | 118.4° |
| C9 | C10 | C11 | 121.6° | 120.4° |
| C10 | C9 | C17 | 117.0° | 118.9° |
| C10 | C9 | N8 | 120.5° | 122.2° |
| C10 | C11 | C16 | 125.1° | 120.2° |
| C10 | C11 | C12 | 115.0° | 120.1° |
| C14 | C13 | C12 | 119.0° | 120.2° |
| C13 | C14 | C15 | 119.9° | 120.2° |
| C14 | C13 | H13 | 120.5° | 119.9° |
| C13 | C14 | H14 | 120.1° | 119.9° |
| C13 | C12 | C11 | 121.4° | 119.9° |
| C12 | C13 | H13 | 120.5° | 119.9° |
| C13 | C12 | H12 | 119.3° | 120.1° |
| C16 | C15 | C14 | 120.9° | 120.1° |
| C15 | C16 | C11 | 118.9° | 120.0° |
| C16 | C15 | H15 | 119.6° | 120.0° |
| C15 | C16 | H16 | 120.6° | 120.0° |
| C14 | C15 | H15 | 119.5° | 119.9° |
| C15 | C14 | H14 | 120.1° | 119.9° |
| C9 | C17 | N18 | 112.8° | 109.5° |
| C17 | C9 | N8 | 122.5° | 118.9° |
| C9 | C17 | H17 | 108.4° | 109.5° |
| C9 | C17 | H17A | 108.4° | 109.4° |
| N18 | C17 | H17 | 108.4° | 109.5° |
| N18 | C17 | H17A | 108.4° | 109.5° |
| C17 | N18 | HN18 | 109.5° | 111.0° |
| C17 | N18 | HN1A | 109.4° | 111.0° |
| C21 | C20 | C22 | 107.3° | 109.5° |
| C21 | C20 | C19 | 112.3° | 109.4° |
| C21 | C20 | H20 | 110.0° | 109.5° |
| C20 | C21 | H21 | 109.5° | 109.5° |
| C20 | C21 | H21A | 109.5° | 109.5° |
| C20 | C21 | H21B | 109.5° | 109.5° |
| C22 | C20 | C19 | 112.1° | 109.4° |
| C22 | C20 | H20 | 110.2° | 109.5° |
| C20 | C22 | H22 | 109.5° | 109.5° |
| C20 | C22 | H22A | 109.5° | 109.4° |
| C20 | C22 | H22B | 109.5° | 109.5° |
| C20 | C19 | N8 | 112.1° | 109.5° |
| C19 | C20 | H20 | 105.0° | 109.4° |
| C20 | C19 | H19 | 108.6° | 109.5° |
| C20 | C19 | H19A | 108.6° | 109.5° |
| O28 | C26 | N27 | 123.7° | 120.0° |
| O28 | C26 | C25 | 121.6° | 120.0° |
| N27 | C26 | C25 | 114.8° | 120.0° |
| C26 | N27 | HN27 | 120.0° | 120.0° |
| C26 | N27 | HN2A | 120.0° | 120.0° |
| C26 | C25 | O24 | 114.0° | 109.5° |
| C26 | C25 | H25 | 108.0° | 109.5° |
| C26 | C25 | H25A | 108.0° | 109.5° |
| O24 | C25 | H25 | 108.0° | 109.5° |
| O24 | C25 | H25A | 108.0° | 109.4° |
| C1 | C2 | C3 | 119.1° | 119.8° |
| C2 | C1 | H1 | 120.2° | 120.1° |
| C9 | N8 | C19 | 122.7° | 118.8° |
| N8 | C19 | H19 | 108.6° | 109.4° |
| N8 | C19 | H19A | 108.6° | 109.4° |
| C16 | C11 | C12 | 119.9° | 119.7° |
| C11 | C16 | H16 | 120.6° | 120.0° |
| C11 | C12 | H12 | 119.3° | 120.0° |
| H17 | C17 | H17A | 110.6° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.5° |
| H21A | C21 | H21B | 109.4° | 109.5° |
| H22 | C22 | H22A | 109.4° | 109.5° |
| H22 | C22 | H22B | 109.4° | 109.5° |
| H22A | C22 | H22B | 109.5° | 109.4° |
| HN27 | N27 | HN2A | 120.0° | 120.0° |
| H25 | C25 | H25A | 110.9° | 109.4° |
| HN18 | N18 | HN1A | 109.5° | 111.0° |
| H19 | C19 | H19A | 110.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C4 | C5 | C6 | O24 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.0° |
| C5 | C4 | C3 | C10 | 178.8° | 180.0° |
| C4 | C5 | O24 | C25 | 161.1° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C3 | C4 | C5 | O24 | 179.3° | 179.9° |
| C4 | C3 | C2 | C7 | 179.7° | 180.0° |
| C4 | C3 | C10 | C2 | 179.4° | 180.0° |
| C4 | C3 | C10 | C9 | 179.0° | 180.0° |
| C4 | C3 | C10 | C11 | 3.3° | 0.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C6 | C5 | O24 | C25 | 19.0° | 0.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C6 | C5 | C4 | H4 | 179.2° | 179.7° |
| C5 | C6 | C1 | H1 | 179.9° | 180.0° |
| O24 | C5 | C6 | C1 | 179.6° | 180.0° |
| C5 | O24 | C25 | C26 | 167.1° | 180.0° |
| O24 | C5 | C4 | H4 | 0.7° | 0.3° |
| O24 | C5 | C6 | H6 | 0.4° | 0.0° |
| C5 | O24 | C25 | H25 | 72.9° | 60.0° |
| C5 | O24 | C25 | H25A | 47.1° | 60.0° |
| C6 | C1 | C2 | C7 | 180.0° | 180.0° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| N8 | C7 | O23 | C2 | 179.7° | 180.0° |
| C7 | N8 | C9 | C10 | 1.3° | 0.0° |
| C7 | N8 | C9 | C17 | 179.9° | 180.0° |
| C7 | N8 | C19 | C20 | 75.0° | 88.0° |
| N8 | C7 | C2 | C1 | 179.9° | 180.0° |
| N8 | C7 | C2 | C3 | 0.4° | 0.0° |
| C7 | N8 | C9 | C19 | 179.8° | 180.0° |
| C7 | N8 | C19 | H19 | 45.0° | 31.9° |
| C7 | N8 | C19 | H19A | 165.0° | 152.0° |
| O23 | C7 | C2 | C1 | 0.4° | 0.0° |
| O23 | C7 | C2 | C3 | 179.9° | 179.9° |
| O23 | C7 | N8 | C9 | 179.8° | 179.9° |
| O23 | C7 | N8 | C19 | 0.1° | 0.0° |
| C7 | C2 | C3 | C10 | 1.0° | 0.1° |
| C7 | C2 | C1 | C3 | 179.6° | 179.9° |
| C2 | C7 | N8 | C9 | 0.5° | 0.0° |
| C2 | C7 | N8 | C19 | 179.6° | 180.0° |
| C7 | C2 | C1 | H1 | 0.0° | 0.0° |
| C3 | C10 | C9 | C11 | 175.6° | 180.0° |
| C3 | C10 | C9 | C17 | 179.4° | 180.0° |
| C10 | C3 | C2 | C1 | 179.5° | 180.0° |
| C3 | C10 | C9 | N8 | 1.9° | 0.1° |
| C3 | C10 | C11 | C16 | 86.2° | 65.0° |
| C3 | C10 | C11 | C12 | 92.1° | 115.0° |
| C10 | C3 | C4 | H4 | 1.2° | 0.2° |
| C10 | C9 | C17 | N8 | 178.6° | 180.0° |
| C10 | C9 | C17 | N18 | 88.7° | 113.3° |
| C9 | C10 | C3 | C2 | 1.7° | 0.1° |
| C10 | C9 | N8 | C19 | 178.9° | 180.0° |
| C9 | C10 | C11 | C16 | 98.2° | 115.0° |
| C9 | C10 | C11 | C12 | 83.5° | 65.0° |
| C10 | C9 | C17 | H17 | 151.3° | 6.8° |
| C10 | C9 | C17 | H17A | 31.3° | 126.8° |
| C10 | C11 | C12 | C13 | 180.0° | 180.0° |
| C10 | C11 | C16 | C15 | 179.8° | 180.0° |
| C11 | C10 | C9 | C17 | 3.9° | 0.0° |
| C11 | C10 | C3 | C2 | 177.4° | 180.0° |
| C11 | C10 | C9 | N8 | 177.5° | 180.0° |
| C10 | C11 | C16 | C12 | 178.2° | 180.0° |
| C10 | C11 | C16 | H16 | 0.2° | 0.0° |
| C10 | C11 | C12 | H12 | 0.1° | 0.1° |
| C14 | C13 | C12 | H13 | 180.0° | 179.6° |
| C13 | C14 | C15 | C16 | 0.6° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.4° | 0.0° |
| C13 | C14 | C15 | H15 | 179.4° | 180.0° |
| C14 | C13 | C12 | H12 | 179.6° | 179.9° |
| C12 | C13 | C14 | C15 | 0.7° | 0.1° |
| C13 | C12 | C11 | C16 | 1.6° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C12 | C13 | C14 | H14 | 179.3° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C15 | C16 | C11 | H16 | 180.0° | 180.0° |
| C15 | C16 | C11 | C12 | 1.6° | 0.0° |
| C16 | C15 | C14 | H14 | 179.4° | 180.0° |
| C14 | C15 | C16 | C11 | 0.5° | 0.0° |
| C15 | C14 | C13 | H13 | 179.3° | 179.7° |
| C14 | C15 | C16 | H16 | 179.5° | 180.0° |
| C9 | C17 | N18 | H17 | 120.0° | 120.0° |
| C9 | C17 | N18 | H17A | 120.0° | 119.9° |
| C17 | C9 | N8 | C19 | 0.3° | 0.0° |
| C9 | C17 | H17 | H17A | 118.6° | 119.9° |
| C9 | C17 | N18 | HN18 | 180.0° | 65.5° |
| C9 | C17 | N18 | HN1A | 60.0° | 170.5° |
| N18 | C17 | C9 | N8 | 92.7° | 66.7° |
| N18 | C17 | H17 | H17A | 118.6° | 120.0° |
| C17 | N18 | HN18 | HN1A | 120.0° | 123.9° |
| C21 | C20 | C22 | C19 | 123.8° | 120.0° |
| C21 | C20 | C22 | H20 | 119.7° | 120.1° |
| C21 | C20 | C19 | H20 | 119.4° | 120.0° |
| C21 | C20 | C19 | N8 | 154.0° | 175.0° |
| C20 | C21 | H21 | H21A | 120.0° | 120.0° |
| C20 | C21 | H21 | H21B | 120.0° | 120.0° |
| C20 | C21 | H21A | H21B | 120.0° | 120.0° |
| C21 | C20 | C22 | H22 | 180.0° | 180.0° |
| C21 | C20 | C22 | H22A | 60.0° | 60.0° |
| C21 | C20 | C22 | H22B | 60.0° | 60.0° |
| C21 | C20 | C19 | H19 | 86.0° | 65.0° |
| C21 | C20 | C19 | H19A | 34.0° | 55.0° |
| C22 | C20 | C19 | H20 | 119.6° | 120.0° |
| C22 | C20 | C19 | N8 | 33.0° | 65.0° |
| C22 | C20 | C21 | H21 | 180.0° | 60.0° |
| C22 | C20 | C21 | H21A | 60.0° | 180.0° |
| C22 | C20 | C21 | H21B | 60.0° | 60.0° |
| C20 | C22 | H22 | H22A | 120.0° | 120.0° |
| C20 | C22 | H22 | H22B | 120.0° | 120.0° |
| C20 | C22 | H22A | H22B | 120.0° | 119.9° |
| C22 | C20 | C19 | H19 | 153.0° | 55.0° |
| C22 | C20 | C19 | H19A | 86.9° | 175.0° |
| C20 | C19 | N8 | C9 | 105.2° | 92.0° |
| C20 | C19 | N8 | H19 | 120.0° | 120.0° |
| C20 | C19 | N8 | H19A | 120.0° | 120.0° |
| C19 | C20 | C21 | H21 | 56.3° | 180.0° |
| C19 | C20 | C21 | H21A | 176.4° | 60.0° |
| C19 | C20 | C21 | H21B | 63.7° | 60.0° |
| C19 | C20 | C22 | H22 | 56.2° | 60.0° |
| C19 | C20 | C22 | H22A | 63.7° | 179.9° |
| C19 | C20 | C22 | H22B | 176.2° | 60.0° |
| C20 | C19 | H19 | H19A | 118.9° | 120.1° |
| O28 | C26 | N27 | C25 | 179.7° | 180.0° |
| O28 | C26 | C25 | O24 | 179.4° | 0.0° |
| O28 | C26 | N27 | HN27 | 0.0° | 0.0° |
| O28 | C26 | N27 | HN2A | 180.0° | 180.0° |
| O28 | C26 | C25 | H25 | 60.6° | 120.0° |
| O28 | C26 | C25 | H25A | 59.4° | 120.0° |
| N27 | C26 | C25 | O24 | 0.9° | 180.0° |
| C26 | N27 | HN27 | HN2A | 180.0° | 180.0° |
| N27 | C26 | C25 | H25 | 119.1° | 60.0° |
| N27 | C26 | C25 | H25A | 120.9° | 60.0° |
| C26 | C25 | O24 | H25 | 120.0° | 120.0° |
| C26 | C25 | O24 | H25A | 120.0° | 120.0° |
| C25 | C26 | N27 | HN27 | 179.7° | 180.0° |
| C25 | C26 | N27 | HN2A | 0.4° | 0.0° |
| C26 | C25 | H25 | H25A | 118.1° | 120.0° |
| O24 | C25 | H25 | H25A | 118.1° | 120.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C2 | C3 | C4 | H4 | 179.5° | 179.7° |
| C3 | C2 | C1 | H1 | 179.6° | 180.0° |
| N8 | C9 | C17 | H17 | 27.3° | 173.3° |
| N8 | C9 | C17 | H17A | 147.3° | 53.3° |
| C9 | N8 | C19 | H19 | 134.8° | 148.1° |
| C9 | N8 | C19 | H19A | 14.8° | 28.0° |
| N8 | C19 | C20 | H20 | 86.6° | 55.0° |
| N8 | C19 | H19 | H19A | 118.9° | 120.0° |
| C11 | C16 | C15 | H15 | 179.4° | 179.9° |
| C16 | C11 | C12 | H12 | 178.4° | 180.0° |
| C11 | C12 | C13 | H13 | 179.6° | 179.7° |
| C12 | C11 | C16 | H16 | 178.4° | 180.0° |
| H6 | C6 | C1 | H1 | 0.1° | 0.0° |
| H13 | C13 | C14 | H14 | 0.7° | 0.4° |
| H13 | C13 | C12 | H12 | 0.4° | 0.3° |
| H15 | C15 | C16 | H16 | 0.6° | 0.1° |
| H15 | C15 | C14 | H14 | 0.6° | 0.1° |
| H17 | C17 | N18 | HN18 | 60.0° | 54.5° |
| H17 | C17 | N18 | HN1A | 180.0° | 69.4° |
| H17A | C17 | N18 | HN18 | 60.0° | 174.5° |
| H17A | C17 | N18 | HN1A | 60.0° | 50.6° |
| H20 | C20 | C21 | H21 | 60.2° | 60.1° |
| H20 | C20 | C21 | H21A | 59.9° | 59.9° |
| H20 | C20 | C21 | H21B | 179.8° | 180.0° |
| H20 | C20 | C22 | H22 | 60.3° | 59.9° |
| H20 | C20 | C22 | H22A | 179.7° | 60.1° |
| H20 | C20 | C22 | H22B | 59.7° | 180.0° |
| H20 | C20 | C19 | H19 | 33.4° | 175.0° |
| H20 | C20 | C19 | H19A | 153.4° | 65.0° |
| H21 | C21 | H21A | H21B | 120.0° | 120.0° |
| H22 | C22 | H22A | H22B | 119.9° | 120.1° |
