LWU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C16 | sing | 1.43Å | 1.44Å | |
| O17 | C16 | sing | 1.43Å | 1.40Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| N19 | C15 | doub | 1.32Å | 1.35Å | Aromatic |
| N19 | C20 | sing | 1.33Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.48Å | 1.49Å | |
| C21 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | N27 | doub | 1.33Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| N27 | C13 | sing | 1.32Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| C12 | N11 | sing | 1.47Å | 1.30Å | |
| N11 | N10 | sing | 1.37Å | 1.44Å | |
| O01 | C02 | doub | 1.21Å | 1.38Å | |
| N10 | C02 | sing | 1.35Å | 1.29Å | |
| C02 | C03 | sing | 1.51Å | 1.49Å | |
| C03 | N04 | sing | 1.46Å | 1.45Å | |
| C05 | N04 | doub | 1.32Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| N04 | C09 | sing | 1.32Å | 1.38Å | Aromatic |
| C06 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| N10 | H16 | sing | 0.97Å | 1.00Å | |
| N11 | H17 | sing | 1.01Å | 1.00Å | |
| O17 | H18 | sing | 0.97Å | 0.95Å | |
| O18 | H19 | sing | 0.97Å | 0.95Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C16 | O17 | 108.7° | 109.5° |
| O18 | C16 | C15 | 110.1° | 109.5° |
| C16 | O18 | H19 | 109.5° | 114.0° |
| O18 | C16 | H20 | 109.5° | 109.5° |
| O17 | C16 | C15 | 109.9° | 109.5° |
| C16 | O17 | H18 | 109.5° | 114.0° |
| O17 | C16 | H20 | 110.1° | 109.5° |
| C16 | C15 | N19 | 117.1° | 120.4° |
| C16 | C15 | C14 | 120.2° | 120.4° |
| C15 | C16 | H20 | 108.5° | 109.4° |
| C22 | C23 | C24 | 120.0° | 120.1° |
| C23 | C22 | C21 | 120.2° | 119.9° |
| C23 | C22 | H11 | 119.9° | 120.1° |
| C22 | C23 | H12 | 120.0° | 119.9° |
| C23 | C24 | C25 | 119.8° | 120.3° |
| C24 | C23 | H12 | 120.0° | 120.0° |
| C23 | C24 | H13 | 120.1° | 119.9° |
| C22 | C21 | C20 | 119.6° | 120.2° |
| C22 | C21 | C26 | 119.7° | 119.7° |
| C21 | C22 | H11 | 119.9° | 120.0° |
| C15 | N19 | C20 | 117.2° | 120.7° |
| N19 | C15 | C14 | 122.7° | 119.2° |
| N19 | C20 | C21 | 115.5° | 119.2° |
| N19 | C20 | N27 | 124.4° | 121.6° |
| C15 | C14 | C13 | 117.2° | 118.6° |
| C15 | C14 | H10 | 121.4° | 120.7° |
| C24 | C25 | C26 | 120.2° | 120.2° |
| C25 | C24 | H13 | 120.1° | 119.9° |
| C24 | C25 | H14 | 119.9° | 119.9° |
| C20 | C21 | C26 | 120.6° | 120.1° |
| C21 | C20 | N27 | 120.1° | 119.2° |
| C21 | C26 | C25 | 120.0° | 119.9° |
| C21 | C26 | H15 | 120.0° | 120.0° |
| C20 | N27 | C13 | 117.7° | 120.8° |
| C26 | C25 | H14 | 119.9° | 119.9° |
| C25 | C26 | H15 | 120.0° | 120.1° |
| C14 | C13 | N27 | 120.8° | 119.2° |
| C14 | C13 | C12 | 123.9° | 120.4° |
| C13 | C14 | H10 | 121.4° | 120.7° |
| N27 | C13 | C12 | 115.2° | 120.4° |
| C13 | C12 | N11 | 126.9° | 109.5° |
| C13 | C12 | H1 | 105.0° | 109.5° |
| C13 | C12 | H2 | 105.0° | 109.4° |
| C12 | N11 | N10 | 112.3° | 111.0° |
| N11 | C12 | H1 | 105.0° | 109.5° |
| N11 | C12 | H2 | 104.9° | 109.5° |
| C12 | N11 | H17 | 108.7° | 111.0° |
| N11 | N10 | C02 | 119.5° | 120.0° |
| N11 | N10 | H16 | 120.3° | 120.0° |
| N10 | N11 | H17 | 108.8° | 111.0° |
| O01 | C02 | N10 | 122.7° | 120.0° |
| O01 | C02 | C03 | 112.0° | 120.0° |
| N10 | C02 | C03 | 125.3° | 120.0° |
| C02 | N10 | H16 | 120.2° | 120.0° |
| C02 | C03 | N04 | 112.9° | 109.5° |
| C02 | C03 | H3 | 108.6° | 109.5° |
| C02 | C03 | H4 | 108.6° | 109.5° |
| C03 | N04 | C05 | 119.3° | 119.2° |
| C03 | N04 | C09 | 118.6° | 119.1° |
| N04 | C03 | H3 | 108.6° | 109.5° |
| N04 | C03 | H4 | 108.6° | 109.5° |
| N04 | C05 | C06 | 120.0° | 120.8° |
| C05 | N04 | C09 | 122.1° | 121.7° |
| N04 | C05 | H5 | 120.0° | 119.6° |
| C05 | C06 | C07 | 118.5° | 119.2° |
| C06 | C05 | H5 | 120.0° | 119.6° |
| C05 | C06 | H6 | 120.7° | 120.4° |
| N04 | C09 | C08 | 119.1° | 120.8° |
| N04 | C09 | H9 | 120.4° | 119.6° |
| C06 | C07 | C08 | 120.9° | 118.4° |
| C07 | C06 | H6 | 120.7° | 120.4° |
| C06 | C07 | H7 | 119.6° | 120.7° |
| C09 | C08 | C07 | 119.4° | 119.2° |
| C09 | C08 | H8 | 120.3° | 120.4° |
| C08 | C09 | H9 | 120.5° | 119.6° |
| C08 | C07 | H7 | 119.6° | 120.8° |
| C07 | C08 | H8 | 120.3° | 120.4° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H3 | C03 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C16 | O17 | C15 | 120.6° | 120.0° |
| O18 | C16 | O17 | H20 | 119.9° | 120.0° |
| O18 | C16 | C15 | H20 | 119.8° | 120.0° |
| O18 | C16 | C15 | N19 | 25.3° | 150.0° |
| O18 | C16 | C15 | C14 | 155.5° | 30.0° |
| O18 | C16 | O17 | H18 | 180.0° | 60.0° |
| O17 | C16 | C15 | H20 | 120.5° | 120.0° |
| O17 | C16 | C15 | N19 | 145.1° | 30.0° |
| O17 | C16 | C15 | C14 | 35.7° | 150.0° |
| O17 | C16 | O18 | H19 | 180.0° | 60.0° |
| C16 | C15 | N19 | C14 | 179.2° | 180.0° |
| C16 | C15 | N19 | C20 | 179.1° | 180.0° |
| C16 | C15 | C14 | C13 | 179.3° | 180.0° |
| C16 | C15 | C14 | H10 | 0.7° | 0.1° |
| C15 | C16 | O17 | H18 | 59.4° | 60.0° |
| C15 | C16 | O18 | H19 | 59.5° | 180.0° |
| C22 | C23 | C24 | H12 | 180.0° | 180.0° |
| C23 | C22 | C21 | H11 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C23 | C22 | C21 | C20 | 179.9° | 180.0° |
| C23 | C22 | C21 | C26 | 0.0° | 0.3° |
| C22 | C23 | C24 | H13 | 179.9° | 179.9° |
| C24 | C23 | C22 | C21 | 0.0° | 0.1° |
| C23 | C24 | C25 | H13 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.3° |
| C24 | C23 | C22 | H11 | 180.0° | 180.0° |
| C23 | C24 | C25 | H14 | 179.9° | 180.0° |
| C22 | C21 | C20 | N19 | 13.8° | 179.7° |
| C22 | C21 | C20 | C26 | 179.9° | 179.7° |
| C22 | C21 | C20 | N27 | 166.1° | 0.3° |
| C22 | C21 | C26 | C25 | 0.1° | 0.6° |
| C21 | C22 | C23 | H12 | 180.0° | 180.0° |
| C22 | C21 | C26 | H15 | 179.9° | 179.8° |
| C15 | N19 | C20 | C21 | 179.6° | 179.7° |
| C15 | N19 | C20 | N27 | 0.5° | 0.3° |
| N19 | C15 | C14 | C13 | 0.1° | 0.0° |
| N19 | C15 | C14 | H10 | 179.9° | 180.0° |
| N19 | C15 | C16 | H20 | 94.4° | 90.0° |
| C20 | N19 | C15 | C14 | 0.1° | 0.0° |
| N19 | C20 | C21 | N27 | 179.9° | 179.4° |
| N19 | C20 | C21 | C26 | 166.1° | 0.6° |
| N19 | C20 | N27 | C13 | 1.3° | 0.6° |
| C15 | C14 | C13 | H10 | 180.0° | 179.9° |
| C15 | C14 | C13 | N27 | 0.9° | 0.3° |
| C15 | C14 | C13 | C12 | 178.2° | 180.0° |
| C14 | C15 | C16 | H20 | 84.8° | 90.0° |
| C24 | C25 | C26 | C21 | 0.1° | 0.6° |
| C24 | C25 | C26 | H14 | 180.0° | 179.7° |
| C25 | C24 | C23 | H12 | 179.9° | 180.0° |
| C24 | C25 | C26 | H15 | 179.9° | 179.7° |
| C20 | C21 | C26 | C25 | 179.9° | 179.7° |
| C21 | C20 | N27 | C13 | 178.9° | 180.0° |
| C20 | C21 | C22 | H11 | 0.1° | 0.0° |
| C20 | C21 | C26 | H15 | 0.1° | 0.1° |
| C26 | C21 | C20 | N27 | 14.0° | 180.0° |
| C21 | C26 | C25 | H15 | 180.0° | 179.6° |
| C26 | C21 | C22 | H11 | 180.0° | 179.7° |
| C21 | C26 | C25 | H14 | 179.9° | 179.7° |
| C20 | N27 | C13 | C14 | 1.5° | 0.6° |
| C20 | N27 | C13 | C12 | 179.0° | 179.7° |
| C26 | C25 | C24 | H13 | 179.8° | 179.7° |
| C14 | C13 | N27 | C12 | 177.5° | 179.7° |
| C14 | C13 | C12 | N11 | 15.4° | 95.0° |
| C14 | C13 | C12 | H1 | 137.7° | 145.0° |
| C14 | C13 | C12 | H2 | 106.9° | 25.0° |
| N27 | C13 | C12 | N11 | 167.2° | 85.3° |
| N27 | C13 | C12 | H1 | 44.9° | 34.7° |
| N27 | C13 | C12 | H2 | 70.5° | 154.7° |
| N27 | C13 | C14 | H10 | 179.1° | 179.8° |
| C13 | C12 | N11 | H1 | 122.3° | 120.0° |
| C13 | C12 | N11 | H2 | 122.3° | 119.9° |
| C13 | C12 | N11 | N10 | 178.5° | 180.0° |
| C13 | C12 | H1 | H2 | 112.2° | 120.0° |
| C12 | C13 | C14 | H10 | 1.8° | 0.1° |
| C13 | C12 | N11 | H17 | 58.1° | 56.0° |
| C12 | N11 | N10 | H17 | 120.4° | 124.0° |
| C12 | N11 | N10 | C02 | 169.7° | 180.0° |
| N11 | C12 | H1 | H2 | 112.2° | 120.0° |
| C12 | N11 | N10 | H16 | 10.3° | 0.0° |
| N11 | N10 | C02 | O01 | 0.5° | 0.1° |
| N11 | N10 | C02 | H16 | 180.0° | 180.0° |
| N11 | N10 | C02 | C03 | 179.5° | 180.0° |
| N10 | N11 | C12 | H1 | 59.2° | 60.0° |
| N10 | N11 | C12 | H2 | 56.2° | 60.1° |
| O01 | C02 | N10 | C03 | 179.9° | 180.0° |
| O01 | C02 | C03 | N04 | 4.4° | 0.0° |
| O01 | C02 | C03 | H3 | 116.1° | 120.0° |
| O01 | C02 | C03 | H4 | 124.9° | 120.0° |
| O01 | C02 | N10 | H16 | 179.5° | 180.0° |
| N10 | C02 | C03 | N04 | 175.6° | 180.0° |
| N10 | C02 | C03 | H3 | 63.9° | 60.0° |
| N10 | C02 | C03 | H4 | 55.1° | 60.0° |
| C02 | N10 | N11 | H17 | 69.9° | 56.0° |
| C02 | C03 | N04 | H3 | 120.5° | 120.0° |
| C02 | C03 | N04 | H4 | 120.5° | 120.0° |
| C02 | C03 | N04 | C05 | 91.6° | 90.0° |
| C02 | C03 | N04 | C09 | 86.8° | 89.9° |
| C02 | C03 | H3 | H4 | 118.4° | 120.0° |
| C03 | C02 | N10 | H16 | 0.5° | 0.0° |
| C03 | N04 | C05 | C09 | 178.4° | 179.9° |
| C03 | N04 | C05 | C06 | 179.3° | 180.0° |
| C03 | N04 | C09 | C08 | 179.6° | 180.0° |
| N04 | C03 | H3 | H4 | 118.4° | 120.0° |
| C03 | N04 | C05 | H5 | 0.7° | 0.3° |
| C03 | N04 | C09 | H9 | 0.4° | 0.1° |
| N04 | C05 | C06 | H5 | 180.0° | 179.7° |
| N04 | C05 | C06 | C07 | 0.2° | 0.0° |
| C05 | N04 | C09 | C08 | 1.2° | 0.1° |
| C05 | N04 | C03 | H3 | 29.0° | 30.0° |
| C05 | N04 | C03 | H4 | 147.9° | 150.0° |
| N04 | C05 | C06 | H6 | 179.9° | 180.0° |
| C05 | N04 | C09 | H9 | 178.8° | 180.0° |
| C06 | C05 | N04 | C09 | 0.9° | 0.0° |
| C05 | C06 | C07 | H6 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.3° | 0.0° |
| C05 | C06 | C07 | H7 | 179.7° | 180.0° |
| N04 | C09 | C08 | H9 | 180.0° | 179.9° |
| N04 | C09 | C08 | C07 | 0.8° | 0.1° |
| C09 | N04 | C03 | H3 | 152.6° | 150.1° |
| C09 | N04 | C03 | H4 | 33.6° | 30.1° |
| C09 | N04 | C05 | H5 | 179.1° | 179.8° |
| N04 | C09 | C08 | H8 | 179.2° | 180.0° |
| C06 | C07 | C08 | C09 | 0.0° | 0.0° |
| C06 | C07 | C08 | H7 | 180.0° | 180.0° |
| C07 | C06 | C05 | H5 | 179.8° | 179.7° |
| C06 | C07 | C08 | H8 | 180.0° | 180.0° |
| C09 | C08 | C07 | H8 | 180.0° | 179.9° |
| C09 | C08 | C07 | H7 | 180.0° | 179.9° |
| C08 | C07 | C06 | H6 | 179.7° | 180.0° |
| C07 | C08 | C09 | H9 | 179.3° | 180.0° |
| H1 | C12 | N11 | H17 | 179.6° | 176.0° |
| H2 | C12 | N11 | H17 | 64.3° | 63.9° |
| H5 | C05 | C06 | H6 | 0.1° | 0.3° |
| H6 | C06 | C07 | H7 | 0.3° | 0.0° |
| H7 | C07 | C08 | H8 | 0.0° | 0.0° |
| H8 | C08 | C09 | H9 | 0.8° | 0.1° |
| H11 | C22 | C23 | H12 | 0.0° | 0.0° |
| H12 | C23 | C24 | H13 | 0.1° | 0.0° |
| H13 | C24 | C25 | H14 | 0.2° | 0.0° |
| H14 | C25 | C26 | H15 | 0.1° | 0.0° |
| H16 | N10 | N11 | H17 | 110.1° | 124.0° |
| H18 | O17 | C16 | H20 | 60.1° | 180.0° |
| H19 | O18 | C16 | H20 | 59.7° | 60.0° |
