LWW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | S7 | sing | 1.76Å | 1.76Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | S7 | sing | 1.76Å | 1.76Å | |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.35Å | Aromatic |
| C20 | C18 | sing | 1.47Å | 1.46Å | |
| C20 | N28 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.41Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | C27 | sing | 1.41Å | 1.42Å | Aromatic |
| C26 | C25 | sing | 1.37Å | 1.37Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| S7 | O8 | doub | 1.42Å | 1.42Å | |
| S7 | O9 | doub | 1.42Å | 1.43Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | N17 | sing | 1.46Å | 1.46Å | |
| N17 | C18 | sing | 1.35Å | 1.35Å | |
| C18 | O19 | doub | 1.22Å | 1.22Å | |
| C23 | N24 | sing | 1.32Å | 1.32Å | Aromatic |
| N24 | C25 | doub | 1.32Å | 1.33Å | Aromatic |
| C27 | N28 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| N28 | HN28 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 120.1° | 120.1° |
| C5 | C4 | S7 | 120.9° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.1° |
| C3 | C4 | S7 | 119.0° | 120.0° |
| C4 | C3 | C2 | 120.0° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C4 | S7 | C10 | 100.6° | 107.2° |
| C4 | S7 | O8 | 110.0° | 106.4° |
| C4 | S7 | O9 | 106.1° | 106.4° |
| C5 | C6 | C1 | 119.6° | 120.0° |
| C6 | C5 | H5 | 119.9° | 119.9° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C6 | C1 | C2 | 120.4° | 120.0° |
| C1 | C6 | H6 | 120.2° | 120.0° |
| C6 | C1 | H1 | 119.8° | 120.0° |
| C15 | C10 | S7 | 118.1° | 120.0° |
| C15 | C10 | C11 | 119.7° | 120.0° |
| C10 | C15 | C14 | 120.5° | 120.0° |
| C10 | C15 | H15 | 119.7° | 120.0° |
| S7 | C10 | C11 | 122.1° | 120.0° |
| C10 | S7 | O8 | 110.1° | 106.4° |
| C10 | S7 | O9 | 105.0° | 106.4° |
| C10 | C11 | C12 | 119.4° | 120.0° |
| C10 | C11 | H11 | 120.3° | 120.0° |
| C12 | C13 | C14 | 119.2° | 120.0° |
| C12 | C13 | C16 | 121.0° | 120.0° |
| C13 | C12 | C11 | 120.9° | 120.0° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C14 | C13 | C16 | 119.8° | 120.0° |
| C13 | C14 | C15 | 120.3° | 120.0° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C13 | C16 | N17 | 115.4° | 109.5° |
| C13 | C16 | H16 | 108.0° | 109.5° |
| C13 | C16 | H16A | 107.9° | 109.5° |
| C14 | C15 | H15 | 119.7° | 120.0° |
| C15 | C14 | H14 | 119.8° | 120.0° |
| C21 | C20 | C18 | 127.3° | 125.4° |
| C21 | C20 | N28 | 110.2° | 109.1° |
| C20 | C21 | C22 | 106.9° | 107.7° |
| C20 | C21 | H21 | 126.5° | 126.2° |
| C18 | C20 | N28 | 122.5° | 125.4° |
| C20 | C18 | N17 | 116.3° | 120.0° |
| C20 | C18 | O19 | 121.9° | 120.0° |
| C20 | N28 | C27 | 108.6° | 108.9° |
| C20 | N28 | HN28 | 125.7° | 125.5° |
| C21 | C22 | C23 | 134.3° | 134.4° |
| C21 | C22 | C27 | 107.0° | 106.8° |
| C22 | C21 | H21 | 126.5° | 126.1° |
| C23 | C22 | C27 | 118.7° | 118.8° |
| C22 | C23 | N24 | 119.7° | 120.1° |
| C22 | C23 | H23 | 120.2° | 120.0° |
| C22 | C27 | C26 | 118.7° | 118.2° |
| C22 | C27 | N28 | 107.3° | 107.5° |
| C25 | C26 | C27 | 118.5° | 119.0° |
| C26 | C25 | N24 | 121.9° | 121.6° |
| C25 | C26 | H26 | 120.7° | 120.4° |
| C26 | C25 | H25 | 119.1° | 119.2° |
| C26 | C27 | N28 | 134.0° | 134.3° |
| C27 | C26 | H26 | 120.8° | 120.5° |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | H2 | 120.2° | 120.0° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| O8 | S7 | O9 | 122.7° | 123.1° |
| C12 | C11 | H11 | 120.3° | 120.0° |
| C11 | C12 | H12 | 119.6° | 120.0° |
| C16 | N17 | C18 | 120.5° | 120.0° |
| N17 | C16 | H16 | 108.0° | 109.4° |
| N17 | C16 | H16A | 108.0° | 109.5° |
| C16 | N17 | HN17 | 119.7° | 120.0° |
| N17 | C18 | O19 | 121.7° | 119.9° |
| C18 | N17 | HN17 | 119.8° | 120.0° |
| C23 | N24 | C25 | 122.4° | 122.3° |
| N24 | C23 | H23 | 120.1° | 120.0° |
| N24 | C25 | H25 | 119.0° | 119.1° |
| C27 | N28 | HN28 | 125.7° | 125.6° |
| H16 | C16 | H16A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | S7 | 178.2° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.8° | 0.0° |
| C5 | C4 | S7 | C10 | 92.0° | 90.0° |
| C5 | C4 | C3 | C2 | 1.2° | 0.0° |
| C5 | C4 | S7 | O8 | 24.2° | 156.4° |
| C5 | C4 | S7 | O9 | 158.9° | 23.5° |
| C4 | C5 | C6 | H6 | 179.2° | 179.9° |
| C5 | C4 | C3 | H3 | 178.8° | 180.0° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C3 | C4 | S7 | C10 | 86.2° | 90.3° |
| C4 | C3 | C2 | C1 | 0.6° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | S7 | O8 | 157.6° | 23.3° |
| C3 | C4 | S7 | O9 | 22.9° | 156.2° |
| C3 | C4 | C5 | H5 | 178.7° | 180.0° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| S7 | C4 | C5 | C6 | 179.5° | 179.7° |
| C4 | S7 | C10 | C15 | 78.3° | 90.0° |
| C4 | S7 | C10 | O8 | 116.0° | 113.5° |
| C4 | S7 | C10 | O9 | 110.1° | 113.5° |
| C4 | S7 | C10 | C11 | 99.1° | 89.8° |
| S7 | C4 | C3 | C2 | 179.4° | 179.7° |
| C4 | S7 | O8 | O9 | 125.7° | 122.9° |
| S7 | C4 | C5 | H5 | 0.5° | 0.3° |
| S7 | C4 | C3 | H3 | 0.6° | 0.3° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.0° |
| C5 | C6 | C1 | H1 | 179.8° | 180.0° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | H5 | 179.2° | 180.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C15 | C10 | S7 | C11 | 177.4° | 179.8° |
| C10 | C15 | C14 | C13 | 0.2° | 0.5° |
| C10 | C15 | C14 | H15 | 180.0° | 180.0° |
| C15 | C10 | S7 | O8 | 165.7° | 23.5° |
| C15 | C10 | S7 | O9 | 31.8° | 156.5° |
| C15 | C10 | C11 | C12 | 1.4° | 0.1° |
| C15 | C10 | C11 | H11 | 178.6° | 180.0° |
| C10 | C15 | C14 | H14 | 179.8° | 180.0° |
| S7 | C10 | C15 | C14 | 178.7° | 180.0° |
| C10 | S7 | O8 | O9 | 124.2° | 123.0° |
| S7 | C10 | C11 | C12 | 178.8° | 179.7° |
| S7 | C10 | C15 | H15 | 1.3° | 0.0° |
| S7 | C10 | C11 | H11 | 1.2° | 0.2° |
| C10 | C11 | C12 | C13 | 0.5° | 0.1° |
| C11 | C10 | C15 | C14 | 1.2° | 0.2° |
| C11 | C10 | S7 | O8 | 16.9° | 156.7° |
| C11 | C10 | S7 | O9 | 150.8° | 23.8° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C10 | C15 | H15 | 178.8° | 179.7° |
| C10 | C11 | C12 | H12 | 179.5° | 179.7° |
| C12 | C13 | C14 | C16 | 177.9° | 179.7° |
| C12 | C13 | C14 | C15 | 0.7° | 0.5° |
| C13 | C12 | C11 | H12 | 180.0° | 179.7° |
| C12 | C13 | C16 | N17 | 104.1° | 90.0° |
| C13 | C12 | C11 | H11 | 179.5° | 180.0° |
| C12 | C13 | C14 | H14 | 179.3° | 180.0° |
| C12 | C13 | C16 | H16 | 135.1° | 150.1° |
| C12 | C13 | C16 | H16A | 16.8° | 30.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.4° |
| C14 | C13 | C12 | C11 | 0.6° | 0.2° |
| C14 | C13 | C16 | N17 | 78.0° | 90.3° |
| C13 | C14 | C15 | H15 | 179.9° | 179.4° |
| C14 | C13 | C12 | H12 | 179.4° | 180.0° |
| C14 | C13 | C16 | H16 | 42.8° | 29.7° |
| C14 | C13 | C16 | H16A | 161.1° | 149.7° |
| C16 | C13 | C14 | C15 | 178.7° | 179.7° |
| C16 | C13 | C12 | C11 | 178.5° | 180.0° |
| C13 | C16 | N17 | H16 | 120.9° | 120.0° |
| C13 | C16 | N17 | H16A | 120.8° | 120.0° |
| C13 | C16 | N17 | C18 | 78.1° | 180.0° |
| C16 | C13 | C12 | H12 | 1.5° | 0.3° |
| C16 | C13 | C14 | H14 | 1.4° | 0.3° |
| C13 | C16 | H16 | H16A | 117.3° | 120.0° |
| C13 | C16 | N17 | HN17 | 101.9° | 0.1° |
| C21 | C20 | C18 | N28 | 178.5° | 179.6° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 179.8° | 179.9° |
| C20 | C21 | C22 | C27 | 0.1° | 0.0° |
| C21 | C20 | C18 | N17 | 164.4° | 180.0° |
| C21 | C20 | C18 | O19 | 11.9° | 0.1° |
| C21 | C20 | N28 | C27 | 0.6° | 0.4° |
| C21 | C20 | N28 | HN28 | 179.4° | 180.0° |
| C18 | C20 | C21 | C22 | 178.3° | 179.9° |
| C20 | C18 | N17 | C16 | 179.0° | 180.0° |
| C20 | C18 | N17 | O19 | 176.4° | 180.0° |
| C18 | C20 | N28 | C27 | 178.1° | 179.9° |
| C18 | C20 | C21 | H21 | 1.7° | 0.0° |
| C20 | C18 | N17 | HN17 | 1.0° | 0.0° |
| C18 | C20 | N28 | HN28 | 1.9° | 0.3° |
| N28 | C20 | C21 | C22 | 0.3° | 0.2° |
| C20 | N28 | C27 | C22 | 0.6° | 0.4° |
| C20 | N28 | C27 | C26 | 180.0° | 179.9° |
| N28 | C20 | C18 | N17 | 14.0° | 0.3° |
| N28 | C20 | C18 | O19 | 169.6° | 179.7° |
| C20 | N28 | C27 | HN28 | 180.0° | 179.6° |
| N28 | C20 | C21 | H21 | 179.7° | 179.7° |
| C21 | C22 | C23 | C27 | 179.7° | 179.9° |
| C21 | C22 | C27 | C26 | 179.9° | 180.0° |
| C21 | C22 | C23 | N24 | 178.4° | 179.9° |
| C21 | C22 | C27 | N28 | 0.4° | 0.2° |
| C21 | C22 | C23 | H23 | 1.6° | 0.1° |
| C23 | C22 | C27 | C26 | 0.2° | 0.0° |
| C22 | C23 | N24 | H23 | 180.0° | 180.0° |
| C22 | C23 | N24 | C25 | 1.8° | 0.0° |
| C23 | C22 | C27 | N28 | 179.8° | 179.8° |
| C23 | C22 | C21 | H21 | 0.2° | 0.1° |
| C22 | C27 | C26 | C25 | 1.4° | 0.0° |
| C22 | C27 | C26 | N28 | 179.4° | 179.7° |
| C27 | C22 | C23 | N24 | 1.3° | 0.0° |
| C27 | C22 | C21 | H21 | 179.9° | 179.9° |
| C22 | C27 | C26 | H26 | 178.6° | 179.9° |
| C27 | C22 | C23 | H23 | 178.7° | 180.0° |
| C22 | C27 | N28 | HN28 | 179.4° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C26 | C25 | N24 | C23 | 0.6° | 0.0° |
| C26 | C25 | N24 | H25 | 180.0° | 180.0° |
| C25 | C26 | C27 | N28 | 179.2° | 179.7° |
| C27 | C26 | C25 | N24 | 1.1° | 0.0° |
| C27 | C26 | C25 | H25 | 178.9° | 180.0° |
| C26 | C27 | N28 | HN28 | 0.0° | 0.3° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.9° |
| C16 | N17 | C18 | HN17 | 180.0° | 179.9° |
| C16 | N17 | C18 | O19 | 2.6° | 0.0° |
| N17 | C16 | H16 | H16A | 117.3° | 120.0° |
| C18 | N17 | C16 | H16 | 161.0° | 60.1° |
| C18 | N17 | C16 | H16A | 42.7° | 60.0° |
| O19 | C18 | N17 | HN17 | 177.4° | 179.9° |
| C23 | N24 | C25 | H25 | 179.4° | 180.0° |
| N24 | C25 | C26 | H26 | 179.0° | 179.9° |
| C25 | N24 | C23 | H23 | 178.2° | 180.0° |
| N28 | C27 | C26 | H26 | 0.8° | 0.2° |
| H5 | C5 | C6 | H6 | 0.8° | 0.0° |
| H6 | C6 | C1 | H1 | 0.1° | 0.0° |
| H15 | C15 | C14 | H14 | 0.2° | 0.0° |
| H26 | C26 | C25 | H25 | 1.0° | 0.1° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H2 | C2 | C3 | H3 | 0.6° | 0.1° |
| H11 | C11 | C12 | H12 | 0.5° | 0.2° |
| H16 | C16 | N17 | HN17 | 19.0° | 120.0° |
| H16A | C16 | N17 | HN17 | 137.3° | 119.9° |
