LWQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | N5 | sing | 1.46Å | 1.48Å | |
| C25 | C24 | doub | 1.36Å | 1.41Å | Aromatic |
| C25 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| N5 | C20 | doub | 1.34Å | 1.41Å | Aromatic |
| N5 | C21 | sing | 1.31Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.42Å | 1.41Å | Aromatic |
| C23 | C22 | doub | 1.36Å | 1.40Å | Aromatic |
| C21 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.41Å | 1.40Å | Aromatic |
| C9 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | N2 | sing | 1.40Å | 1.42Å | |
| O2 | C7 | doub | 1.22Å | 1.22Å | |
| N2 | C7 | sing | 1.35Å | 1.39Å | |
| C7 | C3 | sing | 1.48Å | 1.53Å | |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| C17 | C16 | doub | 1.36Å | 1.40Å | Aromatic |
| C17 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.41Å | 1.40Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C6 | sing | 1.48Å | 1.52Å | |
| C12 | C11 | sing | 1.42Å | 1.41Å | Aromatic |
| N3 | C8 | sing | 1.40Å | 1.42Å | |
| N3 | C6 | sing | 1.35Å | 1.39Å | |
| C8 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.41Å | Aromatic |
| C6 | O1 | doub | 1.22Å | 1.22Å | |
| C11 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | N4 | doub | 1.34Å | 1.41Å | Aromatic |
| C10 | N4 | sing | 1.31Å | 1.40Å | Aromatic |
| N4 | C26 | sing | 1.46Å | 1.47Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | N5 | C20 | 121.6° | 119.2° |
| C27 | N5 | C21 | 119.4° | 119.2° |
| N5 | C27 | H23 | 109.5° | 109.5° |
| N5 | C27 | H22 | 109.5° | 109.4° |
| N5 | C27 | H21 | 109.5° | 109.5° |
| C24 | C25 | C20 | 120.5° | 119.8° |
| C25 | C24 | C23 | 120.2° | 121.0° |
| C25 | C24 | H16 | 119.9° | 119.5° |
| C24 | C25 | H17 | 119.8° | 120.1° |
| C25 | C20 | N5 | 121.2° | 120.9° |
| C25 | C20 | C19 | 118.8° | 119.0° |
| C20 | C25 | H17 | 119.8° | 120.1° |
| C24 | C23 | C22 | 119.8° | 120.9° |
| C23 | C24 | H16 | 119.9° | 119.5° |
| C24 | C23 | H15 | 120.1° | 119.5° |
| C20 | N5 | C21 | 119.0° | 121.6° |
| N5 | C20 | C19 | 120.0° | 120.0° |
| N5 | C21 | C9 | 121.4° | 121.7° |
| N5 | C21 | H13 | 119.3° | 119.1° |
| C20 | C19 | C22 | 120.5° | 119.7° |
| C20 | C19 | C18 | 120.2° | 119.1° |
| C23 | C22 | C19 | 120.2° | 119.6° |
| C23 | C22 | H14 | 119.9° | 120.2° |
| C22 | C23 | H15 | 120.1° | 119.6° |
| C21 | C9 | C18 | 119.2° | 119.6° |
| C21 | C9 | N2 | 123.7° | 120.2° |
| C9 | C21 | H13 | 119.3° | 119.2° |
| C22 | C19 | C18 | 119.3° | 121.3° |
| C19 | C22 | H14 | 119.9° | 120.2° |
| C19 | C18 | C9 | 120.2° | 118.0° |
| C19 | C18 | H12 | 119.9° | 121.0° |
| C18 | C9 | N2 | 117.0° | 120.2° |
| C9 | C18 | H12 | 119.9° | 121.0° |
| C9 | N2 | C7 | 133.3° | 119.9° |
| C9 | N2 | H4 | 113.3° | 120.1° |
| O2 | C7 | N2 | 123.3° | 120.0° |
| O2 | C7 | C3 | 123.7° | 120.0° |
| N2 | C7 | C3 | 113.0° | 120.0° |
| C7 | N2 | H4 | 113.3° | 120.0° |
| C7 | C3 | C4 | 121.2° | 119.6° |
| C7 | C3 | N1 | 117.9° | 119.7° |
| C4 | C3 | N1 | 120.9° | 120.7° |
| C3 | C4 | C5 | 119.5° | 119.3° |
| C3 | C4 | H2 | 120.2° | 120.4° |
| C3 | N1 | C2 | 120.6° | 121.6° |
| C4 | C5 | C1 | 118.6° | 118.5° |
| C5 | C4 | H2 | 120.3° | 120.4° |
| C4 | C5 | H3 | 120.7° | 120.7° |
| N1 | C2 | C1 | 120.9° | 120.7° |
| N1 | C2 | C6 | 117.7° | 119.7° |
| C16 | C17 | C12 | 120.3° | 119.6° |
| C17 | C16 | C15 | 119.8° | 120.8° |
| C16 | C17 | H11 | 119.9° | 120.2° |
| C17 | C16 | H10 | 120.1° | 119.6° |
| C17 | C12 | C13 | 119.4° | 121.3° |
| C17 | C12 | C11 | 120.3° | 119.6° |
| C12 | C17 | H11 | 119.8° | 120.2° |
| C16 | C15 | C14 | 120.2° | 121.1° |
| C16 | C15 | H9 | 119.9° | 119.4° |
| C15 | C16 | H10 | 120.1° | 119.6° |
| C12 | C13 | C8 | 120.0° | 118.0° |
| C13 | C12 | C11 | 120.3° | 119.1° |
| C12 | C13 | H7 | 120.0° | 121.1° |
| C13 | C8 | N3 | 118.1° | 120.2° |
| C13 | C8 | C10 | 119.4° | 119.6° |
| C8 | C13 | H7 | 120.0° | 121.0° |
| C5 | C1 | C2 | 119.5° | 119.3° |
| C1 | C5 | H3 | 120.7° | 120.7° |
| C5 | C1 | H1 | 120.2° | 120.4° |
| C1 | C2 | C6 | 121.4° | 119.6° |
| C2 | C1 | H1 | 120.2° | 120.4° |
| C2 | C6 | N3 | 114.2° | 120.0° |
| C2 | C6 | O1 | 123.7° | 120.0° |
| C12 | C11 | C14 | 118.9° | 119.0° |
| C12 | C11 | N4 | 119.9° | 120.0° |
| C8 | N3 | C6 | 131.3° | 120.0° |
| N3 | C8 | C10 | 122.5° | 120.2° |
| C8 | N3 | H5 | 114.3° | 120.0° |
| N3 | C6 | O1 | 122.1° | 120.0° |
| C6 | N3 | H5 | 114.3° | 120.1° |
| C8 | C10 | N4 | 121.5° | 121.6° |
| C8 | C10 | H6 | 119.3° | 119.2° |
| C15 | C14 | C11 | 120.5° | 119.8° |
| C14 | C15 | H9 | 119.9° | 119.5° |
| C15 | C14 | H8 | 119.7° | 120.1° |
| C14 | C11 | N4 | 121.2° | 120.9° |
| C11 | C14 | H8 | 119.7° | 120.1° |
| C11 | N4 | C10 | 118.9° | 121.6° |
| C11 | N4 | C26 | 121.9° | 119.2° |
| C10 | N4 | C26 | 119.2° | 119.2° |
| N4 | C10 | H6 | 119.2° | 119.2° |
| N4 | C26 | H19 | 109.5° | 109.5° |
| N4 | C26 | H18 | 109.4° | 109.5° |
| N4 | C26 | H20 | 109.5° | 109.5° |
| H19 | C26 | H18 | 109.5° | 109.5° |
| H19 | C26 | H20 | 109.5° | 109.4° |
| H18 | C26 | H20 | 109.5° | 109.5° |
| H23 | C27 | H22 | 109.5° | 109.5° |
| H23 | C27 | H21 | 109.5° | 109.5° |
| H22 | C27 | H21 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | N5 | C20 | C25 | 3.8° | 0.3° |
| C27 | N5 | C20 | C21 | 177.7° | 180.0° |
| C27 | N5 | C20 | C19 | 176.1° | 180.0° |
| C27 | N5 | C21 | C9 | 175.8° | 180.0° |
| C27 | N5 | C21 | H13 | 4.2° | 0.0° |
| N5 | C27 | H23 | H22 | 120.0° | 120.0° |
| N5 | C27 | H23 | H21 | 120.0° | 120.0° |
| N5 | C27 | H22 | H21 | 120.0° | 120.0° |
| C24 | C25 | C20 | H17 | 180.0° | 179.9° |
| C25 | C24 | C23 | H16 | 180.0° | 179.2° |
| C24 | C25 | C20 | N5 | 180.0° | 179.7° |
| C24 | C25 | C20 | C19 | 0.1° | 0.0° |
| C25 | C24 | C23 | C22 | 0.1° | 0.8° |
| C25 | C24 | C23 | H15 | 179.9° | 179.2° |
| C20 | C25 | C24 | C23 | 0.0° | 0.6° |
| C25 | C20 | N5 | C19 | 179.9° | 179.7° |
| C25 | C20 | N5 | C21 | 178.5° | 179.7° |
| C25 | C20 | C19 | C22 | 0.0° | 0.3° |
| C25 | C20 | C19 | C18 | 179.8° | 179.8° |
| C20 | C25 | C24 | H16 | 180.0° | 179.7° |
| C24 | C23 | C22 | H15 | 180.0° | 179.9° |
| C24 | C23 | C22 | C19 | 0.1° | 0.4° |
| C24 | C23 | C22 | H14 | 179.9° | 179.5° |
| C23 | C24 | C25 | H17 | 180.0° | 179.5° |
| C20 | N5 | C21 | C9 | 2.0° | 0.0° |
| N5 | C20 | C19 | C22 | 180.0° | 180.0° |
| N5 | C20 | C19 | C18 | 0.3° | 0.1° |
| C20 | N5 | C21 | H13 | 178.1° | 180.0° |
| N5 | C20 | C25 | H17 | 0.0° | 0.2° |
| C20 | N5 | C27 | H23 | 180.0° | 90.0° |
| C20 | N5 | C27 | H22 | 60.0° | 150.0° |
| C20 | N5 | C27 | H21 | 60.0° | 30.1° |
| C21 | N5 | C20 | C19 | 1.5° | 0.0° |
| N5 | C21 | C9 | H13 | 180.0° | 180.0° |
| N5 | C21 | C9 | C18 | 1.0° | 0.0° |
| N5 | C21 | C9 | N2 | 178.8° | 180.0° |
| C21 | N5 | C27 | H23 | 2.3° | 90.0° |
| C21 | N5 | C27 | H22 | 122.4° | 30.0° |
| C21 | N5 | C27 | H21 | 117.7° | 150.0° |
| C20 | C19 | C22 | C23 | 0.1° | 0.1° |
| C20 | C19 | C22 | C18 | 179.8° | 179.9° |
| C20 | C19 | C18 | C9 | 0.7° | 0.1° |
| C20 | C19 | C22 | H14 | 179.9° | 180.0° |
| C20 | C19 | C18 | H12 | 179.3° | 180.0° |
| C19 | C20 | C25 | H17 | 179.9° | 179.9° |
| C23 | C22 | C19 | H14 | 180.0° | 179.9° |
| C23 | C22 | C19 | C18 | 179.7° | 180.0° |
| C22 | C23 | C24 | H16 | 179.9° | 180.0° |
| C21 | C9 | C18 | C19 | 0.3° | 0.0° |
| C21 | C9 | C18 | N2 | 179.8° | 180.0° |
| C21 | C9 | N2 | C7 | 4.1° | 145.0° |
| C21 | C9 | N2 | H4 | 176.0° | 35.0° |
| C21 | C9 | C18 | H12 | 179.7° | 180.0° |
| C22 | C19 | C18 | C9 | 179.1° | 180.0° |
| C22 | C19 | C18 | H12 | 0.9° | 0.1° |
| C19 | C22 | C23 | H15 | 179.9° | 179.5° |
| C19 | C18 | C9 | H12 | 180.0° | 179.9° |
| C19 | C18 | C9 | N2 | 179.9° | 180.0° |
| C18 | C19 | C22 | H14 | 0.3° | 0.1° |
| C18 | C9 | N2 | C7 | 176.1° | 35.0° |
| C18 | C9 | C21 | H13 | 179.0° | 180.0° |
| C18 | C9 | N2 | H4 | 3.9° | 145.0° |
| C9 | N2 | C7 | O2 | 2.9° | 4.6° |
| C9 | N2 | C7 | H4 | 180.0° | 180.0° |
| C9 | N2 | C7 | C3 | 176.5° | 175.3° |
| N2 | C9 | C21 | H13 | 1.2° | 0.0° |
| N2 | C9 | C18 | H12 | 0.1° | 0.0° |
| O2 | C7 | N2 | C3 | 179.3° | 180.0° |
| O2 | C7 | C3 | C4 | 1.4° | 0.0° |
| O2 | C7 | C3 | N1 | 176.9° | 180.0° |
| O2 | C7 | N2 | H4 | 177.2° | 175.3° |
| N2 | C7 | C3 | C4 | 179.2° | 180.0° |
| N2 | C7 | C3 | N1 | 2.5° | 0.0° |
| C7 | C3 | C4 | N1 | 178.2° | 180.0° |
| C7 | C3 | C4 | C5 | 177.6° | 180.0° |
| C7 | C3 | N1 | C2 | 176.9° | 180.0° |
| C7 | C3 | C4 | H2 | 2.4° | 0.1° |
| C3 | C7 | N2 | H4 | 3.5° | 4.7° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C4 | C3 | N1 | C2 | 1.4° | 0.0° |
| C3 | C4 | C5 | C1 | 0.3° | 0.1° |
| C3 | C4 | C5 | H3 | 179.7° | 180.0° |
| N1 | C3 | C4 | C5 | 0.6° | 0.0° |
| C3 | N1 | C2 | C1 | 1.2° | 0.1° |
| C3 | N1 | C2 | C6 | 178.9° | 180.0° |
| N1 | C3 | C4 | H2 | 179.4° | 179.9° |
| C4 | C5 | C1 | H3 | 180.0° | 180.0° |
| C4 | C5 | C1 | C2 | 0.5° | 0.0° |
| C4 | C5 | C1 | H1 | 179.5° | 179.9° |
| N1 | C2 | C1 | C5 | 0.3° | 0.0° |
| N1 | C2 | C1 | C6 | 179.9° | 179.9° |
| N1 | C2 | C6 | N3 | 2.0° | 0.1° |
| N1 | C2 | C6 | O1 | 177.4° | 180.0° |
| N1 | C2 | C1 | H1 | 179.7° | 179.9° |
| C16 | C17 | C12 | H11 | 180.0° | 179.2° |
| C17 | C16 | C15 | H10 | 180.0° | 179.2° |
| C16 | C17 | C12 | C13 | 179.8° | 179.4° |
| C16 | C17 | C12 | C11 | 0.7° | 0.5° |
| C17 | C16 | C15 | C14 | 0.2° | 0.6° |
| C17 | C16 | C15 | H9 | 179.8° | 179.4° |
| C12 | C17 | C16 | C15 | 0.2° | 0.8° |
| C17 | C12 | C13 | C11 | 179.1° | 179.9° |
| C17 | C12 | C13 | C8 | 179.1° | 180.0° |
| C17 | C12 | C11 | C14 | 0.7° | 0.0° |
| C17 | C12 | C11 | N4 | 178.1° | 179.8° |
| C17 | C12 | C13 | H7 | 1.0° | 0.1° |
| C12 | C17 | C16 | H10 | 179.8° | 180.0° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | C11 | 0.2° | 0.1° |
| C15 | C16 | C17 | H11 | 179.7° | 180.0° |
| C16 | C15 | C14 | H8 | 179.7° | 180.0° |
| C12 | C13 | C8 | H7 | 180.0° | 179.9° |
| C12 | C13 | C8 | N3 | 179.1° | 180.0° |
| C12 | C13 | C8 | C10 | 1.0° | 0.2° |
| C13 | C12 | C11 | C14 | 179.8° | 179.9° |
| C13 | C12 | C11 | N4 | 0.9° | 0.3° |
| C13 | C12 | C17 | H11 | 0.1° | 0.2° |
| C8 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C8 | N3 | C10 | 178.1° | 179.7° |
| C13 | C8 | N3 | C6 | 155.7° | 35.3° |
| C13 | C8 | C10 | N4 | 1.1° | 0.3° |
| C13 | C8 | N3 | H5 | 24.3° | 144.7° |
| C13 | C8 | C10 | H6 | 178.9° | 179.7° |
| C5 | C1 | C2 | H1 | 180.0° | 179.9° |
| C5 | C1 | C2 | C6 | 179.8° | 180.0° |
| C1 | C5 | C4 | H2 | 179.7° | 179.9° |
| C1 | C2 | C6 | N3 | 177.9° | 180.0° |
| C1 | C2 | C6 | O1 | 2.7° | 0.0° |
| C2 | C1 | C5 | H3 | 179.5° | 180.0° |
| C2 | C6 | N3 | C8 | 178.2° | 175.3° |
| C2 | C6 | N3 | O1 | 179.5° | 180.0° |
| C2 | C6 | N3 | H5 | 1.8° | 4.6° |
| C6 | C2 | C1 | H1 | 0.2° | 0.1° |
| C12 | C11 | C14 | C15 | 0.3° | 0.2° |
| C12 | C11 | C14 | N4 | 178.9° | 179.8° |
| C12 | C11 | N4 | C10 | 0.8° | 0.2° |
| C12 | C11 | N4 | C26 | 177.8° | 179.7° |
| C11 | C12 | C13 | H7 | 179.9° | 180.0° |
| C11 | C12 | C17 | H11 | 179.2° | 179.7° |
| C12 | C11 | C14 | H8 | 179.8° | 179.7° |
| C8 | N3 | C6 | H5 | 180.0° | 180.0° |
| C8 | N3 | C6 | O1 | 1.3° | 4.7° |
| N3 | C8 | C10 | N4 | 179.2° | 180.0° |
| N3 | C8 | C10 | H6 | 0.8° | 0.0° |
| N3 | C8 | C13 | H7 | 0.9° | 0.0° |
| C6 | N3 | C8 | C10 | 26.2° | 145.0° |
| C8 | C10 | N4 | C11 | 0.2° | 0.0° |
| C8 | C10 | N4 | H6 | 180.0° | 180.0° |
| C8 | C10 | N4 | C26 | 178.8° | 180.0° |
| C10 | C8 | N3 | H5 | 153.8° | 35.0° |
| C10 | C8 | C13 | H7 | 179.0° | 179.7° |
| C15 | C14 | C11 | H8 | 180.0° | 179.9° |
| C15 | C14 | C11 | N4 | 178.6° | 180.0° |
| C14 | C15 | C16 | H10 | 179.7° | 179.8° |
| O1 | C6 | N3 | H5 | 178.7° | 175.3° |
| C14 | C11 | N4 | C10 | 179.7° | 180.0° |
| C14 | C11 | N4 | C26 | 1.1° | 0.1° |
| C11 | C14 | C15 | H9 | 179.8° | 179.9° |
| C11 | N4 | C10 | C26 | 178.6° | 180.0° |
| C11 | N4 | C10 | H6 | 179.8° | 180.0° |
| C11 | N4 | C26 | H19 | 180.0° | 90.0° |
| C11 | N4 | C26 | H18 | 60.0° | 30.0° |
| C11 | N4 | C26 | H20 | 60.0° | 150.0° |
| N4 | C11 | C14 | H8 | 1.4° | 0.1° |
| C10 | N4 | C26 | H19 | 1.4° | 90.0° |
| C10 | N4 | C26 | H18 | 118.6° | 150.0° |
| C10 | N4 | C26 | H20 | 121.4° | 30.0° |
| C26 | N4 | C10 | H6 | 1.2° | 0.0° |
| N4 | C26 | H19 | H18 | 120.0° | 120.1° |
| N4 | C26 | H19 | H20 | 120.0° | 120.0° |
| N4 | C26 | H18 | H20 | 120.0° | 120.0° |
| H2 | C4 | C5 | H3 | 0.3° | 0.1° |
| H3 | C5 | C1 | H1 | 0.5° | 0.1° |
| H9 | C15 | C14 | H8 | 0.2° | 0.0° |
| H9 | C15 | C16 | H10 | 0.3° | 0.2° |
| H11 | C17 | C16 | H10 | 0.2° | 0.8° |
| H14 | C22 | C23 | H15 | 0.1° | 0.6° |
| H16 | C24 | C23 | H15 | 0.1° | 0.0° |
| H16 | C24 | C25 | H17 | 0.0° | 0.4° |
| H19 | C26 | H18 | H20 | 120.0° | 119.9° |
| H23 | C27 | H22 | H21 | 120.0° | 120.0° |
