HLJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | N4 | sing | 1.47Å | 1.46Å | |
| C23 | N4 | sing | 1.39Å | 1.37Å | |
| C23 | C24 | doub | 1.33Å | 1.34Å | |
| N4 | C21 | sing | 1.37Å | 1.39Å | |
| C24 | N3 | sing | 1.39Å | 1.39Å | |
| C21 | N3 | sing | 1.37Å | 1.34Å | |
| C21 | N5 | doub | 1.31Å | 1.32Å | |
| N3 | C20 | sing | 1.47Å | 1.47Å | |
| C20 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| F1 | C15 | sing | 1.35Å | 1.35Å | |
| C19 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | N2 | sing | 1.32Å | 1.31Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.48Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C1 | sing | 1.48Å | 1.50Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| CL1 | C5 | sing | 1.74Å | 1.73Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| CL2 | C6 | sing | 1.74Å | 1.73Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| N5 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | N4 | C23 | 126.5° | 126.1° |
| C22 | N4 | C21 | 125.9° | 126.1° |
| N4 | C22 | H9 | 109.5° | 109.5° |
| N4 | C22 | H10 | 109.5° | 109.4° |
| N4 | C22 | H11 | 109.4° | 109.5° |
| N4 | C23 | C24 | 108.0° | 108.5° |
| C23 | N4 | C21 | 107.6° | 107.8° |
| N4 | C23 | H20 | 126.0° | 125.8° |
| C23 | C24 | N3 | 108.6° | 108.5° |
| C23 | C24 | H12 | 125.7° | 125.7° |
| C24 | C23 | H20 | 126.0° | 125.7° |
| N4 | C21 | N3 | 107.8° | 107.4° |
| N4 | C21 | N5 | 125.4° | 126.3° |
| C24 | N3 | C21 | 107.9° | 107.8° |
| C24 | N3 | C20 | 124.6° | 126.1° |
| N3 | C24 | H12 | 125.7° | 125.8° |
| N3 | C21 | N5 | 126.7° | 126.3° |
| C21 | N3 | C20 | 127.5° | 126.1° |
| C21 | N5 | H22 | 112.0° | 120.0° |
| N3 | C20 | C19 | 110.4° | 109.5° |
| N3 | C20 | H7 | 109.3° | 109.4° |
| N3 | C20 | H8 | 109.2° | 109.4° |
| C20 | C19 | C18 | 121.1° | 119.9° |
| C20 | C19 | C25 | 119.6° | 119.9° |
| C19 | C20 | H7 | 109.2° | 109.5° |
| C19 | C20 | H8 | 109.2° | 109.5° |
| C19 | C18 | C11 | 121.6° | 120.2° |
| C18 | C19 | C25 | 119.3° | 120.2° |
| C19 | C18 | H17 | 119.2° | 119.9° |
| C18 | C11 | C12 | 120.3° | 120.1° |
| C18 | C11 | C10 | 117.8° | 119.9° |
| C11 | C18 | H17 | 119.2° | 119.9° |
| F1 | C15 | C16 | 118.9° | 119.5° |
| F1 | C15 | N2 | 115.9° | 119.5° |
| C19 | C25 | C9 | 120.3° | 120.1° |
| C19 | C25 | H21 | 119.9° | 119.9° |
| C16 | C15 | N2 | 125.3° | 121.0° |
| C15 | C16 | C17 | 116.4° | 119.3° |
| C15 | C16 | H16 | 121.8° | 120.4° |
| C15 | N2 | C13 | 118.8° | 121.8° |
| C16 | C17 | C12 | 120.5° | 118.3° |
| C16 | C17 | H6 | 119.7° | 120.8° |
| C17 | C16 | H16 | 121.8° | 120.3° |
| N2 | C13 | C14 | 116.7° | 119.7° |
| N2 | C13 | C12 | 121.0° | 120.6° |
| C14 | C13 | C12 | 122.4° | 119.7° |
| C13 | C14 | H13 | 109.5° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| C13 | C12 | C17 | 118.1° | 119.0° |
| C13 | C12 | C11 | 121.8° | 120.5° |
| C17 | C12 | C11 | 120.1° | 120.5° |
| C12 | C17 | H6 | 119.8° | 120.9° |
| C12 | C11 | C10 | 121.7° | 120.0° |
| C11 | C10 | C9 | 121.2° | 119.7° |
| C11 | C10 | H5 | 119.4° | 120.1° |
| C25 | C9 | C10 | 119.7° | 119.8° |
| C25 | C9 | C1 | 119.1° | 120.1° |
| C9 | C25 | H21 | 119.9° | 120.0° |
| C10 | C9 | C1 | 121.1° | 120.1° |
| C9 | C10 | H5 | 119.4° | 120.1° |
| C9 | C1 | O1 | 121.2° | 120.0° |
| C9 | C1 | N1 | 116.0° | 120.0° |
| O1 | C1 | N1 | 122.7° | 120.0° |
| C1 | N1 | C2 | 121.4° | 120.0° |
| C1 | N1 | H1 | 119.3° | 120.0° |
| CL1 | C5 | C4 | 119.6° | 120.0° |
| CL1 | C5 | C6 | 119.9° | 120.0° |
| N1 | C2 | C3 | 113.2° | 109.4° |
| C2 | N1 | H1 | 119.3° | 120.0° |
| N1 | C2 | H18 | 108.5° | 109.5° |
| N1 | C2 | H19 | 108.5° | 109.5° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C5 | C4 | C3 | 119.9° | 120.0° |
| C5 | C4 | H2 | 120.1° | 120.0° |
| C5 | C6 | CL2 | 120.4° | 120.0° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C4 | C3 | C2 | 120.6° | 120.0° |
| C4 | C3 | C8 | 119.1° | 120.0° |
| C3 | C4 | H2 | 120.0° | 120.0° |
| CL2 | C6 | C7 | 119.6° | 120.0° |
| C6 | C7 | C8 | 119.4° | 120.0° |
| C6 | C7 | H3 | 120.3° | 120.0° |
| C2 | C3 | C8 | 120.3° | 120.0° |
| C3 | C2 | H18 | 108.6° | 109.4° |
| C3 | C2 | H19 | 108.5° | 109.4° |
| C3 | C8 | C7 | 121.2° | 120.1° |
| C3 | C8 | H4 | 119.4° | 119.9° |
| C8 | C7 | H3 | 120.3° | 120.1° |
| C7 | C8 | H4 | 119.4° | 120.0° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H9 | C22 | H11 | 109.4° | 109.4° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.4° | 109.4° |
| H13 | C14 | H15 | 109.4° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H18 | C2 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | N4 | C23 | C21 | 178.7° | 180.0° |
| C22 | N4 | C23 | C24 | 175.9° | 180.0° |
| C22 | N4 | C21 | N3 | 174.9° | 179.9° |
| C22 | N4 | C21 | N5 | 2.8° | 0.1° |
| N4 | C22 | H9 | H10 | 120.0° | 120.0° |
| N4 | C22 | H9 | H11 | 120.0° | 120.0° |
| N4 | C22 | H10 | H11 | 120.0° | 120.0° |
| C22 | N4 | C23 | H20 | 4.1° | 0.0° |
| N4 | C23 | C24 | H20 | 180.0° | 179.9° |
| N4 | C23 | C24 | N3 | 0.8° | 0.1° |
| C23 | N4 | C21 | N3 | 3.7° | 0.1° |
| C23 | N4 | C21 | N5 | 178.6° | 179.9° |
| C23 | N4 | C22 | H9 | 180.0° | 0.0° |
| C23 | N4 | C22 | H10 | 60.0° | 120.0° |
| C23 | N4 | C22 | H11 | 60.0° | 119.9° |
| N4 | C23 | C24 | H12 | 179.2° | 179.8° |
| C24 | C23 | N4 | C21 | 2.8° | 0.0° |
| C23 | C24 | N3 | H12 | 180.0° | 180.0° |
| C23 | C24 | N3 | C21 | 1.5° | 0.2° |
| C23 | C24 | N3 | C20 | 177.8° | 180.0° |
| N4 | C21 | N3 | C24 | 3.2° | 0.2° |
| N4 | C21 | N3 | N5 | 177.7° | 180.0° |
| N4 | C21 | N3 | C20 | 176.1° | 180.0° |
| C21 | N4 | C22 | H9 | 1.6° | 180.0° |
| C21 | N4 | C22 | H10 | 121.6° | 60.0° |
| C21 | N4 | C22 | H11 | 118.4° | 60.0° |
| C21 | N4 | C23 | H20 | 177.2° | 179.9° |
| N4 | C21 | N5 | H22 | 177.3° | 179.9° |
| C24 | N3 | C21 | C20 | 179.4° | 179.8° |
| C24 | N3 | C21 | N5 | 179.1° | 179.8° |
| C24 | N3 | C20 | C19 | 60.9° | 90.2° |
| C24 | N3 | C20 | H7 | 178.9° | 29.7° |
| C24 | N3 | C20 | H8 | 59.2° | 149.7° |
| N3 | C24 | C23 | H20 | 179.2° | 179.9° |
| C21 | N3 | C20 | C19 | 119.8° | 90.0° |
| C21 | N3 | C20 | H7 | 0.3° | 150.0° |
| C21 | N3 | C20 | H8 | 120.1° | 30.0° |
| C21 | N3 | C24 | H12 | 178.5° | 179.7° |
| N3 | C21 | N5 | H22 | 0.0° | 0.1° |
| N5 | C21 | N3 | C20 | 1.5° | 0.0° |
| N3 | C20 | C19 | H7 | 120.2° | 120.0° |
| N3 | C20 | C19 | H8 | 120.1° | 120.0° |
| N3 | C20 | C19 | C18 | 83.0° | 90.0° |
| N3 | C20 | C19 | C25 | 94.4° | 90.0° |
| N3 | C20 | H7 | H8 | 119.6° | 119.9° |
| C20 | N3 | C24 | H12 | 2.1° | 0.1° |
| C20 | C19 | C18 | C25 | 177.4° | 180.0° |
| C20 | C19 | C18 | C11 | 179.2° | 179.9° |
| C20 | C19 | C25 | C9 | 178.9° | 179.9° |
| C19 | C20 | H7 | H8 | 119.6° | 120.1° |
| C20 | C19 | C18 | H17 | 0.8° | 0.0° |
| C20 | C19 | C25 | H21 | 1.0° | 0.0° |
| C19 | C18 | C11 | H17 | 180.0° | 179.9° |
| C19 | C18 | C11 | C12 | 178.3° | 180.0° |
| C19 | C18 | C11 | C10 | 2.8° | 0.1° |
| C18 | C19 | C25 | C9 | 1.5° | 0.0° |
| C18 | C19 | C20 | H7 | 156.8° | 29.9° |
| C18 | C19 | C20 | H8 | 37.1° | 150.0° |
| C18 | C19 | C25 | H21 | 178.5° | 179.9° |
| C11 | C18 | C19 | C25 | 1.8° | 0.0° |
| C18 | C11 | C12 | C13 | 82.5° | 130.0° |
| C18 | C11 | C12 | C17 | 94.6° | 50.0° |
| C18 | C11 | C12 | C10 | 175.3° | 179.9° |
| C18 | C11 | C10 | C9 | 3.7° | 0.1° |
| C18 | C11 | C10 | H5 | 176.3° | 179.7° |
| F1 | C15 | C16 | N2 | 178.7° | 179.8° |
| F1 | C15 | C16 | C17 | 179.8° | 180.0° |
| F1 | C15 | N2 | C13 | 179.8° | 179.7° |
| F1 | C15 | C16 | H16 | 0.2° | 0.2° |
| C19 | C25 | C9 | H21 | 180.0° | 179.9° |
| C19 | C25 | C9 | C10 | 2.3° | 0.0° |
| C19 | C25 | C9 | C1 | 178.8° | 179.7° |
| C25 | C19 | C20 | H7 | 25.8° | 150.0° |
| C25 | C19 | C20 | H8 | 145.5° | 30.0° |
| C25 | C19 | C18 | H17 | 178.2° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C16 | C15 | N2 | C13 | 1.5° | 0.0° |
| C15 | C16 | C17 | C12 | 1.2° | 0.3° |
| C15 | C16 | C17 | H6 | 178.8° | 179.8° |
| N2 | C15 | C16 | C17 | 1.1° | 0.3° |
| C15 | N2 | C13 | C14 | 179.8° | 180.0° |
| C15 | N2 | C13 | C12 | 1.9° | 0.3° |
| N2 | C15 | C16 | H16 | 178.9° | 180.0° |
| C16 | C17 | C12 | C13 | 1.6° | 0.0° |
| C16 | C17 | C12 | H6 | 180.0° | 179.9° |
| C16 | C17 | C12 | C11 | 178.8° | 180.0° |
| N2 | C13 | C14 | C12 | 178.2° | 179.7° |
| N2 | C13 | C12 | C17 | 2.0° | 0.3° |
| N2 | C13 | C12 | C11 | 179.2° | 179.7° |
| N2 | C13 | C14 | H13 | 0.0° | 89.7° |
| N2 | C13 | C14 | H14 | 120.0° | 30.3° |
| N2 | C13 | C14 | H15 | 120.0° | 150.3° |
| C14 | C13 | C12 | C17 | 179.8° | 180.0° |
| C14 | C13 | C12 | C11 | 2.7° | 0.0° |
| C13 | C14 | H13 | H14 | 120.0° | 120.0° |
| C13 | C14 | H13 | H15 | 120.0° | 120.0° |
| C13 | C14 | H14 | H15 | 120.0° | 120.0° |
| C13 | C12 | C17 | C11 | 177.2° | 180.0° |
| C13 | C12 | C11 | C10 | 102.2° | 50.1° |
| C13 | C12 | C17 | H6 | 178.4° | 180.0° |
| C12 | C13 | C14 | H13 | 178.2° | 90.0° |
| C12 | C13 | C14 | H14 | 58.3° | 150.1° |
| C12 | C13 | C14 | H15 | 61.8° | 30.1° |
| C17 | C12 | C11 | C10 | 80.7° | 129.9° |
| C12 | C17 | C16 | H16 | 178.8° | 180.0° |
| C12 | C11 | C10 | C9 | 179.1° | 180.0° |
| C12 | C11 | C10 | H5 | 0.9° | 0.3° |
| C11 | C12 | C17 | H6 | 1.2° | 0.0° |
| C12 | C11 | C18 | H17 | 1.7° | 0.1° |
| C11 | C10 | C9 | C25 | 3.5° | 0.1° |
| C11 | C10 | C9 | H5 | 180.0° | 179.7° |
| C11 | C10 | C9 | C1 | 180.0° | 179.8° |
| C10 | C11 | C18 | H17 | 177.1° | 180.0° |
| C25 | C9 | C10 | C1 | 176.4° | 179.7° |
| C25 | C9 | C1 | O1 | 22.6° | 0.3° |
| C25 | C9 | C1 | N1 | 154.6° | 179.7° |
| C25 | C9 | C10 | H5 | 176.5° | 179.7° |
| C10 | C9 | C1 | O1 | 160.9° | 180.0° |
| C10 | C9 | C1 | N1 | 21.8° | 0.0° |
| C10 | C9 | C25 | H21 | 177.7° | 180.0° |
| C9 | C1 | O1 | N1 | 177.1° | 179.9° |
| C9 | C1 | N1 | C2 | 172.8° | 180.0° |
| C9 | C1 | N1 | H1 | 7.2° | 0.3° |
| C1 | C9 | C10 | H5 | 0.1° | 0.0° |
| C1 | C9 | C25 | H21 | 1.1° | 0.3° |
| O1 | C1 | N1 | C2 | 4.4° | 0.1° |
| O1 | C1 | N1 | H1 | 175.6° | 179.7° |
| C1 | N1 | C2 | H1 | 180.0° | 179.8° |
| C1 | N1 | C2 | C3 | 72.0° | 179.7° |
| C1 | N1 | C2 | H18 | 48.6° | 60.3° |
| C1 | N1 | C2 | H19 | 167.5° | 59.8° |
| CL1 | C5 | C4 | C6 | 179.6° | 179.9° |
| CL1 | C5 | C4 | C3 | 179.7° | 180.0° |
| CL1 | C5 | C6 | CL2 | 0.5° | 0.0° |
| CL1 | C5 | C6 | C7 | 179.7° | 180.0° |
| CL1 | C5 | C4 | H2 | 0.4° | 0.3° |
| N1 | C2 | C3 | C4 | 40.4° | 90.0° |
| N1 | C2 | C3 | H18 | 120.5° | 120.0° |
| N1 | C2 | C3 | H19 | 120.6° | 120.0° |
| N1 | C2 | C3 | C8 | 140.4° | 90.3° |
| N1 | C2 | H18 | H19 | 118.3° | 120.1° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C4 | C5 | C6 | CL2 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C4 | C3 | C2 | 179.3° | 179.7° |
| C5 | C4 | C3 | C8 | 0.1° | 0.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | CL2 | C7 | 179.7° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C4 | H2 | 179.9° | 179.7° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C8 | 179.2° | 179.7° |
| C4 | C3 | C8 | C7 | 0.2° | 0.0° |
| C4 | C3 | C8 | H4 | 179.8° | 180.0° |
| C4 | C3 | C2 | H18 | 161.0° | 30.0° |
| C4 | C3 | C2 | H19 | 80.1° | 150.0° |
| CL2 | C6 | C7 | C8 | 179.7° | 180.0° |
| CL2 | C6 | C7 | H3 | 0.2° | 0.0° |
| C6 | C7 | C8 | C3 | 0.2° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | H4 | 179.9° | 180.0° |
| C2 | C3 | C8 | C7 | 179.4° | 179.7° |
| C3 | C2 | N1 | H1 | 108.1° | 0.0° |
| C2 | C3 | C4 | H2 | 0.7° | 0.0° |
| C2 | C3 | C8 | H4 | 0.6° | 0.3° |
| C3 | C2 | H18 | H19 | 118.3° | 120.0° |
| C3 | C8 | C7 | H4 | 180.0° | 180.0° |
| C8 | C3 | C4 | H2 | 179.9° | 179.7° |
| C3 | C8 | C7 | H3 | 179.8° | 180.0° |
| C8 | C3 | C2 | H18 | 19.8° | 149.8° |
| C8 | C3 | C2 | H19 | 99.1° | 29.7° |
| H1 | N1 | C2 | H18 | 131.4° | 119.9° |
| H1 | N1 | C2 | H19 | 12.5° | 120.0° |
| H3 | C7 | C8 | H4 | 0.1° | 0.0° |
| H6 | C17 | C16 | H16 | 1.2° | 0.1° |
| H9 | C22 | H10 | H11 | 120.0° | 120.0° |
| H12 | C24 | C23 | H20 | 0.8° | 0.1° |
| H13 | C14 | H14 | H15 | 119.9° | 120.1° |
