LHJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.37Å | 1.42Å | |
| C3 | N1 | sing | 1.35Å | 1.41Å | |
| N1 | C7 | sing | 1.47Å | 1.49Å | |
| N2 | N3 | sing | 1.40Å | 1.23Å | Aromatic |
| N3 | C2 | sing | 1.36Å | 1.34Å | Aromatic |
| N3 | C9 | sing | 1.40Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | |
| C8 | C4 | sing | 1.48Å | 1.39Å | |
| C4 | C3 | sing | 1.42Å | 1.40Å | |
| C5 | C1 | sing | 1.41Å | 1.39Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | sing | 1.42Å | 1.32Å | Aromatic |
| C6 | N2 | doub | 1.30Å | 1.33Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C15 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| F1 | C10 | sing | 1.35Å | 1.35Å | |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| O2 | C21 | doub | 1.21Å | 1.23Å | |
| N4 | C21 | sing | 1.35Å | 1.33Å | |
| C21 | C16 | sing | 1.48Å | 1.53Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C24 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | N4 | sing | 1.47Å | 1.47Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | F2 | sing | 1.35Å | 1.34Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C3 | 119.0° | 120.9° |
| C2 | N1 | C7 | 122.1° | 119.5° |
| N1 | C2 | N3 | 136.3° | 133.0° |
| N1 | C2 | C1 | 119.4° | 120.2° |
| C3 | N1 | C7 | 118.9° | 119.6° |
| N1 | C3 | C4 | 120.2° | 120.6° |
| N1 | C3 | O1 | 119.6° | 119.7° |
| N1 | C7 | H7 | 109.5° | 109.4° |
| N1 | C7 | H7A | 109.5° | 109.4° |
| N1 | C7 | H7B | 109.5° | 109.5° |
| N2 | N3 | C2 | 111.4° | 108.4° |
| N2 | N3 | C9 | 121.1° | 125.8° |
| N3 | N2 | C6 | 110.3° | 109.5° |
| C2 | N3 | C9 | 127.4° | 125.8° |
| N3 | C2 | C1 | 104.2° | 106.8° |
| N3 | C9 | C10 | 118.8° | 120.1° |
| N3 | C9 | C14 | 121.0° | 120.1° |
| C5 | C4 | C8 | 118.6° | 120.2° |
| C5 | C4 | C3 | 120.0° | 119.6° |
| C4 | C5 | C1 | 120.1° | 118.9° |
| C4 | C5 | H5 | 120.0° | 120.5° |
| C8 | C4 | C3 | 121.4° | 120.2° |
| C4 | C8 | C15 | 117.5° | 120.1° |
| C4 | C8 | C19 | 123.0° | 120.0° |
| C4 | C3 | O1 | 120.1° | 119.7° |
| C1 | C5 | H5 | 119.9° | 120.6° |
| C5 | C1 | C6 | 132.0° | 133.2° |
| C5 | C1 | C2 | 121.2° | 119.7° |
| C1 | C6 | N2 | 107.3° | 108.3° |
| C1 | C6 | H6 | 126.3° | 125.9° |
| C6 | C1 | C2 | 106.8° | 107.1° |
| N2 | C6 | H6 | 126.4° | 125.9° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| C15 | C8 | C19 | 119.5° | 119.9° |
| C8 | C15 | C16 | 120.9° | 119.7° |
| C8 | C15 | H15 | 119.5° | 120.1° |
| C8 | C19 | C20 | 120.9° | 119.9° |
| C8 | C19 | C18 | 119.7° | 120.2° |
| F1 | C10 | C9 | 120.0° | 120.0° |
| F1 | C10 | C11 | 119.6° | 120.1° |
| C9 | C10 | C11 | 120.4° | 119.9° |
| C10 | C9 | C14 | 120.2° | 119.9° |
| C10 | C11 | C12 | 119.2° | 120.1° |
| C10 | C11 | H11 | 120.4° | 119.9° |
| C14 | C13 | C12 | 120.0° | 120.1° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C13 | C14 | C9 | 119.4° | 120.0° |
| C13 | C14 | H14 | 120.3° | 120.0° |
| C12 | C13 | H13 | 120.0° | 119.9° |
| C13 | C12 | C11 | 120.8° | 120.1° |
| C13 | C12 | F2 | 119.9° | 120.0° |
| C16 | C15 | H15 | 119.6° | 120.2° |
| C15 | C16 | C17 | 119.7° | 119.9° |
| C15 | C16 | C21 | 118.5° | 120.0° |
| C16 | C17 | C18 | 119.7° | 120.1° |
| C16 | C17 | H17 | 120.2° | 119.9° |
| C17 | C16 | C21 | 121.8° | 120.1° |
| C18 | C17 | H17 | 120.2° | 119.9° |
| C17 | C18 | C19 | 120.5° | 120.2° |
| C17 | C18 | H18 | 119.7° | 119.9° |
| C19 | C20 | H20 | 109.5° | 109.5° |
| C19 | C20 | H20A | 109.5° | 109.5° |
| C19 | C20 | H20B | 109.5° | 109.5° |
| C20 | C19 | C18 | 119.5° | 119.9° |
| H20 | C20 | H20A | 109.5° | 109.4° |
| H20 | C20 | H20B | 109.5° | 109.4° |
| H20A | C20 | H20B | 109.4° | 109.5° |
| O2 | C21 | N4 | 123.9° | 120.0° |
| O2 | C21 | C16 | 120.3° | 120.0° |
| N4 | C21 | C16 | 115.7° | 119.9° |
| C21 | N4 | C22 | 121.8° | 119.9° |
| C21 | N4 | HN4 | 119.1° | 120.0° |
| C23 | C22 | C24 | 60.0° | 60.0° |
| C23 | C22 | N4 | 115.4° | 117.5° |
| C23 | C22 | H22 | 135.3° | 117.5° |
| C22 | C23 | C24 | 59.9° | 60.0° |
| C22 | C23 | H23 | 130.9° | 117.5° |
| C22 | C23 | H23A | 131.0° | 117.5° |
| C24 | C22 | N4 | 116.0° | 117.5° |
| C24 | C22 | H22 | 134.9° | 117.5° |
| C22 | C24 | C23 | 60.1° | 60.0° |
| C22 | C24 | H24 | 130.9° | 117.5° |
| C22 | C24 | H24A | 130.9° | 117.5° |
| N4 | C22 | H22 | 95.1° | 115.6° |
| C22 | N4 | HN4 | 119.1° | 120.1° |
| C23 | C24 | H24 | 130.8° | 117.5° |
| C23 | C24 | H24A | 130.9° | 117.5° |
| C24 | C23 | H23 | 130.9° | 117.5° |
| C24 | C23 | H23A | 130.9° | 117.5° |
| H24 | C24 | H24A | 81.8° | 115.6° |
| H23 | C23 | H23A | 81.7° | 115.6° |
| C19 | C18 | H18 | 119.8° | 119.9° |
| C9 | C14 | H14 | 120.3° | 120.0° |
| C11 | C12 | F2 | 119.2° | 119.9° |
| C12 | C11 | H11 | 120.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C3 | C7 | 179.8° | 179.8° |
| N1 | C2 | N3 | N2 | 179.8° | 180.0° |
| N1 | C2 | N3 | C1 | 179.6° | 179.9° |
| N1 | C2 | N3 | C9 | 1.3° | 0.0° |
| C2 | N1 | C3 | C4 | 0.3° | 0.2° |
| N1 | C2 | C1 | C5 | 0.2° | 0.1° |
| N1 | C2 | C1 | C6 | 180.0° | 179.8° |
| C2 | N1 | C7 | H7 | 180.0° | 178.5° |
| C2 | N1 | C7 | H7A | 60.0° | 58.5° |
| C2 | N1 | C7 | H7B | 60.0° | 61.5° |
| C2 | N1 | C3 | O1 | 179.9° | 179.8° |
| C3 | N1 | C2 | N3 | 179.8° | 179.7° |
| N1 | C3 | C4 | C5 | 0.6° | 0.0° |
| N1 | C3 | C4 | C8 | 179.4° | 180.0° |
| N1 | C3 | C4 | O1 | 179.8° | 180.0° |
| C3 | N1 | C7 | H7 | 0.2° | 1.7° |
| C3 | N1 | C7 | H7A | 120.2° | 121.7° |
| C3 | N1 | C7 | H7B | 119.9° | 118.3° |
| C3 | N1 | C2 | C1 | 0.2° | 0.2° |
| C7 | N1 | C2 | N3 | 0.4° | 0.1° |
| C7 | N1 | C3 | C4 | 179.8° | 180.0° |
| N1 | C7 | H7 | H7A | 120.0° | 120.0° |
| N1 | C7 | H7 | H7B | 120.0° | 120.0° |
| N1 | C7 | H7A | H7B | 120.0° | 120.0° |
| C7 | N1 | C3 | O1 | 0.1° | 0.0° |
| C7 | N1 | C2 | C1 | 180.0° | 180.0° |
| N2 | N3 | C2 | C9 | 178.5° | 180.0° |
| N3 | N2 | C6 | C1 | 0.4° | 0.3° |
| N3 | N2 | C6 | H6 | 179.6° | 179.7° |
| N2 | N3 | C9 | C10 | 95.7° | 88.3° |
| N2 | N3 | C2 | C1 | 0.6° | 0.0° |
| N2 | N3 | C9 | C14 | 82.9° | 91.6° |
| N3 | C2 | C1 | C5 | 180.0° | 180.0° |
| N3 | C2 | C1 | C6 | 0.3° | 0.2° |
| C2 | N3 | N2 | C6 | 0.6° | 0.2° |
| C2 | N3 | C9 | C10 | 82.7° | 91.6° |
| C2 | N3 | C9 | C14 | 98.7° | 88.4° |
| C9 | N3 | N2 | C6 | 179.3° | 179.8° |
| N3 | C9 | C10 | F1 | 1.3° | 0.3° |
| N3 | C9 | C10 | C14 | 178.6° | 180.0° |
| N3 | C9 | C10 | C11 | 179.5° | 180.0° |
| N3 | C9 | C14 | C13 | 179.3° | 180.0° |
| C9 | N3 | C2 | C1 | 179.1° | 180.0° |
| N3 | C9 | C14 | H14 | 0.8° | 0.1° |
| C5 | C4 | C8 | C3 | 178.8° | 179.9° |
| C4 | C5 | C1 | H5 | 180.0° | 179.7° |
| C4 | C5 | C1 | C6 | 179.9° | 180.0° |
| C5 | C4 | C8 | C15 | 95.4° | 105.2° |
| C5 | C4 | C8 | C19 | 84.0° | 75.0° |
| C5 | C4 | C3 | O1 | 179.6° | 179.9° |
| C4 | C5 | C1 | C2 | 0.5° | 0.3° |
| C8 | C4 | C5 | C1 | 179.5° | 179.8° |
| C8 | C4 | C5 | H5 | 0.5° | 0.1° |
| C4 | C8 | C15 | C19 | 179.5° | 179.8° |
| C4 | C8 | C15 | C16 | 179.9° | 180.0° |
| C4 | C8 | C15 | H15 | 0.1° | 0.0° |
| C4 | C8 | C19 | C20 | 0.4° | 0.1° |
| C4 | C8 | C19 | C18 | 179.9° | 180.0° |
| C8 | C4 | C3 | O1 | 0.8° | 0.0° |
| C3 | C4 | C5 | C1 | 0.7° | 0.3° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| C3 | C4 | C8 | C15 | 83.4° | 74.7° |
| C3 | C4 | C8 | C19 | 97.1° | 105.0° |
| C5 | C1 | C6 | C2 | 179.7° | 179.7° |
| C5 | C1 | C6 | N2 | 179.7° | 179.9° |
| C5 | C1 | C6 | H6 | 0.4° | 0.0° |
| H5 | C5 | C1 | C6 | 0.2° | 0.3° |
| H5 | C5 | C1 | C2 | 179.5° | 180.0° |
| C1 | C6 | N2 | H6 | 180.0° | 179.9° |
| N2 | C6 | C1 | C2 | 0.0° | 0.3° |
| H6 | C6 | C1 | C2 | 180.0° | 179.7° |
| H7 | C7 | H7A | H7B | 120.0° | 120.1° |
| C8 | C15 | C16 | H15 | 180.0° | 180.0° |
| C8 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C8 | C19 | C20 | 179.9° | 179.7° |
| C8 | C15 | C16 | C21 | 179.9° | 180.0° |
| C15 | C8 | C19 | C18 | 0.5° | 0.2° |
| C19 | C8 | C15 | C16 | 0.5° | 0.2° |
| C19 | C8 | C15 | H15 | 179.5° | 179.8° |
| C8 | C19 | C18 | C17 | 0.2° | 0.0° |
| C8 | C19 | C20 | C18 | 179.7° | 180.0° |
| C8 | C19 | C20 | H20 | 89.8° | 90.0° |
| C8 | C19 | C20 | H20A | 150.1° | 150.0° |
| C8 | C19 | C20 | H20B | 30.2° | 29.9° |
| C8 | C19 | C18 | H18 | 179.7° | 180.0° |
| F1 | C10 | C9 | C11 | 179.2° | 179.7° |
| F1 | C10 | C9 | C14 | 179.8° | 179.7° |
| F1 | C10 | C11 | C12 | 179.9° | 179.8° |
| F1 | C10 | C11 | H11 | 0.1° | 0.3° |
| C10 | C9 | C14 | C13 | 0.7° | 0.0° |
| C10 | C9 | C14 | H14 | 179.3° | 179.9° |
| C9 | C10 | C11 | C12 | 0.7° | 0.1° |
| C9 | C10 | C11 | H11 | 179.3° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | C9 | C14 | 1.0° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | F2 | 179.7° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C13 | C14 | C9 | H14 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C14 | C13 | C12 | F2 | 179.9° | 180.0° |
| C12 | C13 | C14 | C9 | 0.2° | 0.0° |
| C12 | C13 | C14 | H14 | 179.8° | 179.9° |
| C13 | C12 | C11 | F2 | 179.9° | 180.0° |
| C13 | C12 | C11 | H11 | 179.8° | 180.0° |
| H13 | C13 | C14 | C9 | 179.8° | 180.0° |
| H13 | C13 | C14 | H14 | 0.2° | 0.1° |
| H13 | C13 | C12 | C11 | 180.0° | 180.0° |
| H13 | C13 | C12 | F2 | 0.1° | 0.0° |
| C15 | C16 | C17 | C21 | 179.8° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.3° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C15 | C16 | C21 | O2 | 3.1° | 0.0° |
| C15 | C16 | C21 | N4 | 177.1° | 180.0° |
| H15 | C15 | C16 | C17 | 179.7° | 179.9° |
| H15 | C15 | C16 | C21 | 0.1° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C17 | C16 | C21 | O2 | 176.7° | 179.9° |
| C17 | C16 | C21 | N4 | 3.1° | 0.1° |
| C16 | C17 | C18 | C19 | 0.0° | 0.3° |
| C16 | C17 | C18 | H18 | 179.9° | 179.7° |
| C17 | C18 | C19 | C20 | 179.9° | 180.0° |
| C18 | C17 | C16 | C21 | 179.9° | 179.8° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| H17 | C17 | C16 | C21 | 0.1° | 0.1° |
| H17 | C17 | C18 | C19 | 180.0° | 180.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| C19 | C20 | H20 | H20A | 120.0° | 120.1° |
| C19 | C20 | H20 | H20B | 120.0° | 120.0° |
| C19 | C20 | H20A | H20B | 120.0° | 120.1° |
| C20 | C19 | C18 | H18 | 0.1° | 0.0° |
| H20 | C20 | H20A | H20B | 120.0° | 119.9° |
| H20 | C20 | C19 | C18 | 89.8° | 90.0° |
| H20A | C20 | C19 | C18 | 30.2° | 30.0° |
| H20B | C20 | C19 | C18 | 150.1° | 150.0° |
| O2 | C21 | N4 | C16 | 179.8° | 180.0° |
| O2 | C21 | N4 | C22 | 0.5° | 0.0° |
| O2 | C21 | N4 | HN4 | 179.5° | 180.0° |
| C21 | N4 | C22 | C23 | 76.0° | 136.3° |
| C21 | N4 | C22 | C24 | 143.4° | 155.1° |
| C21 | N4 | C22 | HN4 | 180.0° | 180.0° |
| C21 | N4 | C22 | H22 | 70.4° | 9.4° |
| C16 | C21 | N4 | C22 | 179.8° | 180.0° |
| C16 | C21 | N4 | HN4 | 0.2° | 0.0° |
| C23 | C22 | C24 | N4 | 105.7° | 107.5° |
| C23 | C22 | C24 | H22 | 125.7° | 107.5° |
| C23 | C22 | N4 | H22 | 146.4° | 145.7° |
| C22 | C23 | C24 | H23 | 120.0° | 107.5° |
| C22 | C23 | C24 | H23A | 120.0° | 107.5° |
| C22 | C23 | C24 | H24 | 120.0° | 107.5° |
| C22 | C23 | C24 | H24A | 120.0° | 107.4° |
| C22 | C23 | H23 | H23A | 138.6° | 145.7° |
| C23 | C22 | N4 | HN4 | 104.0° | 43.7° |
| C24 | C22 | N4 | H22 | 146.2° | 145.7° |
| C22 | C24 | H24 | H24A | 138.6° | 145.6° |
| C24 | C22 | N4 | HN4 | 36.6° | 24.9° |
| N4 | C22 | C24 | H24 | 14.3° | 0.0° |
| N4 | C22 | C24 | H24A | 134.3° | 145.0° |
| N4 | C22 | C23 | H23 | 133.4° | 145.1° |
| N4 | C22 | C23 | H23A | 13.4° | 0.0° |
| H22 | C22 | C24 | H24 | 114.3° | 145.0° |
| H22 | C22 | C24 | H24A | 5.7° | 0.1° |
| H22 | C22 | C23 | H23 | 5.1° | 0.0° |
| H22 | C22 | C23 | H23A | 114.9° | 145.0° |
| H22 | C22 | N4 | HN4 | 109.6° | 170.6° |
| C23 | C24 | H24 | H24A | 138.5° | 145.8° |
| C24 | C23 | H23 | H23A | 138.6° | 145.7° |
| H24 | C24 | C23 | H23 | 120.0° | 145.0° |
| H24 | C24 | C23 | H23A | 0.0° | 0.0° |
| H24A | C24 | C23 | H23 | 0.0° | 0.1° |
| H24A | C24 | C23 | H23A | 119.9° | 145.1° |
| F2 | C12 | C11 | H11 | 0.3° | 0.1° |
