JHE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | C13 | sing | 1.51Å | 1.52Å | |
| C22 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | O2 | sing | 1.36Å | 1.37Å | |
| F1 | C23 | sing | 1.40Å | 1.32Å | |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| O2 | C23 | sing | 1.43Å | 1.44Å | |
| C15 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | F | sing | 1.40Å | 1.32Å | |
| C23 | F2 | sing | 1.40Å | 1.33Å | |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C3 | sing | 1.48Å | 1.49Å | |
| C9 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.36Å | 1.49Å | |
| C3 | N | sing | 1.36Å | 1.42Å | |
| O1 | N | sing | 1.42Å | 1.43Å | |
| C4 | C | sing | 1.41Å | 1.49Å | |
| N | C2 | sing | 1.38Å | 1.41Å | |
| C | O | doub | 1.22Å | 1.25Å | |
| C | C1 | sing | 1.48Å | 1.50Å | |
| C2 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.50Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C13 | 111.6° | 109.5° |
| C16 | C17 | C22 | 119.6° | 120.0° |
| C16 | C17 | C18 | 119.4° | 119.9° |
| C17 | C16 | H12 | 108.9° | 109.4° |
| C17 | C16 | H13 | 108.9° | 109.4° |
| C16 | C13 | C14 | 117.9° | 119.8° |
| C16 | C13 | C12 | 123.4° | 119.9° |
| C13 | C16 | H12 | 109.0° | 109.5° |
| C13 | C16 | H13 | 109.0° | 109.4° |
| C17 | C22 | C21 | 119.4° | 120.1° |
| C22 | C17 | C18 | 121.0° | 120.1° |
| C17 | C22 | H16 | 120.3° | 120.0° |
| C22 | C21 | C20 | 120.3° | 119.9° |
| C22 | C21 | H15 | 119.9° | 120.0° |
| C21 | C22 | H16 | 120.3° | 120.0° |
| C17 | C18 | C19 | 119.2° | 120.1° |
| C17 | C18 | H17 | 120.4° | 120.0° |
| C21 | C20 | C19 | 120.1° | 119.9° |
| C21 | C20 | O2 | 119.9° | 120.0° |
| C20 | C21 | H15 | 119.9° | 120.0° |
| C13 | C14 | C15 | 121.0° | 120.2° |
| C14 | C13 | C12 | 118.7° | 120.3° |
| C13 | C14 | H10 | 119.5° | 119.9° |
| C14 | C15 | C10 | 120.2° | 119.8° |
| C15 | C14 | H10 | 119.5° | 119.9° |
| C14 | C15 | H11 | 119.9° | 120.1° |
| C18 | C19 | C20 | 120.0° | 119.9° |
| C18 | C19 | H14 | 120.0° | 120.0° |
| C19 | C18 | H17 | 120.4° | 120.0° |
| C19 | C20 | O2 | 119.9° | 120.1° |
| C20 | C19 | H14 | 120.0° | 120.0° |
| C20 | O2 | C23 | 122.5° | 117.0° |
| F1 | C23 | O2 | 106.8° | 109.5° |
| F1 | C23 | F | 110.1° | 109.5° |
| F1 | C23 | F2 | 109.1° | 109.5° |
| C13 | C12 | C11 | 120.6° | 120.2° |
| C13 | C12 | H9 | 119.7° | 119.9° |
| O2 | C23 | F | 109.3° | 109.5° |
| O2 | C23 | F2 | 113.9° | 109.5° |
| C15 | C10 | C11 | 119.6° | 119.7° |
| C15 | C10 | C3 | 119.0° | 120.1° |
| C10 | C15 | H11 | 119.9° | 120.1° |
| F | C23 | F2 | 107.7° | 109.5° |
| C12 | C11 | C10 | 120.0° | 119.8° |
| C12 | C11 | H8 | 120.0° | 120.1° |
| C11 | C12 | H9 | 119.7° | 119.9° |
| C11 | C10 | C3 | 121.4° | 120.2° |
| C10 | C11 | H8 | 120.0° | 120.1° |
| C10 | C3 | C4 | 122.1° | 118.9° |
| C10 | C3 | N | 117.6° | 118.9° |
| C9 | C4 | C3 | 120.1° | 120.0° |
| C9 | C4 | C | 121.3° | 120.0° |
| C4 | C9 | H5 | 109.5° | 109.4° |
| C4 | C9 | H6 | 109.5° | 109.5° |
| C4 | C9 | H7 | 109.4° | 109.5° |
| C4 | C3 | N | 120.4° | 122.2° |
| C3 | C4 | C | 118.7° | 120.0° |
| C3 | N | O1 | 119.2° | 119.3° |
| C3 | N | C2 | 123.1° | 121.5° |
| O1 | N | C2 | 117.7° | 119.2° |
| N | O1 | H18 | 109.5° | 114.0° |
| C4 | C | O | 121.4° | 121.0° |
| C4 | C | C1 | 118.9° | 118.0° |
| N | C2 | C8 | 120.5° | 121.0° |
| N | C2 | C1 | 119.8° | 119.6° |
| O | C | C1 | 119.8° | 121.0° |
| C | C1 | C2 | 119.2° | 118.7° |
| C | C1 | C5 | 122.4° | 121.2° |
| C8 | C2 | C1 | 119.7° | 119.4° |
| C2 | C8 | C7 | 119.5° | 119.9° |
| C2 | C8 | H4 | 120.2° | 120.0° |
| C2 | C1 | C5 | 118.4° | 120.1° |
| C8 | C7 | C6 | 121.1° | 120.7° |
| C8 | C7 | H3 | 119.5° | 119.7° |
| C7 | C8 | H4 | 120.3° | 120.1° |
| C1 | C5 | C6 | 119.6° | 119.6° |
| C1 | C5 | H1 | 120.2° | 120.2° |
| C7 | C6 | C5 | 121.6° | 120.4° |
| C7 | C6 | H2 | 119.2° | 119.8° |
| C6 | C7 | H3 | 119.5° | 119.7° |
| C6 | C5 | H1 | 120.2° | 120.2° |
| C5 | C6 | H2 | 119.2° | 119.8° |
| H5 | C9 | H6 | 109.4° | 109.4° |
| H5 | C9 | H7 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C13 | H12 | 120.3° | 120.0° |
| C17 | C16 | C13 | H13 | 120.3° | 119.9° |
| C16 | C17 | C22 | C18 | 179.5° | 179.7° |
| C16 | C17 | C22 | C21 | 179.7° | 180.0° |
| C17 | C16 | C13 | C14 | 145.0° | 90.1° |
| C16 | C17 | C18 | C19 | 179.9° | 180.0° |
| C17 | C16 | C13 | C12 | 35.4° | 90.0° |
| C17 | C16 | H12 | H13 | 119.0° | 120.0° |
| C16 | C17 | C22 | H16 | 0.3° | 0.1° |
| C16 | C17 | C18 | H17 | 0.1° | 0.0° |
| C13 | C16 | C17 | C22 | 68.7° | 89.7° |
| C13 | C16 | C17 | C18 | 110.9° | 90.0° |
| C16 | C13 | C14 | C12 | 179.7° | 179.9° |
| C16 | C13 | C14 | C15 | 179.9° | 179.8° |
| C16 | C13 | C12 | C11 | 179.7° | 179.9° |
| C16 | C13 | C12 | H9 | 0.3° | 0.0° |
| C16 | C13 | C14 | H10 | 0.1° | 0.0° |
| C13 | C16 | H12 | H13 | 119.1° | 120.0° |
| C17 | C22 | C21 | H16 | 180.0° | 179.9° |
| C17 | C22 | C21 | C20 | 0.4° | 0.1° |
| C22 | C17 | C18 | C19 | 0.3° | 0.3° |
| C22 | C17 | C16 | H12 | 171.0° | 150.3° |
| C22 | C17 | C16 | H13 | 51.6° | 30.3° |
| C17 | C22 | C21 | H15 | 179.6° | 179.8° |
| C22 | C17 | C18 | H17 | 179.7° | 179.6° |
| C21 | C22 | C17 | C18 | 0.1° | 0.3° |
| C22 | C21 | C20 | H15 | 180.0° | 179.8° |
| C22 | C21 | C20 | C19 | 0.8° | 0.2° |
| C22 | C21 | C20 | O2 | 179.3° | 179.8° |
| C17 | C18 | C19 | H17 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.8° | 0.0° |
| C18 | C17 | C16 | H12 | 9.5° | 30.0° |
| C18 | C17 | C16 | H13 | 128.8° | 150.0° |
| C17 | C18 | C19 | H14 | 179.2° | 180.0° |
| C18 | C17 | C22 | H16 | 179.9° | 179.8° |
| C21 | C20 | C19 | C18 | 1.1° | 0.2° |
| C21 | C20 | C19 | O2 | 179.8° | 180.0° |
| C21 | C20 | O2 | C23 | 32.2° | 180.0° |
| C21 | C20 | C19 | H14 | 179.0° | 179.7° |
| C20 | C21 | C22 | H16 | 179.6° | 180.0° |
| C13 | C14 | C15 | H10 | 180.0° | 179.8° |
| C13 | C14 | C15 | C10 | 0.0° | 0.5° |
| C14 | C13 | C12 | C11 | 0.7° | 0.0° |
| C14 | C13 | C12 | H9 | 179.3° | 179.9° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C14 | C13 | C16 | H12 | 94.7° | 29.9° |
| C14 | C13 | C16 | H13 | 24.6° | 150.0° |
| C15 | C14 | C13 | C12 | 0.4° | 0.3° |
| C14 | C15 | C10 | H11 | 180.0° | 179.5° |
| C14 | C15 | C10 | C11 | 0.1° | 0.5° |
| C14 | C15 | C10 | C3 | 179.0° | 179.7° |
| C18 | C19 | C20 | H14 | 180.0° | 180.0° |
| C18 | C19 | C20 | O2 | 179.1° | 179.8° |
| C19 | C20 | O2 | C23 | 148.0° | 0.0° |
| C19 | C20 | C21 | H15 | 179.2° | 179.9° |
| C20 | C19 | C18 | H17 | 179.2° | 179.9° |
| C20 | O2 | C23 | F1 | 66.8° | 60.0° |
| C20 | O2 | C23 | F | 174.2° | 60.0° |
| C20 | O2 | C23 | F2 | 53.7° | 180.0° |
| O2 | C20 | C19 | H14 | 0.8° | 0.2° |
| O2 | C20 | C21 | H15 | 0.6° | 0.0° |
| F1 | C23 | O2 | F | 119.1° | 120.0° |
| F1 | C23 | O2 | F2 | 120.5° | 120.0° |
| F1 | C23 | F | F2 | 118.8° | 120.0° |
| C13 | C12 | C11 | H9 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.5° | 0.1° |
| C13 | C12 | C11 | H8 | 179.4° | 180.0° |
| C12 | C13 | C14 | H10 | 179.6° | 180.0° |
| C12 | C13 | C16 | H12 | 84.9° | 150.0° |
| C12 | C13 | C16 | H13 | 155.7° | 29.9° |
| O2 | C23 | F | F2 | 124.2° | 120.0° |
| C15 | C10 | C11 | C12 | 0.1° | 0.2° |
| C15 | C10 | C11 | C3 | 178.8° | 179.8° |
| C15 | C10 | C3 | C4 | 93.5° | 129.3° |
| C15 | C10 | C3 | N | 86.0° | 50.9° |
| C15 | C10 | C11 | H8 | 179.9° | 179.8° |
| C10 | C15 | C14 | H10 | 180.0° | 179.7° |
| C12 | C11 | C10 | H8 | 180.0° | 179.9° |
| C12 | C11 | C10 | C3 | 178.7° | 180.0° |
| C11 | C10 | C3 | C4 | 87.6° | 50.5° |
| C11 | C10 | C3 | N | 92.9° | 129.3° |
| C10 | C11 | C12 | H9 | 179.5° | 180.0° |
| C11 | C10 | C15 | H11 | 179.9° | 180.0° |
| C10 | C3 | C4 | C9 | 0.5° | 0.2° |
| C10 | C3 | C4 | N | 179.5° | 179.8° |
| C10 | C3 | N | O1 | 0.4° | 0.2° |
| C10 | C3 | C4 | C | 179.6° | 180.0° |
| C10 | C3 | N | C2 | 179.7° | 180.0° |
| C3 | C10 | C11 | H8 | 1.3° | 0.0° |
| C3 | C10 | C15 | H11 | 1.0° | 0.2° |
| C9 | C4 | C3 | C | 179.9° | 179.8° |
| C9 | C4 | C3 | N | 180.0° | 180.0° |
| C9 | C4 | C | O | 0.1° | 0.3° |
| C9 | C4 | C | C1 | 179.9° | 179.7° |
| C4 | C9 | H5 | H6 | 120.0° | 120.0° |
| C4 | C9 | H5 | H7 | 120.0° | 120.0° |
| C4 | C9 | H6 | H7 | 120.0° | 120.1° |
| C4 | C3 | N | O1 | 179.9° | 180.0° |
| C4 | C3 | N | C2 | 0.3° | 0.3° |
| C3 | C4 | C | O | 179.8° | 179.9° |
| C3 | C4 | C | C1 | 0.2° | 0.0° |
| C3 | C4 | C9 | H5 | 180.0° | 84.9° |
| C3 | C4 | C9 | H6 | 60.0° | 155.2° |
| C3 | C4 | C9 | H7 | 60.0° | 35.1° |
| C3 | N | O1 | C2 | 179.9° | 179.7° |
| N | C3 | C4 | C | 0.2° | 0.2° |
| C3 | N | C2 | C8 | 179.9° | 180.0° |
| C3 | N | C2 | C1 | 0.4° | 0.0° |
| C3 | N | O1 | H18 | 180.0° | 180.0° |
| O1 | N | C2 | C8 | 0.1° | 0.3° |
| O1 | N | C2 | C1 | 179.7° | 179.7° |
| C4 | C | O | C1 | 180.0° | 180.0° |
| C4 | C | C1 | C2 | 0.4° | 0.3° |
| C4 | C | C1 | C5 | 179.8° | 180.0° |
| C | C4 | C9 | H5 | 0.1° | 95.4° |
| C | C4 | C9 | H6 | 120.1° | 24.6° |
| C | C4 | C9 | H7 | 119.9° | 144.6° |
| N | C2 | C1 | C | 0.4° | 0.3° |
| N | C2 | C8 | C1 | 179.7° | 180.0° |
| N | C2 | C8 | C7 | 180.0° | 180.0° |
| N | C2 | C1 | C5 | 179.9° | 180.0° |
| N | C2 | C8 | H4 | 0.0° | 0.1° |
| C2 | N | O1 | H18 | 0.2° | 0.3° |
| O | C | C1 | C2 | 179.6° | 179.7° |
| O | C | C1 | C5 | 0.2° | 0.0° |
| C | C1 | C2 | C8 | 179.9° | 179.7° |
| C | C1 | C2 | C5 | 179.4° | 179.7° |
| C | C1 | C5 | C6 | 179.7° | 179.7° |
| C | C1 | C5 | H1 | 0.3° | 0.3° |
| C2 | C8 | C7 | H4 | 180.0° | 180.0° |
| C8 | C2 | C1 | C5 | 0.5° | 0.0° |
| C2 | C8 | C7 | C6 | 0.0° | 0.1° |
| C2 | C8 | C7 | H3 | 180.0° | 180.0° |
| C1 | C2 | C8 | C7 | 0.3° | 0.0° |
| C2 | C1 | C5 | C6 | 0.3° | 0.0° |
| C2 | C1 | C5 | H1 | 179.7° | 180.0° |
| C1 | C2 | C8 | H4 | 179.7° | 180.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.1° | 0.1° |
| C8 | C7 | C6 | H2 | 179.8° | 180.0° |
| C1 | C5 | C6 | C7 | 0.0° | 0.1° |
| C1 | C5 | C6 | H1 | 180.0° | 180.0° |
| C1 | C5 | C6 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | H1 | 180.0° | 179.9° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | H3 | 179.9° | 180.0° |
| H1 | C5 | C6 | H2 | 0.0° | 0.0° |
| H2 | C6 | C7 | H3 | 0.2° | 0.1° |
| H3 | C7 | C8 | H4 | 0.0° | 0.0° |
| H5 | C9 | H6 | H7 | 120.0° | 120.0° |
| H8 | C11 | C12 | H9 | 0.5° | 0.1° |
| H10 | C14 | C15 | H11 | 0.1° | 0.2° |
| H14 | C19 | C18 | H17 | 0.8° | 0.1° |
| H15 | C21 | C22 | H16 | 0.3° | 0.1° |
