JHB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | C13 | sing | 1.51Å | 1.52Å | |
| C17 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | O1 | sing | 1.36Å | 1.39Å | |
| C22 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| O1 | C23 | sing | 1.43Å | 1.46Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| F | C23 | sing | 1.40Å | 1.34Å | |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C23 | F2 | sing | 1.40Å | 1.34Å | |
| C23 | F1 | sing | 1.40Å | 1.33Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C10 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C7 | sing | 1.48Å | 1.49Å | |
| C8 | C7 | doub | 1.36Å | 1.51Å | |
| C8 | C6 | sing | 1.41Å | 1.48Å | |
| C7 | N | sing | 1.36Å | 1.35Å | |
| N | C4 | sing | 1.38Å | 1.36Å | |
| C6 | O | doub | 1.22Å | 1.24Å | |
| C6 | C5 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | doub | 1.41Å | 1.52Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C | C1 | doub | 1.37Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | CL | sing | 1.74Å | 1.79Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H17 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C17 | 120.3° | 120.1° |
| C19 | C18 | C22 | 119.9° | 119.9° |
| C19 | C18 | H1 | 120.0° | 120.0° |
| C18 | C19 | H2 | 119.8° | 119.9° |
| C19 | C17 | C16 | 117.9° | 119.9° |
| C19 | C17 | C20 | 120.3° | 120.1° |
| C17 | C19 | H2 | 119.8° | 120.0° |
| C18 | C22 | O1 | 118.8° | 120.0° |
| C18 | C22 | C21 | 119.7° | 119.9° |
| C22 | C18 | H1 | 120.1° | 120.0° |
| C17 | C16 | C13 | 101.0° | 109.5° |
| C16 | C17 | C20 | 121.6° | 120.0° |
| C17 | C16 | H5 | 111.5° | 109.4° |
| C17 | C16 | H6 | 111.6° | 109.5° |
| C16 | C13 | C12 | 123.0° | 119.9° |
| C16 | C13 | C14 | 117.7° | 119.8° |
| C13 | C16 | H5 | 111.5° | 109.5° |
| C13 | C16 | H6 | 111.5° | 109.5° |
| C17 | C20 | C21 | 119.4° | 120.0° |
| C17 | C20 | H4 | 120.3° | 120.0° |
| O1 | C22 | C21 | 121.5° | 120.1° |
| C22 | O1 | C23 | 121.1° | 117.0° |
| C22 | C21 | C20 | 120.3° | 120.0° |
| C22 | C21 | H3 | 119.9° | 120.0° |
| O1 | C23 | F | 112.6° | 109.5° |
| O1 | C23 | F2 | 109.9° | 109.5° |
| O1 | C23 | F1 | 109.1° | 109.5° |
| C13 | C12 | C11 | 119.2° | 120.2° |
| C12 | C13 | C14 | 119.2° | 120.3° |
| C13 | C12 | H7 | 120.4° | 120.0° |
| C12 | C11 | C10 | 120.9° | 119.8° |
| C11 | C12 | H7 | 120.4° | 119.9° |
| C12 | C11 | H8 | 119.6° | 120.1° |
| F | C23 | F2 | 109.2° | 109.4° |
| F | C23 | F1 | 108.2° | 109.5° |
| C20 | C21 | H3 | 119.8° | 120.0° |
| C21 | C20 | H4 | 120.3° | 120.0° |
| C13 | C14 | C15 | 121.0° | 120.1° |
| C13 | C14 | H9 | 119.5° | 119.9° |
| C11 | C10 | C15 | 119.4° | 119.7° |
| C11 | C10 | C7 | 122.0° | 120.1° |
| C10 | C11 | H8 | 119.6° | 120.1° |
| F2 | C23 | F1 | 107.6° | 109.5° |
| C14 | C15 | C10 | 120.3° | 119.8° |
| C15 | C14 | H9 | 119.5° | 120.0° |
| C14 | C15 | H10 | 119.8° | 120.1° |
| C9 | C8 | C7 | 124.1° | 120.0° |
| C9 | C8 | C6 | 117.3° | 120.0° |
| C8 | C9 | H12 | 109.5° | 109.5° |
| C8 | C9 | H13 | 109.4° | 109.4° |
| C8 | C9 | H14 | 109.5° | 109.5° |
| C15 | C10 | C7 | 118.5° | 120.1° |
| C10 | C15 | H10 | 119.9° | 120.1° |
| C10 | C7 | C8 | 117.7° | 118.9° |
| C10 | C7 | N | 120.3° | 118.9° |
| C7 | C8 | C6 | 118.7° | 120.0° |
| C8 | C7 | N | 122.0° | 122.2° |
| C8 | C6 | O | 121.6° | 121.0° |
| C8 | C6 | C5 | 117.5° | 118.0° |
| C7 | N | C4 | 121.9° | 121.5° |
| C7 | N | H11 | 119.1° | 119.3° |
| N | C4 | C5 | 122.4° | 119.7° |
| N | C4 | C3 | 121.0° | 121.0° |
| C4 | N | H11 | 119.1° | 119.2° |
| O | C6 | C5 | 120.9° | 121.0° |
| C6 | C5 | C4 | 117.6° | 118.6° |
| C6 | C5 | C | 121.4° | 121.3° |
| C5 | C4 | C3 | 116.6° | 119.3° |
| C4 | C5 | C | 121.0° | 120.1° |
| C4 | C3 | C2 | 120.1° | 119.7° |
| C4 | C3 | H16 | 120.0° | 120.1° |
| C5 | C | C1 | 119.7° | 119.7° |
| C5 | C | H15 | 120.2° | 120.1° |
| C3 | C2 | C1 | 122.7° | 120.6° |
| C3 | C2 | CL | 119.3° | 119.7° |
| C2 | C3 | H16 | 120.0° | 120.2° |
| C | C1 | C2 | 119.9° | 120.6° |
| C1 | C | H15 | 120.1° | 120.2° |
| C | C1 | H17 | 120.0° | 119.7° |
| C1 | C2 | CL | 118.0° | 119.7° |
| C2 | C1 | H17 | 120.1° | 119.8° |
| H5 | C16 | H6 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.4° |
| H12 | C9 | H14 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C17 | H2 | 180.0° | 180.0° |
| C19 | C18 | C22 | H1 | 180.0° | 180.0° |
| C18 | C19 | C17 | C16 | 177.6° | 180.0° |
| C18 | C19 | C17 | C20 | 1.5° | 0.3° |
| C19 | C18 | C22 | O1 | 179.7° | 180.0° |
| C19 | C18 | C22 | C21 | 0.6° | 0.3° |
| C17 | C19 | C18 | C22 | 0.3° | 0.0° |
| C19 | C17 | C16 | C20 | 176.1° | 179.7° |
| C19 | C17 | C16 | C13 | 50.1° | 90.0° |
| C19 | C17 | C20 | C21 | 1.8° | 0.3° |
| C17 | C19 | C18 | H1 | 179.7° | 179.9° |
| C19 | C17 | C20 | H4 | 178.2° | 179.7° |
| C19 | C17 | C16 | H5 | 168.7° | 150.0° |
| C19 | C17 | C16 | H6 | 68.5° | 30.0° |
| C18 | C22 | O1 | C21 | 179.1° | 179.7° |
| C18 | C22 | O1 | C23 | 63.9° | 0.3° |
| C18 | C22 | C21 | C20 | 0.3° | 0.3° |
| C22 | C18 | C19 | H2 | 179.7° | 180.0° |
| C18 | C22 | C21 | H3 | 179.7° | 179.6° |
| C17 | C16 | C13 | H5 | 118.6° | 119.9° |
| C17 | C16 | C13 | H6 | 118.6° | 120.0° |
| C17 | C16 | C13 | C12 | 136.5° | 89.7° |
| C16 | C17 | C20 | C21 | 177.7° | 180.0° |
| C17 | C16 | C13 | C14 | 41.1° | 90.0° |
| C16 | C17 | C19 | H2 | 2.4° | 0.0° |
| C16 | C17 | C20 | H4 | 2.3° | 0.0° |
| C17 | C16 | H5 | H6 | 124.0° | 120.0° |
| C13 | C16 | C17 | C20 | 126.0° | 89.7° |
| C16 | C13 | C12 | C14 | 177.6° | 179.7° |
| C16 | C13 | C12 | C11 | 179.0° | 180.0° |
| C16 | C13 | C14 | C15 | 179.0° | 180.0° |
| C13 | C16 | H5 | H6 | 123.9° | 120.0° |
| C16 | C13 | C12 | H7 | 1.0° | 0.1° |
| C16 | C13 | C14 | H9 | 1.0° | 0.0° |
| C17 | C20 | C21 | C22 | 0.9° | 0.0° |
| C17 | C20 | C21 | H4 | 180.0° | 180.0° |
| C20 | C17 | C19 | H2 | 178.5° | 179.7° |
| C17 | C20 | C21 | H3 | 179.2° | 179.9° |
| C20 | C17 | C16 | H5 | 7.4° | 30.2° |
| C20 | C17 | C16 | H6 | 115.4° | 150.2° |
| C22 | O1 | C23 | F | 80.0° | 60.0° |
| O1 | C22 | C21 | C20 | 179.4° | 180.0° |
| C22 | O1 | C23 | F2 | 157.9° | 59.9° |
| C22 | O1 | C23 | F1 | 40.2° | 180.0° |
| O1 | C22 | C18 | H1 | 0.3° | 0.0° |
| O1 | C22 | C21 | H3 | 0.5° | 0.1° |
| C21 | C22 | O1 | C23 | 115.2° | 180.0° |
| C22 | C21 | C20 | H3 | 180.0° | 179.9° |
| C21 | C22 | C18 | H1 | 179.4° | 179.8° |
| C22 | C21 | C20 | H4 | 179.1° | 180.0° |
| O1 | C23 | F | F2 | 122.4° | 119.9° |
| O1 | C23 | F | F1 | 120.7° | 120.0° |
| O1 | C23 | F2 | F1 | 118.7° | 120.0° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C13 | C14 | C15 | 1.3° | 0.3° |
| C12 | C13 | C16 | H5 | 104.9° | 150.4° |
| C12 | C13 | C16 | H6 | 17.9° | 30.3° |
| C13 | C12 | C11 | H8 | 179.8° | 179.9° |
| C12 | C13 | C14 | H9 | 178.7° | 179.7° |
| C11 | C12 | C13 | C14 | 1.4° | 0.3° |
| C12 | C11 | C10 | H8 | 180.0° | 179.9° |
| C12 | C11 | C10 | C15 | 1.2° | 0.3° |
| C12 | C11 | C10 | C7 | 178.4° | 180.0° |
| F | C23 | F2 | F1 | 117.3° | 120.0° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.1° | 0.0° |
| C14 | C13 | C16 | H5 | 77.5° | 30.0° |
| C14 | C13 | C16 | H6 | 159.7° | 150.0° |
| C14 | C13 | C12 | H7 | 178.5° | 179.7° |
| C13 | C14 | C15 | H10 | 179.9° | 180.0° |
| C11 | C10 | C15 | C14 | 1.4° | 0.3° |
| C11 | C10 | C15 | C7 | 177.3° | 179.7° |
| C11 | C10 | C7 | C8 | 112.3° | 49.3° |
| C11 | C10 | C7 | N | 67.1° | 130.2° |
| C10 | C11 | C12 | H7 | 179.8° | 180.0° |
| C11 | C10 | C15 | H10 | 178.6° | 179.7° |
| C14 | C15 | C10 | H10 | 180.0° | 180.0° |
| C14 | C15 | C10 | C7 | 178.6° | 180.0° |
| C9 | C8 | C7 | C10 | 0.0° | 0.5° |
| C9 | C8 | C7 | C6 | 179.1° | 179.7° |
| C9 | C8 | C7 | N | 179.3° | 180.0° |
| C9 | C8 | C6 | O | 1.0° | 0.3° |
| C9 | C8 | C6 | C5 | 179.0° | 179.7° |
| C8 | C9 | H12 | H13 | 120.0° | 119.9° |
| C8 | C9 | H12 | H14 | 120.0° | 120.1° |
| C8 | C9 | H13 | H14 | 120.0° | 120.0° |
| C15 | C10 | C7 | C8 | 64.9° | 131.0° |
| C15 | C10 | C7 | N | 115.7° | 49.5° |
| C15 | C10 | C11 | H8 | 178.8° | 179.8° |
| C10 | C15 | C14 | H9 | 179.9° | 180.0° |
| C10 | C7 | C8 | N | 179.3° | 179.5° |
| C10 | C7 | C8 | C6 | 179.0° | 179.7° |
| C10 | C7 | N | C4 | 178.9° | 180.0° |
| C7 | C10 | C11 | H8 | 1.6° | 0.1° |
| C7 | C10 | C15 | H10 | 1.4° | 0.0° |
| C10 | C7 | N | H11 | 1.1° | 0.6° |
| C8 | C7 | N | C4 | 0.4° | 0.5° |
| C7 | C8 | C6 | O | 179.9° | 180.0° |
| C7 | C8 | C6 | C5 | 0.1° | 0.0° |
| C7 | C8 | C9 | H12 | 180.0° | 84.8° |
| C7 | C8 | C9 | H13 | 60.0° | 155.3° |
| C7 | C8 | C9 | H14 | 60.0° | 35.3° |
| C8 | C7 | N | H11 | 179.6° | 180.0° |
| C6 | C8 | C7 | N | 0.3° | 0.2° |
| C8 | C6 | O | C5 | 180.0° | 180.0° |
| C8 | C6 | C5 | C4 | 0.3° | 0.0° |
| C8 | C6 | C5 | C | 179.7° | 180.0° |
| C6 | C8 | C9 | H12 | 0.9° | 95.5° |
| C6 | C8 | C9 | H13 | 119.1° | 24.5° |
| C6 | C8 | C9 | H14 | 120.9° | 144.5° |
| C7 | N | C4 | H11 | 180.0° | 179.5° |
| C7 | N | C4 | C5 | 0.1° | 0.5° |
| C7 | N | C4 | C3 | 179.6° | 179.8° |
| N | C4 | C5 | C6 | 0.3° | 0.3° |
| N | C4 | C5 | C3 | 179.7° | 179.8° |
| N | C4 | C5 | C | 179.8° | 179.7° |
| N | C4 | C3 | C2 | 179.2° | 179.8° |
| N | C4 | C3 | H16 | 0.8° | 0.2° |
| O | C6 | C5 | C4 | 179.7° | 180.0° |
| O | C6 | C5 | C | 0.3° | 0.0° |
| C6 | C5 | C4 | C | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 180.0° | 180.0° |
| C6 | C5 | C | C1 | 179.4° | 180.0° |
| C6 | C5 | C | H15 | 0.5° | 0.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | C | C1 | 0.6° | 0.0° |
| C4 | C5 | C | H15 | 179.4° | 180.0° |
| C5 | C4 | C3 | H16 | 179.5° | 180.0° |
| C5 | C4 | N | H11 | 179.9° | 180.0° |
| C3 | C4 | C5 | C | 0.1° | 0.0° |
| C4 | C3 | C2 | H16 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.1° |
| C4 | C3 | C2 | CL | 179.8° | 180.0° |
| C3 | C4 | N | H11 | 0.4° | 0.3° |
| C5 | C | C1 | H15 | 180.0° | 180.0° |
| C5 | C | C1 | C2 | 0.5° | 0.1° |
| C5 | C | C1 | H17 | 179.5° | 180.0° |
| C3 | C2 | C1 | C | 0.1° | 0.1° |
| C3 | C2 | C1 | CL | 179.2° | 179.9° |
| C3 | C2 | C1 | H17 | 179.9° | 180.0° |
| C | C1 | C2 | H17 | 180.0° | 179.9° |
| C | C1 | C2 | CL | 179.3° | 180.0° |
| C2 | C1 | C | H15 | 179.5° | 179.9° |
| C1 | C2 | C3 | H16 | 179.3° | 179.9° |
| CL | C2 | C3 | H16 | 0.1° | 0.0° |
| CL | C2 | C1 | H17 | 0.7° | 0.0° |
| H1 | C18 | C19 | H2 | 0.3° | 0.0° |
| H3 | C21 | C20 | H4 | 0.8° | 0.1° |
| H7 | C12 | C11 | H8 | 0.2° | 0.1° |
| H9 | C14 | C15 | H10 | 0.1° | 0.0° |
| H12 | C9 | H13 | H14 | 120.0° | 120.0° |
| H15 | C | C1 | H17 | 0.5° | 0.0° |
