JAG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| O1 | C16 | sing | 1.36Å | 1.39Å | |
| O1 | C13 | sing | 1.36Å | 1.40Å | |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | O2 | sing | 1.36Å | 1.37Å | |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| O2 | C22 | sing | 1.43Å | 1.44Å | |
| C13 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| F | C22 | sing | 1.40Å | 1.32Å | |
| C22 | F2 | sing | 1.40Å | 1.32Å | |
| C22 | F1 | sing | 1.40Å | 1.33Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C7 | sing | 1.51Å | 1.50Å | |
| C9 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | sing | 1.52Å | 1.51Å | |
| C7 | C8 | sing | 1.52Å | 1.50Å | |
| C6 | N | doub | 1.29Å | 1.35Å | |
| O | C8 | doub | 1.21Å | 1.26Å | |
| C8 | C5 | sing | 1.42Å | 1.49Å | |
| N | C4 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | doub | 1.35Å | 1.50Å | |
| C5 | C | sing | 1.51Å | 1.52Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C16 | 121.0° | 120.0° |
| C21 | C20 | C19 | 119.4° | 120.0° |
| C21 | C20 | H3 | 120.3° | 120.0° |
| C20 | C21 | H4 | 119.5° | 120.0° |
| C21 | C16 | O1 | 118.8° | 119.9° |
| C21 | C16 | C17 | 119.3° | 120.0° |
| C16 | C21 | H4 | 119.5° | 120.0° |
| C16 | O1 | C13 | 116.0° | 118.0° |
| O1 | C16 | C17 | 121.8° | 120.1° |
| O1 | C13 | C14 | 123.4° | 120.0° |
| O1 | C13 | C12 | 119.0° | 120.1° |
| C20 | C19 | O2 | 119.3° | 120.0° |
| C20 | C19 | C18 | 120.3° | 120.0° |
| C19 | C20 | H3 | 120.3° | 120.0° |
| C16 | C17 | C18 | 119.6° | 120.0° |
| C16 | C17 | H2 | 120.2° | 120.0° |
| C13 | C14 | C15 | 120.5° | 119.9° |
| C14 | C13 | C12 | 117.6° | 119.9° |
| C13 | C14 | H7 | 119.7° | 120.0° |
| C14 | C15 | C10 | 120.3° | 120.1° |
| C15 | C14 | H7 | 119.7° | 120.0° |
| C14 | C15 | H8 | 119.8° | 119.9° |
| O2 | C19 | C18 | 120.4° | 120.0° |
| C19 | O2 | C22 | 118.8° | 117.0° |
| C19 | C18 | C17 | 120.3° | 120.0° |
| C19 | C18 | H1 | 119.8° | 119.9° |
| C17 | C18 | H1 | 119.9° | 120.0° |
| C18 | C17 | H2 | 120.2° | 120.0° |
| O2 | C22 | F | 110.4° | 109.5° |
| O2 | C22 | F2 | 108.6° | 109.4° |
| O2 | C22 | F1 | 111.9° | 109.5° |
| C13 | C12 | C11 | 122.0° | 119.9° |
| C13 | C12 | H5 | 119.0° | 120.0° |
| C15 | C10 | C11 | 119.2° | 120.1° |
| C15 | C10 | C7 | 123.4° | 119.9° |
| C10 | C15 | H8 | 119.9° | 120.0° |
| F | C22 | F2 | 108.7° | 109.5° |
| F | C22 | F1 | 108.3° | 109.5° |
| F2 | C22 | F1 | 108.8° | 109.5° |
| C12 | C11 | C10 | 120.4° | 120.1° |
| C11 | C12 | H5 | 119.0° | 120.1° |
| C12 | C11 | H6 | 119.8° | 120.0° |
| C11 | C10 | C7 | 117.4° | 120.0° |
| C10 | C11 | H6 | 119.8° | 120.0° |
| C10 | C7 | C6 | 121.0° | 108.2° |
| C10 | C7 | C8 | 121.0° | 108.2° |
| C10 | C7 | H9 | 90.4° | 108.1° |
| C9 | C6 | C7 | 122.8° | 120.8° |
| C9 | C6 | N | 116.2° | 120.7° |
| C6 | C9 | H12 | 109.5° | 109.5° |
| C6 | C9 | H13 | 109.4° | 109.5° |
| C6 | C9 | H14 | 109.5° | 109.5° |
| C6 | C7 | C8 | 117.9° | 115.7° |
| C7 | C6 | N | 121.0° | 118.5° |
| C6 | C7 | H9 | 90.4° | 108.2° |
| C7 | C8 | O | 121.5° | 121.3° |
| C7 | C8 | C5 | 117.3° | 117.4° |
| C8 | C7 | H9 | 90.4° | 108.1° |
| C6 | N | C4 | 124.4° | 125.5° |
| O | C8 | C5 | 121.1° | 121.3° |
| C8 | C5 | C4 | 118.3° | 120.4° |
| C8 | C5 | C | 121.9° | 116.3° |
| N | C4 | C5 | 121.0° | 122.6° |
| N | C4 | C3 | 120.0° | 115.5° |
| C4 | C5 | C | 119.8° | 123.3° |
| C5 | C4 | C3 | 119.0° | 121.9° |
| C5 | C | C1 | 111.6° | 110.9° |
| C5 | C | H10 | 108.9° | 109.2° |
| C5 | C | H11 | 109.0° | 109.2° |
| C4 | C3 | C2 | 113.1° | 111.0° |
| C4 | C3 | H15 | 108.5° | 109.2° |
| C4 | C3 | H16 | 108.6° | 109.1° |
| C | C1 | C2 | 118.7° | 108.0° |
| C1 | C | H10 | 108.9° | 109.2° |
| C1 | C | H11 | 108.9° | 109.2° |
| C | C1 | H18 | 107.1° | 109.7° |
| C | C1 | H20 | 107.1° | 109.8° |
| C1 | C2 | C3 | 117.6° | 108.2° |
| C1 | C2 | H17 | 107.4° | 109.8° |
| C2 | C1 | H18 | 107.1° | 109.8° |
| C1 | C2 | H19 | 107.4° | 109.7° |
| C2 | C1 | H20 | 107.1° | 109.8° |
| C2 | C3 | H15 | 108.6° | 109.2° |
| C2 | C3 | H16 | 108.5° | 109.2° |
| C3 | C2 | H17 | 107.4° | 109.7° |
| C3 | C2 | H19 | 107.4° | 109.7° |
| H10 | C | H11 | 109.4° | 109.2° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H12 | C9 | H14 | 109.5° | 109.4° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.1° |
| H17 | C2 | H19 | 109.5° | 109.7° |
| H18 | C1 | H20 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C16 | H4 | 180.0° | 180.0° |
| C20 | C21 | C16 | O1 | 177.4° | 180.0° |
| C21 | C20 | C19 | H3 | 180.0° | 179.9° |
| C20 | C21 | C16 | C17 | 0.3° | 0.3° |
| C21 | C20 | C19 | O2 | 179.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.9° | 0.2° |
| C21 | C16 | O1 | C17 | 177.0° | 179.8° |
| C21 | C16 | O1 | C13 | 60.2° | 67.5° |
| C16 | C21 | C20 | C19 | 0.4° | 0.1° |
| C21 | C16 | C17 | C18 | 0.7° | 0.2° |
| C21 | C16 | C17 | H2 | 179.3° | 179.8° |
| C16 | C21 | C20 | H3 | 179.6° | 180.0° |
| C16 | O1 | C13 | C14 | 149.5° | 174.2° |
| O1 | C16 | C17 | C18 | 177.7° | 180.0° |
| C16 | O1 | C13 | C12 | 29.1° | 6.0° |
| O1 | C16 | C17 | H2 | 2.3° | 0.0° |
| O1 | C16 | C21 | H4 | 2.6° | 0.0° |
| C13 | O1 | C16 | C17 | 116.8° | 112.8° |
| O1 | C13 | C14 | C12 | 178.6° | 179.8° |
| O1 | C13 | C14 | C15 | 179.0° | 180.0° |
| O1 | C13 | C12 | C11 | 178.7° | 180.0° |
| O1 | C13 | C12 | H5 | 1.3° | 0.1° |
| O1 | C13 | C14 | H7 | 1.0° | 0.1° |
| C20 | C19 | O2 | C18 | 178.2° | 179.8° |
| C20 | C19 | C18 | C17 | 0.5° | 0.2° |
| C20 | C19 | O2 | C22 | 88.4° | 0.3° |
| C20 | C19 | C18 | H1 | 179.5° | 179.8° |
| C19 | C20 | C21 | H4 | 179.5° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C16 | C17 | C18 | H2 | 180.0° | 180.0° |
| C16 | C17 | C18 | H1 | 179.7° | 180.0° |
| C17 | C16 | C21 | H4 | 179.7° | 179.7° |
| C13 | C14 | C15 | H7 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.6° | 0.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.2° |
| C14 | C13 | C12 | H5 | 180.0° | 179.8° |
| C13 | C14 | C15 | H8 | 179.4° | 179.9° |
| C15 | C14 | C13 | C12 | 0.4° | 0.2° |
| C14 | C15 | C10 | H8 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 0.5° | 0.2° |
| C14 | C15 | C10 | C7 | 179.7° | 180.0° |
| O2 | C19 | C18 | C17 | 178.7° | 180.0° |
| C19 | O2 | C22 | F | 110.4° | 60.0° |
| C19 | O2 | C22 | F2 | 130.5° | 60.0° |
| C19 | O2 | C22 | F1 | 10.4° | 180.0° |
| O2 | C19 | C18 | H1 | 1.4° | 0.0° |
| O2 | C19 | C20 | H3 | 1.0° | 0.1° |
| C19 | C18 | C17 | H1 | 180.0° | 180.0° |
| C18 | C19 | O2 | C22 | 89.7° | 180.0° |
| C19 | C18 | C17 | H2 | 179.7° | 180.0° |
| C18 | C19 | C20 | H3 | 179.1° | 179.7° |
| O2 | C22 | F | F2 | 119.0° | 120.0° |
| O2 | C22 | F | F1 | 122.9° | 120.1° |
| O2 | C22 | F2 | F1 | 122.0° | 120.0° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C13 | C12 | C11 | H6 | 179.8° | 180.0° |
| C12 | C13 | C14 | H7 | 179.7° | 179.7° |
| C15 | C10 | C11 | C12 | 0.1° | 0.2° |
| C15 | C10 | C11 | C7 | 179.8° | 179.8° |
| C15 | C10 | C7 | C6 | 113.8° | 120.0° |
| C15 | C10 | C7 | C8 | 67.6° | 113.9° |
| C15 | C10 | C11 | H6 | 179.9° | 179.8° |
| C10 | C15 | C14 | H7 | 179.4° | 179.9° |
| C15 | C10 | C7 | H9 | 23.2° | 3.0° |
| F | C22 | F2 | F1 | 117.8° | 120.0° |
| C12 | C11 | C10 | H6 | 180.0° | 180.0° |
| C12 | C11 | C10 | C7 | 179.9° | 180.0° |
| C11 | C10 | C7 | C6 | 66.4° | 60.2° |
| C11 | C10 | C7 | C8 | 112.2° | 65.8° |
| C10 | C11 | C12 | H5 | 179.8° | 180.0° |
| C11 | C10 | C15 | H8 | 179.5° | 179.7° |
| C11 | C10 | C7 | H9 | 157.1° | 177.3° |
| C10 | C7 | C6 | C9 | 1.1° | 58.0° |
| C10 | C7 | C6 | C8 | 178.6° | 121.6° |
| C10 | C7 | C6 | H9 | 90.7° | 117.0° |
| C10 | C7 | C8 | H9 | 90.7° | 116.9° |
| C10 | C7 | C6 | N | 179.1° | 122.0° |
| C10 | C7 | C8 | O | 1.5° | 58.3° |
| C10 | C7 | C8 | C5 | 179.3° | 121.7° |
| C7 | C10 | C11 | H6 | 0.1° | 0.0° |
| C7 | C10 | C15 | H8 | 0.3° | 0.0° |
| C9 | C6 | C7 | N | 179.7° | 179.9° |
| C9 | C6 | C7 | C8 | 179.7° | 179.6° |
| C9 | C6 | N | C4 | 179.7° | 180.0° |
| C9 | C6 | C7 | H9 | 89.6° | 59.0° |
| C6 | C9 | H12 | H13 | 120.0° | 120.0° |
| C6 | C9 | H12 | H14 | 120.0° | 120.0° |
| C6 | C9 | H13 | H14 | 120.0° | 120.0° |
| C6 | C7 | C8 | H9 | 90.7° | 121.5° |
| C6 | C7 | C8 | O | 179.9° | 179.9° |
| C6 | C7 | C8 | C5 | 0.7° | 0.1° |
| C7 | C6 | N | C4 | 0.0° | 0.0° |
| C7 | C6 | C9 | H12 | 179.8° | 90.0° |
| C7 | C6 | C9 | H13 | 59.7° | 150.0° |
| C7 | C6 | C9 | H14 | 60.3° | 30.0° |
| C8 | C7 | C6 | N | 0.5° | 0.4° |
| C7 | C8 | O | C5 | 179.2° | 180.0° |
| C7 | C8 | C5 | C4 | 0.4° | 0.6° |
| C7 | C8 | C5 | C | 179.4° | 178.9° |
| C6 | N | C4 | C5 | 0.4° | 0.8° |
| C6 | N | C4 | C3 | 179.8° | 178.6° |
| N | C6 | C7 | H9 | 90.2° | 121.1° |
| N | C6 | C9 | H12 | 0.0° | 90.0° |
| N | C6 | C9 | H13 | 120.0° | 30.0° |
| N | C6 | C9 | H14 | 120.0° | 150.1° |
| O | C8 | C5 | C4 | 179.6° | 179.4° |
| O | C8 | C5 | C | 0.2° | 1.1° |
| O | C8 | C7 | H9 | 89.3° | 58.6° |
| C8 | C5 | C4 | N | 0.2° | 1.0° |
| C8 | C5 | C4 | C | 179.8° | 179.4° |
| C8 | C5 | C4 | C3 | 180.0° | 178.3° |
| C8 | C5 | C | C1 | 144.3° | 162.2° |
| C5 | C8 | C7 | H9 | 90.0° | 121.4° |
| C8 | C5 | C | H10 | 95.3° | 77.4° |
| C8 | C5 | C | H11 | 24.0° | 41.8° |
| N | C4 | C5 | C3 | 179.8° | 179.3° |
| N | C4 | C5 | C | 180.0° | 178.4° |
| N | C4 | C3 | C2 | 145.7° | 161.2° |
| N | C4 | C3 | H15 | 25.1° | 78.3° |
| N | C4 | C3 | H16 | 93.8° | 40.9° |
| C4 | C5 | C | C1 | 35.5° | 18.4° |
| C5 | C4 | C3 | C2 | 34.5° | 19.4° |
| C4 | C5 | C | H10 | 84.9° | 102.0° |
| C4 | C5 | C | H11 | 155.8° | 138.7° |
| C5 | C4 | C3 | H15 | 155.1° | 101.1° |
| C5 | C4 | C3 | H16 | 86.0° | 139.7° |
| C | C5 | C4 | C3 | 0.2° | 2.2° |
| C5 | C | C1 | H10 | 120.4° | 120.4° |
| C5 | C | C1 | H11 | 120.3° | 120.3° |
| C5 | C | C1 | C2 | 37.2° | 50.6° |
| C5 | C | H10 | H11 | 119.0° | 119.3° |
| C5 | C | C1 | H18 | 158.5° | 170.2° |
| C5 | C | C1 | H20 | 84.1° | 69.1° |
| C4 | C3 | C2 | C1 | 32.0° | 51.8° |
| C4 | C3 | C2 | H15 | 120.5° | 120.5° |
| C4 | C3 | C2 | H16 | 120.5° | 120.3° |
| C4 | C3 | H15 | H16 | 118.3° | 119.2° |
| C4 | C3 | C2 | H17 | 153.1° | 171.5° |
| C4 | C3 | C2 | H19 | 89.2° | 67.9° |
| C | C1 | C2 | H18 | 121.3° | 119.6° |
| C | C1 | C2 | H20 | 121.3° | 119.7° |
| C | C1 | C2 | C3 | 3.9° | 69.1° |
| C1 | C | H10 | H11 | 119.0° | 119.3° |
| C | C1 | C2 | H17 | 117.2° | 171.2° |
| C | C1 | H18 | H20 | 115.8° | 120.7° |
| C | C1 | C2 | H19 | 125.1° | 50.6° |
| C1 | C2 | C3 | H17 | 121.2° | 119.7° |
| C1 | C2 | C3 | H19 | 121.2° | 119.7° |
| C2 | C1 | C | H10 | 83.2° | 69.8° |
| C2 | C1 | C | H11 | 157.5° | 170.9° |
| C1 | C2 | C3 | H15 | 152.5° | 68.6° |
| C1 | C2 | C3 | H16 | 88.6° | 172.1° |
| C1 | C2 | H17 | H19 | 116.3° | 120.7° |
| C2 | C1 | H18 | H20 | 115.8° | 120.7° |
| C2 | C3 | H15 | H16 | 118.3° | 119.2° |
| C3 | C2 | H17 | H19 | 116.3° | 120.6° |
| C3 | C2 | C1 | H18 | 125.2° | 171.3° |
| C3 | C2 | C1 | H20 | 117.4° | 50.6° |
| H1 | C18 | C17 | H2 | 0.3° | 0.0° |
| H3 | C20 | C21 | H4 | 0.5° | 0.1° |
| H5 | C12 | C11 | H6 | 0.2° | 0.0° |
| H7 | C14 | C15 | H8 | 0.6° | 0.0° |
| H10 | C | C1 | H18 | 38.1° | 49.9° |
| H10 | C | C1 | H20 | 155.5° | 170.5° |
| H11 | C | C1 | H18 | 81.2° | 69.4° |
| H11 | C | C1 | H20 | 36.2° | 51.2° |
| H12 | C9 | H13 | H14 | 120.0° | 120.0° |
| H15 | C3 | C2 | H17 | 86.3° | 51.1° |
| H15 | C3 | C2 | H19 | 31.3° | 171.7° |
| H16 | C3 | C2 | H17 | 32.6° | 68.1° |
| H16 | C3 | C2 | H19 | 150.3° | 52.5° |
| H17 | C2 | C1 | H18 | 4.1° | 51.6° |
| H17 | C2 | C1 | H20 | 121.4° | 69.1° |
| H18 | C1 | C2 | H19 | 113.6° | 69.1° |
| H19 | C2 | C1 | H20 | 3.8° | 170.3° |
