JEC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | sing | 1.39Å | 1.36Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | O3 | sing | 1.36Å | 1.40Å | |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | O3 | sing | 1.43Å | 1.39Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C6 | C11 | sing | 1.48Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C11 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| N2 | N1 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.40Å | Aromatic |
| C1 | O2 | doub | 1.21Å | 1.26Å | |
| C1 | O1 | sing | 1.34Å | 1.23Å | |
| N1 | C13 | sing | 1.37Å | 1.33Å | Aromatic |
| N1 | C20 | sing | 1.40Å | 1.29Å | |
| C13 | C14 | sing | 1.48Å | 1.46Å | |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.36Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | BR | sing | 1.89Å | 1.89Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| C10 | H20 | sing | 1.08Å | 1.08Å | |
| O1 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 120.0° | 120.3° |
| C9 | C10 | C5 | 119.7° | 120.1° |
| C10 | C9 | H19 | 120.0° | 119.8° |
| C9 | C10 | H20 | 120.2° | 120.0° |
| C9 | C8 | C7 | 121.2° | 120.2° |
| C9 | C8 | H18 | 119.4° | 119.9° |
| C8 | C9 | H19 | 120.0° | 119.8° |
| C10 | C5 | O3 | 119.0° | 120.1° |
| C10 | C5 | C6 | 119.7° | 119.8° |
| C5 | C10 | H20 | 120.1° | 120.0° |
| C8 | C7 | C6 | 117.8° | 119.9° |
| C8 | C7 | H17 | 121.1° | 120.0° |
| C7 | C8 | H18 | 119.4° | 119.9° |
| O3 | C5 | C6 | 121.3° | 120.1° |
| C5 | O3 | C4 | 122.8° | 117.0° |
| C5 | C6 | C7 | 121.3° | 119.7° |
| C5 | C6 | C11 | 124.7° | 120.2° |
| C7 | C6 | C11 | 113.4° | 120.1° |
| C6 | C7 | H17 | 121.1° | 120.1° |
| O3 | C4 | C3 | 100.7° | 109.5° |
| O3 | C4 | H5 | 111.6° | 109.4° |
| O3 | C4 | H6 | 111.6° | 109.5° |
| C4 | C3 | C2 | 112.6° | 109.4° |
| C4 | C3 | H3 | 108.7° | 109.5° |
| C4 | C3 | H4 | 108.7° | 109.4° |
| C3 | C4 | H5 | 111.6° | 109.5° |
| C3 | C4 | H6 | 111.6° | 109.5° |
| C6 | C11 | N2 | 122.3° | 125.8° |
| C6 | C11 | C12 | 127.7° | 125.9° |
| C3 | C2 | C1 | 110.4° | 109.4° |
| C3 | C2 | H1 | 109.3° | 109.5° |
| C3 | C2 | H2 | 109.2° | 109.5° |
| C2 | C3 | H3 | 108.7° | 109.5° |
| C2 | C3 | H4 | 108.7° | 109.5° |
| N2 | C11 | C12 | 109.6° | 108.3° |
| C11 | N2 | N1 | 105.4° | 108.4° |
| C11 | C12 | C13 | 106.8° | 107.8° |
| C11 | C12 | H16 | 126.6° | 126.1° |
| C2 | C1 | O2 | 120.0° | 120.0° |
| C2 | C1 | O1 | 116.3° | 120.0° |
| C1 | C2 | H1 | 109.2° | 109.4° |
| C1 | C2 | H2 | 109.3° | 109.5° |
| N2 | N1 | C13 | 111.9° | 107.9° |
| N2 | N1 | C20 | 118.8° | 126.1° |
| C12 | C13 | N1 | 106.1° | 107.6° |
| C12 | C13 | C14 | 123.4° | 126.2° |
| C13 | C12 | H16 | 126.6° | 126.1° |
| O2 | C1 | O1 | 123.6° | 120.0° |
| C1 | O1 | H21 | 109.5° | 117.0° |
| C13 | N1 | C20 | 128.5° | 126.1° |
| N1 | C13 | C14 | 130.5° | 126.2° |
| N1 | C20 | C21 | 113.5° | 120.1° |
| N1 | C20 | C25 | 129.9° | 120.0° |
| C13 | C14 | C15 | 113.4° | 120.1° |
| C13 | C14 | C19 | 124.4° | 120.1° |
| C20 | C21 | C22 | 121.6° | 120.0° |
| C21 | C20 | C25 | 116.6° | 119.9° |
| C20 | C21 | H8 | 119.2° | 120.0° |
| C21 | C22 | C23 | 120.3° | 120.0° |
| C21 | C22 | H7 | 119.9° | 120.0° |
| C22 | C21 | H8 | 119.2° | 120.0° |
| C20 | C25 | C24 | 122.0° | 119.9° |
| C20 | C25 | H10 | 119.0° | 120.1° |
| C22 | C23 | C24 | 119.9° | 120.1° |
| C22 | C23 | BR | 117.2° | 119.9° |
| C23 | C22 | H7 | 119.9° | 120.0° |
| C14 | C15 | C16 | 121.9° | 119.8° |
| C15 | C14 | C19 | 122.1° | 119.7° |
| C14 | C15 | H15 | 119.0° | 120.1° |
| C15 | C16 | C17 | 116.8° | 120.2° |
| C15 | C16 | H14 | 121.6° | 119.9° |
| C16 | C15 | H15 | 119.0° | 120.1° |
| C14 | C19 | C18 | 116.3° | 119.8° |
| C14 | C19 | H11 | 121.8° | 120.1° |
| C25 | C24 | C23 | 119.7° | 120.1° |
| C25 | C24 | H9 | 120.2° | 120.0° |
| C24 | C25 | H10 | 119.0° | 120.0° |
| C16 | C17 | C18 | 120.8° | 120.3° |
| C16 | C17 | H13 | 119.6° | 119.8° |
| C17 | C16 | H14 | 121.6° | 120.0° |
| C24 | C23 | BR | 123.0° | 119.9° |
| C23 | C24 | H9 | 120.1° | 120.0° |
| C19 | C18 | C17 | 122.0° | 120.2° |
| C18 | C19 | H11 | 121.9° | 120.1° |
| C19 | C18 | H12 | 119.0° | 119.9° |
| C17 | C18 | H12 | 119.0° | 119.9° |
| C18 | C17 | H13 | 119.6° | 119.9° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.4° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H19 | 180.0° | 179.7° |
| C9 | C10 | C5 | H20 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 2.3° | 0.0° |
| C9 | C10 | C5 | O3 | 177.8° | 180.0° |
| C9 | C10 | C5 | C6 | 0.4° | 0.5° |
| C10 | C9 | C8 | H18 | 177.7° | 180.0° |
| C8 | C9 | C10 | C5 | 3.5° | 0.2° |
| C9 | C8 | C7 | H18 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 2.0° | 0.0° |
| C9 | C8 | C7 | H17 | 178.1° | 180.0° |
| C8 | C9 | C10 | H20 | 176.5° | 180.0° |
| C10 | C5 | O3 | C6 | 178.2° | 179.5° |
| C10 | C5 | C6 | C7 | 4.0° | 0.5° |
| C10 | C5 | O3 | C4 | 18.9° | 0.1° |
| C10 | C5 | C6 | C11 | 174.8° | 179.8° |
| C5 | C10 | C9 | H19 | 176.6° | 179.9° |
| C8 | C7 | C6 | C5 | 5.1° | 0.2° |
| C8 | C7 | C6 | H17 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 176.9° | 180.0° |
| C7 | C8 | C9 | H19 | 177.7° | 179.7° |
| O3 | C5 | C6 | C7 | 177.8° | 180.0° |
| C5 | O3 | C4 | C3 | 174.2° | 180.0° |
| O3 | C5 | C6 | C11 | 7.0° | 0.2° |
| C5 | O3 | C4 | H5 | 67.2° | 60.0° |
| C5 | O3 | C4 | H6 | 55.7° | 59.9° |
| O3 | C5 | C10 | H20 | 2.2° | 0.2° |
| C5 | C6 | C7 | C11 | 171.8° | 179.7° |
| C6 | C5 | O3 | C4 | 159.3° | 179.5° |
| C5 | C6 | C11 | N2 | 176.7° | 0.2° |
| C5 | C6 | C11 | C12 | 12.2° | 179.5° |
| C5 | C6 | C7 | H17 | 174.9° | 179.8° |
| C6 | C5 | C10 | H20 | 179.6° | 179.8° |
| C7 | C6 | C11 | N2 | 11.8° | 179.9° |
| C7 | C6 | C11 | C12 | 159.3° | 0.2° |
| C6 | C7 | C8 | H18 | 178.0° | 180.0° |
| O3 | C4 | C3 | H5 | 118.6° | 120.0° |
| O3 | C4 | C3 | H6 | 118.6° | 120.0° |
| O3 | C4 | C3 | C2 | 73.1° | 180.0° |
| O3 | C4 | C3 | H3 | 47.4° | 60.0° |
| O3 | C4 | C3 | H4 | 166.4° | 60.0° |
| O3 | C4 | H5 | H6 | 124.0° | 119.9° |
| C4 | C3 | C2 | H3 | 120.5° | 120.0° |
| C4 | C3 | C2 | H4 | 120.5° | 119.9° |
| C4 | C3 | C2 | C1 | 168.2° | 180.0° |
| C4 | C3 | C2 | H1 | 48.1° | 60.0° |
| C4 | C3 | C2 | H2 | 71.6° | 60.0° |
| C4 | C3 | H3 | H4 | 118.5° | 120.0° |
| C3 | C4 | H5 | H6 | 124.1° | 120.1° |
| C6 | C11 | N2 | C12 | 172.6° | 179.7° |
| C6 | C11 | N2 | N1 | 175.6° | 180.0° |
| C6 | C11 | C12 | C13 | 172.7° | 179.8° |
| C6 | C11 | C12 | H16 | 7.3° | 0.3° |
| C11 | C6 | C7 | H17 | 3.1° | 0.1° |
| C3 | C2 | C1 | H1 | 120.1° | 120.0° |
| C3 | C2 | C1 | H2 | 120.2° | 120.0° |
| C3 | C2 | C1 | O2 | 20.7° | 0.0° |
| C3 | C2 | C1 | O1 | 162.2° | 179.7° |
| C3 | C2 | H1 | H2 | 119.6° | 120.0° |
| C2 | C3 | H3 | H4 | 118.6° | 120.1° |
| C2 | C3 | C4 | H5 | 168.3° | 60.0° |
| C2 | C3 | C4 | H6 | 45.5° | 60.0° |
| N2 | C11 | C12 | C13 | 0.7° | 0.4° |
| C11 | N2 | N1 | C13 | 4.6° | 0.0° |
| C11 | N2 | N1 | C20 | 175.2° | 179.7° |
| N2 | C11 | C12 | H16 | 179.3° | 179.9° |
| C12 | C11 | N2 | N1 | 3.1° | 0.3° |
| C11 | C12 | C13 | H16 | 180.0° | 179.5° |
| C11 | C12 | C13 | N1 | 2.1° | 0.4° |
| C11 | C12 | C13 | C14 | 177.6° | 179.6° |
| C2 | C1 | O2 | O1 | 176.9° | 179.7° |
| C1 | C2 | H1 | H2 | 119.6° | 120.0° |
| C1 | C2 | C3 | H3 | 71.3° | 60.0° |
| C1 | C2 | C3 | H4 | 47.8° | 60.0° |
| C2 | C1 | O1 | H21 | 177.0° | 179.7° |
| N2 | N1 | C13 | C12 | 4.2° | 0.3° |
| N2 | N1 | C13 | C20 | 169.4° | 179.7° |
| N2 | N1 | C13 | C14 | 175.6° | 179.8° |
| N2 | N1 | C20 | C21 | 51.4° | 134.4° |
| N2 | N1 | C20 | C25 | 131.2° | 45.3° |
| C12 | C13 | N1 | C14 | 179.7° | 179.9° |
| C12 | C13 | N1 | C20 | 173.6° | 180.0° |
| C12 | C13 | C14 | C15 | 67.0° | 26.1° |
| C12 | C13 | C14 | C19 | 113.3° | 153.7° |
| O2 | C1 | C2 | H1 | 140.8° | 120.0° |
| O2 | C1 | C2 | H2 | 99.5° | 120.0° |
| O2 | C1 | O1 | H21 | 0.0° | 0.0° |
| O1 | C1 | C2 | H1 | 42.1° | 60.3° |
| O1 | C1 | C2 | H2 | 77.6° | 59.7° |
| C13 | N1 | C20 | C21 | 117.4° | 45.2° |
| C13 | N1 | C20 | C25 | 60.0° | 135.1° |
| N1 | C13 | C14 | C15 | 112.7° | 154.0° |
| N1 | C13 | C14 | C19 | 67.0° | 26.2° |
| N1 | C13 | C12 | H16 | 177.9° | 180.0° |
| C20 | N1 | C13 | C14 | 6.1° | 0.1° |
| N1 | C20 | C21 | C25 | 177.7° | 179.7° |
| N1 | C20 | C21 | C22 | 179.8° | 180.0° |
| N1 | C20 | C25 | C24 | 178.6° | 179.8° |
| N1 | C20 | C21 | H8 | 0.2° | 0.0° |
| N1 | C20 | C25 | H10 | 1.4° | 0.3° |
| C13 | C14 | C15 | C19 | 179.7° | 179.8° |
| C13 | C14 | C15 | C16 | 179.5° | 179.7° |
| C13 | C14 | C19 | C18 | 178.7° | 180.0° |
| C13 | C14 | C19 | H11 | 1.3° | 0.1° |
| C13 | C14 | C15 | H15 | 0.5° | 0.1° |
| C14 | C13 | C12 | H16 | 2.4° | 0.1° |
| C20 | C21 | C22 | H8 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 1.4° | 0.0° |
| C21 | C20 | C25 | C24 | 1.3° | 0.5° |
| C20 | C21 | C22 | H7 | 178.6° | 180.0° |
| C21 | C20 | C25 | H10 | 178.7° | 180.0° |
| C22 | C21 | C20 | C25 | 2.1° | 0.3° |
| C21 | C22 | C23 | H7 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C21 | C22 | C23 | BR | 178.5° | 179.7° |
| C20 | C25 | C24 | H10 | 180.0° | 179.5° |
| C20 | C25 | C24 | C23 | 0.1° | 0.5° |
| C25 | C20 | C21 | H8 | 177.9° | 179.7° |
| C20 | C25 | C24 | H9 | 179.9° | 179.5° |
| C22 | C23 | C24 | C25 | 0.9° | 0.2° |
| C22 | C23 | C24 | BR | 178.2° | 179.8° |
| C23 | C22 | C21 | H8 | 178.6° | 180.0° |
| C22 | C23 | C24 | H9 | 179.1° | 179.8° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 1.0° | 0.5° |
| C15 | C14 | C19 | C18 | 1.0° | 0.2° |
| C15 | C14 | C19 | H11 | 179.1° | 179.7° |
| C14 | C15 | C16 | H14 | 179.0° | 179.7° |
| C16 | C15 | C14 | C19 | 0.2° | 0.5° |
| C15 | C16 | C17 | H14 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 1.3° | 0.2° |
| C15 | C16 | C17 | H13 | 178.7° | 179.7° |
| C14 | C19 | C18 | H11 | 180.0° | 179.9° |
| C14 | C19 | C18 | C17 | 0.6° | 0.1° |
| C14 | C19 | C18 | H12 | 179.4° | 179.9° |
| C19 | C14 | C15 | H15 | 179.8° | 179.8° |
| C25 | C24 | C23 | H9 | 180.0° | 180.0° |
| C25 | C24 | C23 | BR | 179.1° | 180.0° |
| C16 | C17 | C18 | C19 | 0.5° | 0.1° |
| C16 | C17 | C18 | H13 | 180.0° | 180.0° |
| C16 | C17 | C18 | H12 | 179.5° | 179.9° |
| C17 | C16 | C15 | H15 | 179.0° | 179.8° |
| C24 | C23 | C22 | H7 | 179.9° | 180.0° |
| C23 | C24 | C25 | H10 | 179.9° | 180.0° |
| BR | C23 | C22 | H7 | 1.6° | 0.2° |
| BR | C23 | C24 | H9 | 0.9° | 0.0° |
| C19 | C18 | C17 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | H13 | 179.5° | 180.0° |
| C17 | C18 | C19 | H11 | 179.4° | 180.0° |
| C18 | C17 | C16 | H14 | 178.7° | 180.0° |
| H1 | C2 | C3 | H3 | 168.6° | 180.0° |
| H1 | C2 | C3 | H4 | 72.4° | 59.9° |
| H2 | C2 | C3 | H3 | 48.9° | 60.0° |
| H2 | C2 | C3 | H4 | 167.9° | 179.9° |
| H3 | C3 | C4 | H5 | 71.2° | 180.0° |
| H3 | C3 | C4 | H6 | 165.9° | 60.0° |
| H4 | C3 | C4 | H5 | 47.8° | 60.0° |
| H4 | C3 | C4 | H6 | 75.0° | 180.0° |
| H7 | C22 | C21 | H8 | 1.4° | 0.0° |
| H9 | C24 | C25 | H10 | 0.1° | 0.0° |
| H11 | C19 | C18 | H12 | 0.6° | 0.0° |
| H12 | C18 | C17 | H13 | 0.5° | 0.0° |
| H13 | C17 | C16 | H14 | 1.3° | 0.1° |
| H14 | C16 | C15 | H15 | 1.0° | 0.0° |
| H17 | C7 | C8 | H18 | 2.0° | 0.0° |
| H18 | C8 | C9 | H19 | 2.3° | 0.3° |
| H19 | C9 | C10 | H20 | 3.5° | 0.3° |
