EJG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C2 | O1 | sing | 1.45Å | 1.47Å | |
| C2 | C4 | sing | 1.53Å | 1.50Å | |
| O1 | C5 | sing | 1.35Å | 1.32Å | |
| O2 | C5 | doub | 1.21Å | 1.20Å | |
| C5 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C6 | sing | 1.39Å | 1.38Å | |
| C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| O3 | C16 | doub | 1.22Å | 1.25Å | |
| C6 | S1 | sing | 1.71Å | 1.72Å | Aromatic |
| C6 | C15 | doub | 1.37Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.47Å | 1.48Å | |
| C16 | N2 | sing | 1.35Å | 1.33Å | |
| C24 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| S1 | C7 | sing | 1.76Å | 1.72Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.44Å | Aromatic |
| N2 | C17 | sing | 1.47Å | 1.47Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| C14 | C7 | doub | 1.34Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.47Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C8 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | H25 | sing | 1.08Å | 1.08Å | |
| C24 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 116.7° | 109.5° |
| C3 | C2 | O1 | 95.6° | 109.4° |
| C3 | C2 | C4 | 107.9° | 109.4° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.4° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C1 | C2 | O1 | 106.0° | 109.5° |
| C1 | C2 | C4 | 112.8° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| O1 | C2 | C4 | 117.0° | 109.5° |
| C2 | O1 | C5 | 123.7° | 117.0° |
| C2 | C4 | H8 | 109.5° | 109.5° |
| C2 | C4 | H9 | 109.4° | 109.5° |
| C2 | C4 | H7 | 109.5° | 109.5° |
| O1 | C5 | O2 | 126.8° | 120.0° |
| O1 | C5 | N1 | 106.8° | 120.0° |
| O2 | C5 | N1 | 125.4° | 120.0° |
| C5 | N1 | C6 | 116.1° | 120.0° |
| C5 | N1 | H10 | 121.9° | 120.0° |
| N1 | C6 | S1 | 121.6° | 124.8° |
| N1 | C6 | C15 | 125.7° | 124.8° |
| C6 | N1 | H10 | 122.0° | 119.9° |
| C23 | C22 | C21 | 119.9° | 120.0° |
| C22 | C23 | C24 | 120.0° | 120.0° |
| C23 | C22 | H24 | 120.1° | 119.9° |
| C22 | C23 | H25 | 120.0° | 120.0° |
| C22 | C21 | C20 | 120.5° | 120.0° |
| C22 | C21 | H23 | 119.7° | 119.9° |
| C21 | C22 | H24 | 120.0° | 120.0° |
| C23 | C24 | C19 | 120.9° | 120.0° |
| C24 | C23 | H25 | 120.0° | 120.0° |
| C23 | C24 | H26 | 119.6° | 120.0° |
| O3 | C16 | C15 | 122.0° | 120.0° |
| O3 | C16 | N2 | 120.8° | 120.0° |
| S1 | C6 | C15 | 112.2° | 110.4° |
| C6 | S1 | C7 | 90.5° | 92.0° |
| C6 | C15 | C16 | 123.0° | 123.1° |
| C6 | C15 | C14 | 108.5° | 113.7° |
| C21 | C20 | C19 | 120.4° | 120.0° |
| C21 | C20 | H22 | 119.8° | 120.0° |
| C20 | C21 | H23 | 119.8° | 120.1° |
| C15 | C16 | N2 | 117.1° | 120.0° |
| C16 | C15 | C14 | 128.4° | 123.2° |
| C16 | N2 | C17 | 122.7° | 120.0° |
| C16 | N2 | H17 | 118.7° | 120.0° |
| C24 | C19 | C20 | 118.3° | 120.0° |
| C24 | C19 | C18 | 120.9° | 120.0° |
| C19 | C24 | H26 | 119.6° | 120.0° |
| S1 | C7 | C14 | 109.3° | 110.1° |
| S1 | C7 | C8 | 120.9° | 124.9° |
| C15 | C14 | C7 | 110.7° | 113.7° |
| C15 | C14 | H16 | 124.6° | 123.2° |
| N2 | C17 | C18 | 110.0° | 109.5° |
| C17 | N2 | H17 | 118.6° | 120.0° |
| N2 | C17 | H18 | 109.3° | 109.4° |
| N2 | C17 | H19 | 109.3° | 109.5° |
| C20 | C19 | C18 | 120.7° | 120.0° |
| C19 | C20 | H22 | 119.8° | 120.0° |
| C19 | C18 | C17 | 107.7° | 109.5° |
| C19 | C18 | H21 | 109.9° | 109.5° |
| C19 | C18 | H20 | 109.9° | 109.5° |
| C14 | C7 | C8 | 129.7° | 124.9° |
| C7 | C14 | H16 | 124.6° | 123.1° |
| C7 | C8 | C13 | 121.0° | 120.1° |
| C7 | C8 | C9 | 120.1° | 120.1° |
| C18 | C17 | H18 | 109.3° | 109.5° |
| C18 | C17 | H19 | 109.3° | 109.5° |
| C17 | C18 | H21 | 109.9° | 109.5° |
| C17 | C18 | H20 | 109.9° | 109.5° |
| C13 | C8 | C9 | 118.8° | 119.7° |
| C8 | C13 | C12 | 120.7° | 119.8° |
| C8 | C13 | H15 | 119.6° | 120.2° |
| C8 | C9 | C10 | 120.2° | 119.8° |
| C8 | C9 | H11 | 119.9° | 120.1° |
| C13 | C12 | C11 | 119.9° | 120.2° |
| C13 | C12 | H14 | 120.1° | 119.9° |
| C12 | C13 | H15 | 119.6° | 120.0° |
| C9 | C10 | C11 | 120.4° | 120.2° |
| C10 | C9 | H11 | 119.9° | 120.1° |
| C9 | C10 | H12 | 119.8° | 119.9° |
| C12 | C11 | C10 | 120.0° | 120.2° |
| C12 | C11 | H13 | 120.0° | 119.9° |
| C11 | C12 | H14 | 120.1° | 119.9° |
| C10 | C11 | H13 | 120.0° | 119.9° |
| C11 | C10 | H12 | 119.8° | 119.9° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| H8 | C4 | H7 | 109.5° | 109.5° |
| H9 | C4 | H7 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.4° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.4° |
| H21 | C18 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | O1 | 104.9° | 120.0° |
| C3 | C2 | C1 | C4 | 125.8° | 119.9° |
| C3 | C2 | O1 | C4 | 113.3° | 120.0° |
| C3 | C2 | O1 | C5 | 85.0° | 60.1° |
| C3 | C2 | C4 | H8 | 180.0° | 60.0° |
| C3 | C2 | C4 | H9 | 60.0° | 180.0° |
| C3 | C2 | C4 | H7 | 60.0° | 60.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H1 | 60.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C1 | C2 | O1 | C4 | 126.8° | 120.0° |
| C1 | C2 | O1 | C5 | 155.2° | 60.0° |
| C1 | C2 | C4 | H8 | 49.6° | 180.0° |
| C1 | C2 | C4 | H9 | 70.4° | 60.1° |
| C1 | C2 | C4 | H7 | 169.7° | 59.9° |
| C1 | C2 | C3 | H4 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 179.9° |
| C1 | C2 | C3 | H6 | 60.0° | 59.9° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | O1 | C5 | O2 | 21.7° | 0.1° |
| C2 | O1 | C5 | N1 | 147.6° | 180.0° |
| O1 | C2 | C4 | H8 | 73.8° | 59.9° |
| O1 | C2 | C4 | H9 | 166.2° | 60.0° |
| O1 | C2 | C4 | H7 | 46.2° | 180.0° |
| O1 | C2 | C3 | H4 | 68.9° | 60.0° |
| O1 | C2 | C3 | H5 | 171.1° | 60.0° |
| O1 | C2 | C3 | H6 | 51.1° | 180.0° |
| O1 | C2 | C1 | H3 | 75.1° | 180.0° |
| O1 | C2 | C1 | H1 | 45.0° | 60.0° |
| O1 | C2 | C1 | H2 | 164.9° | 60.0° |
| C4 | C2 | O1 | C5 | 28.4° | 180.0° |
| C2 | C4 | H8 | H9 | 120.0° | 120.0° |
| C2 | C4 | H8 | H7 | 120.0° | 120.1° |
| C2 | C4 | H9 | H7 | 120.0° | 120.0° |
| C4 | C2 | C3 | H4 | 51.8° | 180.0° |
| C4 | C2 | C3 | H5 | 68.2° | 60.0° |
| C4 | C2 | C3 | H6 | 171.8° | 60.0° |
| C4 | C2 | C1 | H3 | 54.2° | 60.0° |
| C4 | C2 | C1 | H1 | 174.3° | 60.1° |
| C4 | C2 | C1 | H2 | 65.8° | 180.0° |
| O1 | C5 | O2 | N1 | 167.4° | 179.9° |
| O1 | C5 | N1 | C6 | 97.9° | 180.0° |
| O1 | C5 | N1 | H10 | 82.1° | 0.0° |
| O2 | C5 | N1 | C6 | 71.6° | 0.0° |
| O2 | C5 | N1 | H10 | 108.4° | 179.9° |
| C5 | N1 | C6 | H10 | 180.0° | 179.9° |
| C5 | N1 | C6 | S1 | 110.3° | 0.0° |
| C5 | N1 | C6 | C15 | 60.9° | 179.7° |
| N1 | C6 | S1 | C15 | 172.3° | 179.8° |
| N1 | C6 | C15 | C16 | 17.3° | 0.2° |
| N1 | C6 | S1 | C7 | 176.5° | 180.0° |
| N1 | C6 | C15 | C14 | 159.6° | 179.8° |
| C23 | C22 | C21 | H24 | 180.0° | 179.7° |
| C22 | C23 | C24 | H25 | 180.0° | 179.7° |
| C23 | C22 | C21 | C20 | 1.4° | 0.0° |
| C22 | C23 | C24 | C19 | 1.1° | 0.6° |
| C23 | C22 | C21 | H23 | 178.6° | 180.0° |
| C22 | C23 | C24 | H26 | 178.9° | 180.0° |
| C21 | C22 | C23 | C24 | 1.9° | 0.3° |
| C22 | C21 | C20 | H23 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.0° | 0.0° |
| C22 | C21 | C20 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | H25 | 178.1° | 180.0° |
| C23 | C24 | C19 | H26 | 180.0° | 179.4° |
| C23 | C24 | C19 | C20 | 0.2° | 0.6° |
| C23 | C24 | C19 | C18 | 177.4° | 179.7° |
| C24 | C23 | C22 | H24 | 178.1° | 180.0° |
| O3 | C16 | C15 | C6 | 0.9° | 0.1° |
| O3 | C16 | C15 | N2 | 175.7° | 180.0° |
| O3 | C16 | C15 | C14 | 175.4° | 179.5° |
| O3 | C16 | N2 | C17 | 123.3° | 0.0° |
| O3 | C16 | N2 | H17 | 56.7° | 179.9° |
| S1 | C6 | C15 | C16 | 170.8° | 179.9° |
| S1 | C6 | C15 | C14 | 12.3° | 0.4° |
| C6 | S1 | C7 | C14 | 20.6° | 0.0° |
| C6 | S1 | C7 | C8 | 162.2° | 179.9° |
| S1 | C6 | N1 | H10 | 69.7° | 180.0° |
| C6 | C15 | C16 | C14 | 176.3° | 179.6° |
| C6 | C15 | C16 | N2 | 176.5° | 180.0° |
| C15 | C6 | S1 | C7 | 4.2° | 0.3° |
| C6 | C15 | C14 | C7 | 28.3° | 0.4° |
| C6 | C15 | C14 | H16 | 151.7° | 179.8° |
| C15 | C6 | N1 | H10 | 119.1° | 0.2° |
| C21 | C20 | C19 | C24 | 0.7° | 0.3° |
| C21 | C20 | C19 | H22 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 178.0° | 180.0° |
| C20 | C21 | C22 | H24 | 178.6° | 179.7° |
| C15 | C16 | N2 | C17 | 61.0° | 180.0° |
| C16 | C15 | C14 | C7 | 155.0° | 179.9° |
| C16 | C15 | C14 | H16 | 25.0° | 0.1° |
| C15 | C16 | N2 | H17 | 119.0° | 0.0° |
| N2 | C16 | C15 | C14 | 0.3° | 0.4° |
| C16 | N2 | C17 | H17 | 180.0° | 179.9° |
| C16 | N2 | C17 | C18 | 117.9° | 180.0° |
| C16 | N2 | C17 | H18 | 2.2° | 59.9° |
| C16 | N2 | C17 | H19 | 122.0° | 60.0° |
| C24 | C19 | C20 | C18 | 177.2° | 179.7° |
| C24 | C19 | C18 | C17 | 72.8° | 90.3° |
| C24 | C19 | C18 | H21 | 167.5° | 149.7° |
| C24 | C19 | C18 | H20 | 46.9° | 29.7° |
| C24 | C19 | C20 | H22 | 179.3° | 179.7° |
| C19 | C24 | C23 | H25 | 178.9° | 179.7° |
| S1 | C7 | C14 | C15 | 31.6° | 0.2° |
| S1 | C7 | C14 | C8 | 176.9° | 179.9° |
| S1 | C7 | C8 | C13 | 3.5° | 0.1° |
| S1 | C7 | C8 | C9 | 173.0° | 179.8° |
| S1 | C7 | C14 | H16 | 148.4° | 180.0° |
| C15 | C14 | C7 | H16 | 180.0° | 179.8° |
| C15 | C14 | C7 | C8 | 151.5° | 179.7° |
| N2 | C17 | C18 | C19 | 1.2° | 180.0° |
| N2 | C17 | C18 | H18 | 120.1° | 120.0° |
| N2 | C17 | C18 | H19 | 120.1° | 120.0° |
| N2 | C17 | H18 | H19 | 119.7° | 119.9° |
| N2 | C17 | C18 | H21 | 120.9° | 59.9° |
| N2 | C17 | C18 | H20 | 118.5° | 60.0° |
| C20 | C19 | C18 | C17 | 104.4° | 90.0° |
| C20 | C19 | C18 | H21 | 15.4° | 30.0° |
| C20 | C19 | C18 | H20 | 135.9° | 150.0° |
| C19 | C20 | C21 | H23 | 180.0° | 180.0° |
| C20 | C19 | C24 | H26 | 179.8° | 180.0° |
| C19 | C18 | C17 | H21 | 119.7° | 120.1° |
| C19 | C18 | C17 | H20 | 119.7° | 120.0° |
| C19 | C18 | C17 | H18 | 121.3° | 60.0° |
| C19 | C18 | C17 | H19 | 118.9° | 60.0° |
| C19 | C18 | H21 | H20 | 120.8° | 120.0° |
| C18 | C19 | C20 | H22 | 2.0° | 0.0° |
| C18 | C19 | C24 | H26 | 2.6° | 0.3° |
| C14 | C7 | C8 | C13 | 179.9° | 180.0° |
| C14 | C7 | C8 | C9 | 3.6° | 0.3° |
| C7 | C8 | C13 | C9 | 176.5° | 179.7° |
| C7 | C8 | C13 | C12 | 178.5° | 180.0° |
| C7 | C8 | C9 | C10 | 177.5° | 180.0° |
| C8 | C7 | C14 | H16 | 28.5° | 0.1° |
| C7 | C8 | C9 | H11 | 2.5° | 0.0° |
| C7 | C8 | C13 | H15 | 1.5° | 0.4° |
| C18 | C17 | N2 | H17 | 62.1° | 0.1° |
| C18 | C17 | H18 | H19 | 119.7° | 120.0° |
| C17 | C18 | H21 | H20 | 120.8° | 120.0° |
| C8 | C13 | C12 | H15 | 180.0° | 179.6° |
| C13 | C8 | C9 | C10 | 0.9° | 0.3° |
| C8 | C13 | C12 | C11 | 2.4° | 0.0° |
| C13 | C8 | C9 | H11 | 179.0° | 179.7° |
| C8 | C13 | C12 | H14 | 177.6° | 180.0° |
| C9 | C8 | C13 | C12 | 2.0° | 0.3° |
| C8 | C9 | C10 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.4° | 0.1° |
| C8 | C9 | C10 | H12 | 179.6° | 180.0° |
| C9 | C8 | C13 | H15 | 178.0° | 180.0° |
| C13 | C12 | C11 | H14 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 1.8° | 0.3° |
| C13 | C12 | C11 | H13 | 178.2° | 180.0° |
| C9 | C10 | C11 | C12 | 0.8° | 0.3° |
| C9 | C10 | C11 | H12 | 180.0° | 179.9° |
| C9 | C10 | C11 | H13 | 179.2° | 180.0° |
| C12 | C11 | C10 | H13 | 180.0° | 179.7° |
| C12 | C11 | C10 | H12 | 179.2° | 179.7° |
| C11 | C12 | C13 | H15 | 177.6° | 179.7° |
| C11 | C10 | C9 | H11 | 179.6° | 180.0° |
| C10 | C11 | C12 | H14 | 178.2° | 179.6° |
| H8 | C4 | H9 | H7 | 120.0° | 120.0° |
| H13 | C11 | C10 | H12 | 0.8° | 0.0° |
| H13 | C11 | C12 | H14 | 1.8° | 0.0° |
| H11 | C9 | C10 | H12 | 0.4° | 0.1° |
| H14 | C12 | C13 | H15 | 2.4° | 0.4° |
| H17 | N2 | C17 | H18 | 177.8° | 120.0° |
| H17 | N2 | C17 | H19 | 58.0° | 120.1° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H18 | C17 | C18 | H21 | 119.0° | 179.9° |
| H18 | C17 | C18 | H20 | 1.6° | 60.0° |
| H19 | C17 | C18 | H21 | 0.9° | 60.1° |
| H19 | C17 | C18 | H20 | 121.4° | 180.0° |
| H22 | C20 | C21 | H23 | 0.0° | 0.0° |
| H23 | C21 | C22 | H24 | 1.3° | 0.3° |
| H24 | C22 | C23 | H25 | 1.9° | 0.3° |
| H25 | C23 | C24 | H26 | 1.1° | 0.3° |
