EOS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C25 | sing | 1.43Å | 1.41Å | |
| O24 | C19 | sing | 1.36Å | 1.39Å | |
| C26 | C25 | sing | 1.53Å | 1.51Å | |
| C26 | C27 | sing | 1.53Å | 1.51Å | |
| C26 | C28 | sing | 1.53Å | 1.51Å | |
| C20 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | CL3 | sing | 1.74Å | 1.72Å | |
| O13 | C11 | doub | 1.22Å | 1.22Å | |
| C17 | C16 | sing | 1.48Å | 1.44Å | |
| C30 | N29 | sing | 1.47Å | 1.44Å | |
| C11 | N29 | sing | 1.35Å | 1.37Å | |
| C11 | C5 | sing | 1.48Å | 1.46Å | |
| C16 | N15 | doub | 1.32Å | 1.31Å | Aromatic |
| C16 | N10 | sing | 1.36Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| N15 | N14 | sing | 1.29Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| N10 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| N10 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.41Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.36Å | 1.38Å | Aromatic |
| N14 | C9 | doub | 1.32Å | 1.32Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.43Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | N7 | sing | 1.35Å | 1.40Å | Aromatic |
| C8 | N7 | doub | 1.31Å | 1.29Å | Aromatic |
| C8 | C12 | sing | 1.51Å | 1.50Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| N29 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | O24 | C19 | 107.4° | 117.1° |
| O24 | C25 | C26 | 107.0° | 109.5° |
| O24 | C25 | H20 | 110.1° | 109.5° |
| O24 | C25 | H21 | 110.1° | 109.4° |
| O24 | C19 | C20 | 114.9° | 119.9° |
| O24 | C19 | C18 | 123.1° | 120.0° |
| C25 | C26 | C27 | 109.6° | 109.4° |
| C25 | C26 | C28 | 109.1° | 109.5° |
| C25 | C26 | H5 | 109.5° | 109.5° |
| C26 | C25 | H20 | 110.1° | 109.5° |
| C26 | C25 | H21 | 110.1° | 109.5° |
| C27 | C26 | C28 | 109.9° | 109.5° |
| C27 | C26 | H5 | 109.4° | 109.5° |
| C26 | C27 | H14 | 109.5° | 109.5° |
| C26 | C27 | H15 | 109.5° | 109.5° |
| C26 | C27 | H16 | 109.5° | 109.5° |
| C28 | C26 | H5 | 109.4° | 109.5° |
| C26 | C28 | H6 | 109.5° | 109.4° |
| C26 | C28 | H7 | 109.5° | 109.5° |
| C26 | C28 | H8 | 109.5° | 109.5° |
| C19 | C20 | C21 | 119.9° | 120.3° |
| C20 | C19 | C18 | 122.0° | 120.1° |
| C19 | C20 | H3 | 120.0° | 119.9° |
| C20 | C21 | C22 | 118.9° | 120.1° |
| C21 | C20 | H3 | 120.1° | 119.8° |
| C20 | C21 | H4 | 120.6° | 119.9° |
| C19 | C18 | C17 | 118.3° | 119.8° |
| C19 | C18 | H10 | 120.9° | 120.1° |
| C21 | C22 | C17 | 121.9° | 120.0° |
| C21 | C22 | CL3 | 115.2° | 120.0° |
| C22 | C21 | H4 | 120.5° | 119.9° |
| C18 | C17 | C22 | 119.1° | 119.8° |
| C18 | C17 | C16 | 121.8° | 120.1° |
| C17 | C18 | H10 | 120.8° | 120.2° |
| C17 | C22 | CL3 | 123.0° | 120.0° |
| C22 | C17 | C16 | 119.1° | 120.1° |
| O13 | C11 | N29 | 126.1° | 120.0° |
| O13 | C11 | C5 | 121.9° | 120.0° |
| C17 | C16 | N15 | 122.7° | 126.4° |
| C17 | C16 | N10 | 128.2° | 126.4° |
| C30 | N29 | C11 | 119.7° | 120.0° |
| N29 | C30 | H17 | 109.5° | 109.5° |
| N29 | C30 | H18 | 109.5° | 109.4° |
| N29 | C30 | H19 | 109.5° | 109.5° |
| C30 | N29 | H22 | 120.2° | 120.0° |
| N29 | C11 | C5 | 111.8° | 120.0° |
| C11 | N29 | H22 | 120.2° | 120.0° |
| C11 | C5 | C4 | 117.7° | 120.0° |
| C11 | C5 | C6 | 119.7° | 119.9° |
| N15 | C16 | N10 | 108.8° | 107.2° |
| C16 | N15 | N14 | 108.4° | 110.1° |
| C16 | N10 | C3 | 134.0° | 134.8° |
| C16 | N10 | C9 | 105.4° | 106.1° |
| C5 | C4 | C3 | 117.3° | 119.7° |
| C4 | C5 | C6 | 122.6° | 120.1° |
| C5 | C4 | H1 | 121.4° | 120.1° |
| C4 | C3 | N10 | 121.2° | 121.0° |
| C4 | C3 | C2 | 122.1° | 119.9° |
| C3 | C4 | H1 | 121.3° | 120.1° |
| N15 | N14 | C9 | 107.4° | 109.8° |
| C5 | C6 | C1 | 118.4° | 120.5° |
| C5 | C6 | H2 | 120.8° | 119.8° |
| C3 | N10 | C9 | 120.5° | 119.0° |
| N10 | C3 | C2 | 116.7° | 119.1° |
| N10 | C9 | N14 | 109.9° | 106.8° |
| N10 | C9 | C8 | 119.9° | 119.4° |
| C3 | C2 | C1 | 118.8° | 119.6° |
| C3 | C2 | N7 | 122.8° | 120.1° |
| C6 | C1 | C2 | 120.8° | 120.2° |
| C1 | C6 | H2 | 120.8° | 119.8° |
| C6 | C1 | H9 | 119.6° | 119.9° |
| N14 | C9 | C8 | 130.2° | 133.8° |
| C9 | C8 | N7 | 120.7° | 120.8° |
| C9 | C8 | C12 | 118.7° | 119.6° |
| C1 | C2 | N7 | 118.4° | 120.3° |
| C2 | C1 | H9 | 119.6° | 119.9° |
| C2 | N7 | C8 | 119.3° | 121.5° |
| N7 | C8 | C12 | 120.6° | 119.5° |
| C8 | C12 | H11 | 109.5° | 109.5° |
| C8 | C12 | H12 | 109.4° | 109.5° |
| C8 | C12 | H13 | 109.5° | 109.5° |
| H6 | C28 | H7 | 109.5° | 109.5° |
| H6 | C28 | H8 | 109.5° | 109.5° |
| H7 | C28 | H8 | 109.4° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H11 | C12 | H13 | 109.4° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C27 | H15 | 109.5° | 109.4° |
| H14 | C27 | H16 | 109.5° | 109.4° |
| H15 | C27 | H16 | 109.5° | 109.5° |
| H17 | C30 | H18 | 109.4° | 109.5° |
| H17 | C30 | H19 | 109.5° | 109.5° |
| H18 | C30 | H19 | 109.5° | 109.5° |
| H20 | C25 | H21 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C25 | C26 | H20 | 119.6° | 120.0° |
| O24 | C25 | C26 | H21 | 119.6° | 120.0° |
| O24 | C25 | C26 | C27 | 49.4° | 65.0° |
| O24 | C25 | C26 | C28 | 169.7° | 175.0° |
| C25 | O24 | C19 | C20 | 155.1° | 0.0° |
| C25 | O24 | C19 | C18 | 25.0° | 179.8° |
| O24 | C25 | C26 | H5 | 70.6° | 55.0° |
| O24 | C25 | H20 | H21 | 121.1° | 119.9° |
| C19 | O24 | C25 | C26 | 142.9° | 180.0° |
| O24 | C19 | C20 | C18 | 179.9° | 179.7° |
| O24 | C19 | C20 | C21 | 179.9° | 180.0° |
| O24 | C19 | C18 | C17 | 179.3° | 179.7° |
| O24 | C19 | C20 | H3 | 0.1° | 0.3° |
| O24 | C19 | C18 | H10 | 0.7° | 0.3° |
| C19 | O24 | C25 | H20 | 97.4° | 59.9° |
| C19 | O24 | C25 | H21 | 23.3° | 60.0° |
| C25 | C26 | C27 | C28 | 119.9° | 120.0° |
| C25 | C26 | C27 | H5 | 120.0° | 120.0° |
| C25 | C26 | C28 | H5 | 119.7° | 120.0° |
| C25 | C26 | C28 | H6 | 180.0° | 60.0° |
| C25 | C26 | C28 | H7 | 60.0° | 180.0° |
| C25 | C26 | C28 | H8 | 60.0° | 60.0° |
| C25 | C26 | C27 | H14 | 180.0° | 60.0° |
| C25 | C26 | C27 | H15 | 60.0° | 60.0° |
| C25 | C26 | C27 | H16 | 60.0° | 180.0° |
| C26 | C25 | H20 | H21 | 121.1° | 120.0° |
| C27 | C26 | C28 | H5 | 120.1° | 120.0° |
| C27 | C26 | C28 | H6 | 59.8° | 60.0° |
| C27 | C26 | C28 | H7 | 179.8° | 60.0° |
| C27 | C26 | C28 | H8 | 60.2° | 180.0° |
| C26 | C27 | H14 | H15 | 120.0° | 120.0° |
| C26 | C27 | H14 | H16 | 120.0° | 120.0° |
| C26 | C27 | H15 | H16 | 120.0° | 120.0° |
| C27 | C26 | C25 | H20 | 169.0° | 55.0° |
| C27 | C26 | C25 | H21 | 70.2° | 175.0° |
| C26 | C28 | H6 | H7 | 120.0° | 120.0° |
| C26 | C28 | H6 | H8 | 120.0° | 120.0° |
| C26 | C28 | H7 | H8 | 120.0° | 120.0° |
| C28 | C26 | C27 | H14 | 60.1° | 60.0° |
| C28 | C26 | C27 | H15 | 59.9° | 180.0° |
| C28 | C26 | C27 | H16 | 179.9° | 60.0° |
| C28 | C26 | C25 | H20 | 70.7° | 65.0° |
| C28 | C26 | C25 | H21 | 50.1° | 55.0° |
| C19 | C20 | C21 | H3 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.1° | 0.3° |
| C20 | C19 | C18 | C17 | 0.6° | 0.0° |
| C19 | C20 | C21 | H4 | 179.9° | 180.0° |
| C20 | C19 | C18 | H10 | 179.4° | 180.0° |
| C21 | C20 | C19 | C18 | 0.0° | 0.3° |
| C20 | C21 | C22 | H4 | 180.0° | 179.8° |
| C20 | C21 | C22 | C17 | 0.3° | 0.0° |
| C20 | C21 | C22 | CL3 | 179.5° | 180.0° |
| C19 | C18 | C17 | H10 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 1.0° | 0.3° |
| C19 | C18 | C17 | C16 | 179.5° | 180.0° |
| C18 | C19 | C20 | H3 | 180.0° | 180.0° |
| C21 | C22 | C17 | C18 | 0.9° | 0.3° |
| C21 | C22 | C17 | CL3 | 179.8° | 179.9° |
| C21 | C22 | C17 | C16 | 179.5° | 180.0° |
| C22 | C21 | C20 | H3 | 179.8° | 180.0° |
| C18 | C17 | C22 | C16 | 178.6° | 179.7° |
| C18 | C17 | C22 | CL3 | 179.0° | 179.7° |
| C18 | C17 | C16 | N15 | 69.5° | 89.8° |
| C18 | C17 | C16 | N10 | 117.2° | 90.2° |
| C22 | C17 | C16 | N15 | 109.1° | 89.8° |
| C22 | C17 | C16 | N10 | 64.3° | 90.1° |
| C17 | C22 | C21 | H4 | 179.7° | 179.7° |
| C22 | C17 | C18 | H10 | 179.0° | 179.7° |
| CL3 | C22 | C17 | C16 | 0.4° | 0.1° |
| CL3 | C22 | C21 | H4 | 0.5° | 0.2° |
| O13 | C11 | N29 | C30 | 1.1° | 0.0° |
| O13 | C11 | N29 | C5 | 175.1° | 179.9° |
| O13 | C11 | C5 | C4 | 26.2° | 0.0° |
| O13 | C11 | C5 | C6 | 154.7° | 180.0° |
| O13 | C11 | N29 | H22 | 178.9° | 180.0° |
| C17 | C16 | N15 | N10 | 174.5° | 179.9° |
| C17 | C16 | N15 | N14 | 174.2° | 180.0° |
| C17 | C16 | N10 | C3 | 7.0° | 0.1° |
| C17 | C16 | N10 | C9 | 173.2° | 180.0° |
| C16 | C17 | C18 | H10 | 0.5° | 0.0° |
| C30 | N29 | C11 | H22 | 180.0° | 180.0° |
| C30 | N29 | C11 | C5 | 176.1° | 180.0° |
| N29 | C30 | H17 | H18 | 120.0° | 120.0° |
| N29 | C30 | H17 | H19 | 120.0° | 120.0° |
| N29 | C30 | H18 | H19 | 120.0° | 120.0° |
| N29 | C11 | C5 | C4 | 149.1° | 180.0° |
| N29 | C11 | C5 | C6 | 30.0° | 0.0° |
| C11 | N29 | C30 | H17 | 180.0° | 180.0° |
| C11 | N29 | C30 | H18 | 60.0° | 60.0° |
| C11 | N29 | C30 | H19 | 60.0° | 60.0° |
| C11 | C5 | C4 | C6 | 179.1° | 180.0° |
| C11 | C5 | C4 | C3 | 179.3° | 180.0° |
| C11 | C5 | C6 | C1 | 179.0° | 180.0° |
| C11 | C5 | C4 | H1 | 0.7° | 0.3° |
| C11 | C5 | C6 | H2 | 0.9° | 0.0° |
| C5 | C11 | N29 | H22 | 3.9° | 0.0° |
| N15 | C16 | N10 | C3 | 179.0° | 180.0° |
| N15 | C16 | N10 | C9 | 0.9° | 0.0° |
| C16 | N15 | N14 | C9 | 0.6° | 0.1° |
| C16 | N10 | C3 | C4 | 1.2° | 0.1° |
| N10 | C16 | N15 | N14 | 0.2° | 0.1° |
| C16 | N10 | C3 | C9 | 179.9° | 180.0° |
| C16 | N10 | C3 | C2 | 179.1° | 179.9° |
| C16 | N10 | C9 | N14 | 1.3° | 0.0° |
| C16 | N10 | C9 | C8 | 178.6° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | N10 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.1° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | N10 | C2 | 179.7° | 179.9° |
| C4 | C3 | N10 | C9 | 178.7° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C4 | C3 | C2 | N7 | 179.5° | 180.0° |
| N15 | N14 | C9 | N10 | 1.2° | 0.1° |
| N15 | N14 | C9 | C8 | 178.7° | 179.9° |
| C5 | C6 | C1 | H2 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.1° |
| C6 | C5 | C4 | H1 | 179.8° | 179.7° |
| C5 | C6 | C1 | H9 | 180.0° | 179.9° |
| C3 | N10 | C9 | N14 | 178.6° | 180.0° |
| C3 | N10 | C9 | C8 | 1.5° | 0.0° |
| N10 | C3 | C2 | C1 | 179.9° | 180.0° |
| N10 | C3 | C2 | N7 | 0.3° | 0.1° |
| N10 | C3 | C4 | H1 | 0.1° | 0.4° |
| C9 | N10 | C3 | C2 | 1.1° | 0.1° |
| N10 | C9 | N14 | C8 | 179.9° | 180.0° |
| N10 | C9 | C8 | N7 | 1.2° | 0.0° |
| N10 | C9 | C8 | C12 | 179.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.1° |
| C3 | C2 | C1 | N7 | 179.8° | 179.9° |
| C3 | C2 | N7 | C8 | 0.1° | 0.0° |
| C2 | C3 | C4 | H1 | 179.6° | 179.8° |
| C3 | C2 | C1 | H9 | 179.9° | 180.0° |
| C6 | C1 | C2 | H9 | 180.0° | 179.9° |
| C6 | C1 | C2 | N7 | 179.7° | 180.0° |
| N14 | C9 | C8 | N7 | 179.0° | 180.0° |
| N14 | C9 | C8 | C12 | 0.9° | 0.0° |
| C9 | C8 | N7 | C2 | 0.4° | 0.0° |
| C9 | C8 | N7 | C12 | 179.9° | 180.0° |
| C9 | C8 | C12 | H11 | 179.9° | 179.9° |
| C9 | C8 | C12 | H12 | 59.9° | 60.0° |
| C9 | C8 | C12 | H13 | 60.1° | 60.0° |
| C1 | C2 | N7 | C8 | 179.7° | 179.9° |
| C2 | C1 | C6 | H2 | 180.0° | 180.0° |
| C2 | N7 | C8 | C12 | 179.8° | 180.0° |
| N7 | C2 | C1 | H9 | 0.3° | 0.1° |
| N7 | C8 | C12 | H11 | 0.0° | 0.1° |
| N7 | C8 | C12 | H12 | 120.0° | 120.0° |
| N7 | C8 | C12 | H13 | 120.0° | 120.0° |
| C8 | C12 | H11 | H12 | 120.0° | 120.0° |
| C8 | C12 | H11 | H13 | 120.0° | 120.0° |
| C8 | C12 | H12 | H13 | 120.0° | 120.0° |
| H2 | C6 | C1 | H9 | 0.0° | 0.1° |
| H3 | C20 | C21 | H4 | 0.1° | 0.2° |
| H5 | C26 | C28 | H6 | 60.3° | 180.0° |
| H5 | C26 | C28 | H7 | 59.7° | 60.0° |
| H5 | C26 | C28 | H8 | 179.7° | 60.0° |
| H5 | C26 | C27 | H14 | 60.0° | 180.0° |
| H5 | C26 | C27 | H15 | 180.0° | 60.0° |
| H5 | C26 | C27 | H16 | 60.1° | 60.0° |
| H5 | C26 | C25 | H20 | 49.0° | 175.0° |
| H5 | C26 | C25 | H21 | 169.7° | 65.0° |
| H6 | C28 | H7 | H8 | 120.0° | 120.1° |
| H11 | C12 | H12 | H13 | 120.0° | 119.9° |
| H14 | C27 | H15 | H16 | 120.0° | 120.0° |
| H17 | C30 | H18 | H19 | 120.0° | 120.0° |
| H17 | C30 | N29 | H22 | 0.0° | 0.0° |
| H18 | C30 | N29 | H22 | 120.0° | 120.0° |
| H19 | C30 | N29 | H22 | 120.0° | 120.0° |
