A1ESZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C11 | sing | 1.43Å | 1.40Å | |
| O04 | C22 | sing | 1.43Å | 1.40Å | |
| C11 | C22 | sing | 1.53Å | 1.55Å | |
| C11 | C13 | sing | 1.53Å | 1.56Å | |
| CL01 | C20 | sing | 1.74Å | 1.73Å | |
| O01 | C13 | sing | 1.43Å | 1.42Å | |
| O01 | C16 | sing | 1.36Å | 1.39Å | |
| C20 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C09 | sing | 1.53Å | 1.53Å | |
| C14 | C23 | sing | 1.53Å | 1.52Å | |
| C21 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | N02 | sing | 1.46Å | 1.45Å | |
| C08 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.47Å | 1.49Å | |
| S01 | C02 | sing | 1.77Å | 1.82Å | |
| S01 | C04 | sing | 1.77Å | 1.75Å | |
| N02 | C02 | doub | 1.30Å | 1.29Å | |
| C07 | C04 | doub | 1.36Å | 1.35Å | |
| C02 | N01 | sing | 1.37Å | 1.38Å | |
| C04 | C03 | sing | 1.47Å | 1.45Å | |
| N01 | C03 | sing | 1.32Å | 1.42Å | |
| N01 | C01 | sing | 1.40Å | 1.41Å | |
| C03 | O02 | doub | 1.22Å | 1.21Å | |
| C12 | C05 | sing | 1.51Å | 1.49Å | |
| C01 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| O03 | H1 | sing | 0.97Å | 0.95Å | |
| O04 | H2 | sing | 0.97Å | 0.95Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C11 | C22 | 109.0° | 109.5° |
| O03 | C11 | C13 | 108.8° | 109.5° |
| C11 | O03 | H1 | 109.5° | 113.9° |
| O03 | C11 | H8 | 111.2° | 109.5° |
| O04 | C22 | C11 | 108.3° | 109.5° |
| C22 | O04 | H2 | 109.5° | 114.0° |
| O04 | C22 | H21 | 109.7° | 109.4° |
| O04 | C22 | H22 | 109.8° | 109.5° |
| C22 | C11 | C13 | 110.1° | 109.4° |
| C22 | C11 | H8 | 108.9° | 109.4° |
| C11 | C22 | H21 | 109.8° | 109.5° |
| C11 | C22 | H22 | 109.8° | 109.5° |
| C11 | C13 | O01 | 114.2° | 109.4° |
| C13 | C11 | H8 | 108.9° | 109.5° |
| C11 | C13 | H12 | 108.3° | 109.5° |
| C11 | C13 | H13 | 108.3° | 109.4° |
| CL01 | C20 | C16 | 117.7° | 120.0° |
| CL01 | C20 | C17 | 119.1° | 119.9° |
| C13 | O01 | C16 | 118.6° | 117.0° |
| O01 | C13 | H12 | 108.3° | 109.5° |
| O01 | C13 | H13 | 108.3° | 109.4° |
| O01 | C16 | C20 | 123.3° | 119.9° |
| O01 | C16 | C21 | 120.9° | 119.9° |
| C16 | C20 | C17 | 123.1° | 120.1° |
| C20 | C16 | C21 | 115.8° | 120.2° |
| C20 | C17 | C08 | 121.2° | 119.9° |
| C20 | C17 | H17 | 119.4° | 120.1° |
| C16 | C21 | C18 | 121.3° | 120.2° |
| C16 | C21 | H20 | 119.4° | 119.9° |
| C17 | C08 | C18 | 115.5° | 119.8° |
| C17 | C08 | C07 | 126.7° | 120.1° |
| C08 | C17 | H17 | 119.4° | 120.1° |
| C09 | C14 | C23 | 113.2° | 109.5° |
| C14 | C09 | N02 | 110.3° | 109.5° |
| C14 | C09 | H5 | 109.3° | 109.5° |
| C14 | C09 | H6 | 109.3° | 109.5° |
| C09 | C14 | H14 | 108.5° | 109.5° |
| C09 | C14 | H15 | 108.5° | 109.5° |
| C23 | C14 | H14 | 108.5° | 109.4° |
| C23 | C14 | H15 | 108.5° | 109.4° |
| C14 | C23 | H23 | 109.5° | 109.4° |
| C14 | C23 | H24 | 109.5° | 109.5° |
| C14 | C23 | H25 | 109.5° | 109.4° |
| C21 | C18 | C08 | 123.0° | 119.8° |
| C21 | C18 | H18 | 118.5° | 120.1° |
| C18 | C21 | H20 | 119.3° | 119.9° |
| C09 | N02 | C02 | 122.2° | 120.0° |
| N02 | C09 | H5 | 109.2° | 109.4° |
| N02 | C09 | H6 | 109.3° | 109.5° |
| C18 | C08 | C07 | 117.8° | 120.0° |
| C08 | C18 | H18 | 118.5° | 120.1° |
| C08 | C07 | C04 | 131.7° | 120.0° |
| C08 | C07 | H4 | 114.1° | 119.9° |
| C02 | S01 | C04 | 93.9° | 94.8° |
| S01 | C02 | N02 | 124.9° | 126.7° |
| S01 | C02 | N01 | 109.3° | 106.7° |
| S01 | C04 | C07 | 128.9° | 127.7° |
| S01 | C04 | C03 | 107.3° | 104.6° |
| N02 | C02 | N01 | 125.8° | 126.7° |
| C07 | C04 | C03 | 123.8° | 127.7° |
| C04 | C07 | H4 | 114.2° | 120.1° |
| C02 | N01 | C03 | 113.7° | 118.6° |
| C02 | N01 | C01 | 118.1° | 120.7° |
| C04 | C03 | N01 | 115.8° | 115.3° |
| C04 | C03 | O02 | 122.7° | 122.4° |
| C03 | N01 | C01 | 128.2° | 120.7° |
| N01 | C03 | O02 | 121.5° | 122.3° |
| N01 | C01 | C05 | 119.3° | 120.1° |
| N01 | C01 | C06 | 119.9° | 120.0° |
| C12 | C05 | C01 | 121.3° | 120.0° |
| C12 | C05 | C10 | 120.6° | 120.1° |
| C05 | C12 | H9 | 109.5° | 109.5° |
| C05 | C12 | H10 | 109.5° | 109.5° |
| C05 | C12 | H11 | 109.5° | 109.5° |
| C05 | C01 | C06 | 120.8° | 119.9° |
| C01 | C05 | C10 | 118.1° | 119.9° |
| C01 | C06 | C15 | 120.5° | 119.9° |
| C01 | C06 | H3 | 119.8° | 120.0° |
| C05 | C10 | C19 | 121.5° | 120.1° |
| C05 | C10 | H7 | 119.2° | 120.0° |
| C06 | C15 | C19 | 119.7° | 120.1° |
| C15 | C06 | H3 | 119.8° | 120.1° |
| C06 | C15 | H16 | 120.2° | 119.9° |
| C10 | C19 | C15 | 119.4° | 120.1° |
| C19 | C10 | H7 | 119.2° | 119.9° |
| C10 | C19 | H19 | 120.3° | 119.9° |
| C19 | C15 | H16 | 120.2° | 120.0° |
| C15 | C19 | H19 | 120.3° | 120.0° |
| H5 | C09 | H6 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.4° | 109.4° |
| H9 | C12 | H11 | 109.4° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.4° |
| H12 | C13 | H13 | 109.4° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H21 | C22 | H22 | 109.5° | 109.5° |
| H23 | C23 | H24 | 109.5° | 109.5° |
| H23 | C23 | H25 | 109.5° | 109.5° |
| H24 | C23 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C11 | C22 | O04 | 93.0° | 65.0° |
| O03 | C11 | C22 | C13 | 119.2° | 120.1° |
| O03 | C11 | C22 | H8 | 121.4° | 120.0° |
| O03 | C11 | C13 | H8 | 121.3° | 120.1° |
| O03 | C11 | C13 | O01 | 44.8° | 65.0° |
| O03 | C11 | C13 | H12 | 75.9° | 175.0° |
| O03 | C11 | C13 | H13 | 165.5° | 54.9° |
| O03 | C11 | C22 | H21 | 26.8° | 55.0° |
| O03 | C11 | C22 | H22 | 147.2° | 175.0° |
| O04 | C22 | C11 | H21 | 119.8° | 120.0° |
| O04 | C22 | C11 | H22 | 119.8° | 120.0° |
| O04 | C22 | C11 | C13 | 147.8° | 175.0° |
| O04 | C22 | C11 | H8 | 28.5° | 55.0° |
| O04 | C22 | H21 | H22 | 120.5° | 120.0° |
| C22 | C11 | C13 | H8 | 119.4° | 119.9° |
| C22 | C11 | C13 | O01 | 164.1° | 175.0° |
| C22 | C11 | O03 | H1 | 180.0° | 60.0° |
| C11 | C22 | O04 | H2 | 180.0° | 180.0° |
| C22 | C11 | C13 | H12 | 43.5° | 55.0° |
| C22 | C11 | C13 | H13 | 75.1° | 65.1° |
| C11 | C22 | H21 | H22 | 120.5° | 120.0° |
| C11 | C13 | O01 | H12 | 120.7° | 120.0° |
| C11 | C13 | O01 | H13 | 120.7° | 119.9° |
| C11 | C13 | O01 | C16 | 163.1° | 180.0° |
| C13 | C11 | O03 | H1 | 60.0° | 60.0° |
| C11 | C13 | H12 | H13 | 117.9° | 120.0° |
| C13 | C11 | C22 | H21 | 92.4° | 65.0° |
| C13 | C11 | C22 | H22 | 28.0° | 55.0° |
| CL01 | C20 | C16 | O01 | 0.2° | 0.3° |
| CL01 | C20 | C16 | C17 | 180.0° | 179.9° |
| CL01 | C20 | C16 | C21 | 180.0° | 179.8° |
| CL01 | C20 | C17 | C08 | 179.6° | 180.0° |
| CL01 | C20 | C17 | H17 | 0.4° | 0.1° |
| C13 | O01 | C16 | C20 | 142.4° | 179.5° |
| C13 | O01 | C16 | C21 | 37.8° | 0.0° |
| O01 | C13 | C11 | H8 | 76.5° | 55.1° |
| O01 | C13 | H12 | H13 | 117.8° | 120.0° |
| O01 | C16 | C20 | C21 | 179.8° | 179.4° |
| O01 | C16 | C20 | C17 | 179.8° | 179.8° |
| O01 | C16 | C21 | C18 | 179.8° | 180.0° |
| C16 | O01 | C13 | H12 | 76.2° | 60.0° |
| C16 | O01 | C13 | H13 | 42.4° | 60.1° |
| O01 | C16 | C21 | H20 | 0.2° | 0.5° |
| C16 | C20 | C17 | C08 | 0.5° | 0.1° |
| C20 | C16 | C21 | C18 | 0.0° | 0.5° |
| C16 | C20 | C17 | H17 | 179.5° | 180.0° |
| C20 | C16 | C21 | H20 | 180.0° | 180.0° |
| C17 | C20 | C16 | C21 | 0.0° | 0.3° |
| C20 | C17 | C08 | H17 | 180.0° | 180.0° |
| C20 | C17 | C08 | C18 | 0.9° | 0.0° |
| C20 | C17 | C08 | C07 | 179.4° | 179.8° |
| C16 | C21 | C18 | H20 | 180.0° | 179.5° |
| C16 | C21 | C18 | C08 | 0.5° | 0.5° |
| C16 | C21 | C18 | H18 | 179.5° | 179.4° |
| C17 | C08 | C18 | C21 | 0.9° | 0.2° |
| C17 | C08 | C18 | C07 | 178.6° | 179.7° |
| C17 | C08 | C07 | C04 | 21.7° | 156.7° |
| C17 | C08 | C07 | H4 | 158.3° | 23.2° |
| C17 | C08 | C18 | H18 | 179.1° | 179.7° |
| C09 | C14 | C23 | H14 | 120.5° | 120.0° |
| C09 | C14 | C23 | H15 | 120.5° | 120.1° |
| C14 | C09 | N02 | H5 | 120.1° | 120.0° |
| C14 | C09 | N02 | H6 | 120.2° | 120.1° |
| C14 | C09 | N02 | C02 | 97.4° | 115.0° |
| C14 | C09 | H5 | H6 | 119.6° | 120.0° |
| C09 | C14 | H14 | H15 | 118.3° | 120.1° |
| C09 | C14 | C23 | H23 | 180.0° | 60.0° |
| C09 | C14 | C23 | H24 | 60.0° | 60.0° |
| C09 | C14 | C23 | H25 | 60.0° | 180.0° |
| C23 | C14 | C09 | N02 | 18.1° | 180.0° |
| C23 | C14 | C09 | H5 | 138.2° | 60.0° |
| C23 | C14 | C09 | H6 | 102.0° | 59.9° |
| C23 | C14 | H14 | H15 | 118.3° | 119.9° |
| C14 | C23 | H23 | H24 | 120.0° | 120.0° |
| C14 | C23 | H23 | H25 | 120.0° | 119.9° |
| C14 | C23 | H24 | H25 | 120.0° | 120.0° |
| C21 | C18 | C08 | H18 | 180.0° | 179.9° |
| C21 | C18 | C08 | C07 | 179.5° | 180.0° |
| C09 | N02 | C02 | S01 | 0.3° | 0.1° |
| C09 | N02 | C02 | N01 | 179.4° | 180.0° |
| N02 | C09 | H5 | H6 | 119.6° | 120.0° |
| N02 | C09 | C14 | H14 | 138.6° | 60.0° |
| N02 | C09 | C14 | H15 | 102.4° | 60.0° |
| C18 | C08 | C07 | C04 | 156.8° | 23.0° |
| C18 | C08 | C07 | H4 | 23.2° | 157.1° |
| C18 | C08 | C17 | H17 | 179.1° | 180.0° |
| C08 | C18 | C21 | H20 | 179.5° | 180.0° |
| C08 | C07 | C04 | S01 | 2.2° | 7.1° |
| C08 | C07 | C04 | H4 | 180.0° | 179.9° |
| C08 | C07 | C04 | C03 | 178.5° | 172.9° |
| C07 | C08 | C17 | H17 | 0.6° | 0.3° |
| C07 | C08 | C18 | H18 | 0.4° | 0.0° |
| S01 | C02 | N02 | N01 | 179.7° | 179.9° |
| C02 | S01 | C04 | C07 | 179.5° | 180.0° |
| C02 | S01 | C04 | C03 | 0.1° | 0.0° |
| S01 | C02 | N01 | C03 | 0.5° | 0.1° |
| S01 | C02 | N01 | C01 | 179.8° | 180.0° |
| C04 | S01 | C02 | N02 | 179.9° | 180.0° |
| S01 | C04 | C07 | C03 | 179.3° | 180.0° |
| C04 | S01 | C02 | N01 | 0.3° | 0.0° |
| S01 | C04 | C03 | N01 | 0.1° | 0.0° |
| S01 | C04 | C03 | O02 | 179.7° | 180.0° |
| S01 | C04 | C07 | H4 | 177.8° | 172.9° |
| N02 | C02 | N01 | C03 | 179.8° | 180.0° |
| N02 | C02 | N01 | C01 | 0.5° | 0.1° |
| C02 | N02 | C09 | H5 | 142.4° | 125.0° |
| C02 | N02 | C09 | H6 | 22.7° | 5.0° |
| C07 | C04 | C03 | N01 | 179.3° | 180.0° |
| C07 | C04 | C03 | O02 | 0.3° | 0.0° |
| C02 | N01 | C03 | C04 | 0.4° | 0.0° |
| C02 | N01 | C03 | C01 | 179.3° | 179.9° |
| C02 | N01 | C03 | O02 | 180.0° | 180.0° |
| C02 | N01 | C01 | C05 | 71.3° | 89.9° |
| C02 | N01 | C01 | C06 | 108.6° | 90.3° |
| C04 | C03 | N01 | O02 | 179.6° | 179.9° |
| C04 | C03 | N01 | C01 | 179.6° | 180.0° |
| C03 | C04 | C07 | H4 | 1.5° | 7.1° |
| C03 | N01 | C01 | C05 | 107.9° | 90.0° |
| C03 | N01 | C01 | C06 | 72.2° | 89.7° |
| C01 | N01 | C03 | O02 | 0.7° | 0.1° |
| N01 | C01 | C05 | C12 | 0.1° | 0.0° |
| N01 | C01 | C05 | C06 | 179.9° | 179.7° |
| N01 | C01 | C05 | C10 | 179.9° | 179.9° |
| N01 | C01 | C06 | C15 | 179.9° | 180.0° |
| N01 | C01 | C06 | H3 | 0.1° | 0.0° |
| C12 | C05 | C01 | C10 | 179.9° | 179.9° |
| C12 | C05 | C01 | C06 | 180.0° | 179.8° |
| C12 | C05 | C10 | C19 | 180.0° | 180.0° |
| C12 | C05 | C10 | H7 | 0.0° | 0.1° |
| C05 | C12 | H9 | H10 | 120.0° | 120.0° |
| C05 | C12 | H9 | H11 | 120.0° | 120.1° |
| C05 | C12 | H10 | H11 | 120.0° | 120.0° |
| C05 | C01 | C06 | C15 | 0.2° | 0.3° |
| C01 | C05 | C10 | C19 | 0.1° | 0.1° |
| C05 | C01 | C06 | H3 | 179.8° | 179.7° |
| C01 | C05 | C10 | H7 | 179.9° | 180.0° |
| C01 | C05 | C12 | H9 | 89.9° | 90.0° |
| C01 | C05 | C12 | H10 | 150.1° | 150.0° |
| C01 | C05 | C12 | H11 | 30.1° | 30.0° |
| C06 | C01 | C05 | C10 | 0.2° | 0.3° |
| C01 | C06 | C15 | H3 | 180.0° | 179.9° |
| C01 | C06 | C15 | C19 | 0.2° | 0.0° |
| C01 | C06 | C15 | H16 | 179.9° | 180.0° |
| C05 | C10 | C19 | H7 | 180.0° | 180.0° |
| C05 | C10 | C19 | C15 | 0.1° | 0.3° |
| C10 | C05 | C12 | H9 | 89.9° | 90.1° |
| C10 | C05 | C12 | H10 | 30.1° | 29.9° |
| C10 | C05 | C12 | H11 | 150.1° | 149.9° |
| C05 | C10 | C19 | H19 | 179.9° | 179.9° |
| C06 | C15 | C19 | C10 | 0.1° | 0.3° |
| C06 | C15 | C19 | H16 | 180.0° | 180.0° |
| C06 | C15 | C19 | H19 | 179.9° | 180.0° |
| C10 | C19 | C15 | H19 | 180.0° | 179.7° |
| C10 | C19 | C15 | H16 | 179.9° | 179.7° |
| C19 | C15 | C06 | H3 | 179.9° | 180.0° |
| C15 | C19 | C10 | H7 | 179.9° | 179.7° |
| H1 | O03 | C11 | H8 | 59.9° | 180.0° |
| H2 | O04 | C22 | H21 | 60.1° | 60.0° |
| H2 | O04 | C22 | H22 | 60.2° | 60.0° |
| H3 | C06 | C15 | H16 | 0.1° | 0.1° |
| H5 | C09 | C14 | H14 | 101.2° | 180.0° |
| H5 | C09 | C14 | H15 | 17.7° | 59.9° |
| H6 | C09 | C14 | H14 | 18.5° | 60.0° |
| H6 | C09 | C14 | H15 | 137.4° | 179.9° |
| H7 | C10 | C19 | H19 | 0.1° | 0.0° |
| H8 | C11 | C13 | H12 | 162.8° | 64.9° |
| H8 | C11 | C13 | H13 | 44.2° | 175.0° |
| H8 | C11 | C22 | H21 | 148.3° | 175.0° |
| H8 | C11 | C22 | H22 | 91.4° | 65.0° |
| H9 | C12 | H10 | H11 | 120.0° | 120.0° |
| H14 | C14 | C23 | H23 | 59.5° | 180.0° |
| H14 | C14 | C23 | H24 | 179.5° | 60.0° |
| H14 | C14 | C23 | H25 | 60.5° | 60.0° |
| H15 | C14 | C23 | H23 | 59.5° | 60.0° |
| H15 | C14 | C23 | H24 | 60.6° | 180.0° |
| H15 | C14 | C23 | H25 | 179.5° | 59.9° |
| H16 | C15 | C19 | H19 | 0.1° | 0.0° |
| H18 | C18 | C21 | H20 | 0.5° | 0.1° |
| H23 | C23 | H24 | H25 | 120.0° | 120.0° |
