EW0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | O4 | sing | 1.43Å | 1.41Å | |
| O4 | C20 | sing | 1.36Å | 1.41Å | |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | S1 | sing | 1.76Å | 1.80Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | O5 | sing | 1.43Å | 1.40Å | |
| C6 | O5 | sing | 1.36Å | 1.39Å | |
| C6 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.40Å | 1.45Å | |
| S1 | O2 | doub | 1.42Å | 1.45Å | |
| S1 | N3 | sing | 1.66Å | 1.68Å | |
| S1 | O3 | doub | 1.42Å | 1.46Å | |
| N3 | C16 | sing | 1.35Å | 1.44Å | |
| N1 | C7 | sing | 1.39Å | 1.45Å | |
| C14 | C13 | doub | 1.36Å | 1.33Å | Aromatic |
| C14 | C12 | sing | 1.41Å | 1.44Å | Aromatic |
| C16 | O1 | doub | 1.22Å | 1.19Å | |
| C16 | C13 | sing | 1.47Å | 1.51Å | |
| C7 | C12 | doub | 1.41Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | N2 | sing | 1.38Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.44Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| N2 | C11 | sing | 1.38Å | 1.44Å | Aromatic |
| N2 | C15 | sing | 1.46Å | 1.45Å | |
| C11 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | CL1 | sing | 1.74Å | 1.79Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | O4 | C20 | 117.4° | 117.0° |
| O4 | C23 | H18 | 109.5° | 109.5° |
| O4 | C23 | H19 | 109.4° | 109.5° |
| O4 | C23 | H20 | 109.5° | 109.4° |
| O4 | C20 | C19 | 121.8° | 120.0° |
| O4 | C20 | C21 | 118.9° | 120.1° |
| C20 | C19 | C18 | 119.7° | 120.0° |
| C19 | C20 | C21 | 119.2° | 119.9° |
| C20 | C19 | H17 | 120.1° | 120.0° |
| C19 | C18 | C17 | 120.2° | 120.0° |
| C19 | C18 | H16 | 119.9° | 120.0° |
| C18 | C19 | H17 | 120.1° | 120.0° |
| C20 | C21 | C22 | 121.1° | 119.9° |
| C20 | C21 | H4 | 119.5° | 120.1° |
| C18 | C17 | C22 | 120.8° | 120.1° |
| C18 | C17 | S1 | 120.2° | 120.0° |
| C17 | C18 | H16 | 119.9° | 120.0° |
| C21 | C22 | C17 | 118.9° | 120.1° |
| C22 | C21 | H4 | 119.5° | 120.0° |
| C21 | C22 | H5 | 120.5° | 120.0° |
| C22 | C17 | S1 | 119.0° | 119.9° |
| C17 | C22 | H5 | 120.5° | 119.9° |
| C17 | S1 | O2 | 111.7° | 106.4° |
| C17 | S1 | N3 | 112.2° | 107.2° |
| C17 | S1 | O3 | 112.0° | 106.4° |
| C5 | C4 | C3 | 120.2° | 120.2° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C5 | C4 | H11 | 119.9° | 119.9° |
| C4 | C5 | H12 | 120.3° | 120.0° |
| C4 | C3 | C2 | 120.2° | 120.0° |
| C4 | C3 | H10 | 119.9° | 120.0° |
| C3 | C4 | H11 | 119.9° | 119.9° |
| C5 | C6 | O5 | 122.0° | 120.0° |
| C5 | C6 | C1 | 120.0° | 120.0° |
| C6 | C5 | H12 | 120.3° | 120.0° |
| C3 | C2 | C1 | 119.0° | 119.9° |
| C3 | C2 | N1 | 124.9° | 120.1° |
| C2 | C3 | H10 | 119.9° | 120.0° |
| C24 | O5 | C6 | 112.7° | 117.0° |
| O5 | C24 | H6 | 109.5° | 109.5° |
| O5 | C24 | H7 | 109.5° | 109.5° |
| O5 | C24 | H8 | 109.5° | 109.4° |
| O5 | C6 | C1 | 118.0° | 120.0° |
| C6 | C1 | C2 | 121.1° | 119.9° |
| C6 | C1 | H9 | 119.5° | 120.0° |
| C1 | C2 | N1 | 116.1° | 120.1° |
| C2 | C1 | H9 | 119.4° | 120.0° |
| C2 | N1 | C7 | 128.9° | 120.0° |
| C2 | N1 | H21 | 115.6° | 120.0° |
| O2 | S1 | N3 | 108.8° | 106.4° |
| O2 | S1 | O3 | 102.4° | 123.2° |
| N3 | S1 | O3 | 109.2° | 106.4° |
| S1 | N3 | C16 | 114.7° | 120.0° |
| S1 | N3 | H22 | 122.7° | 120.0° |
| N3 | C16 | O1 | 119.9° | 120.0° |
| N3 | C16 | C13 | 116.2° | 120.0° |
| C16 | N3 | H22 | 122.7° | 120.0° |
| N1 | C7 | C12 | 117.1° | 120.2° |
| N1 | C7 | C8 | 123.3° | 120.2° |
| C7 | N1 | H21 | 115.6° | 120.0° |
| C13 | C14 | C12 | 112.0° | 107.8° |
| C14 | C13 | C16 | 124.3° | 125.4° |
| C14 | C13 | N2 | 107.7° | 109.1° |
| C13 | C14 | H15 | 124.0° | 126.2° |
| C14 | C12 | C7 | 133.1° | 133.3° |
| C14 | C12 | C11 | 104.5° | 107.0° |
| C12 | C14 | H15 | 124.0° | 126.1° |
| O1 | C16 | C13 | 123.8° | 120.0° |
| C16 | C13 | N2 | 128.0° | 125.4° |
| C12 | C7 | C8 | 119.5° | 119.6° |
| C7 | C12 | C11 | 122.4° | 119.6° |
| C7 | C8 | C9 | 119.3° | 120.4° |
| C7 | C8 | H13 | 120.3° | 119.8° |
| C13 | N2 | C11 | 111.6° | 108.7° |
| C13 | N2 | C15 | 124.2° | 125.7° |
| C12 | C11 | N2 | 104.2° | 107.4° |
| C12 | C11 | C10 | 119.0° | 119.6° |
| C8 | C9 | C10 | 121.3° | 120.7° |
| C9 | C8 | H13 | 120.3° | 119.8° |
| C8 | C9 | H14 | 119.4° | 119.7° |
| C11 | N2 | C15 | 124.1° | 125.6° |
| N2 | C11 | C10 | 136.9° | 133.0° |
| N2 | C15 | H1 | 109.5° | 109.5° |
| N2 | C15 | H2 | 109.5° | 109.5° |
| N2 | C15 | H3 | 109.5° | 109.5° |
| C11 | C10 | C9 | 118.5° | 120.1° |
| C11 | C10 | CL1 | 120.2° | 119.9° |
| C9 | C10 | CL1 | 121.3° | 120.0° |
| C10 | C9 | H14 | 119.4° | 119.6° |
| H1 | C15 | H2 | 109.5° | 109.4° |
| H1 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.4° | 109.4° |
| H6 | C24 | H7 | 109.4° | 109.5° |
| H6 | C24 | H8 | 109.5° | 109.5° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.5° | 109.5° |
| H18 | C23 | H20 | 109.5° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | O4 | C20 | C19 | 2.6° | 0.6° |
| C23 | O4 | C20 | C21 | 177.3° | 180.0° |
| O4 | C23 | H18 | H19 | 120.0° | 120.0° |
| O4 | C23 | H18 | H20 | 120.0° | 120.0° |
| O4 | C23 | H19 | H20 | 120.0° | 119.9° |
| O4 | C20 | C19 | C21 | 179.9° | 179.5° |
| O4 | C20 | C19 | C18 | 179.9° | 179.7° |
| O4 | C20 | C21 | C22 | 179.4° | 180.0° |
| O4 | C20 | C21 | H4 | 0.6° | 0.6° |
| O4 | C20 | C19 | H17 | 0.1° | 0.6° |
| C20 | O4 | C23 | H18 | 180.0° | 60.0° |
| C20 | O4 | C23 | H19 | 60.0° | 60.0° |
| C20 | O4 | C23 | H20 | 60.0° | 180.0° |
| C20 | C19 | C18 | H17 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.3° | 0.0° |
| C19 | C20 | C21 | C22 | 0.5° | 0.5° |
| C19 | C20 | C21 | H4 | 179.5° | 180.0° |
| C20 | C19 | C18 | H16 | 179.7° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.3° |
| C19 | C18 | C17 | H16 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 0.2° | 0.1° |
| C19 | C18 | C17 | S1 | 179.5° | 179.7° |
| C20 | C21 | C22 | H4 | 180.0° | 179.4° |
| C20 | C21 | C22 | C17 | 0.6° | 0.6° |
| C20 | C21 | C22 | H5 | 179.4° | 179.5° |
| C21 | C20 | C19 | H17 | 180.0° | 180.0° |
| C18 | C17 | C22 | C21 | 0.3° | 0.3° |
| C18 | C17 | C22 | S1 | 179.7° | 179.7° |
| C18 | C17 | S1 | O2 | 38.5° | 23.2° |
| C18 | C17 | S1 | N3 | 84.0° | 90.3° |
| C18 | C17 | S1 | O3 | 152.8° | 156.1° |
| C18 | C17 | C22 | H5 | 179.7° | 179.7° |
| C17 | C18 | C19 | H17 | 179.6° | 179.7° |
| C21 | C22 | C17 | H5 | 180.0° | 179.9° |
| C21 | C22 | C17 | S1 | 180.0° | 180.0° |
| C22 | C17 | S1 | O2 | 141.2° | 156.5° |
| C22 | C17 | S1 | N3 | 96.4° | 90.1° |
| C22 | C17 | S1 | O3 | 26.9° | 23.5° |
| C17 | C22 | C21 | H4 | 179.4° | 180.0° |
| C22 | C17 | C18 | H16 | 179.8° | 180.0° |
| C17 | S1 | O2 | N3 | 124.4° | 114.1° |
| C17 | S1 | O2 | O3 | 120.1° | 123.0° |
| C17 | S1 | N3 | O3 | 124.8° | 113.6° |
| C17 | S1 | N3 | C16 | 74.3° | 65.0° |
| S1 | C17 | C22 | H5 | 0.0° | 0.1° |
| S1 | C17 | C18 | H16 | 0.5° | 0.3° |
| C17 | S1 | N3 | H22 | 105.7° | 115.0° |
| C5 | C4 | C3 | H11 | 180.0° | 179.7° |
| C4 | C5 | C6 | H12 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.6° | 0.0° |
| C4 | C5 | C6 | O5 | 179.8° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.6° |
| C5 | C4 | C3 | H10 | 179.4° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C4 | C3 | C2 | H10 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.9° | 0.0° |
| C4 | C3 | C2 | N1 | 179.1° | 180.0° |
| C3 | C4 | C5 | H12 | 179.7° | 180.0° |
| C5 | C6 | O5 | C24 | 132.5° | 0.0° |
| C5 | C6 | O5 | C1 | 179.7° | 179.4° |
| C5 | C6 | C1 | C2 | 0.4° | 0.6° |
| C5 | C6 | C1 | H9 | 179.6° | 179.7° |
| C6 | C5 | C4 | H11 | 179.8° | 180.0° |
| C3 | C2 | C1 | C6 | 0.7° | 0.2° |
| C3 | C2 | C1 | N1 | 178.4° | 180.0° |
| C3 | C2 | N1 | C7 | 30.6° | 40.0° |
| C3 | C2 | C1 | H9 | 179.3° | 180.0° |
| C2 | C3 | C4 | H11 | 179.4° | 179.7° |
| C3 | C2 | N1 | H21 | 149.4° | 140.0° |
| C24 | O5 | C6 | C1 | 47.2° | 179.4° |
| O5 | C24 | H6 | H7 | 120.0° | 120.0° |
| O5 | C24 | H6 | H8 | 120.0° | 120.0° |
| O5 | C24 | H7 | H8 | 120.0° | 120.0° |
| O5 | C6 | C1 | C2 | 179.9° | 180.0° |
| C6 | O5 | C24 | H6 | 180.0° | 60.0° |
| C6 | O5 | C24 | H7 | 60.0° | 60.0° |
| C6 | O5 | C24 | H8 | 60.0° | 180.0° |
| O5 | C6 | C1 | H9 | 0.1° | 0.3° |
| O5 | C6 | C5 | H12 | 0.2° | 0.3° |
| C6 | C1 | C2 | H9 | 180.0° | 179.7° |
| C6 | C1 | C2 | N1 | 179.1° | 179.8° |
| C1 | C6 | C5 | H12 | 179.8° | 179.7° |
| C1 | C2 | N1 | C7 | 151.1° | 140.0° |
| C1 | C2 | C3 | H10 | 179.1° | 180.0° |
| C1 | C2 | N1 | H21 | 28.8° | 40.0° |
| C2 | N1 | C7 | H21 | 180.0° | 180.0° |
| C2 | N1 | C7 | C12 | 162.9° | 172.0° |
| C2 | N1 | C7 | C8 | 18.7° | 7.7° |
| N1 | C2 | C1 | H9 | 0.9° | 0.0° |
| N1 | C2 | C3 | H10 | 0.9° | 0.0° |
| O2 | S1 | N3 | O3 | 111.1° | 132.9° |
| O2 | S1 | N3 | C16 | 161.6° | 48.5° |
| O2 | S1 | N3 | H22 | 18.4° | 131.5° |
| S1 | N3 | C16 | H22 | 180.0° | 179.9° |
| S1 | N3 | C16 | O1 | 2.1° | 4.2° |
| S1 | N3 | C16 | C13 | 179.2° | 175.8° |
| O3 | S1 | N3 | C16 | 50.5° | 178.5° |
| O3 | S1 | N3 | H22 | 129.5° | 1.4° |
| N3 | C16 | C13 | C14 | 7.6° | 5.2° |
| N3 | C16 | O1 | C13 | 178.7° | 180.0° |
| N3 | C16 | C13 | N2 | 171.6° | 174.9° |
| N1 | C7 | C12 | C14 | 1.6° | 0.2° |
| N1 | C7 | C12 | C8 | 178.4° | 179.8° |
| N1 | C7 | C12 | C11 | 179.4° | 180.0° |
| N1 | C7 | C8 | C9 | 178.7° | 180.0° |
| N1 | C7 | C8 | H13 | 1.3° | 0.2° |
| C13 | C14 | C12 | H15 | 180.0° | 179.9° |
| C14 | C13 | C16 | O1 | 171.2° | 174.8° |
| C14 | C13 | C16 | N2 | 179.2° | 180.0° |
| C13 | C14 | C12 | C7 | 178.9° | 179.9° |
| C13 | C14 | C12 | C11 | 0.2° | 0.2° |
| C14 | C13 | N2 | C11 | 0.8° | 0.0° |
| C14 | C13 | N2 | C15 | 179.9° | 179.9° |
| C12 | C14 | C13 | C16 | 179.9° | 179.8° |
| C14 | C12 | C7 | C11 | 179.0° | 179.7° |
| C14 | C12 | C7 | C8 | 180.0° | 180.0° |
| C12 | C14 | C13 | N2 | 0.6° | 0.1° |
| C14 | C12 | C11 | N2 | 0.2° | 0.2° |
| C14 | C12 | C11 | C10 | 180.0° | 179.9° |
| O1 | C16 | C13 | N2 | 9.6° | 5.1° |
| O1 | C16 | N3 | H22 | 178.0° | 175.9° |
| C16 | C13 | N2 | C11 | 179.9° | 179.9° |
| C16 | C13 | N2 | C15 | 0.6° | 0.0° |
| C16 | C13 | C14 | H15 | 0.0° | 0.1° |
| C13 | C16 | N3 | H22 | 0.8° | 4.1° |
| C12 | C7 | C8 | C9 | 0.4° | 0.3° |
| C7 | C12 | C11 | N2 | 179.4° | 180.0° |
| C7 | C12 | C11 | C10 | 0.8° | 0.1° |
| C12 | C7 | C8 | H13 | 179.6° | 179.9° |
| C7 | C12 | C14 | H15 | 1.1° | 0.1° |
| C12 | C7 | N1 | H21 | 17.1° | 8.0° |
| C8 | C7 | C12 | C11 | 1.0° | 0.3° |
| C7 | C8 | C9 | H13 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C7 | C8 | C9 | H14 | 179.6° | 180.0° |
| C8 | C7 | N1 | H21 | 161.2° | 172.3° |
| C13 | N2 | C11 | C12 | 0.6° | 0.1° |
| C13 | N2 | C11 | C15 | 179.4° | 179.9° |
| C13 | N2 | C11 | C10 | 179.7° | 179.9° |
| C13 | N2 | C15 | H1 | 180.0° | 94.4° |
| C13 | N2 | C15 | H2 | 60.0° | 145.5° |
| C13 | N2 | C15 | H3 | 60.0° | 25.6° |
| N2 | C13 | C14 | H15 | 179.4° | 179.9° |
| C12 | C11 | N2 | C10 | 179.7° | 180.0° |
| C12 | C11 | N2 | C15 | 180.0° | 179.8° |
| C12 | C11 | C10 | C9 | 0.1° | 0.2° |
| C12 | C11 | C10 | CL1 | 180.0° | 179.9° |
| C11 | C12 | C14 | H15 | 179.7° | 179.9° |
| C8 | C9 | C10 | C11 | 0.6° | 0.2° |
| C8 | C9 | C10 | H14 | 180.0° | 180.0° |
| C8 | C9 | C10 | CL1 | 179.4° | 180.0° |
| N2 | C11 | C10 | C9 | 179.7° | 179.8° |
| N2 | C11 | C10 | CL1 | 0.3° | 0.0° |
| C11 | N2 | C15 | H1 | 0.7° | 85.5° |
| C11 | N2 | C15 | H2 | 120.7° | 34.6° |
| C11 | N2 | C15 | H3 | 119.3° | 154.5° |
| C15 | N2 | C11 | C10 | 0.3° | 0.1° |
| N2 | C15 | H1 | H2 | 120.0° | 120.0° |
| N2 | C15 | H1 | H3 | 120.0° | 120.0° |
| N2 | C15 | H2 | H3 | 120.0° | 120.0° |
| C11 | C10 | C9 | CL1 | 179.9° | 179.8° |
| C11 | C10 | C9 | H14 | 179.4° | 179.8° |
| C10 | C9 | C8 | H13 | 179.6° | 179.8° |
| CL1 | C10 | C9 | H14 | 0.6° | 0.0° |
| H1 | C15 | H2 | H3 | 120.0° | 119.9° |
| H4 | C21 | C22 | H5 | 0.6° | 0.1° |
| H6 | C24 | H7 | H8 | 120.0° | 120.0° |
| H10 | C3 | C4 | H11 | 0.6° | 0.2° |
| H11 | C4 | C5 | H12 | 0.3° | 0.3° |
| H13 | C8 | C9 | H14 | 0.4° | 0.2° |
| H16 | C18 | C19 | H17 | 0.3° | 0.3° |
| H18 | C23 | H19 | H20 | 120.0° | 120.0° |
