2WY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | S1 | doub | 1.42Å | 1.49Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C21 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| O4 | S1 | doub | 1.42Å | 1.50Å | |
| S1 | C16 | sing | 1.76Å | 1.81Å | |
| S1 | N1 | sing | 1.66Å | 1.71Å | |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | O3 | sing | 1.36Å | 1.40Å | |
| C19 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| O3 | C24 | sing | 1.43Å | 1.49Å | |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | O2 | sing | 1.36Å | 1.38Å | |
| N1 | C9 | sing | 1.46Å | 1.52Å | |
| O2 | C23 | sing | 1.43Å | 1.46Å | |
| C24 | C22 | sing | 1.52Å | 1.57Å | |
| C7 | C1 | sing | 1.47Å | 1.34Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.32Å | Aromatic |
| C22 | C23 | sing | 1.52Å | 1.57Å | |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| C9 | C10 | sing | 1.51Å | 1.55Å | |
| C1 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | O1 | sing | 1.34Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.44Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | O1 | sing | 1.35Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | S1 | O4 | 110.4° | 123.2° |
| O5 | S1 | C16 | 109.4° | 106.4° |
| O5 | S1 | N1 | 103.4° | 106.4° |
| C21 | C20 | C16 | 121.1° | 120.2° |
| C20 | C21 | C19 | 118.2° | 119.7° |
| C20 | C21 | H20 | 120.9° | 120.2° |
| C21 | C20 | H21 | 119.5° | 119.9° |
| C20 | C16 | S1 | 120.2° | 119.9° |
| C20 | C16 | C17 | 119.4° | 120.2° |
| C16 | C20 | H21 | 119.4° | 119.8° |
| C21 | C19 | O3 | 113.4° | 120.3° |
| C21 | C19 | C18 | 120.7° | 120.1° |
| C19 | C21 | H20 | 120.9° | 120.1° |
| O4 | S1 | C16 | 116.1° | 106.4° |
| O4 | S1 | N1 | 109.8° | 106.4° |
| C16 | S1 | N1 | 107.0° | 107.2° |
| S1 | C16 | C17 | 120.3° | 119.9° |
| S1 | N1 | C9 | 126.2° | 120.0° |
| S1 | N1 | H12 | 105.1° | 120.0° |
| C16 | C17 | C18 | 120.0° | 119.7° |
| C16 | C17 | H13 | 120.0° | 120.2° |
| O3 | C19 | C18 | 126.0° | 119.6° |
| C19 | O3 | C24 | 110.9° | 115.9° |
| C19 | C18 | C17 | 120.6° | 120.1° |
| C19 | C18 | O2 | 127.4° | 119.6° |
| O3 | C24 | C22 | 115.4° | 110.8° |
| O3 | C24 | H18 | 107.9° | 109.2° |
| O3 | C24 | H19 | 107.9° | 109.2° |
| C17 | C18 | O2 | 112.0° | 120.4° |
| C18 | C17 | H13 | 120.0° | 120.1° |
| C18 | O2 | C23 | 119.0° | 115.9° |
| N1 | C9 | C8 | 110.6° | 109.5° |
| N1 | C9 | C10 | 105.1° | 109.4° |
| N1 | C9 | H6 | 109.2° | 109.5° |
| C9 | N1 | H12 | 105.2° | 120.0° |
| O2 | C23 | C22 | 120.1° | 110.7° |
| O2 | C23 | H14 | 106.7° | 109.2° |
| O2 | C23 | H15 | 106.8° | 109.2° |
| C24 | C22 | C23 | 114.3° | 112.4° |
| C24 | C22 | H16 | 108.3° | 108.9° |
| C24 | C22 | H17 | 108.2° | 108.9° |
| C22 | C24 | H18 | 108.0° | 109.2° |
| C22 | C24 | H19 | 108.0° | 109.2° |
| C1 | C7 | C8 | 108.8° | 106.2° |
| C7 | C1 | C6 | 129.3° | 134.4° |
| C7 | C1 | C2 | 107.9° | 105.5° |
| C1 | C7 | H1 | 125.6° | 126.9° |
| C7 | C8 | C9 | 123.3° | 124.9° |
| C7 | C8 | O1 | 110.0° | 110.1° |
| C8 | C7 | H1 | 125.6° | 126.9° |
| C22 | C23 | H14 | 106.7° | 109.2° |
| C22 | C23 | H15 | 106.7° | 109.2° |
| C23 | C22 | H16 | 108.3° | 108.9° |
| C23 | C22 | H17 | 108.3° | 108.9° |
| C1 | C6 | C5 | 116.9° | 119.6° |
| C6 | C1 | C2 | 122.7° | 120.1° |
| C1 | C6 | H2 | 121.6° | 120.2° |
| C6 | C5 | C4 | 118.2° | 120.2° |
| C5 | C6 | H2 | 121.6° | 120.2° |
| C6 | C5 | H3 | 120.9° | 119.9° |
| C8 | C9 | C10 | 113.9° | 109.5° |
| C9 | C8 | O1 | 126.6° | 125.0° |
| C8 | C9 | H6 | 109.0° | 109.5° |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C9 | C10 | C15 | 120.9° | 120.0° |
| C10 | C9 | H6 | 108.8° | 109.5° |
| C1 | C2 | O1 | 107.0° | 107.3° |
| C1 | C2 | C3 | 121.9° | 119.3° |
| C8 | O1 | C2 | 106.2° | 110.9° |
| C10 | C11 | C12 | 124.2° | 120.0° |
| C11 | C10 | C15 | 118.7° | 120.0° |
| C10 | C11 | H7 | 117.9° | 120.0° |
| C11 | C12 | C13 | 114.6° | 120.0° |
| C12 | C11 | H7 | 117.9° | 120.0° |
| C11 | C12 | H8 | 122.7° | 120.0° |
| C5 | C4 | C3 | 125.0° | 120.7° |
| C4 | C5 | H3 | 120.9° | 119.8° |
| C5 | C4 | H4 | 117.5° | 119.6° |
| C10 | C15 | C14 | 117.5° | 120.0° |
| C10 | C15 | H11 | 121.3° | 120.0° |
| C12 | C13 | C14 | 121.6° | 120.0° |
| C13 | C12 | H8 | 122.7° | 120.0° |
| C12 | C13 | H9 | 119.2° | 120.1° |
| O1 | C2 | C3 | 131.1° | 133.4° |
| C2 | C3 | C4 | 115.3° | 120.0° |
| C2 | C3 | H5 | 122.4° | 120.0° |
| C3 | C4 | H4 | 117.5° | 119.7° |
| C4 | C3 | H5 | 122.3° | 120.0° |
| C15 | C14 | C13 | 123.4° | 119.9° |
| C15 | C14 | H10 | 118.3° | 120.0° |
| C14 | C15 | H11 | 121.2° | 120.0° |
| C14 | C13 | H9 | 119.2° | 119.9° |
| C13 | C14 | H10 | 118.3° | 120.1° |
| H14 | C23 | H15 | 109.5° | 109.3° |
| H16 | C22 | H17 | 109.5° | 108.8° |
| H18 | C24 | H19 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | S1 | C16 | C20 | 21.3° | 23.2° |
| O5 | S1 | O4 | C16 | 125.2° | 123.0° |
| O5 | S1 | O4 | N1 | 113.4° | 122.9° |
| O5 | S1 | C16 | N1 | 111.3° | 113.5° |
| O5 | S1 | C16 | C17 | 162.6° | 156.5° |
| O5 | S1 | N1 | C9 | 166.5° | 48.5° |
| O5 | S1 | N1 | H12 | 44.2° | 131.4° |
| C21 | C20 | C16 | H21 | 180.0° | 179.6° |
| C20 | C21 | C19 | H20 | 180.0° | 179.9° |
| C21 | C20 | C16 | S1 | 177.0° | 179.8° |
| C21 | C20 | C16 | C17 | 1.0° | 0.5° |
| C20 | C21 | C19 | O3 | 179.8° | 179.7° |
| C20 | C21 | C19 | C18 | 0.3° | 0.1° |
| C16 | C20 | C21 | C19 | 0.9° | 0.4° |
| C20 | C16 | S1 | O4 | 147.0° | 156.2° |
| C20 | C16 | S1 | C17 | 176.0° | 179.8° |
| C20 | C16 | S1 | N1 | 90.0° | 90.2° |
| C20 | C16 | C17 | C18 | 0.5° | 0.2° |
| C20 | C16 | C17 | H13 | 179.5° | 179.8° |
| C16 | C20 | C21 | H20 | 179.1° | 179.7° |
| C21 | C19 | O3 | C18 | 179.4° | 179.9° |
| C21 | C19 | O3 | C24 | 122.1° | 111.8° |
| C21 | C19 | C18 | C17 | 0.1° | 0.1° |
| C21 | C19 | C18 | O2 | 178.0° | 179.9° |
| C19 | C21 | C20 | H21 | 179.1° | 180.0° |
| O4 | S1 | C16 | N1 | 123.0° | 113.6° |
| O4 | S1 | C16 | C17 | 37.0° | 23.6° |
| O4 | S1 | N1 | C9 | 75.8° | 178.6° |
| O4 | S1 | N1 | H12 | 162.0° | 1.5° |
| S1 | C16 | C17 | C18 | 176.5° | 180.0° |
| C16 | S1 | N1 | C9 | 51.1° | 65.0° |
| C16 | S1 | N1 | H12 | 71.2° | 115.1° |
| S1 | C16 | C17 | H13 | 3.4° | 0.0° |
| S1 | C16 | C20 | H21 | 3.0° | 0.2° |
| N1 | S1 | C16 | C17 | 86.0° | 90.0° |
| S1 | N1 | C9 | H12 | 122.2° | 179.9° |
| S1 | N1 | C9 | C8 | 78.4° | 145.0° |
| S1 | N1 | C9 | C10 | 158.2° | 95.0° |
| S1 | N1 | C9 | H6 | 41.6° | 25.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H13 | 180.0° | 180.0° |
| C16 | C17 | C18 | O2 | 178.2° | 179.9° |
| C17 | C16 | C20 | H21 | 179.0° | 180.0° |
| O3 | C19 | C18 | C17 | 179.2° | 180.0° |
| O3 | C19 | C18 | O2 | 1.4° | 0.0° |
| C19 | O3 | C24 | C22 | 79.9° | 84.4° |
| C19 | O3 | C24 | H18 | 159.3° | 35.9° |
| C19 | O3 | C24 | H19 | 41.0° | 155.3° |
| O3 | C19 | C21 | H20 | 0.2° | 0.1° |
| C18 | C19 | O3 | C24 | 58.4° | 68.3° |
| C19 | C18 | C17 | O2 | 178.1° | 180.0° |
| C19 | C18 | O2 | C23 | 53.3° | 68.4° |
| C19 | C18 | C17 | H13 | 179.9° | 180.0° |
| C18 | C19 | C21 | H20 | 179.7° | 180.0° |
| O3 | C24 | C22 | H18 | 120.8° | 120.3° |
| O3 | C24 | C22 | H19 | 120.9° | 120.3° |
| O3 | C24 | C22 | C23 | 64.8° | 64.8° |
| O3 | C24 | C22 | H16 | 55.9° | 174.4° |
| O3 | C24 | C22 | H17 | 174.5° | 55.9° |
| O3 | C24 | H18 | H19 | 117.3° | 119.3° |
| C17 | C18 | O2 | C23 | 128.7° | 111.7° |
| C18 | O2 | C23 | C22 | 59.8° | 84.4° |
| O2 | C18 | C17 | H13 | 1.8° | 0.1° |
| C18 | O2 | C23 | H14 | 61.7° | 35.9° |
| C18 | O2 | C23 | H15 | 178.7° | 155.3° |
| N1 | C9 | C8 | C7 | 12.5° | 140.0° |
| N1 | C9 | C8 | C10 | 118.1° | 119.9° |
| N1 | C9 | C8 | H6 | 120.1° | 120.0° |
| N1 | C9 | C10 | H6 | 116.9° | 120.0° |
| N1 | C9 | C8 | O1 | 166.7° | 39.9° |
| N1 | C9 | C10 | C11 | 29.6° | 39.7° |
| N1 | C9 | C10 | C15 | 146.9° | 140.0° |
| O2 | C23 | C22 | C24 | 52.2° | 64.8° |
| O2 | C23 | C22 | H14 | 121.5° | 120.3° |
| O2 | C23 | C22 | H15 | 121.5° | 120.3° |
| O2 | C23 | H14 | H15 | 115.2° | 119.4° |
| O2 | C23 | C22 | H16 | 68.6° | 174.4° |
| O2 | C23 | C22 | H17 | 172.8° | 55.9° |
| C24 | C22 | C23 | H16 | 120.7° | 120.8° |
| C24 | C22 | C23 | H17 | 120.7° | 120.7° |
| C24 | C22 | C23 | H14 | 69.3° | 55.5° |
| C24 | C22 | C23 | H15 | 173.7° | 174.9° |
| C24 | C22 | H16 | H17 | 117.8° | 118.6° |
| C22 | C24 | H18 | H19 | 117.3° | 119.4° |
| C1 | C7 | C8 | H1 | 180.0° | 179.8° |
| C7 | C1 | C6 | C2 | 176.3° | 179.9° |
| C7 | C1 | C6 | C5 | 177.8° | 180.0° |
| C1 | C7 | C8 | C9 | 177.3° | 180.0° |
| C1 | C7 | C8 | O1 | 2.0° | 0.0° |
| C7 | C1 | C2 | O1 | 1.6° | 0.0° |
| C7 | C1 | C2 | C3 | 178.3° | 180.0° |
| C7 | C1 | C6 | H2 | 2.2° | 0.0° |
| C8 | C7 | C1 | C6 | 179.0° | 179.9° |
| C7 | C8 | C9 | O1 | 179.2° | 180.0° |
| C7 | C8 | C9 | C10 | 105.6° | 100.0° |
| C8 | C7 | C1 | C2 | 2.2° | 0.0° |
| C7 | C8 | O1 | C2 | 1.0° | 0.0° |
| C7 | C8 | C9 | H6 | 132.6° | 20.0° |
| C22 | C23 | H14 | H15 | 115.2° | 119.4° |
| C23 | C22 | H16 | H17 | 117.8° | 118.6° |
| C23 | C22 | C24 | H18 | 174.4° | 55.5° |
| C23 | C22 | C24 | H19 | 56.1° | 174.9° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C6 | C1 | C2 | O1 | 178.6° | 180.0° |
| C6 | C1 | C2 | C3 | 1.3° | 0.0° |
| C6 | C1 | C7 | H1 | 1.1° | 0.2° |
| C1 | C6 | C5 | H3 | 179.5° | 180.0° |
| C5 | C6 | C1 | C2 | 1.5° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C6 | C5 | C4 | H4 | 179.3° | 180.0° |
| C8 | C9 | C10 | H6 | 121.9° | 120.0° |
| C8 | C9 | C10 | C11 | 91.7° | 80.2° |
| C8 | C9 | C10 | C15 | 91.9° | 100.0° |
| C9 | C8 | O1 | C2 | 178.3° | 180.0° |
| C9 | C8 | C7 | H1 | 2.7° | 0.2° |
| C8 | C9 | N1 | H12 | 43.8° | 34.9° |
| C10 | C9 | C8 | O1 | 75.2° | 80.0° |
| C9 | C10 | C11 | C15 | 176.6° | 179.7° |
| C9 | C10 | C11 | C12 | 179.2° | 180.0° |
| C9 | C10 | C15 | C14 | 178.0° | 179.8° |
| C9 | C10 | C11 | H7 | 0.7° | 0.0° |
| C9 | C10 | C15 | H11 | 2.0° | 0.0° |
| C10 | C9 | N1 | H12 | 79.6° | 85.1° |
| C1 | C2 | O1 | C8 | 0.4° | 0.0° |
| C1 | C2 | O1 | C3 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C7 | H1 | 177.8° | 179.8° |
| C2 | C1 | C6 | H2 | 178.5° | 179.9° |
| C1 | C2 | C3 | H5 | 179.8° | 180.0° |
| C8 | O1 | C2 | C3 | 179.5° | 180.0° |
| O1 | C8 | C7 | H1 | 178.0° | 179.8° |
| O1 | C8 | C9 | H6 | 46.5° | 160.0° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 2.9° | 0.0° |
| C11 | C10 | C15 | C14 | 1.5° | 0.5° |
| C11 | C10 | C9 | H6 | 146.5° | 159.8° |
| C10 | C11 | C12 | H8 | 177.1° | 180.0° |
| C11 | C10 | C15 | H11 | 178.6° | 179.7° |
| C12 | C11 | C10 | C15 | 2.7° | 0.2° |
| C11 | C12 | C13 | H8 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 2.0° | 0.1° |
| C11 | C12 | C13 | H9 | 177.9° | 179.9° |
| C5 | C4 | C3 | C2 | 0.8° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H2 | 179.5° | 180.0° |
| C5 | C4 | C3 | H5 | 179.2° | 180.0° |
| C10 | C15 | C14 | H11 | 180.0° | 179.8° |
| C10 | C15 | C14 | C13 | 0.8° | 0.4° |
| C15 | C10 | C9 | H6 | 30.0° | 20.0° |
| C15 | C10 | C11 | H7 | 177.3° | 179.7° |
| C10 | C15 | C14 | H10 | 179.2° | 179.7° |
| C12 | C13 | C14 | C15 | 1.1° | 0.2° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | H7 | 177.1° | 180.0° |
| C12 | C13 | C14 | H10 | 178.8° | 180.0° |
| O1 | C2 | C3 | C4 | 179.8° | 180.0° |
| O1 | C2 | C3 | H5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 179.1° | 180.0° |
| C3 | C4 | C5 | H3 | 179.4° | 179.9° |
| C15 | C14 | C13 | H10 | 180.0° | 179.9° |
| C15 | C14 | C13 | H9 | 178.9° | 179.8° |
| C14 | C13 | C12 | H8 | 178.0° | 180.0° |
| C13 | C14 | C15 | H11 | 179.2° | 179.8° |
| H2 | C6 | C5 | H3 | 0.5° | 0.0° |
| H3 | C5 | C4 | H4 | 0.7° | 0.0° |
| H4 | C4 | C3 | H5 | 0.8° | 0.0° |
| H6 | C9 | N1 | H12 | 163.8° | 154.9° |
| H7 | C11 | C12 | H8 | 2.9° | 0.1° |
| H8 | C12 | C13 | H9 | 2.0° | 0.0° |
| H9 | C13 | C14 | H10 | 1.2° | 0.0° |
| H10 | C14 | C15 | H11 | 0.8° | 0.1° |
| H14 | C23 | C22 | H16 | 169.9° | 65.3° |
| H14 | C23 | C22 | H17 | 51.3° | 176.2° |
| H15 | C23 | C22 | H16 | 53.0° | 54.1° |
| H15 | C23 | C22 | H17 | 65.7° | 64.4° |
| H16 | C22 | C24 | H18 | 64.9° | 65.2° |
| H16 | C22 | C24 | H19 | 176.8° | 54.1° |
| H17 | C22 | C24 | H18 | 53.7° | 176.2° |
| H17 | C22 | C24 | H19 | 64.6° | 64.4° |
| H20 | C21 | C20 | H21 | 0.9° | 0.1° |
