WYZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | S | doub | 1.42Å | 1.43Å | |
| N | S | sing | 1.66Å | 1.74Å | |
| C | N | sing | 1.47Å | 1.49Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C5 | sing | 1.36Å | 1.37Å | |
| C6 | O1 | sing | 1.43Å | 1.42Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| O2 | C7 | sing | 1.34Å | 1.31Å | |
| O3 | C7 | doub | 1.21Å | 1.22Å | |
| C5 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | N | sing | 1.47Å | 1.59Å | |
| C10 | C9 | sing | 1.51Å | 1.57Å | |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| S1 | C13 | sing | 1.76Å | 1.79Å | |
| O4 | S1 | doub | 1.42Å | 1.49Å | |
| N1 | S1 | sing | 1.66Å | 1.49Å | |
| O5 | S1 | doub | 1.42Å | 1.46Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | S | sing | 1.76Å | 1.76Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C20 | doub | 1.32Å | 1.35Å | Aromatic |
| C20 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| S | O6 | doub | 1.42Å | 1.43Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | N | 107.9° | 106.4° |
| O | S | C16 | 108.3° | 106.4° |
| O | S | O6 | 119.3° | 123.2° |
| S | N | C | 103.4° | 120.0° |
| S | N | C9 | 130.8° | 120.0° |
| N | S | C16 | 109.8° | 107.2° |
| N | S | O6 | 104.6° | 106.4° |
| N | C | C1 | 117.4° | 109.5° |
| C | N | C9 | 109.9° | 120.0° |
| N | C | H1 | 107.4° | 109.5° |
| N | C | H | 107.5° | 109.4° |
| C | C1 | C2 | 120.3° | 120.0° |
| C | C1 | C8 | 120.8° | 119.9° |
| C1 | C | H1 | 107.4° | 109.5° |
| C1 | C | H | 107.4° | 109.5° |
| C1 | C2 | C3 | 120.8° | 120.1° |
| C2 | C1 | C8 | 118.8° | 120.1° |
| C1 | C2 | H2 | 119.6° | 119.9° |
| C2 | C3 | C4 | 120.5° | 120.1° |
| C3 | C2 | H2 | 119.6° | 120.0° |
| C2 | C3 | H3 | 119.8° | 119.9° |
| C3 | C4 | C5 | 118.8° | 119.9° |
| C3 | C4 | H4 | 120.6° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C4 | C5 | O1 | 122.5° | 120.1° |
| C4 | C5 | C8 | 120.9° | 119.9° |
| C5 | C4 | H4 | 120.6° | 120.0° |
| C5 | O1 | C6 | 117.7° | 117.0° |
| O1 | C5 | C8 | 116.6° | 120.0° |
| O1 | C6 | C7 | 108.8° | 109.5° |
| O1 | C6 | H6 | 109.6° | 109.4° |
| O1 | C6 | H5 | 109.6° | 109.5° |
| C6 | C7 | O2 | 112.2° | 120.0° |
| C6 | C7 | O3 | 123.8° | 120.0° |
| C7 | C6 | H6 | 109.6° | 109.4° |
| C7 | C6 | H5 | 109.6° | 109.5° |
| O2 | C7 | O3 | 124.0° | 120.0° |
| C7 | O2 | H7 | 109.5° | 117.1° |
| C5 | C8 | C1 | 120.2° | 119.9° |
| C5 | C8 | H8 | 119.9° | 120.0° |
| C1 | C8 | H8 | 119.9° | 120.1° |
| N | C9 | C10 | 136.0° | 109.4° |
| N | C9 | H10 | 102.5° | 109.5° |
| N | C9 | H9 | 102.5° | 109.5° |
| C9 | C10 | C11 | 124.5° | 120.0° |
| C9 | C10 | C15 | 119.2° | 120.0° |
| C10 | C9 | H10 | 102.5° | 109.5° |
| C10 | C9 | H9 | 102.5° | 109.5° |
| C10 | C11 | C12 | 122.0° | 120.0° |
| C11 | C10 | C15 | 116.1° | 120.0° |
| C10 | C11 | H11 | 119.0° | 120.0° |
| C11 | C12 | C13 | 119.4° | 120.0° |
| C11 | C12 | H12 | 120.3° | 120.0° |
| C12 | C11 | H11 | 119.0° | 120.0° |
| C12 | C13 | S1 | 121.4° | 120.0° |
| C12 | C13 | C14 | 119.3° | 120.0° |
| C13 | C12 | H12 | 120.3° | 120.0° |
| C13 | S1 | O4 | 108.6° | 106.4° |
| C13 | S1 | N1 | 109.4° | 107.2° |
| C13 | S1 | O5 | 108.0° | 106.4° |
| S1 | C13 | C14 | 119.3° | 120.0° |
| O4 | S1 | N1 | 105.7° | 106.4° |
| O4 | S1 | O5 | 111.8° | 123.2° |
| N1 | S1 | O5 | 113.3° | 106.4° |
| S1 | N1 | H14 | 109.5° | 120.0° |
| S1 | N1 | H13 | 109.4° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C13 | C14 | H15 | 120.0° | 120.0° |
| C14 | C15 | C10 | 123.0° | 120.0° |
| C14 | C15 | H16 | 118.5° | 120.0° |
| C15 | C14 | H15 | 119.9° | 120.0° |
| C10 | C15 | H16 | 118.5° | 120.1° |
| S | C16 | C17 | 120.1° | 120.4° |
| S | C16 | C20 | 120.6° | 120.4° |
| C16 | S | O6 | 106.6° | 106.4° |
| C16 | C17 | C18 | 118.6° | 118.4° |
| C17 | C16 | C20 | 119.2° | 119.2° |
| C16 | C17 | H17 | 120.7° | 120.8° |
| C17 | C18 | C19 | 118.7° | 119.1° |
| C17 | C18 | H18 | 120.7° | 120.4° |
| C18 | C17 | H17 | 120.7° | 120.8° |
| C18 | C19 | N2 | 123.2° | 120.8° |
| C18 | C19 | H19 | 118.4° | 119.6° |
| C19 | C18 | H18 | 120.7° | 120.5° |
| C19 | N2 | C20 | 117.5° | 121.7° |
| N2 | C19 | H19 | 118.4° | 119.7° |
| N2 | C20 | C16 | 122.9° | 120.8° |
| N2 | C20 | H20 | 118.6° | 119.6° |
| C16 | C20 | H20 | 118.6° | 119.6° |
| H14 | N1 | H13 | 109.5° | 119.9° |
| H6 | C6 | H5 | 109.5° | 109.5° |
| H10 | C9 | H9 | 109.4° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | N | C16 | 117.9° | 113.5° |
| O | S | N | O6 | 128.0° | 132.9° |
| O | S | N | C | 8.5° | 162.9° |
| O | S | N | C9 | 123.3° | 17.1° |
| O | S | C16 | O6 | 129.5° | 132.9° |
| O | S | C16 | C17 | 10.3° | 23.6° |
| O | S | C16 | C20 | 165.3° | 156.5° |
| S | N | C | C9 | 143.1° | 179.9° |
| S | N | C | C1 | 79.3° | 95.0° |
| S | N | C9 | C10 | 119.1° | 95.0° |
| N | S | C16 | O6 | 112.8° | 113.5° |
| N | S | C16 | C17 | 107.3° | 90.0° |
| N | S | C16 | C20 | 77.1° | 90.0° |
| S | N | C9 | H10 | 4.2° | 145.0° |
| S | N | C9 | H9 | 117.6° | 25.0° |
| S | N | C | H1 | 159.5° | 145.0° |
| S | N | C | H | 41.8° | 25.0° |
| N | C | C1 | H1 | 121.1° | 120.0° |
| N | C | C1 | H | 121.2° | 119.9° |
| N | C | C1 | C2 | 168.2° | 89.9° |
| N | C | C1 | C8 | 16.1° | 90.0° |
| C | N | C9 | C10 | 111.4° | 85.0° |
| C | N | S | C16 | 109.4° | 83.6° |
| C | N | S | O6 | 136.4° | 30.0° |
| C | N | C9 | H10 | 125.4° | 34.9° |
| C | N | C9 | H9 | 11.9° | 155.0° |
| N | C | H1 | H | 116.4° | 120.0° |
| C | C1 | C2 | C8 | 175.8° | 180.0° |
| C | C1 | C2 | C3 | 174.7° | 180.0° |
| C | C1 | C8 | C5 | 174.4° | 179.4° |
| C1 | C | N | C9 | 137.5° | 85.0° |
| C | C1 | C2 | H2 | 5.3° | 0.3° |
| C | C1 | C8 | H8 | 5.7° | 0.3° |
| C1 | C | H1 | H | 116.4° | 120.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.3° |
| C2 | C1 | C8 | C5 | 1.4° | 0.5° |
| C2 | C1 | C8 | H8 | 178.6° | 179.7° |
| C2 | C1 | C | H1 | 70.7° | 150.1° |
| C2 | C1 | C | H | 47.0° | 30.0° |
| C1 | C2 | C3 | H3 | 179.9° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.1° |
| C3 | C2 | C1 | C8 | 1.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.4° | 179.5° |
| C3 | C4 | C5 | H4 | 180.0° | 179.4° |
| C3 | C4 | C5 | O1 | 179.4° | 179.4° |
| C3 | C4 | C5 | C8 | 0.3° | 0.7° |
| C4 | C3 | C2 | H2 | 179.9° | 179.9° |
| C4 | C5 | O1 | C8 | 179.1° | 179.9° |
| C4 | C5 | O1 | C6 | 74.0° | 0.1° |
| C4 | C5 | C8 | C1 | 0.7° | 0.9° |
| C4 | C5 | C8 | H8 | 179.3° | 180.0° |
| C5 | C4 | C3 | H3 | 179.4° | 179.9° |
| C5 | O1 | C6 | C7 | 157.6° | 180.0° |
| O1 | C5 | C8 | C1 | 178.4° | 179.2° |
| O1 | C5 | C4 | H4 | 0.6° | 0.0° |
| C5 | O1 | C6 | H6 | 82.5° | 60.1° |
| C5 | O1 | C6 | H5 | 37.7° | 60.0° |
| O1 | C5 | C8 | H8 | 1.6° | 0.1° |
| O1 | C6 | C7 | H6 | 119.9° | 119.9° |
| O1 | C6 | C7 | H5 | 119.9° | 120.0° |
| O1 | C6 | C7 | O2 | 131.2° | 180.0° |
| O1 | C6 | C7 | O3 | 49.0° | 0.1° |
| C6 | O1 | C5 | C8 | 106.9° | 180.0° |
| O1 | C6 | H6 | H5 | 120.3° | 120.0° |
| C6 | C7 | O2 | O3 | 179.8° | 179.9° |
| C7 | C6 | H6 | H5 | 120.3° | 120.1° |
| C6 | C7 | O2 | H7 | 179.8° | 180.0° |
| O2 | C7 | C6 | H6 | 108.9° | 60.1° |
| O2 | C7 | C6 | H5 | 11.3° | 60.0° |
| O3 | C7 | C6 | H6 | 70.9° | 120.0° |
| O3 | C7 | C6 | H5 | 168.9° | 120.0° |
| O3 | C7 | O2 | H7 | 0.0° | 0.1° |
| C5 | C8 | C1 | H8 | 180.0° | 179.1° |
| C8 | C5 | C4 | H4 | 179.7° | 179.9° |
| C8 | C1 | C2 | H2 | 178.9° | 179.7° |
| C8 | C1 | C | H1 | 105.0° | 30.0° |
| C8 | C1 | C | H | 137.3° | 150.0° |
| N | C9 | C10 | H10 | 123.3° | 120.0° |
| N | C9 | C10 | H9 | 123.3° | 120.0° |
| N | C9 | C10 | C11 | 95.6° | 90.0° |
| N | C9 | C10 | C15 | 89.0° | 89.7° |
| C9 | N | S | C16 | 118.8° | 96.5° |
| C9 | N | S | O6 | 4.7° | 150.0° |
| N | C9 | H10 | H9 | 108.3° | 120.0° |
| C9 | N | C | H1 | 16.4° | 35.0° |
| C9 | N | C | H | 101.3° | 155.1° |
| C9 | C10 | C11 | C15 | 175.5° | 179.8° |
| C9 | C10 | C11 | C12 | 179.5° | 179.7° |
| C9 | C10 | C15 | C14 | 179.1° | 180.0° |
| C10 | C9 | H10 | H9 | 108.3° | 120.0° |
| C9 | C10 | C15 | H16 | 0.9° | 0.0° |
| C9 | C10 | C11 | H11 | 0.4° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 1.9° | 0.4° |
| C11 | C10 | C15 | C14 | 3.3° | 0.2° |
| C11 | C10 | C9 | H10 | 141.1° | 29.9° |
| C11 | C10 | C9 | H9 | 27.6° | 150.0° |
| C11 | C10 | C15 | H16 | 176.7° | 179.8° |
| C10 | C11 | C12 | H12 | 178.1° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | S1 | 177.8° | 179.7° |
| C11 | C12 | C13 | C14 | 1.2° | 0.1° |
| C12 | C11 | C10 | C15 | 4.0° | 0.5° |
| C12 | C13 | S1 | C14 | 179.0° | 179.9° |
| C12 | C13 | S1 | O4 | 90.0° | 23.6° |
| C12 | C13 | S1 | N1 | 24.9° | 89.9° |
| C12 | C13 | S1 | O5 | 148.6° | 156.6° |
| C12 | C13 | C14 | C15 | 1.9° | 0.2° |
| C12 | C13 | C14 | H15 | 178.1° | 180.0° |
| C13 | C12 | C11 | H11 | 178.1° | 179.8° |
| C13 | S1 | O4 | N1 | 117.3° | 114.1° |
| C13 | S1 | O4 | O5 | 119.1° | 122.9° |
| C13 | S1 | N1 | O5 | 120.5° | 113.5° |
| S1 | C13 | C14 | C15 | 177.1° | 180.0° |
| C13 | S1 | N1 | H14 | 180.0° | 150.0° |
| C13 | S1 | N1 | H13 | 60.0° | 30.3° |
| S1 | C13 | C14 | H15 | 2.9° | 0.1° |
| S1 | C13 | C12 | H12 | 2.2° | 0.1° |
| O4 | S1 | N1 | O5 | 122.7° | 132.9° |
| O4 | S1 | C13 | C14 | 91.0° | 156.5° |
| O4 | S1 | N1 | H14 | 63.3° | 36.4° |
| O4 | S1 | N1 | H13 | 56.7° | 143.8° |
| N1 | S1 | C13 | C14 | 154.1° | 90.0° |
| S1 | N1 | H14 | H13 | 120.0° | 179.8° |
| O5 | S1 | C13 | C14 | 30.4° | 23.6° |
| O5 | S1 | N1 | H14 | 59.5° | 96.5° |
| O5 | S1 | N1 | H13 | 179.5° | 83.3° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.4° | 0.1° |
| C13 | C14 | C15 | H16 | 179.6° | 179.9° |
| C14 | C13 | C12 | H12 | 178.8° | 180.0° |
| C14 | C15 | C10 | H16 | 180.0° | 180.0° |
| C15 | C10 | C9 | H10 | 34.2° | 150.3° |
| C15 | C10 | C9 | H9 | 147.7° | 30.2° |
| C10 | C15 | C14 | H15 | 179.6° | 180.0° |
| C15 | C10 | C11 | H11 | 175.9° | 179.7° |
| S | C16 | C17 | C20 | 175.6° | 179.9° |
| S | C16 | C17 | C18 | 175.8° | 180.0° |
| S | C16 | C20 | N2 | 176.5° | 180.0° |
| S | C16 | C20 | H20 | 3.5° | 0.0° |
| S | C16 | C17 | H17 | 4.2° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.8° | 0.0° |
| C17 | C16 | C20 | N2 | 0.9° | 0.1° |
| C17 | C16 | S | O6 | 139.8° | 156.5° |
| C17 | C16 | C20 | H20 | 179.1° | 179.9° |
| C16 | C17 | C18 | H18 | 179.2° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | N2 | 1.1° | 0.0° |
| C18 | C17 | C16 | C20 | 0.2° | 0.1° |
| C17 | C18 | C19 | H19 | 178.9° | 180.0° |
| C18 | C19 | N2 | H19 | 180.0° | 180.0° |
| C18 | C19 | N2 | C20 | 0.4° | 0.0° |
| C19 | C18 | C17 | H17 | 179.2° | 180.0° |
| C19 | N2 | C20 | C16 | 0.6° | 0.0° |
| C19 | N2 | C20 | H20 | 179.4° | 180.0° |
| N2 | C19 | C18 | H18 | 178.9° | 179.9° |
| N2 | C20 | C16 | H20 | 180.0° | 180.0° |
| C20 | N2 | C19 | H19 | 179.6° | 180.0° |
| C20 | C16 | S | O6 | 35.8° | 23.6° |
| C20 | C16 | C17 | H17 | 179.8° | 179.9° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| H4 | C4 | C3 | H3 | 0.6° | 0.5° |
| H19 | C19 | C18 | H18 | 1.1° | 0.0° |
| H18 | C18 | C17 | H17 | 0.8° | 0.1° |
| H16 | C15 | C14 | H15 | 0.4° | 0.0° |
| H12 | C12 | C11 | H11 | 1.9° | 0.1° |
