WE1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.38Å | Aromatic |
| C3 | S | sing | 1.76Å | 1.70Å | Aromatic |
| N1 | C1 | doub | 1.30Å | 1.31Å | Aromatic |
| S | C1 | sing | 1.71Å | 1.73Å | Aromatic |
| C1 | N | sing | 1.39Å | 1.38Å | |
| N | C | sing | 1.35Å | 1.38Å | |
| O | C | doub | 1.22Å | 1.23Å | |
| C | C4 | sing | 1.48Å | 1.50Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N2 | sing | 1.39Å | 1.42Å | |
| O2 | C8 | doub | 1.22Å | 1.23Å | |
| N2 | C8 | sing | 1.35Å | 1.37Å | |
| C8 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | C9 | sing | 1.46Å | 1.45Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | N4 | sing | 1.47Å | 1.50Å | |
| C17 | N4 | sing | 1.47Å | 1.47Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| N4 | C14 | sing | 1.47Å | 1.47Å | |
| C16 | O1 | sing | 1.43Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| O1 | C15 | sing | 1.43Å | 1.42Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C2 | H23 | sing | 1.08Å | 1.08Å | |
| C3 | H24 | sing | 1.08Å | 1.08Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| C9 | H26 | sing | 1.09Å | 1.10Å | |
| N2 | H27 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | N1 | 116.4° | 114.5° |
| C2 | C3 | S | 110.3° | 108.1° |
| C3 | C2 | H23 | 121.8° | 122.7° |
| C2 | C3 | H24 | 124.8° | 125.9° |
| C2 | N1 | C1 | 109.3° | 116.9° |
| N1 | C2 | H23 | 121.8° | 122.7° |
| C3 | S | C1 | 89.0° | 90.3° |
| S | C3 | H24 | 124.8° | 126.0° |
| N1 | C1 | S | 114.9° | 110.1° |
| N1 | C1 | N | 120.4° | 124.9° |
| S | C1 | N | 124.6° | 124.9° |
| C1 | N | C | 124.4° | 120.0° |
| C1 | N | H11 | 117.8° | 120.0° |
| N | C | O | 122.3° | 120.1° |
| N | C | C4 | 116.9° | 120.0° |
| C | N | H11 | 117.8° | 120.1° |
| O | C | C4 | 120.8° | 120.0° |
| C | C4 | C5 | 124.2° | 120.1° |
| C | C4 | C19 | 117.3° | 120.1° |
| C5 | C4 | C19 | 118.5° | 119.9° |
| C4 | C5 | C6 | 120.8° | 119.9° |
| C4 | C5 | H2 | 119.6° | 120.1° |
| C4 | C19 | C18 | 120.9° | 119.9° |
| C4 | C19 | H22 | 119.5° | 120.1° |
| C5 | C6 | C7 | 120.3° | 120.1° |
| C6 | C5 | H2 | 119.6° | 120.0° |
| C5 | C6 | H3 | 119.8° | 120.0° |
| C19 | C18 | C7 | 120.4° | 120.1° |
| C19 | C18 | H21 | 119.8° | 120.0° |
| C18 | C19 | H22 | 119.5° | 120.0° |
| C6 | C7 | C18 | 119.0° | 120.2° |
| C6 | C7 | N2 | 124.1° | 120.0° |
| C7 | C6 | H3 | 119.8° | 120.0° |
| C18 | C7 | N2 | 116.8° | 119.9° |
| C7 | C18 | H21 | 119.8° | 120.0° |
| C7 | N2 | C8 | 128.3° | 120.0° |
| C7 | N2 | H27 | 115.8° | 120.1° |
| O2 | C8 | N2 | 124.0° | 120.0° |
| O2 | C8 | N3 | 122.2° | 120.0° |
| N2 | C8 | N3 | 113.7° | 120.0° |
| C8 | N2 | H27 | 115.9° | 119.9° |
| C8 | N3 | C9 | 120.6° | 120.0° |
| C8 | N3 | H1 | 119.7° | 120.0° |
| N3 | C9 | C10 | 117.1° | 109.5° |
| C9 | N3 | H1 | 119.7° | 120.0° |
| N3 | C9 | H25 | 107.5° | 109.5° |
| N3 | C9 | H26 | 107.5° | 109.5° |
| C9 | C10 | C11 | 108.9° | 109.5° |
| C9 | C10 | C12 | 106.7° | 109.5° |
| C9 | C10 | N4 | 112.0° | 109.5° |
| C10 | C9 | H25 | 107.5° | 109.5° |
| C10 | C9 | H26 | 107.6° | 109.5° |
| C13 | C12 | C10 | 115.6° | 109.5° |
| C12 | C13 | H4 | 109.5° | 109.4° |
| C12 | C13 | H5 | 109.5° | 109.5° |
| C12 | C13 | H6 | 109.5° | 109.5° |
| C13 | C12 | H15 | 107.9° | 109.4° |
| C13 | C12 | H16 | 107.9° | 109.4° |
| C11 | C10 | C12 | 109.8° | 109.5° |
| C11 | C10 | N4 | 109.9° | 109.4° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.5° |
| C10 | C11 | H14 | 109.5° | 109.4° |
| C12 | C10 | N4 | 109.5° | 109.4° |
| C10 | C12 | H15 | 107.9° | 109.5° |
| C10 | C12 | H16 | 107.9° | 109.5° |
| C10 | N4 | C17 | 115.6° | 111.0° |
| C10 | N4 | C14 | 114.6° | 111.0° |
| N4 | C17 | C16 | 109.5° | 109.2° |
| C17 | N4 | C14 | 109.2° | 110.8° |
| N4 | C17 | H9 | 109.5° | 109.5° |
| N4 | C17 | H10 | 109.5° | 109.5° |
| C17 | C16 | O1 | 111.6° | 109.2° |
| C16 | C17 | H9 | 109.5° | 109.5° |
| C16 | C17 | H10 | 109.5° | 109.4° |
| C17 | C16 | H19 | 108.9° | 109.5° |
| C17 | C16 | H20 | 108.9° | 109.5° |
| N4 | C14 | C15 | 109.4° | 109.3° |
| N4 | C14 | H17 | 109.5° | 109.5° |
| N4 | C14 | H18 | 109.5° | 109.6° |
| C16 | O1 | C15 | 110.2° | 113.8° |
| O1 | C16 | H19 | 109.0° | 109.5° |
| O1 | C16 | H20 | 109.0° | 109.5° |
| C14 | C15 | O1 | 111.7° | 109.3° |
| C14 | C15 | H7 | 108.9° | 109.5° |
| C14 | C15 | H8 | 108.9° | 109.5° |
| C15 | C14 | H17 | 109.5° | 109.5° |
| C15 | C14 | H18 | 109.5° | 109.5° |
| O1 | C15 | H7 | 108.9° | 109.5° |
| O1 | C15 | H8 | 108.9° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H4 | C13 | H6 | 109.4° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.4° | 109.6° |
| H12 | C11 | H13 | 109.4° | 109.5° |
| H12 | C11 | H14 | 109.5° | 109.4° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.4° | 109.6° |
| H25 | C9 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | N1 | H23 | 180.0° | 179.9° |
| C2 | C3 | S | H24 | 180.0° | 180.0° |
| C3 | C2 | N1 | C1 | 0.5° | 0.0° |
| C2 | C3 | S | C1 | 0.3° | 0.0° |
| N1 | C2 | C3 | S | 0.0° | 0.0° |
| C2 | N1 | C1 | S | 0.7° | 0.0° |
| C2 | N1 | C1 | N | 177.1° | 180.0° |
| N1 | C2 | C3 | H24 | 180.0° | 180.0° |
| C3 | S | C1 | N1 | 0.6° | 0.0° |
| C3 | S | C1 | N | 177.0° | 180.0° |
| S | C3 | C2 | H23 | 180.0° | 179.9° |
| N1 | C1 | S | N | 177.7° | 179.9° |
| N1 | C1 | N | C | 170.6° | 180.0° |
| N1 | C1 | N | H11 | 9.4° | 0.1° |
| C1 | N1 | C2 | H23 | 179.5° | 179.9° |
| S | C1 | N | C | 7.0° | 0.0° |
| S | C1 | N | H11 | 173.0° | 180.0° |
| C1 | S | C3 | H24 | 179.7° | 180.0° |
| C1 | N | C | H11 | 180.0° | 180.0° |
| C1 | N | C | O | 1.5° | 0.0° |
| C1 | N | C | C4 | 177.6° | 179.9° |
| N | C | O | C4 | 179.1° | 179.9° |
| N | C | C4 | C5 | 16.1° | 180.0° |
| N | C | C4 | C19 | 165.6° | 0.3° |
| O | C | C4 | C5 | 164.8° | 0.1° |
| O | C | C4 | C19 | 13.5° | 179.7° |
| O | C | N | H11 | 178.5° | 180.0° |
| C | C4 | C5 | C19 | 178.3° | 179.6° |
| C | C4 | C5 | C6 | 177.1° | 179.7° |
| C | C4 | C19 | C18 | 177.3° | 179.6° |
| C | C4 | C5 | H2 | 2.9° | 0.3° |
| C4 | C | N | H11 | 2.4° | 0.0° |
| C | C4 | C19 | H22 | 2.7° | 0.3° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C19 | C18 | 1.1° | 0.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| C5 | C4 | C19 | H22 | 178.9° | 180.0° |
| C19 | C4 | C5 | C6 | 1.2° | 0.0° |
| C4 | C19 | C18 | H22 | 180.0° | 179.9° |
| C4 | C19 | C18 | C7 | 0.2° | 0.1° |
| C19 | C4 | C5 | H2 | 178.8° | 180.0° |
| C4 | C19 | C18 | H21 | 179.8° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C18 | 1.4° | 0.1° |
| C5 | C6 | C7 | N2 | 175.3° | 180.0° |
| C19 | C18 | C7 | C6 | 1.4° | 0.1° |
| C19 | C18 | C7 | H21 | 180.0° | 179.9° |
| C19 | C18 | C7 | N2 | 175.5° | 179.9° |
| C6 | C7 | C18 | N2 | 176.9° | 179.9° |
| C6 | C7 | N2 | C8 | 2.6° | 35.0° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | C7 | C18 | H21 | 178.6° | 180.0° |
| C6 | C7 | N2 | H27 | 177.4° | 145.0° |
| C18 | C7 | N2 | C8 | 179.3° | 144.9° |
| C18 | C7 | C6 | H3 | 178.6° | 179.9° |
| C7 | C18 | C19 | H22 | 179.8° | 179.9° |
| C18 | C7 | N2 | H27 | 0.7° | 35.1° |
| C7 | N2 | C8 | O2 | 23.6° | 5.0° |
| C7 | N2 | C8 | H27 | 180.0° | 180.0° |
| C7 | N2 | C8 | N3 | 153.6° | 175.1° |
| N2 | C7 | C6 | H3 | 4.7° | 0.0° |
| N2 | C7 | C18 | H21 | 4.5° | 0.0° |
| O2 | C8 | N2 | N3 | 177.3° | 179.9° |
| O2 | C8 | N3 | C9 | 22.0° | 0.1° |
| O2 | C8 | N3 | H1 | 158.0° | 180.0° |
| O2 | C8 | N2 | H27 | 156.4° | 175.0° |
| N2 | C8 | N3 | C9 | 155.4° | 180.0° |
| N2 | C8 | N3 | H1 | 24.6° | 0.1° |
| C8 | N3 | C9 | H1 | 180.0° | 179.9° |
| C8 | N3 | C9 | C10 | 149.6° | 175.0° |
| C8 | N3 | C9 | H25 | 28.5° | 65.0° |
| C8 | N3 | C9 | H26 | 89.3° | 55.1° |
| N3 | C8 | N2 | H27 | 26.3° | 4.9° |
| N3 | C9 | C10 | H25 | 121.1° | 120.0° |
| N3 | C9 | C10 | H26 | 121.1° | 120.0° |
| N3 | C9 | C10 | C11 | 64.1° | 176.8° |
| N3 | C9 | C10 | C12 | 177.4° | 63.2° |
| N3 | C9 | C10 | N4 | 57.7° | 56.8° |
| N3 | C9 | H25 | H26 | 116.5° | 120.0° |
| C9 | C10 | C12 | C13 | 80.3° | 54.7° |
| C9 | C10 | C11 | C12 | 116.4° | 120.0° |
| C9 | C10 | C11 | N4 | 123.1° | 120.0° |
| C9 | C10 | C12 | N4 | 121.4° | 120.0° |
| C9 | C10 | N4 | C17 | 29.8° | 60.0° |
| C9 | C10 | N4 | C14 | 98.6° | 176.4° |
| C10 | C9 | N3 | H1 | 30.4° | 5.1° |
| C9 | C10 | C11 | H12 | 180.0° | 180.0° |
| C9 | C10 | C11 | H13 | 60.0° | 60.0° |
| C9 | C10 | C11 | H14 | 60.0° | 60.0° |
| C9 | C10 | C12 | H15 | 158.8° | 65.3° |
| C9 | C10 | C12 | H16 | 40.6° | 174.6° |
| C10 | C9 | H25 | H26 | 116.6° | 120.0° |
| C13 | C12 | C10 | C11 | 37.5° | 65.4° |
| C13 | C12 | C10 | H15 | 120.9° | 120.0° |
| C13 | C12 | C10 | H16 | 120.9° | 120.0° |
| C13 | C12 | C10 | N4 | 158.3° | 174.7° |
| C12 | C13 | H4 | H5 | 120.0° | 120.0° |
| C12 | C13 | H4 | H6 | 120.0° | 120.0° |
| C12 | C13 | H5 | H6 | 120.0° | 120.0° |
| C13 | C12 | H15 | H16 | 117.2° | 120.0° |
| C11 | C10 | C12 | N4 | 120.8° | 119.9° |
| C11 | C10 | N4 | C17 | 151.0° | 60.0° |
| C11 | C10 | N4 | C14 | 22.6° | 63.6° |
| C10 | C11 | H12 | H13 | 120.0° | 120.1° |
| C10 | C11 | H12 | H14 | 120.0° | 120.0° |
| C10 | C11 | H13 | H14 | 120.0° | 120.0° |
| C11 | C10 | C12 | H15 | 83.4° | 174.6° |
| C11 | C10 | C12 | H16 | 158.4° | 54.6° |
| C11 | C10 | C9 | H25 | 57.0° | 56.8° |
| C11 | C10 | C9 | H26 | 174.8° | 63.2° |
| C12 | C10 | N4 | C17 | 88.3° | 180.0° |
| C12 | C10 | N4 | C14 | 143.3° | 56.4° |
| C10 | C12 | C13 | H4 | 180.0° | 63.3° |
| C10 | C12 | C13 | H5 | 60.0° | 176.7° |
| C10 | C12 | C13 | H6 | 60.0° | 56.7° |
| C12 | C10 | C11 | H12 | 63.6° | 59.9° |
| C12 | C10 | C11 | H13 | 176.4° | 180.0° |
| C12 | C10 | C11 | H14 | 56.4° | 60.0° |
| C10 | C12 | H15 | H16 | 117.2° | 120.1° |
| C12 | C10 | C9 | H25 | 61.5° | 176.9° |
| C12 | C10 | C9 | H26 | 56.3° | 56.8° |
| C10 | N4 | C17 | C14 | 130.9° | 123.7° |
| C10 | N4 | C17 | C16 | 162.6° | 177.6° |
| C10 | N4 | C14 | C15 | 161.1° | 177.6° |
| C10 | N4 | C17 | H9 | 77.3° | 62.5° |
| C10 | N4 | C17 | H10 | 42.6° | 57.7° |
| N4 | C10 | C11 | H12 | 56.9° | 60.0° |
| N4 | C10 | C11 | H13 | 63.1° | 60.0° |
| N4 | C10 | C11 | H14 | 176.9° | 180.0° |
| N4 | C10 | C12 | H15 | 37.4° | 54.7° |
| N4 | C10 | C12 | H16 | 80.8° | 65.4° |
| C10 | N4 | C14 | H17 | 78.9° | 57.7° |
| C10 | N4 | C14 | H18 | 41.1° | 62.4° |
| N4 | C10 | C9 | H25 | 178.8° | 63.2° |
| N4 | C10 | C9 | H26 | 63.4° | 176.8° |
| N4 | C17 | C16 | H9 | 120.0° | 119.9° |
| N4 | C17 | C16 | H10 | 120.0° | 119.9° |
| N4 | C17 | C16 | O1 | 33.2° | 56.9° |
| C17 | N4 | C14 | C15 | 67.5° | 58.7° |
| N4 | C17 | H9 | H10 | 119.9° | 120.2° |
| C17 | N4 | C14 | H17 | 52.5° | 178.6° |
| C17 | N4 | C14 | H18 | 172.5° | 61.3° |
| N4 | C17 | C16 | H19 | 153.5° | 63.0° |
| N4 | C17 | C16 | H20 | 87.2° | 176.8° |
| C16 | C17 | N4 | C14 | 31.7° | 58.7° |
| C17 | C16 | O1 | H19 | 120.3° | 119.9° |
| C17 | C16 | O1 | H20 | 120.3° | 119.9° |
| C17 | C16 | O1 | C15 | 67.9° | 58.6° |
| C16 | C17 | H9 | H10 | 120.0° | 120.1° |
| C17 | C16 | H19 | H20 | 119.0° | 120.1° |
| N4 | C14 | C15 | H17 | 120.0° | 119.9° |
| N4 | C14 | C15 | H18 | 120.0° | 120.0° |
| N4 | C14 | C15 | O1 | 34.1° | 56.8° |
| N4 | C14 | C15 | H7 | 154.4° | 176.8° |
| N4 | C14 | C15 | H8 | 86.2° | 63.1° |
| C14 | N4 | C17 | H9 | 151.8° | 61.3° |
| C14 | N4 | C17 | H10 | 88.3° | 178.5° |
| N4 | C14 | H17 | H18 | 120.0° | 120.2° |
| C16 | O1 | C15 | C14 | 30.8° | 58.6° |
| C16 | O1 | C15 | H7 | 89.5° | 178.6° |
| C16 | O1 | C15 | H8 | 151.1° | 61.3° |
| O1 | C16 | C17 | H9 | 86.8° | 63.1° |
| O1 | C16 | C17 | H10 | 153.2° | 176.8° |
| O1 | C16 | H19 | H20 | 119.1° | 120.2° |
| C14 | C15 | O1 | H7 | 120.3° | 120.0° |
| C14 | C15 | O1 | H8 | 120.3° | 119.9° |
| C14 | C15 | H7 | H8 | 119.0° | 120.1° |
| C15 | C14 | H17 | H18 | 120.0° | 120.0° |
| O1 | C15 | H7 | H8 | 119.0° | 120.0° |
| O1 | C15 | C14 | H17 | 85.9° | 176.8° |
| O1 | C15 | C14 | H18 | 154.1° | 63.2° |
| C15 | O1 | C16 | H19 | 171.8° | 61.3° |
| C15 | O1 | C16 | H20 | 52.5° | 178.5° |
| H1 | N3 | C9 | H25 | 151.5° | 114.9° |
| H1 | N3 | C9 | H26 | 90.7° | 125.0° |
| H2 | C5 | C6 | H3 | 0.1° | 0.0° |
| H4 | C13 | H5 | H6 | 120.0° | 120.0° |
| H4 | C13 | C12 | H15 | 59.1° | 56.7° |
| H4 | C13 | C12 | H16 | 59.1° | 176.7° |
| H5 | C13 | C12 | H15 | 60.9° | 63.3° |
| H5 | C13 | C12 | H16 | 179.1° | 56.7° |
| H6 | C13 | C12 | H15 | 179.1° | 176.7° |
| H6 | C13 | C12 | H16 | 60.9° | 63.3° |
| H7 | C15 | C14 | H17 | 34.5° | 63.2° |
| H7 | C15 | C14 | H18 | 85.5° | 56.8° |
| H8 | C15 | C14 | H17 | 153.8° | 56.9° |
| H8 | C15 | C14 | H18 | 33.8° | 176.9° |
| H9 | C17 | C16 | H19 | 33.5° | 177.0° |
| H9 | C17 | C16 | H20 | 152.8° | 56.8° |
| H10 | C17 | C16 | H19 | 86.5° | 56.9° |
| H10 | C17 | C16 | H20 | 32.9° | 63.3° |
| H12 | C11 | H13 | H14 | 120.0° | 120.0° |
| H21 | C18 | C19 | H22 | 0.2° | 0.0° |
| H23 | C2 | C3 | H24 | 0.0° | 0.1° |
