GWE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.51Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| C2 | C7 | sing | 1.47Å | 1.51Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.48Å | Aromatic |
| C4 | CL1 | sing | 1.74Å | 1.73Å | |
| C5 | C4 | doub | 1.39Å | 1.36Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.50Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.48Å | 1.53Å | |
| O1 | C7 | doub | 1.22Å | 1.22Å | |
| C8 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | F4 | sing | 1.35Å | 1.33Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C12 | sing | 1.51Å | 1.53Å | |
| C14 | F1 | sing | 1.40Å | 1.35Å | |
| F2 | C14 | sing | 1.40Å | 1.36Å | |
| F3 | C14 | sing | 1.40Å | 1.36Å | |
| O2 | C1 | sing | 1.36Å | 1.37Å | |
| C15 | O2 | sing | 1.43Å | 1.46Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | N1 | sing | 1.35Å | 1.39Å | |
| O3 | C16 | doub | 1.21Å | 1.23Å | |
| N1 | C17 | sing | 1.40Å | 1.38Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.39Å | 1.51Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.35Å | Aromatic |
| C18 | C23 | sing | 1.51Å | 1.51Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | sing | 1.38Å | 1.50Å | Aromatic |
| C20 | S1 | sing | 1.81Å | 1.77Å | |
| C21 | C20 | doub | 1.38Å | 1.34Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.48Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| S1 | N2 | sing | 1.75Å | 1.63Å | |
| S1 | O5 | sing | 1.66Å | 1.68Å | |
| N2 | HNS | sing | 1.01Å | 1.00Å | |
| N2 | HNSA | sing | 1.01Å | 1.00Å | |
| O4 | S1 | sing | 1.66Å | 1.68Å | |
| O4 | H18 | sing | 0.97Å | 0.95Å | |
| O5 | H191 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 118.6° | 119.6° |
| C1 | C2 | C7 | 119.5° | 120.2° |
| C2 | C1 | C6 | 118.9° | 119.7° |
| C2 | C1 | O2 | 117.3° | 120.2° |
| C3 | C2 | C7 | 121.9° | 120.2° |
| C2 | C3 | H3 | 119.1° | 120.0° |
| C2 | C3 | C4 | 121.8° | 119.9° |
| C2 | C7 | C8 | 124.0° | 120.0° |
| C2 | C7 | O1 | 118.9° | 120.0° |
| H3 | C3 | C4 | 119.1° | 120.1° |
| C3 | C4 | CL1 | 118.7° | 119.9° |
| C3 | C4 | C5 | 120.3° | 120.3° |
| CL1 | C4 | C5 | 121.0° | 119.8° |
| C4 | C5 | H5 | 120.2° | 119.8° |
| C4 | C5 | C6 | 119.6° | 120.4° |
| H5 | C5 | C6 | 120.2° | 119.8° |
| C1 | C6 | C5 | 120.8° | 120.1° |
| C1 | C6 | H6 | 119.6° | 119.9° |
| C6 | C1 | O2 | 123.8° | 120.2° |
| C5 | C6 | H6 | 119.6° | 119.9° |
| C8 | C7 | O1 | 117.2° | 120.0° |
| C7 | C8 | C13 | 121.2° | 120.2° |
| C7 | C8 | C9 | 120.1° | 120.2° |
| C13 | C8 | C9 | 118.7° | 119.7° |
| C8 | C13 | C12 | 121.8° | 119.9° |
| C8 | C13 | H13 | 119.1° | 120.0° |
| C8 | C9 | C10 | 119.7° | 119.9° |
| C8 | C9 | H9 | 120.2° | 120.1° |
| C10 | C9 | H9 | 120.2° | 120.1° |
| C9 | C10 | C11 | 120.3° | 120.1° |
| C9 | C10 | F4 | 120.5° | 120.0° |
| C11 | C10 | F4 | 119.2° | 119.9° |
| C10 | C11 | H11 | 119.9° | 119.9° |
| C10 | C11 | C12 | 120.2° | 120.3° |
| H11 | C11 | C12 | 119.9° | 119.9° |
| C11 | C12 | C13 | 119.4° | 120.2° |
| C11 | C12 | C14 | 121.8° | 119.9° |
| C12 | C13 | H13 | 119.1° | 120.1° |
| C13 | C12 | C14 | 118.9° | 119.9° |
| C12 | C14 | F1 | 111.2° | 109.4° |
| C12 | C14 | F2 | 108.6° | 109.5° |
| C12 | C14 | F3 | 110.6° | 109.5° |
| F1 | C14 | F2 | 109.5° | 109.5° |
| F1 | C14 | F3 | 108.3° | 109.5° |
| F2 | C14 | F3 | 108.6° | 109.5° |
| C1 | O2 | C15 | 122.0° | 117.0° |
| O2 | C15 | C16 | 105.1° | 109.5° |
| O2 | C15 | H15 | 111.0° | 109.5° |
| O2 | C15 | H15A | 111.9° | 109.4° |
| C16 | C15 | H15 | 111.0° | 109.5° |
| C16 | C15 | H15A | 111.9° | 109.5° |
| C15 | C16 | N1 | 118.6° | 120.0° |
| C15 | C16 | O3 | 117.3° | 120.0° |
| H15 | C15 | H15A | 106.1° | 109.5° |
| N1 | C16 | O3 | 124.1° | 120.0° |
| C16 | N1 | C17 | 128.3° | 120.0° |
| C16 | N1 | HN1 | 115.8° | 120.0° |
| C17 | N1 | HN1 | 115.8° | 120.0° |
| N1 | C17 | C18 | 117.0° | 120.1° |
| N1 | C17 | C22 | 124.6° | 120.1° |
| C17 | C18 | C19 | 119.2° | 120.0° |
| C17 | C18 | C23 | 122.5° | 120.0° |
| C18 | C17 | C22 | 118.4° | 119.8° |
| C19 | C18 | C23 | 118.4° | 120.0° |
| C18 | C19 | H19 | 119.3° | 120.0° |
| C18 | C19 | C20 | 121.4° | 120.1° |
| C18 | C23 | H23 | 109.5° | 109.5° |
| C18 | C23 | H23A | 109.4° | 109.5° |
| C18 | C23 | H23B | 109.5° | 109.5° |
| H19 | C19 | C20 | 119.3° | 119.9° |
| C19 | C20 | S1 | 119.8° | 119.9° |
| C19 | C20 | C21 | 119.8° | 120.1° |
| S1 | C20 | C21 | 120.4° | 119.9° |
| C20 | S1 | N2 | 108.6° | 180.0° |
| C20 | S1 | O5 | 109.3° | 90.0° |
| C20 | S1 | O4 | 110.1° | 90.0° |
| C20 | C21 | H21 | 120.2° | 120.0° |
| C20 | C21 | C22 | 119.6° | 120.0° |
| H21 | C21 | C22 | 120.2° | 120.0° |
| C17 | C22 | C21 | 121.7° | 120.0° |
| C17 | C22 | H22 | 119.2° | 120.0° |
| C21 | C22 | H22 | 119.2° | 120.0° |
| H23 | C23 | H23A | 109.5° | 109.4° |
| H23 | C23 | H23B | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.5° |
| N2 | S1 | O5 | 108.6° | 90.0° |
| S1 | N2 | HNS | 109.5° | 111.1° |
| S1 | N2 | HNSA | 109.5° | 111.0° |
| N2 | S1 | O4 | 109.3° | 90.0° |
| O5 | S1 | O4 | 110.9° | 120.0° |
| S1 | O5 | H191 | 109.5° | 114.0° |
| HNS | N2 | HNSA | 109.5° | 111.0° |
| S1 | O4 | H18 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 178.4° | 179.9° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | O2 | 178.6° | 179.7° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C1 | C2 | C7 | C8 | 134.0° | 75.6° |
| C1 | C2 | C7 | O1 | 45.0° | 104.4° |
| C2 | C1 | O2 | C15 | 162.6° | 180.0° |
| C2 | C3 | H3 | C4 | 180.0° | 180.0° |
| C2 | C3 | C4 | CL1 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | C6 | 0.4° | 0.0° |
| C3 | C2 | C7 | C8 | 44.5° | 104.3° |
| C3 | C2 | C7 | O1 | 136.6° | 75.7° |
| C3 | C2 | C1 | O2 | 178.3° | 179.8° |
| C7 | C2 | C3 | H3 | 1.8° | 0.0° |
| C7 | C2 | C3 | C4 | 178.2° | 180.0° |
| C7 | C2 | C1 | C6 | 178.1° | 180.0° |
| C2 | C7 | C8 | O1 | 179.0° | 180.0° |
| C2 | C7 | C8 | C13 | 23.6° | 4.9° |
| C2 | C7 | C8 | C9 | 157.2° | 174.8° |
| C7 | C2 | C1 | O2 | 3.2° | 0.3° |
| H3 | C3 | C4 | CL1 | 0.6° | 0.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| C3 | C4 | CL1 | C5 | 179.5° | 180.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| CL1 | C4 | C5 | H5 | 0.7° | 0.0° |
| CL1 | C4 | C5 | C6 | 179.3° | 180.0° |
| C4 | C5 | H5 | C6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| H5 | C5 | C6 | C1 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | O2 | C15 | 16.1° | 0.3° |
| C5 | C6 | C1 | O2 | 178.3° | 179.7° |
| H6 | C6 | C1 | O2 | 1.7° | 0.3° |
| C7 | C8 | C13 | C9 | 179.2° | 179.7° |
| C7 | C8 | C9 | C10 | 178.5° | 179.9° |
| C7 | C8 | C9 | H9 | 1.4° | 0.1° |
| C7 | C8 | C13 | C12 | 178.9° | 179.8° |
| C7 | C8 | C13 | H13 | 1.1° | 0.0° |
| O1 | C7 | C8 | C13 | 155.4° | 175.1° |
| O1 | C7 | C8 | C9 | 23.9° | 5.2° |
| C13 | C8 | C9 | C10 | 0.7° | 0.3° |
| C13 | C8 | C9 | H9 | 179.3° | 179.7° |
| C8 | C13 | C12 | C11 | 0.2° | 0.5° |
| C8 | C13 | C12 | H13 | 180.0° | 179.8° |
| C8 | C13 | C12 | C14 | 179.4° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.9° | 0.0° |
| C8 | C9 | C10 | F4 | 178.0° | 180.0° |
| C9 | C8 | C13 | C12 | 0.4° | 0.5° |
| C9 | C8 | C13 | H13 | 179.6° | 179.7° |
| C9 | C10 | C11 | F4 | 178.9° | 179.9° |
| C9 | C10 | C11 | H11 | 179.3° | 179.9° |
| C9 | C10 | C11 | C12 | 0.7° | 0.1° |
| H9 | C9 | C10 | C11 | 179.1° | 179.9° |
| H9 | C9 | C10 | F4 | 2.0° | 0.0° |
| C10 | C11 | H11 | C12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.2° |
| C10 | C11 | C12 | C14 | 179.2° | 180.0° |
| F4 | C10 | C11 | H11 | 1.8° | 0.0° |
| F4 | C10 | C11 | C12 | 178.2° | 180.0° |
| H11 | C11 | C12 | C13 | 179.6° | 179.8° |
| H11 | C11 | C12 | C14 | 0.8° | 0.0° |
| C11 | C12 | C13 | C14 | 179.6° | 179.8° |
| C11 | C12 | C13 | H13 | 179.8° | 179.7° |
| C11 | C12 | C14 | F1 | 26.4° | 0.0° |
| C11 | C12 | C14 | F2 | 94.1° | 120.0° |
| C11 | C12 | C14 | F3 | 146.8° | 120.0° |
| C13 | C12 | C14 | F1 | 154.0° | 179.8° |
| C13 | C12 | C14 | F2 | 85.4° | 59.8° |
| C13 | C12 | C14 | F3 | 33.6° | 60.2° |
| H13 | C13 | C12 | C14 | 0.6° | 0.1° |
| C12 | C14 | F1 | F2 | 120.0° | 120.0° |
| C12 | C14 | F1 | F3 | 121.7° | 120.0° |
| C12 | C14 | F2 | F3 | 120.3° | 120.0° |
| F1 | C14 | F2 | F3 | 118.1° | 120.1° |
| C1 | O2 | C15 | C16 | 89.8° | 180.0° |
| C1 | O2 | C15 | H15 | 150.2° | 60.0° |
| C1 | O2 | C15 | H15A | 31.9° | 60.0° |
| O2 | C15 | C16 | H15 | 120.0° | 120.0° |
| O2 | C15 | C16 | H15A | 121.7° | 120.0° |
| O2 | C15 | H15 | H15A | 121.8° | 119.9° |
| O2 | C15 | C16 | N1 | 23.4° | 180.0° |
| O2 | C15 | C16 | O3 | 156.6° | 0.0° |
| C16 | C15 | H15 | H15A | 121.8° | 120.1° |
| C15 | C16 | N1 | O3 | 180.0° | 180.0° |
| C15 | C16 | N1 | C17 | 160.5° | 175.2° |
| C15 | C16 | N1 | HN1 | 19.5° | 4.8° |
| H15 | C15 | C16 | N1 | 96.6° | 60.0° |
| H15 | C15 | C16 | O3 | 83.4° | 120.0° |
| H15A | C15 | C16 | N1 | 145.1° | 60.0° |
| H15A | C15 | C16 | O3 | 34.9° | 119.9° |
| C16 | N1 | C17 | HN1 | 180.0° | 180.0° |
| C16 | N1 | C17 | C18 | 162.1° | 146.1° |
| C16 | N1 | C17 | C22 | 18.0° | 34.2° |
| O3 | C16 | N1 | C17 | 19.5° | 4.8° |
| O3 | C16 | N1 | HN1 | 160.5° | 175.1° |
| N1 | C17 | C18 | C22 | 179.8° | 179.7° |
| N1 | C17 | C18 | C19 | 180.0° | 180.0° |
| N1 | C17 | C18 | C23 | 1.2° | 0.1° |
| N1 | C17 | C22 | C21 | 179.8° | 179.7° |
| N1 | C17 | C22 | H22 | 0.2° | 0.1° |
| HN1 | N1 | C17 | C18 | 17.9° | 33.9° |
| HN1 | N1 | C17 | C22 | 162.0° | 145.8° |
| C17 | C18 | C19 | C23 | 178.8° | 179.9° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.1° |
| C18 | C17 | C22 | C21 | 0.0° | 0.5° |
| C18 | C17 | C22 | H22 | 179.9° | 179.6° |
| C17 | C18 | C23 | H23 | 127.3° | 90.0° |
| C17 | C18 | C23 | H23A | 7.3° | 150.0° |
| C17 | C18 | C23 | H23B | 112.7° | 30.0° |
| C18 | C19 | H19 | C20 | 180.0° | 179.9° |
| C18 | C19 | C20 | S1 | 179.3° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C19 | C18 | C17 | C22 | 0.1° | 0.3° |
| C19 | C18 | C23 | H23 | 51.4° | 90.1° |
| C19 | C18 | C23 | H23A | 171.5° | 29.9° |
| C19 | C18 | C23 | H23B | 68.5° | 149.9° |
| C23 | C18 | C19 | H19 | 1.4° | 0.1° |
| C23 | C18 | C19 | C20 | 178.6° | 180.0° |
| C23 | C18 | C17 | C22 | 178.6° | 179.8° |
| C18 | C23 | H23 | H23A | 120.0° | 120.0° |
| C18 | C23 | H23 | H23B | 120.0° | 120.0° |
| C18 | C23 | H23A | H23B | 120.0° | 120.1° |
| H19 | C19 | C20 | S1 | 0.8° | 0.0° |
| H19 | C19 | C20 | C21 | 179.9° | 180.0° |
| C19 | C20 | S1 | C21 | 179.4° | 179.9° |
| C19 | C20 | C21 | H21 | 179.9° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.4° |
| C19 | C20 | S1 | N2 | 110.5° | 57.1° |
| C19 | C20 | S1 | O5 | 7.9° | 180.0° |
| C19 | C20 | S1 | O4 | 129.9° | 60.0° |
| S1 | C20 | C21 | H21 | 0.6° | 0.0° |
| S1 | C20 | C21 | C22 | 179.4° | 179.7° |
| C20 | S1 | N2 | O5 | 118.8° | 122.9° |
| C20 | S1 | N2 | O4 | 120.1° | 2.9° |
| C20 | S1 | O5 | O4 | 121.5° | 90.0° |
| C20 | S1 | N2 | HNS | 83.4° | 53.2° |
| C20 | S1 | N2 | HNSA | 36.6° | 177.2° |
| C20 | S1 | O4 | H18 | 150.6° | 0.0° |
| C20 | S1 | O5 | H191 | 130.8° | 180.0° |
| C20 | C21 | H21 | C22 | 180.0° | 179.7° |
| C20 | C21 | C22 | C17 | 0.1° | 0.6° |
| C20 | C21 | C22 | H22 | 179.9° | 179.6° |
| C21 | C20 | S1 | N2 | 68.9° | 122.8° |
| C21 | C20 | S1 | O5 | 172.7° | 0.0° |
| C21 | C20 | S1 | O4 | 50.7° | 120.0° |
| H21 | C21 | C22 | C17 | 179.9° | 179.7° |
| H21 | C21 | C22 | H22 | 0.1° | 0.1° |
| C17 | C22 | C21 | H22 | 180.0° | 179.8° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
| N2 | S1 | O5 | O4 | 120.1° | 90.0° |
| S1 | N2 | HNS | HNSA | 120.1° | 124.0° |
| N2 | S1 | O4 | H18 | 90.2° | 180.0° |
| N2 | S1 | O5 | H191 | 12.4° | 0.0° |
| O5 | S1 | N2 | HNS | 157.7° | 176.1° |
| O5 | S1 | N2 | HNSA | 82.2° | 60.0° |
| O5 | S1 | O4 | H18 | 29.5° | 90.0° |
| HNS | N2 | S1 | O4 | 36.6° | 56.1° |
| HNSA | N2 | S1 | O4 | 156.7° | 180.0° |
| O4 | S1 | O5 | H191 | 107.7° | 90.0° |
