GWJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.52Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | O2 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | sing | 1.40Å | 1.34Å | Aromatic |
| C2 | C7 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | doub | 1.38Å | 1.45Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.50Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.36Å | Aromatic |
| C4 | CL | sing | 1.74Å | 1.70Å | |
| C7 | O1 | doub | 1.22Å | 1.21Å | |
| C7 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | CL1 | sing | 1.74Å | 1.72Å | |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C26 | sing | 1.43Å | 1.42Å | |
| O2 | C15 | sing | 1.43Å | 1.45Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C16 | O3 | doub | 1.21Å | 1.23Å | |
| C16 | N1 | sing | 1.35Å | 1.38Å | |
| N1 | C17 | sing | 1.40Å | 1.37Å | |
| C17 | C18 | doub | 1.39Å | 1.53Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.37Å | Aromatic |
| C18 | C23 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.38Å | 1.35Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.49Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | S | sing | 1.76Å | 1.78Å | |
| C21 | C22 | doub | 1.38Å | 1.47Å | Aromatic |
| N3 | S | sing | 1.66Å | 1.62Å | |
| S | O4 | doub | 1.42Å | 1.46Å | |
| S | O5 | doub | 1.42Å | 1.44Å | |
| C26 | N2 | trip | 1.14Å | 1.15Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.3° | 119.7° |
| C2 | C1 | O2 | 117.4° | 120.2° |
| C1 | C2 | C3 | 119.9° | 119.6° |
| C1 | C2 | C7 | 121.6° | 120.2° |
| C6 | C1 | O2 | 124.2° | 120.2° |
| C1 | C6 | C5 | 119.7° | 120.1° |
| C1 | C6 | H6 | 120.2° | 119.9° |
| C1 | O2 | C15 | 123.0° | 117.0° |
| C3 | C2 | C7 | 118.5° | 120.2° |
| C2 | C3 | C4 | 121.7° | 119.9° |
| C2 | C3 | H3 | 119.2° | 120.0° |
| C2 | C7 | O1 | 118.4° | 120.0° |
| C2 | C7 | C8 | 123.2° | 120.0° |
| C3 | C4 | C5 | 120.8° | 120.3° |
| C3 | C4 | CL | 116.6° | 119.8° |
| C4 | C3 | H3 | 119.2° | 120.1° |
| C6 | C5 | C4 | 119.5° | 120.4° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C6 | C5 | H5 | 120.2° | 119.8° |
| C5 | C4 | CL | 122.6° | 119.9° |
| C4 | C5 | H5 | 120.2° | 119.8° |
| O1 | C7 | C8 | 118.4° | 120.0° |
| C7 | C8 | C9 | 117.8° | 120.1° |
| C7 | C8 | C13 | 122.7° | 120.1° |
| C9 | C8 | C13 | 119.5° | 119.9° |
| C8 | C9 | C10 | 121.0° | 120.1° |
| C8 | C9 | H9 | 119.5° | 119.9° |
| C8 | C13 | C12 | 119.2° | 119.7° |
| C8 | C13 | H13 | 120.4° | 120.2° |
| C9 | C10 | C11 | 120.4° | 120.3° |
| C9 | C10 | CL1 | 118.3° | 119.8° |
| C10 | C9 | H9 | 119.5° | 119.9° |
| C11 | C10 | CL1 | 121.3° | 119.9° |
| C10 | C11 | C12 | 119.5° | 120.1° |
| C10 | C11 | H11 | 120.2° | 119.9° |
| C11 | C12 | C13 | 120.4° | 119.9° |
| C11 | C12 | C26 | 119.0° | 120.0° |
| C12 | C11 | H11 | 120.3° | 120.0° |
| C13 | C12 | C26 | 120.6° | 120.1° |
| C12 | C13 | H13 | 120.4° | 120.1° |
| C12 | C26 | N2 | 179.0° | 180.0° |
| O2 | C15 | C16 | 105.7° | 109.4° |
| O2 | C15 | H15 | 110.7° | 109.5° |
| O2 | C15 | H15A | 111.6° | 109.5° |
| C15 | C16 | O3 | 114.7° | 120.0° |
| C15 | C16 | N1 | 120.3° | 120.0° |
| C16 | C15 | H15 | 110.8° | 109.5° |
| C16 | C15 | H15A | 111.5° | 109.5° |
| O3 | C16 | N1 | 125.0° | 120.0° |
| C16 | N1 | C17 | 130.6° | 120.0° |
| C16 | N1 | HN1 | 114.7° | 120.0° |
| N1 | C17 | C18 | 120.3° | 120.1° |
| N1 | C17 | C22 | 122.4° | 120.0° |
| C17 | N1 | HN1 | 114.7° | 120.0° |
| C18 | C17 | C22 | 117.4° | 119.8° |
| C17 | C18 | C23 | 122.6° | 120.0° |
| C17 | C18 | C19 | 119.5° | 119.9° |
| C17 | C22 | C21 | 122.3° | 119.9° |
| C17 | C22 | H22 | 118.9° | 120.0° |
| C23 | C18 | C19 | 117.9° | 120.1° |
| C18 | C23 | H23 | 109.5° | 109.4° |
| C18 | C23 | H23A | 109.5° | 109.4° |
| C18 | C23 | H23B | 109.4° | 109.4° |
| C18 | C19 | C20 | 121.7° | 120.1° |
| C18 | C19 | H19 | 119.1° | 120.0° |
| C19 | C20 | C21 | 119.0° | 120.1° |
| C19 | C20 | S | 120.1° | 119.9° |
| C20 | C19 | H19 | 119.1° | 119.9° |
| C21 | C20 | S | 120.9° | 120.0° |
| C20 | C21 | C22 | 120.1° | 120.1° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| C20 | S | N3 | 103.8° | 107.2° |
| C20 | S | O4 | 109.8° | 106.4° |
| C20 | S | O5 | 109.5° | 106.4° |
| C22 | C21 | H21 | 120.0° | 119.9° |
| C21 | C22 | H22 | 118.9° | 120.1° |
| N3 | S | O4 | 108.5° | 106.4° |
| N3 | S | O5 | 113.0° | 106.4° |
| S | N3 | HN3 | 109.5° | 119.9° |
| S | N3 | HN3A | 109.4° | 120.0° |
| O4 | S | O5 | 111.8° | 123.2° |
| H15 | C15 | H15A | 106.6° | 109.5° |
| H23 | C23 | H23A | 109.4° | 109.5° |
| H23 | C23 | H23B | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.5° |
| HN3 | N3 | HN3A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C7 | 179.1° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C1 | C2 | C7 | O1 | 42.5° | 104.3° |
| C1 | C2 | C7 | C8 | 137.3° | 75.7° |
| C2 | C1 | O2 | C15 | 156.4° | 180.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C6 | H6 | 179.2° | 179.9° |
| C6 | C1 | C2 | C3 | 0.9° | 0.0° |
| C6 | C1 | C2 | C7 | 178.2° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C1 | O2 | C15 | 23.6° | 0.3° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| O2 | C1 | C2 | C3 | 179.0° | 179.7° |
| O2 | C1 | C2 | C7 | 1.8° | 0.3° |
| O2 | C1 | C6 | C5 | 179.2° | 179.7° |
| C1 | O2 | C15 | C16 | 83.7° | 180.0° |
| O2 | C1 | C6 | H6 | 0.8° | 0.3° |
| C1 | O2 | C15 | H15 | 156.3° | 60.0° |
| C1 | O2 | C15 | H15A | 37.7° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | CL | 179.6° | 180.0° |
| C3 | C2 | C7 | O1 | 136.6° | 75.7° |
| C3 | C2 | C7 | C8 | 43.6° | 104.3° |
| C7 | C2 | C3 | C4 | 178.8° | 180.0° |
| C2 | C7 | O1 | C8 | 179.8° | 180.0° |
| C2 | C7 | C8 | C9 | 40.8° | 175.1° |
| C2 | C7 | C8 | C13 | 138.1° | 4.7° |
| C7 | C2 | C3 | H3 | 1.1° | 0.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | CL | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | CL | 179.5° | 180.0° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| CL | C4 | C3 | H3 | 0.4° | 0.0° |
| CL | C4 | C5 | H5 | 0.5° | 0.0° |
| O1 | C7 | C8 | C9 | 139.0° | 4.9° |
| O1 | C7 | C8 | C13 | 42.1° | 175.3° |
| C7 | C8 | C9 | C13 | 178.9° | 179.8° |
| C7 | C8 | C9 | C10 | 179.0° | 180.0° |
| C7 | C8 | C13 | C12 | 179.2° | 179.7° |
| C7 | C8 | C9 | H9 | 1.0° | 0.0° |
| C7 | C8 | C13 | H13 | 0.8° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C8 | C9 | C10 | CL1 | 179.7° | 180.0° |
| C9 | C8 | C13 | C12 | 0.3° | 0.5° |
| C9 | C8 | C13 | H13 | 179.7° | 179.7° |
| C13 | C8 | C9 | C10 | 0.0° | 0.2° |
| C8 | C13 | C12 | C11 | 0.1° | 0.5° |
| C8 | C13 | C12 | H13 | 180.0° | 179.8° |
| C8 | C13 | C12 | C26 | 179.6° | 179.8° |
| C13 | C8 | C9 | H9 | 180.0° | 179.8° |
| C9 | C10 | C11 | CL1 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.6° | 0.1° |
| C9 | C10 | C11 | H11 | 179.4° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.4° | 0.3° |
| C10 | C11 | C12 | C26 | 180.0° | 180.0° |
| C11 | C10 | C9 | H9 | 179.6° | 180.0° |
| CL1 | C10 | C11 | C12 | 179.5° | 180.0° |
| CL1 | C10 | C9 | H9 | 0.3° | 0.0° |
| CL1 | C10 | C11 | H11 | 0.5° | 0.0° |
| C11 | C12 | C13 | C26 | 179.7° | 179.7° |
| C11 | C12 | C26 | N2 | 5.3° | 78.7° |
| C11 | C12 | C13 | H13 | 179.9° | 179.7° |
| C13 | C12 | C26 | N2 | 174.3° | 101.0° |
| C13 | C12 | C11 | H11 | 179.6° | 179.8° |
| C26 | C12 | C11 | H11 | 0.1° | 0.0° |
| C26 | C12 | C13 | H13 | 0.4° | 0.1° |
| O2 | C15 | C16 | H15 | 120.0° | 120.0° |
| O2 | C15 | C16 | H15A | 121.4° | 120.0° |
| O2 | C15 | C16 | O3 | 158.0° | 0.0° |
| O2 | C15 | C16 | N1 | 21.8° | 180.0° |
| O2 | C15 | H15 | H15A | 121.5° | 120.0° |
| C15 | C16 | O3 | N1 | 179.8° | 180.0° |
| C15 | C16 | N1 | C17 | 168.9° | 175.2° |
| C16 | C15 | H15 | H15A | 121.5° | 120.0° |
| C15 | C16 | N1 | HN1 | 11.1° | 4.7° |
| O3 | C16 | N1 | C17 | 10.9° | 4.9° |
| O3 | C16 | C15 | H15 | 82.0° | 120.0° |
| O3 | C16 | C15 | H15A | 36.6° | 120.0° |
| O3 | C16 | N1 | HN1 | 169.1° | 175.2° |
| C16 | N1 | C17 | HN1 | 180.0° | 179.9° |
| C16 | N1 | C17 | C18 | 146.6° | 146.0° |
| C16 | N1 | C17 | C22 | 33.7° | 34.3° |
| N1 | C16 | C15 | H15 | 98.2° | 60.0° |
| N1 | C16 | C15 | H15A | 143.2° | 60.0° |
| N1 | C17 | C18 | C22 | 179.7° | 179.7° |
| N1 | C17 | C18 | C23 | 0.0° | 0.0° |
| N1 | C17 | C18 | C19 | 179.4° | 180.0° |
| N1 | C17 | C22 | C21 | 179.8° | 179.7° |
| N1 | C17 | C22 | H22 | 0.2° | 0.0° |
| C17 | C18 | C23 | C19 | 179.4° | 180.0° |
| C17 | C18 | C19 | C20 | 0.5° | 0.0° |
| C18 | C17 | C22 | C21 | 0.1° | 0.6° |
| C18 | C17 | N1 | HN1 | 33.4° | 33.9° |
| C17 | C18 | C23 | H23 | 123.5° | 90.0° |
| C17 | C18 | C23 | H23A | 3.5° | 150.0° |
| C17 | C18 | C23 | H23B | 116.5° | 30.0° |
| C17 | C18 | C19 | H19 | 179.5° | 180.0° |
| C18 | C17 | C22 | H22 | 179.9° | 179.7° |
| C22 | C17 | C18 | C23 | 179.7° | 179.7° |
| C22 | C17 | C18 | C19 | 0.3° | 0.3° |
| C17 | C22 | C21 | C20 | 0.4° | 0.6° |
| C17 | C22 | C21 | H22 | 180.0° | 179.7° |
| C22 | C17 | N1 | HN1 | 146.3° | 145.8° |
| C17 | C22 | C21 | H21 | 179.6° | 179.6° |
| C23 | C18 | C19 | C20 | 179.9° | 180.0° |
| C18 | C23 | H23 | H23A | 120.0° | 120.0° |
| C18 | C23 | H23 | H23B | 120.0° | 119.9° |
| C18 | C23 | H23A | H23B | 120.0° | 120.0° |
| C23 | C18 | C19 | H19 | 0.1° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C18 | C19 | C20 | S | 179.2° | 180.0° |
| C19 | C18 | C23 | H23 | 55.9° | 90.0° |
| C19 | C18 | C23 | H23A | 175.9° | 30.0° |
| C19 | C18 | C23 | H23B | 64.1° | 150.0° |
| C19 | C20 | C21 | S | 179.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.3° |
| C19 | C20 | S | N3 | 125.0° | 90.0° |
| C19 | C20 | S | O4 | 9.1° | 156.5° |
| C19 | C20 | S | O5 | 114.0° | 23.5° |
| C19 | C20 | C21 | H21 | 179.7° | 179.9° |
| C20 | C21 | C22 | H21 | 180.0° | 179.7° |
| C21 | C20 | S | N3 | 56.0° | 90.0° |
| C21 | C20 | S | O4 | 171.9° | 23.5° |
| C21 | C20 | S | O5 | 65.0° | 156.4° |
| C21 | C20 | C19 | H19 | 179.8° | 180.0° |
| C20 | C21 | C22 | H22 | 179.6° | 179.7° |
| S | C20 | C21 | C22 | 178.7° | 179.7° |
| C20 | S | N3 | O4 | 116.8° | 113.5° |
| C20 | S | N3 | O5 | 118.6° | 113.5° |
| C20 | S | O4 | O5 | 121.8° | 123.0° |
| S | C20 | C19 | H19 | 0.8° | 0.1° |
| S | C20 | C21 | H21 | 1.3° | 0.0° |
| C20 | S | N3 | HN3 | 151.8° | 150.0° |
| C20 | S | N3 | HN3A | 31.8° | 30.1° |
| N3 | S | O4 | O5 | 125.3° | 123.0° |
| S | N3 | HN3 | HN3A | 120.0° | 179.9° |
| O4 | S | N3 | HN3 | 35.0° | 36.5° |
| O4 | S | N3 | HN3A | 85.0° | 143.6° |
| O5 | S | N3 | HN3 | 89.6° | 96.4° |
| O5 | S | N3 | HN3A | 150.4° | 83.5° |
| H6 | C6 | C5 | H5 | 0.1° | 0.0° |
| H23 | C23 | H23A | H23B | 120.0° | 120.1° |
| H21 | C21 | C22 | H22 | 0.4° | 0.0° |
