WSI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL27 | C26 | sing | 1.74Å | 1.75Å | |
| C26 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | N22 | sing | 1.40Å | 1.42Å | |
| N22 | C20 | sing | 1.35Å | 1.38Å | |
| O21 | C20 | doub | 1.22Å | 1.22Å | |
| O1 | C2 | doub | 1.21Å | 1.26Å | |
| C20 | C18 | sing | 1.48Å | 1.49Å | |
| O3 | C2 | sing | 1.35Å | 1.27Å | |
| C2 | C4 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N10 | C9 | sing | 1.39Å | 1.43Å | |
| N10 | S11 | sing | 1.66Å | 1.71Å | |
| O13 | S11 | doub | 1.42Å | 1.45Å | |
| C14 | S11 | sing | 1.76Å | 1.78Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| S11 | O12 | doub | 1.42Å | 1.45Å | |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C25 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| C29 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| N10 | H13 | sing | 0.97Å | 1.00Å | |
| N22 | H14 | sing | 0.97Å | 1.00Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL27 | C26 | C28 | 119.3° | 119.9° |
| CL27 | C26 | C25 | 121.4° | 119.9° |
| C28 | C26 | C25 | 119.3° | 120.1° |
| C26 | C28 | C29 | 120.3° | 120.1° |
| C26 | C28 | H7 | 119.8° | 120.0° |
| C26 | C25 | C24 | 120.1° | 120.1° |
| C26 | C25 | H6 | 120.0° | 120.0° |
| C28 | C29 | C23 | 120.6° | 119.9° |
| C29 | C28 | H7 | 119.8° | 119.9° |
| C28 | C29 | H8 | 119.7° | 120.1° |
| C25 | C24 | C23 | 120.6° | 119.9° |
| C25 | C24 | H5 | 119.7° | 120.0° |
| C24 | C25 | H6 | 119.9° | 120.0° |
| C29 | C23 | C24 | 119.0° | 119.9° |
| C29 | C23 | N22 | 119.4° | 120.1° |
| C23 | C29 | H8 | 119.7° | 120.0° |
| C24 | C23 | N22 | 121.5° | 120.0° |
| C23 | C24 | H5 | 119.7° | 120.1° |
| C23 | N22 | C20 | 118.1° | 120.0° |
| C23 | N22 | H14 | 121.0° | 120.0° |
| N22 | C20 | O21 | 122.2° | 120.0° |
| N22 | C20 | C18 | 118.6° | 120.0° |
| C20 | N22 | H14 | 120.9° | 120.0° |
| O21 | C20 | C18 | 119.1° | 120.0° |
| O1 | C2 | O3 | 127.3° | 120.0° |
| O1 | C2 | C4 | 115.7° | 120.0° |
| C20 | C18 | C19 | 122.1° | 120.1° |
| C20 | C18 | C17 | 117.8° | 120.2° |
| O3 | C2 | C4 | 117.1° | 120.0° |
| C2 | O3 | H15 | 109.5° | 117.0° |
| C2 | C4 | C5 | 121.5° | 120.2° |
| C2 | C4 | C9 | 119.0° | 120.3° |
| C19 | C18 | C17 | 120.1° | 119.7° |
| C18 | C19 | C14 | 118.7° | 119.8° |
| C18 | C19 | H4 | 120.6° | 120.1° |
| C18 | C17 | C16 | 120.3° | 119.9° |
| C18 | C17 | H3 | 119.8° | 120.1° |
| C19 | C14 | S11 | 120.0° | 119.9° |
| C19 | C14 | C15 | 122.0° | 120.2° |
| C14 | C19 | H4 | 120.6° | 120.1° |
| C5 | C4 | C9 | 119.6° | 119.6° |
| C4 | C5 | C6 | 119.3° | 119.9° |
| C4 | C5 | H9 | 120.4° | 120.0° |
| C4 | C9 | N10 | 115.9° | 120.1° |
| C4 | C9 | C8 | 121.5° | 119.7° |
| C17 | C16 | C15 | 120.4° | 120.1° |
| C17 | C16 | H2 | 119.8° | 120.0° |
| C16 | C17 | H3 | 119.8° | 120.0° |
| C5 | C6 | C7 | 121.0° | 120.3° |
| C6 | C5 | H9 | 120.3° | 120.0° |
| C5 | C6 | H10 | 119.5° | 119.9° |
| C9 | N10 | S11 | 118.7° | 120.0° |
| N10 | C9 | C8 | 122.6° | 120.2° |
| C9 | N10 | H13 | 107.1° | 120.0° |
| N10 | S11 | O13 | 105.7° | 106.4° |
| N10 | S11 | C14 | 103.9° | 107.2° |
| N10 | S11 | O12 | 115.2° | 106.4° |
| S11 | N10 | H13 | 107.1° | 120.0° |
| O13 | S11 | C14 | 105.5° | 106.4° |
| O13 | S11 | O12 | 116.8° | 123.2° |
| S11 | C14 | C15 | 118.0° | 119.9° |
| C14 | S11 | O12 | 108.6° | 106.4° |
| C14 | C15 | C16 | 118.4° | 120.3° |
| C14 | C15 | H1 | 120.8° | 119.9° |
| C9 | C8 | C7 | 118.9° | 120.0° |
| C9 | C8 | H12 | 120.6° | 120.0° |
| C16 | C15 | H1 | 120.8° | 119.8° |
| C15 | C16 | H2 | 119.8° | 119.9° |
| C6 | C7 | C8 | 119.8° | 120.5° |
| C7 | C6 | H10 | 119.5° | 119.8° |
| C6 | C7 | H11 | 120.1° | 119.8° |
| C8 | C7 | H11 | 120.1° | 119.8° |
| C7 | C8 | H12 | 120.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL27 | C26 | C28 | C25 | 179.7° | 179.8° |
| CL27 | C26 | C28 | C29 | 179.8° | 180.0° |
| CL27 | C26 | C25 | C24 | 179.7° | 179.7° |
| CL27 | C26 | C25 | H6 | 0.3° | 0.3° |
| CL27 | C26 | C28 | H7 | 0.2° | 0.2° |
| C26 | C28 | C29 | H7 | 180.0° | 179.7° |
| C28 | C26 | C25 | C24 | 0.0° | 0.1° |
| C26 | C28 | C29 | C23 | 0.5° | 0.6° |
| C28 | C26 | C25 | H6 | 180.0° | 180.0° |
| C26 | C28 | C29 | H8 | 179.5° | 180.0° |
| C25 | C26 | C28 | C29 | 0.1° | 0.2° |
| C26 | C25 | C24 | H6 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.2° | 0.0° |
| C26 | C25 | C24 | H5 | 179.7° | 179.9° |
| C25 | C26 | C28 | H7 | 179.9° | 180.0° |
| C28 | C29 | C23 | H8 | 180.0° | 179.4° |
| C28 | C29 | C23 | C24 | 0.7° | 0.6° |
| C28 | C29 | C23 | N22 | 179.9° | 179.7° |
| C25 | C24 | C23 | C29 | 0.6° | 0.3° |
| C25 | C24 | C23 | H5 | 180.0° | 180.0° |
| C25 | C24 | C23 | N22 | 179.9° | 180.0° |
| C29 | C23 | C24 | N22 | 179.4° | 179.7° |
| C29 | C23 | N22 | C20 | 122.9° | 145.1° |
| C29 | C23 | C24 | H5 | 179.4° | 179.7° |
| C23 | C29 | C28 | H7 | 179.5° | 179.7° |
| C29 | C23 | N22 | H14 | 57.1° | 34.9° |
| C24 | C23 | N22 | C20 | 56.4° | 35.1° |
| C23 | C24 | C25 | H6 | 179.8° | 180.0° |
| C24 | C23 | C29 | H8 | 179.3° | 180.0° |
| C24 | C23 | N22 | H14 | 123.5° | 144.8° |
| C23 | N22 | C20 | H14 | 180.0° | 180.0° |
| C23 | N22 | C20 | O21 | 8.6° | 4.6° |
| C23 | N22 | C20 | C18 | 171.2° | 175.4° |
| N22 | C23 | C24 | H5 | 0.0° | 0.0° |
| N22 | C23 | C29 | H8 | 0.1° | 0.3° |
| N22 | C20 | O21 | C18 | 179.8° | 180.0° |
| N22 | C20 | C18 | C19 | 46.1° | 180.0° |
| N22 | C20 | C18 | C17 | 135.4° | 0.5° |
| O21 | C20 | C18 | C19 | 133.8° | 0.0° |
| O21 | C20 | C18 | C17 | 44.7° | 179.5° |
| O21 | C20 | N22 | H14 | 171.3° | 175.3° |
| O1 | C2 | O3 | C4 | 178.7° | 180.0° |
| O1 | C2 | C4 | C5 | 1.6° | 180.0° |
| O1 | C2 | C4 | C9 | 178.6° | 0.3° |
| O1 | C2 | O3 | H15 | 0.0° | 0.0° |
| C20 | C18 | C19 | C17 | 178.5° | 179.5° |
| C20 | C18 | C19 | C14 | 179.2° | 179.9° |
| C20 | C18 | C17 | C16 | 179.8° | 179.8° |
| C20 | C18 | C17 | H3 | 0.2° | 0.2° |
| C20 | C18 | C19 | H4 | 0.8° | 0.6° |
| C18 | C20 | N22 | H14 | 8.8° | 4.6° |
| O3 | C2 | C4 | C5 | 177.2° | 0.0° |
| O3 | C2 | C4 | C9 | 2.5° | 179.7° |
| C2 | C4 | C5 | C9 | 179.8° | 179.7° |
| C2 | C4 | C5 | C6 | 179.8° | 180.0° |
| C2 | C4 | C9 | N10 | 0.1° | 0.0° |
| C2 | C4 | C9 | C8 | 179.6° | 179.7° |
| C2 | C4 | C5 | H9 | 0.2° | 0.1° |
| C4 | C2 | O3 | H15 | 178.7° | 180.0° |
| C18 | C19 | C14 | H4 | 180.0° | 179.4° |
| C19 | C18 | C17 | C16 | 1.3° | 0.2° |
| C18 | C19 | C14 | S11 | 179.4° | 179.7° |
| C18 | C19 | C14 | C15 | 0.0° | 0.6° |
| C19 | C18 | C17 | H3 | 178.7° | 179.7° |
| C17 | C18 | C19 | C14 | 0.7° | 0.6° |
| C18 | C17 | C16 | H3 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 1.1° | 0.0° |
| C18 | C17 | C16 | H2 | 178.9° | 180.0° |
| C17 | C18 | C19 | H4 | 179.3° | 179.9° |
| C19 | C14 | S11 | N10 | 75.2° | 90.3° |
| C19 | C14 | S11 | O13 | 35.7° | 156.2° |
| C19 | C14 | S11 | C15 | 179.4° | 179.7° |
| C19 | C14 | S11 | O12 | 161.7° | 23.2° |
| C19 | C14 | C15 | C16 | 0.1° | 0.3° |
| C19 | C14 | C15 | H1 | 179.9° | 179.7° |
| C4 | C5 | C6 | H9 | 180.0° | 180.0° |
| C5 | C4 | C9 | N10 | 179.9° | 179.7° |
| C5 | C4 | C9 | C8 | 0.2° | 0.6° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H10 | 179.8° | 179.9° |
| C9 | C4 | C5 | C6 | 0.0° | 0.2° |
| C4 | C9 | N10 | C8 | 179.7° | 179.7° |
| C4 | C9 | N10 | S11 | 155.3° | 144.5° |
| C4 | C9 | C8 | C7 | 0.1° | 0.6° |
| C9 | C4 | C5 | H9 | 179.9° | 179.8° |
| C4 | C9 | C8 | H12 | 179.9° | 179.8° |
| C4 | C9 | N10 | H13 | 83.4° | 35.5° |
| C17 | C16 | C15 | C14 | 0.4° | 0.0° |
| C17 | C16 | C15 | H2 | 180.0° | 180.0° |
| C17 | C16 | C15 | H1 | 179.6° | 180.0° |
| C5 | C6 | C7 | H10 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C5 | C6 | C7 | H11 | 179.8° | 179.9° |
| C9 | N10 | S11 | H13 | 121.3° | 180.0° |
| C9 | N10 | S11 | O13 | 176.1° | 173.8° |
| C9 | N10 | S11 | C14 | 73.1° | 60.3° |
| C9 | N10 | S11 | O12 | 45.5° | 53.2° |
| N10 | C9 | C8 | C7 | 179.9° | 179.7° |
| N10 | C9 | C8 | H12 | 0.1° | 0.0° |
| N10 | S11 | O13 | C14 | 109.7° | 114.1° |
| N10 | S11 | O13 | O12 | 129.6° | 122.9° |
| N10 | S11 | C14 | O12 | 123.0° | 113.5° |
| N10 | S11 | C14 | C15 | 105.4° | 90.0° |
| S11 | N10 | C9 | C8 | 24.9° | 35.7° |
| O13 | S11 | C14 | O12 | 126.0° | 133.0° |
| O13 | S11 | C14 | C15 | 143.7° | 23.5° |
| O13 | S11 | N10 | H13 | 54.8° | 6.2° |
| S11 | C14 | C15 | C16 | 179.3° | 180.0° |
| S11 | C14 | C15 | H1 | 0.7° | 0.0° |
| S11 | C14 | C19 | H4 | 0.6° | 0.4° |
| C14 | S11 | N10 | H13 | 165.6° | 119.7° |
| C15 | C14 | S11 | O12 | 17.7° | 156.5° |
| C14 | C15 | C16 | H1 | 180.0° | 180.0° |
| C14 | C15 | C16 | H2 | 179.6° | 180.0° |
| C15 | C14 | C19 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.3° |
| C9 | C8 | C7 | H12 | 180.0° | 179.7° |
| C9 | C8 | C7 | H11 | 180.0° | 179.8° |
| C8 | C9 | N10 | H13 | 96.4° | 144.2° |
| O12 | S11 | N10 | H13 | 75.8° | 126.7° |
| C15 | C16 | C17 | H3 | 178.9° | 180.0° |
| C6 | C7 | C8 | H11 | 180.0° | 179.9° |
| C7 | C6 | C5 | H9 | 179.7° | 179.9° |
| C6 | C7 | C8 | H12 | 179.9° | 180.0° |
| C8 | C7 | C6 | H10 | 179.7° | 179.9° |
| H1 | C15 | C16 | H2 | 0.5° | 0.0° |
| H2 | C16 | C17 | H3 | 1.1° | 0.0° |
| H5 | C24 | C25 | H6 | 0.2° | 0.1° |
| H7 | C28 | C29 | H8 | 0.4° | 0.3° |
| H9 | C5 | C6 | H10 | 0.3° | 0.0° |
| H10 | C6 | C7 | H11 | 0.2° | 0.0° |
| H11 | C7 | C8 | H12 | 0.0° | 0.1° |
