WWX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C18 | sing | 1.43Å | 1.39Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | S14 | sing | 1.81Å | 1.78Å | |
| C25 | C26 | doub | 1.38Å | 1.34Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.34Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.34Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.48Å | |
| O29 | C22 | sing | 1.43Å | 1.33Å | |
| C22 | C21 | sing | 1.53Å | 1.51Å | |
| O15 | S14 | doub | 1.42Å | 1.41Å | |
| S14 | O16 | doub | 1.42Å | 1.43Å | |
| S14 | C8 | sing | 1.76Å | 1.78Å | |
| F12 | C7 | sing | 1.35Å | 1.43Å | |
| C8 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.36Å | Aromatic |
| C21 | N19 | sing | 1.47Å | 1.51Å | |
| C21 | C30 | sing | 1.51Å | 1.50Å | |
| N19 | C9 | sing | 1.40Å | 1.45Å | |
| F11 | C6 | sing | 1.35Å | 1.34Å | |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | F13 | sing | 1.35Å | 1.36Å | |
| C5 | S1 | sing | 1.76Å | 1.82Å | |
| C30 | C31 | doub | 1.38Å | 1.41Å | Aromatic |
| C30 | C35 | sing | 1.38Å | 1.41Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.42Å | Aromatic |
| C35 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| O3 | S1 | doub | 1.42Å | 1.47Å | |
| N4 | S1 | sing | 1.66Å | 1.60Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| C32 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.43Å | Aromatic |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| O20 | H3 | sing | 0.97Å | 0.95Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å | |
| N19 | H8 | sing | 1.01Å | 1.00Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C35 | H10 | sing | 1.08Å | 1.08Å | |
| C34 | H11 | sing | 1.08Å | 1.08Å | |
| C33 | H12 | sing | 1.08Å | 1.08Å | |
| C32 | H13 | sing | 1.08Å | 1.08Å | |
| C31 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| O29 | H16 | sing | 0.97Å | 0.95Å | |
| C28 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C18 | C17 | 114.4° | 109.4° |
| O20 | C18 | H1 | 108.2° | 109.5° |
| O20 | C18 | H2 | 108.2° | 109.5° |
| C18 | O20 | H3 | 109.5° | 114.0° |
| C18 | C17 | S14 | 110.3° | 109.5° |
| C17 | C18 | H1 | 108.2° | 109.4° |
| C17 | C18 | H2 | 108.2° | 109.4° |
| C18 | C17 | H4 | 109.3° | 109.5° |
| C18 | C17 | H5 | 109.3° | 109.5° |
| C17 | S14 | O15 | 113.5° | 110.5° |
| C17 | S14 | O16 | 101.5° | 110.5° |
| C17 | S14 | C8 | 109.6° | 104.4° |
| S14 | C17 | H4 | 109.2° | 109.5° |
| S14 | C17 | H5 | 109.3° | 109.5° |
| C26 | C25 | C24 | 122.9° | 120.0° |
| C25 | C26 | C27 | 121.1° | 120.0° |
| C25 | C26 | H19 | 119.5° | 119.9° |
| C26 | C25 | H20 | 118.5° | 120.0° |
| C25 | C24 | C23 | 115.4° | 120.0° |
| C24 | C25 | H20 | 118.5° | 120.0° |
| C25 | C24 | H21 | 122.3° | 120.0° |
| C26 | C27 | C28 | 115.8° | 120.0° |
| C26 | C27 | H18 | 122.1° | 120.0° |
| C27 | C26 | H19 | 119.4° | 120.0° |
| C24 | C23 | C28 | 120.6° | 120.0° |
| C24 | C23 | C22 | 124.6° | 120.0° |
| C23 | C24 | H21 | 122.3° | 120.0° |
| C27 | C28 | C23 | 122.9° | 120.0° |
| C27 | C28 | H17 | 118.5° | 120.0° |
| C28 | C27 | H18 | 122.1° | 120.0° |
| C28 | C23 | C22 | 114.8° | 120.0° |
| C23 | C28 | H17 | 118.5° | 120.0° |
| C23 | C22 | O29 | 124.3° | 109.5° |
| C23 | C22 | C21 | 118.0° | 109.5° |
| C23 | C22 | H15 | 96.0° | 109.5° |
| O29 | C22 | C21 | 114.1° | 109.4° |
| O29 | C22 | H15 | 96.7° | 109.4° |
| C22 | O29 | H16 | 109.5° | 114.0° |
| C22 | C21 | N19 | 113.0° | 109.5° |
| C22 | C21 | C30 | 100.4° | 109.5° |
| C22 | C21 | H9 | 110.3° | 109.5° |
| C21 | C22 | H15 | 95.9° | 109.5° |
| O15 | S14 | O16 | 113.3° | 121.1° |
| O15 | S14 | C8 | 110.8° | 104.3° |
| O16 | S14 | C8 | 107.7° | 104.3° |
| S14 | C8 | C7 | 116.7° | 120.0° |
| S14 | C8 | C9 | 124.7° | 120.1° |
| F12 | C7 | C8 | 117.2° | 120.0° |
| F12 | C7 | C6 | 120.7° | 120.0° |
| C7 | C8 | C9 | 118.3° | 119.9° |
| C8 | C7 | C6 | 121.9° | 120.0° |
| C8 | C9 | N19 | 115.2° | 120.0° |
| C8 | C9 | C10 | 116.9° | 119.9° |
| C7 | C6 | F11 | 114.5° | 119.9° |
| C7 | C6 | C5 | 123.2° | 120.1° |
| N19 | C21 | C30 | 111.9° | 109.5° |
| C21 | N19 | C9 | 117.3° | 111.0° |
| C21 | N19 | H8 | 107.5° | 111.0° |
| N19 | C21 | H9 | 110.3° | 109.5° |
| C21 | C30 | C31 | 118.4° | 120.0° |
| C21 | C30 | C35 | 119.1° | 120.0° |
| C30 | C21 | H9 | 110.5° | 109.4° |
| N19 | C9 | C10 | 127.9° | 120.1° |
| C9 | N19 | H8 | 107.5° | 111.0° |
| F11 | C6 | C5 | 122.2° | 120.0° |
| C9 | C10 | C5 | 126.0° | 120.0° |
| C9 | C10 | F13 | 113.9° | 120.0° |
| C6 | C5 | C10 | 113.5° | 120.0° |
| C6 | C5 | S1 | 123.8° | 119.9° |
| C5 | C10 | F13 | 120.0° | 120.0° |
| C10 | C5 | S1 | 121.9° | 120.0° |
| C5 | S1 | O3 | 109.1° | 106.4° |
| C5 | S1 | N4 | 101.2° | 107.2° |
| C5 | S1 | O2 | 106.0° | 106.4° |
| C31 | C30 | C35 | 122.5° | 120.0° |
| C30 | C31 | C32 | 118.0° | 119.9° |
| C30 | C31 | H14 | 121.0° | 120.0° |
| C30 | C35 | C34 | 117.3° | 120.0° |
| C30 | C35 | H10 | 121.3° | 120.0° |
| C31 | C32 | C33 | 121.3° | 120.0° |
| C31 | C32 | H13 | 119.4° | 120.0° |
| C32 | C31 | H14 | 121.0° | 120.0° |
| C35 | C34 | C33 | 122.2° | 120.0° |
| C34 | C35 | H10 | 121.3° | 119.9° |
| C35 | C34 | H11 | 118.9° | 120.0° |
| O3 | S1 | N4 | 111.3° | 106.4° |
| O3 | S1 | O2 | 119.1° | 123.2° |
| N4 | S1 | O2 | 108.5° | 106.4° |
| S1 | N4 | H6 | 109.5° | 120.1° |
| S1 | N4 | H7 | 109.5° | 120.0° |
| C32 | C33 | C34 | 118.5° | 120.0° |
| C32 | C33 | H12 | 120.7° | 120.0° |
| C33 | C32 | H13 | 119.4° | 120.0° |
| C33 | C34 | H11 | 118.9° | 120.0° |
| C34 | C33 | H12 | 120.7° | 120.0° |
| H1 | C18 | H2 | 109.4° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H6 | N4 | H7 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C18 | C17 | H1 | 120.7° | 120.0° |
| O20 | C18 | C17 | H2 | 120.8° | 120.0° |
| O20 | C18 | C17 | S14 | 58.5° | 180.0° |
| O20 | C18 | H1 | H2 | 117.8° | 120.1° |
| O20 | C18 | C17 | H4 | 61.6° | 60.0° |
| O20 | C18 | C17 | H5 | 178.6° | 60.0° |
| C18 | C17 | S14 | H4 | 120.1° | 120.0° |
| C18 | C17 | S14 | H5 | 120.1° | 120.0° |
| C18 | C17 | S14 | O15 | 80.3° | 70.5° |
| C18 | C17 | S14 | O16 | 157.8° | 66.2° |
| C18 | C17 | S14 | C8 | 44.2° | 177.8° |
| C17 | C18 | H1 | H2 | 117.7° | 119.9° |
| C17 | C18 | O20 | H3 | 180.0° | 180.0° |
| C18 | C17 | H4 | H5 | 119.6° | 120.0° |
| C17 | S14 | O15 | O16 | 115.1° | 131.4° |
| C17 | S14 | O15 | C8 | 123.8° | 111.7° |
| C17 | S14 | O16 | C8 | 115.1° | 111.7° |
| C17 | S14 | C8 | C7 | 55.4° | 102.0° |
| C17 | S14 | C8 | C9 | 131.6° | 78.4° |
| S14 | C17 | C18 | H1 | 179.2° | 60.0° |
| S14 | C17 | C18 | H2 | 62.3° | 60.0° |
| S14 | C17 | H4 | H5 | 119.7° | 120.0° |
| C26 | C25 | C24 | H20 | 180.0° | 179.7° |
| C25 | C26 | C27 | H19 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 10.6° | 0.5° |
| C25 | C26 | C27 | C28 | 9.9° | 0.0° |
| C25 | C26 | C27 | H18 | 170.1° | 180.0° |
| C26 | C25 | C24 | H21 | 169.3° | 180.0° |
| C24 | C25 | C26 | C27 | 13.7° | 0.2° |
| C25 | C24 | C23 | H21 | 180.0° | 179.5° |
| C25 | C24 | C23 | C28 | 4.9° | 0.5° |
| C25 | C24 | C23 | C22 | 177.5° | 179.7° |
| C24 | C25 | C26 | H19 | 166.4° | 179.7° |
| C26 | C27 | C28 | H18 | 180.0° | 179.9° |
| C26 | C27 | C28 | C23 | 4.5° | 0.0° |
| C26 | C27 | C28 | H17 | 175.5° | 180.0° |
| C27 | C26 | C25 | H20 | 166.3° | 180.0° |
| C24 | C23 | C28 | C27 | 2.3° | 0.2° |
| C24 | C23 | C28 | C22 | 177.9° | 179.8° |
| C24 | C23 | C22 | O29 | 139.3° | 39.8° |
| C24 | C23 | C22 | C21 | 63.1° | 80.2° |
| C24 | C23 | C22 | H15 | 36.9° | 159.8° |
| C24 | C23 | C28 | H17 | 177.7° | 179.8° |
| C23 | C24 | C25 | H20 | 169.4° | 179.8° |
| C27 | C28 | C23 | H17 | 180.0° | 180.0° |
| C27 | C28 | C23 | C22 | 179.9° | 180.0° |
| C28 | C27 | C26 | H19 | 170.1° | 180.0° |
| C28 | C23 | C22 | O29 | 42.9° | 140.0° |
| C28 | C23 | C22 | C21 | 114.7° | 100.0° |
| C28 | C23 | C22 | H15 | 145.3° | 20.0° |
| C23 | C28 | C27 | H18 | 175.5° | 180.0° |
| C28 | C23 | C24 | H21 | 175.1° | 180.0° |
| C23 | C22 | O29 | C21 | 158.4° | 120.0° |
| C23 | C22 | O29 | H15 | 102.0° | 120.0° |
| C23 | C22 | C21 | H15 | 100.0° | 120.1° |
| C23 | C22 | C21 | N19 | 168.1° | 175.0° |
| C23 | C22 | C21 | C30 | 72.6° | 65.0° |
| C23 | C22 | C21 | H9 | 44.0° | 55.0° |
| C23 | C22 | O29 | H16 | 180.0° | 59.9° |
| C22 | C23 | C28 | H17 | 0.2° | 0.0° |
| C22 | C23 | C24 | H21 | 2.6° | 0.2° |
| O29 | C22 | C21 | H15 | 100.1° | 119.9° |
| O29 | C22 | C21 | N19 | 32.1° | 65.0° |
| O29 | C22 | C21 | C30 | 87.3° | 55.0° |
| O29 | C22 | C21 | H9 | 156.2° | 175.0° |
| C22 | C21 | N19 | C30 | 112.5° | 120.0° |
| C22 | C21 | N19 | H9 | 124.1° | 120.0° |
| C22 | C21 | C30 | H9 | 116.5° | 120.0° |
| C22 | C21 | N19 | C9 | 128.5° | 151.8° |
| C22 | C21 | C30 | C31 | 91.6° | 104.8° |
| C22 | C21 | C30 | C35 | 86.3° | 75.5° |
| C22 | C21 | N19 | H8 | 110.4° | 84.3° |
| C21 | C22 | O29 | H16 | 21.6° | 60.1° |
| O15 | S14 | O16 | C8 | 122.9° | 116.8° |
| O15 | S14 | C8 | C7 | 178.6° | 142.0° |
| O15 | S14 | C8 | C9 | 5.6° | 37.7° |
| O15 | S14 | C17 | H4 | 39.8° | 169.4° |
| O15 | S14 | C17 | H5 | 159.6° | 49.5° |
| O16 | S14 | C8 | C7 | 54.2° | 14.1° |
| O16 | S14 | C8 | C9 | 118.8° | 165.6° |
| O16 | S14 | C17 | H4 | 82.1° | 53.9° |
| O16 | S14 | C17 | H5 | 37.7° | 173.8° |
| S14 | C8 | C7 | F12 | 8.1° | 0.0° |
| S14 | C8 | C7 | C9 | 173.5° | 179.7° |
| S14 | C8 | C7 | C6 | 176.3° | 180.0° |
| S14 | C8 | C9 | N19 | 5.4° | 0.0° |
| S14 | C8 | C9 | C10 | 172.2° | 180.0° |
| C8 | S14 | C17 | H4 | 164.3° | 57.8° |
| C8 | S14 | C17 | H5 | 76.0° | 62.2° |
| F12 | C7 | C8 | C6 | 175.7° | 180.0° |
| F12 | C7 | C8 | C9 | 178.4° | 179.7° |
| F12 | C7 | C6 | F11 | 3.2° | 0.0° |
| F12 | C7 | C6 | C5 | 178.5° | 180.0° |
| C7 | C8 | C9 | N19 | 178.3° | 179.7° |
| C8 | C7 | C6 | F11 | 172.3° | 180.0° |
| C7 | C8 | C9 | C10 | 0.7° | 0.3° |
| C8 | C7 | C6 | C5 | 6.0° | 0.0° |
| C9 | C8 | C7 | C6 | 2.8° | 0.3° |
| C8 | C9 | N19 | C21 | 142.0° | 99.5° |
| C8 | C9 | N19 | C10 | 177.3° | 180.0° |
| C8 | C9 | C10 | C5 | 1.3° | 0.1° |
| C8 | C9 | C10 | F13 | 174.7° | 180.0° |
| C8 | C9 | N19 | H8 | 96.9° | 136.5° |
| C7 | C6 | F11 | C5 | 178.3° | 180.0° |
| C7 | C6 | C5 | C10 | 5.0° | 0.3° |
| C7 | C6 | C5 | S1 | 165.0° | 180.0° |
| N19 | C21 | C30 | H9 | 123.3° | 120.0° |
| C21 | N19 | C9 | H8 | 121.1° | 124.0° |
| C21 | N19 | C9 | C10 | 40.8° | 80.5° |
| N19 | C21 | C30 | C31 | 148.2° | 135.2° |
| N19 | C21 | C30 | C35 | 33.8° | 44.6° |
| N19 | C21 | C22 | H15 | 68.1° | 54.9° |
| C30 | C21 | N19 | C9 | 119.0° | 88.2° |
| C21 | C30 | C31 | C35 | 177.9° | 179.7° |
| C21 | C30 | C31 | C32 | 176.8° | 179.8° |
| C21 | C30 | C35 | C34 | 175.9° | 180.0° |
| C30 | C21 | N19 | H8 | 2.1° | 35.8° |
| C21 | C30 | C35 | H10 | 4.1° | 0.1° |
| C21 | C30 | C31 | H14 | 3.2° | 0.0° |
| C30 | C21 | C22 | H15 | 172.6° | 175.0° |
| N19 | C9 | C10 | C5 | 178.6° | 179.9° |
| N19 | C9 | C10 | F13 | 2.5° | 0.0° |
| C9 | N19 | C21 | H9 | 4.4° | 31.7° |
| F11 | C6 | C5 | C10 | 173.2° | 179.7° |
| F11 | C6 | C5 | S1 | 16.9° | 0.0° |
| C9 | C10 | C5 | C6 | 1.4° | 0.2° |
| C9 | C10 | C5 | F13 | 175.9° | 180.0° |
| C9 | C10 | C5 | S1 | 168.8° | 180.0° |
| C10 | C9 | N19 | H8 | 80.3° | 43.5° |
| C6 | C5 | C10 | S1 | 170.2° | 179.8° |
| C6 | C5 | C10 | F13 | 177.3° | 179.8° |
| C6 | C5 | S1 | O3 | 116.9° | 23.5° |
| C6 | C5 | S1 | N4 | 0.5° | 90.0° |
| C6 | C5 | S1 | O2 | 113.7° | 156.5° |
| C10 | C5 | S1 | O3 | 73.9° | 156.7° |
| C10 | C5 | S1 | N4 | 168.6° | 89.7° |
| C10 | C5 | S1 | O2 | 55.5° | 23.8° |
| F13 | C10 | C5 | S1 | 7.0° | 0.0° |
| C5 | S1 | O3 | N4 | 110.8° | 114.1° |
| C5 | S1 | O3 | O2 | 121.8° | 123.0° |
| C5 | S1 | N4 | O2 | 111.2° | 113.5° |
| C5 | S1 | N4 | H6 | 180.0° | 0.1° |
| C5 | S1 | N4 | H7 | 60.0° | 180.0° |
| C30 | C31 | C32 | H14 | 180.0° | 179.8° |
| C31 | C30 | C35 | C34 | 1.9° | 0.3° |
| C30 | C31 | C32 | C33 | 2.9° | 0.5° |
| C31 | C30 | C21 | H9 | 24.9° | 15.2° |
| C31 | C30 | C35 | H10 | 178.1° | 179.8° |
| C30 | C31 | C32 | H13 | 177.1° | 179.7° |
| C35 | C30 | C31 | C32 | 1.0° | 0.5° |
| C30 | C35 | C34 | H10 | 180.0° | 179.9° |
| C30 | C35 | C34 | C33 | 4.7° | 0.1° |
| C35 | C30 | C21 | H9 | 157.2° | 164.5° |
| C30 | C35 | C34 | H11 | 175.3° | 179.9° |
| C35 | C30 | C31 | H14 | 179.0° | 179.7° |
| C31 | C32 | C33 | H13 | 180.0° | 179.7° |
| C31 | C32 | C33 | C34 | 5.6° | 0.3° |
| C31 | C32 | C33 | H12 | 174.4° | 179.8° |
| C35 | C34 | C33 | C32 | 6.6° | 0.1° |
| C35 | C34 | C33 | H11 | 180.0° | 180.0° |
| C35 | C34 | C33 | H12 | 173.4° | 179.9° |
| O3 | S1 | N4 | O2 | 132.9° | 132.9° |
| O3 | S1 | N4 | H6 | 64.2° | 113.5° |
| O3 | S1 | N4 | H7 | 175.8° | 66.5° |
| S1 | N4 | H6 | H7 | 120.0° | 180.0° |
| O2 | S1 | N4 | H6 | 68.7° | 113.6° |
| O2 | S1 | N4 | H7 | 51.2° | 66.5° |
| C32 | C33 | C34 | H12 | 180.0° | 179.9° |
| C32 | C33 | C34 | H11 | 173.4° | 179.9° |
| C33 | C32 | C31 | H14 | 177.1° | 179.7° |
| C33 | C34 | C35 | H10 | 175.3° | 180.0° |
| C34 | C33 | C32 | H13 | 174.5° | 180.0° |
| H1 | C18 | O20 | H3 | 59.3° | 60.0° |
| H1 | C18 | C17 | H4 | 59.2° | 60.0° |
| H1 | C18 | C17 | H5 | 60.6° | 180.0° |
| H2 | C18 | O20 | H3 | 59.3° | 60.1° |
| H2 | C18 | C17 | H4 | 177.7° | 180.0° |
| H2 | C18 | C17 | H5 | 57.9° | 60.0° |
| H8 | N19 | C21 | H9 | 125.5° | 155.7° |
| H9 | C21 | C22 | H15 | 56.0° | 65.1° |
| H10 | C35 | C34 | H11 | 4.8° | 0.0° |
| H11 | C34 | C33 | H12 | 6.6° | 0.0° |
| H12 | C33 | C32 | H13 | 5.6° | 0.1° |
| H13 | C32 | C31 | H14 | 2.9° | 0.1° |
| H15 | C22 | O29 | H16 | 78.0° | 180.0° |
| H17 | C28 | C27 | H18 | 4.5° | 0.1° |
| H18 | C27 | C26 | H19 | 9.9° | 0.1° |
| H19 | C26 | C25 | H20 | 13.6° | 0.0° |
| H20 | C25 | C24 | H21 | 10.7° | 0.3° |
