WWO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | S7 | doub | 1.42Å | 1.54Å | |
| S7 | N10 | sing | 1.66Å | 1.76Å | |
| S7 | C4 | sing | 1.76Å | 1.80Å | |
| S7 | O8 | doub | 1.42Å | 1.54Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| F27 | C5 | sing | 1.35Å | 1.36Å | |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.49Å | |
| C14 | N26 | sing | 1.47Å | 1.44Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | F12 | sing | 1.35Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | N26 | sing | 1.40Å | 1.43Å | |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| O23 | S11 | doub | 1.42Å | 1.54Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | F13 | sing | 1.35Å | 1.36Å | |
| C1 | S11 | sing | 1.76Å | 1.80Å | |
| O22 | S11 | doub | 1.42Å | 1.54Å | |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| S11 | C21 | sing | 1.81Å | 1.82Å | |
| C21 | C24 | sing | 1.53Å | 1.52Å | |
| O25 | C24 | sing | 1.43Å | 1.39Å | |
| N10 | H1 | sing | 0.97Å | 1.00Å | |
| N10 | H2 | sing | 0.97Å | 1.00Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| O25 | H7 | sing | 0.97Å | 0.95Å | |
| N26 | H8 | sing | 1.01Å | 1.00Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | S7 | N10 | 104.8° | 106.4° |
| O9 | S7 | C4 | 114.2° | 106.4° |
| O9 | S7 | O8 | 102.0° | 123.1° |
| N10 | S7 | C4 | 116.9° | 107.2° |
| N10 | S7 | O8 | 104.8° | 106.4° |
| S7 | N10 | H1 | 109.5° | 120.0° |
| S7 | N10 | H2 | 109.5° | 120.0° |
| C4 | S7 | O8 | 112.6° | 106.4° |
| S7 | C4 | C5 | 119.5° | 119.9° |
| S7 | C4 | C3 | 120.7° | 120.0° |
| C17 | C16 | C15 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C16 | C17 | H14 | 120.0° | 119.9° |
| C17 | C16 | H15 | 120.0° | 120.0° |
| C16 | C15 | C14 | 120.6° | 120.0° |
| C16 | C15 | C20 | 119.8° | 120.0° |
| C15 | C16 | H15 | 120.0° | 120.0° |
| F27 | C5 | C4 | 118.7° | 120.0° |
| F27 | C5 | C6 | 120.9° | 120.1° |
| C17 | C18 | C19 | 120.0° | 120.0° |
| C17 | C18 | H13 | 120.0° | 120.0° |
| C18 | C17 | H14 | 120.0° | 120.1° |
| C15 | C14 | N26 | 111.3° | 109.5° |
| C14 | C15 | C20 | 119.5° | 120.0° |
| C15 | C14 | H9 | 109.0° | 109.5° |
| C15 | C14 | H10 | 109.0° | 109.4° |
| C14 | N26 | C6 | 123.8° | 111.0° |
| C14 | N26 | H8 | 105.8° | 111.0° |
| N26 | C14 | H9 | 109.0° | 109.5° |
| N26 | C14 | H10 | 109.0° | 109.5° |
| C5 | C4 | C3 | 119.8° | 120.1° |
| C4 | C5 | C6 | 120.4° | 119.9° |
| C4 | C3 | F12 | 120.6° | 120.0° |
| C4 | C3 | C2 | 120.2° | 120.0° |
| C5 | C6 | N26 | 121.7° | 120.0° |
| C5 | C6 | C1 | 119.3° | 119.9° |
| C15 | C20 | C19 | 120.1° | 120.0° |
| C15 | C20 | H11 | 119.9° | 120.0° |
| F12 | C3 | C2 | 119.1° | 120.0° |
| C3 | C2 | C1 | 120.4° | 120.1° |
| C3 | C2 | F13 | 119.3° | 120.0° |
| N26 | C6 | C1 | 119.1° | 120.0° |
| C6 | N26 | H8 | 105.8° | 110.9° |
| C6 | C1 | C2 | 119.8° | 119.9° |
| C6 | C1 | S11 | 121.0° | 120.0° |
| O23 | S11 | C1 | 108.3° | 104.3° |
| O23 | S11 | O22 | 98.4° | 121.1° |
| O23 | S11 | C21 | 108.0° | 110.6° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C18 | C19 | H12 | 120.0° | 120.0° |
| C19 | C18 | H13 | 120.0° | 120.0° |
| C1 | C2 | F13 | 120.3° | 120.0° |
| C2 | C1 | S11 | 119.2° | 120.0° |
| C1 | S11 | O22 | 106.6° | 104.2° |
| C1 | S11 | C21 | 126.3° | 104.5° |
| O22 | S11 | C21 | 105.7° | 110.5° |
| C19 | C20 | H11 | 119.9° | 120.0° |
| C20 | C19 | H12 | 120.0° | 120.0° |
| S11 | C21 | C24 | 110.0° | 109.5° |
| S11 | C21 | H3 | 109.4° | 109.5° |
| S11 | C21 | H4 | 109.4° | 109.5° |
| C21 | C24 | O25 | 109.5° | 109.5° |
| C24 | C21 | H3 | 109.3° | 109.4° |
| C24 | C21 | H4 | 109.3° | 109.4° |
| C21 | C24 | H5 | 109.5° | 109.4° |
| C21 | C24 | H6 | 109.5° | 109.4° |
| O25 | C24 | H5 | 109.4° | 109.4° |
| O25 | C24 | H6 | 109.5° | 109.5° |
| C24 | O25 | H7 | 109.5° | 114.0° |
| H1 | N10 | H2 | 109.5° | 120.0° |
| H3 | C21 | H4 | 109.4° | 109.4° |
| H5 | C24 | H6 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | S7 | N10 | C4 | 127.6° | 113.6° |
| O9 | S7 | N10 | O8 | 107.0° | 132.9° |
| O9 | S7 | C4 | O8 | 115.7° | 132.9° |
| O9 | S7 | C4 | C5 | 62.8° | 23.5° |
| O9 | S7 | C4 | C3 | 117.1° | 156.4° |
| O9 | S7 | N10 | H1 | 180.0° | 113.5° |
| O9 | S7 | N10 | H2 | 60.0° | 66.4° |
| N10 | S7 | C4 | O8 | 121.4° | 113.5° |
| N10 | S7 | C4 | C5 | 174.3° | 90.0° |
| N10 | S7 | C4 | C3 | 5.7° | 90.0° |
| S7 | N10 | H1 | H2 | 120.0° | 180.0° |
| S7 | C4 | C5 | F27 | 0.0° | 0.0° |
| S7 | C4 | C5 | C3 | 180.0° | 180.0° |
| S7 | C4 | C5 | C6 | 180.0° | 179.7° |
| S7 | C4 | C3 | F12 | 0.0° | 0.0° |
| S7 | C4 | C3 | C2 | 180.0° | 180.0° |
| C4 | S7 | N10 | H1 | 52.4° | 0.0° |
| C4 | S7 | N10 | H2 | 172.4° | 180.0° |
| O8 | S7 | C4 | C5 | 52.9° | 156.4° |
| O8 | S7 | C4 | C3 | 127.2° | 23.6° |
| O8 | S7 | N10 | H1 | 73.0° | 113.6° |
| O8 | S7 | N10 | H2 | 47.0° | 66.5° |
| C17 | C16 | C15 | H15 | 180.0° | 179.4° |
| C16 | C17 | C18 | H14 | 180.0° | 179.7° |
| C17 | C16 | C15 | C14 | 180.0° | 179.7° |
| C17 | C16 | C15 | C20 | 0.0° | 0.6° |
| C16 | C17 | C18 | C19 | 0.0° | 0.3° |
| C16 | C17 | C18 | H13 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 0.0° | 0.6° |
| C16 | C15 | C14 | C20 | 180.0° | 179.7° |
| C16 | C15 | C14 | N26 | 91.9° | 90.3° |
| C16 | C15 | C20 | C19 | 0.0° | 0.3° |
| C16 | C15 | C14 | H9 | 147.8° | 149.6° |
| C16 | C15 | C14 | H10 | 28.3° | 29.7° |
| C16 | C15 | C20 | H11 | 180.0° | 179.7° |
| C15 | C16 | C17 | H14 | 180.0° | 179.7° |
| F27 | C5 | C4 | C6 | 179.9° | 179.7° |
| F27 | C5 | C4 | C3 | 180.0° | 180.0° |
| F27 | C5 | C6 | N26 | 0.0° | 0.1° |
| F27 | C5 | C6 | C1 | 180.0° | 179.7° |
| C17 | C18 | C19 | H13 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | H12 | 179.9° | 180.0° |
| C18 | C17 | C16 | H15 | 180.0° | 180.0° |
| C15 | C14 | N26 | H9 | 120.3° | 120.0° |
| C15 | C14 | N26 | H10 | 120.3° | 120.0° |
| C15 | C14 | N26 | C6 | 173.0° | 180.0° |
| C14 | C15 | C20 | C19 | 180.0° | 180.0° |
| C15 | C14 | N26 | H8 | 65.1° | 56.0° |
| C15 | C14 | H9 | H10 | 119.1° | 119.9° |
| C14 | C15 | C20 | H11 | 0.0° | 0.0° |
| C14 | C15 | C16 | H15 | 0.0° | 0.3° |
| C14 | N26 | C6 | C5 | 6.4° | 59.9° |
| N26 | C14 | C15 | C20 | 88.1° | 90.0° |
| C14 | N26 | C6 | H8 | 122.0° | 124.0° |
| C14 | N26 | C6 | C1 | 173.5° | 119.7° |
| N26 | C14 | H9 | H10 | 119.2° | 120.0° |
| C5 | C4 | C3 | F12 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C6 | N26 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.1° | 0.6° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | F12 | C2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | F13 | 180.0° | 179.9° |
| C5 | C6 | N26 | C1 | 180.0° | 179.6° |
| C5 | C6 | C1 | C2 | 0.0° | 0.6° |
| C5 | C6 | C1 | S11 | 180.0° | 179.7° |
| C5 | C6 | N26 | H8 | 128.4° | 64.1° |
| C15 | C20 | C19 | C18 | 0.0° | 0.0° |
| C15 | C20 | C19 | H11 | 180.0° | 180.0° |
| C20 | C15 | C14 | H9 | 32.2° | 30.0° |
| C20 | C15 | C14 | H10 | 151.6° | 150.0° |
| C15 | C20 | C19 | H12 | 180.0° | 180.0° |
| C20 | C15 | C16 | H15 | 180.0° | 180.0° |
| F12 | C3 | C2 | C1 | 180.0° | 180.0° |
| F12 | C3 | C2 | F13 | 0.1° | 0.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.3° |
| C3 | C2 | C1 | F13 | 179.9° | 180.0° |
| C3 | C2 | C1 | S11 | 179.9° | 180.0° |
| N26 | C6 | C1 | C2 | 180.0° | 179.7° |
| N26 | C6 | C1 | S11 | 0.0° | 0.1° |
| C6 | N26 | C14 | H9 | 52.7° | 59.9° |
| C6 | N26 | C14 | H10 | 66.8° | 60.1° |
| C6 | C1 | S11 | O23 | 117.7° | 154.2° |
| C6 | C1 | C2 | S11 | 180.0° | 179.6° |
| C6 | C1 | C2 | F13 | 180.0° | 179.6° |
| C6 | C1 | S11 | O22 | 12.7° | 26.4° |
| C6 | C1 | S11 | C21 | 112.0° | 89.7° |
| C1 | C6 | N26 | H8 | 51.5° | 116.3° |
| O23 | S11 | C1 | C2 | 62.3° | 26.1° |
| O23 | S11 | C1 | O22 | 105.1° | 127.9° |
| O23 | S11 | C1 | C21 | 130.3° | 116.1° |
| O23 | S11 | O22 | C21 | 111.4° | 131.5° |
| O23 | S11 | C21 | C24 | 136.0° | 68.4° |
| O23 | S11 | C21 | H3 | 15.9° | 51.6° |
| O23 | S11 | C21 | H4 | 103.9° | 171.6° |
| C18 | C19 | C20 | H12 | 180.0° | 180.0° |
| C18 | C19 | C20 | H11 | 180.0° | 180.0° |
| C19 | C18 | C17 | H14 | 180.0° | 180.0° |
| C2 | C1 | S11 | O22 | 167.3° | 154.0° |
| C2 | C1 | S11 | C21 | 68.0° | 90.0° |
| F13 | C2 | C1 | S11 | 0.0° | 0.0° |
| C1 | S11 | O22 | C21 | 136.5° | 111.7° |
| C1 | S11 | C21 | C24 | 5.6° | 180.0° |
| C1 | S11 | C21 | H3 | 114.5° | 60.0° |
| C1 | S11 | C21 | H4 | 125.7° | 60.0° |
| O22 | S11 | C21 | C24 | 119.4° | 68.4° |
| O22 | S11 | C21 | H3 | 120.5° | 171.6° |
| O22 | S11 | C21 | H4 | 0.7° | 51.6° |
| C20 | C19 | C18 | H13 | 180.0° | 179.9° |
| S11 | C21 | C24 | H3 | 120.1° | 120.0° |
| S11 | C21 | C24 | H4 | 120.1° | 120.0° |
| S11 | C21 | C24 | O25 | 61.0° | 180.0° |
| S11 | C21 | H3 | H4 | 119.8° | 120.0° |
| S11 | C21 | C24 | H5 | 58.9° | 60.0° |
| S11 | C21 | C24 | H6 | 179.0° | 60.0° |
| C21 | C24 | O25 | H5 | 120.0° | 120.0° |
| C21 | C24 | O25 | H6 | 120.0° | 120.0° |
| C24 | C21 | H3 | H4 | 119.8° | 119.9° |
| C21 | C24 | H5 | H6 | 120.0° | 120.0° |
| C21 | C24 | O25 | H7 | 180.0° | 180.0° |
| O25 | C24 | C21 | H3 | 178.9° | 60.0° |
| O25 | C24 | C21 | H4 | 59.0° | 60.0° |
| O25 | C24 | H5 | H6 | 120.0° | 120.0° |
| H3 | C21 | C24 | H5 | 61.2° | 179.9° |
| H3 | C21 | C24 | H6 | 58.9° | 60.1° |
| H4 | C21 | C24 | H5 | 179.0° | 60.0° |
| H4 | C21 | C24 | H6 | 61.0° | 180.0° |
| H5 | C24 | O25 | H7 | 60.0° | 60.0° |
| H6 | C24 | O25 | H7 | 60.0° | 60.0° |
| H8 | N26 | C14 | H9 | 174.7° | 64.0° |
| H8 | N26 | C14 | H10 | 55.2° | 176.0° |
| H11 | C20 | C19 | H12 | 0.0° | 0.0° |
| H12 | C19 | C18 | H13 | 0.1° | 0.1° |
| H13 | C18 | C17 | H14 | 0.0° | 0.0° |
| H14 | C17 | C16 | H15 | 0.0° | 0.3° |
