WJH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.75Å | 1.71Å | Aromatic |
| S1 | C13 | sing | 1.76Å | 1.75Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.37Å | Aromatic |
| C2 | N4 | sing | 1.39Å | 1.41Å | |
| C3 | C9 | sing | 1.47Å | 1.45Å | |
| C3 | C14 | sing | 1.45Å | 1.43Å | Aromatic |
| N4 | C19 | sing | 1.35Å | 1.41Å | |
| C5 | N6 | doub | 1.30Å | 1.31Å | Aromatic |
| C5 | N8 | sing | 1.34Å | 1.37Å | Aromatic |
| C5 | C10 | sing | 1.51Å | 1.49Å | |
| N6 | O7 | sing | 1.21Å | 1.37Å | Aromatic |
| O7 | C9 | sing | 1.34Å | 1.38Å | Aromatic |
| N8 | C9 | doub | 1.33Å | 1.31Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C10 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | doub | 1.34Å | 1.37Å | Aromatic |
| C13 | C18 | sing | 1.52Å | 1.52Å | |
| C14 | C15 | sing | 1.52Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| C19 | C20 | sing | 1.48Å | 1.46Å | |
| C19 | O21 | doub | 1.22Å | 1.26Å | |
| C20 | C22 | doub | 1.33Å | 1.35Å | |
| C20 | C26 | sing | 1.50Å | 1.53Å | |
| C22 | C23 | sing | 1.50Å | 1.52Å | |
| C22 | C27 | sing | 1.47Å | 1.46Å | |
| C23 | O24 | sing | 1.43Å | 1.44Å | |
| O24 | C25 | sing | 1.43Å | 1.46Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C27 | O28 | sing | 1.35Å | 1.36Å | |
| C27 | O29 | doub | 1.21Å | 1.23Å | |
| C10 | H31 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H37 | sing | 1.09Å | 1.10Å | |
| C15 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H38 | sing | 1.09Å | 1.10Å | |
| C16 | H39 | sing | 1.09Å | 1.10Å | |
| C17 | H40 | sing | 1.09Å | 1.10Å | |
| C17 | H41 | sing | 1.09Å | 1.10Å | |
| C18 | H42 | sing | 1.09Å | 1.10Å | |
| C18 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H44 | sing | 1.09Å | 1.10Å | |
| C23 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C26 | H49 | sing | 1.09Å | 1.10Å | |
| C26 | H48 | sing | 1.09Å | 1.10Å | |
| N4 | H30 | sing | 0.97Å | 1.00Å | |
| C12 | H35 | sing | 1.09Å | 1.10Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| O28 | H50 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C13 | 88.6° | 92.2° |
| S1 | C2 | C3 | 115.8° | 109.8° |
| S1 | C2 | N4 | 120.6° | 125.2° |
| S1 | C13 | C14 | 113.5° | 111.0° |
| S1 | C13 | C18 | 120.3° | 124.6° |
| C3 | C2 | N4 | 123.6° | 125.1° |
| C2 | C3 | C9 | 120.1° | 123.2° |
| C2 | C3 | C14 | 110.5° | 113.7° |
| C2 | N4 | C19 | 127.1° | 119.9° |
| C2 | N4 | H30 | 116.4° | 120.0° |
| C9 | C3 | C14 | 129.3° | 123.1° |
| C3 | C9 | O7 | 119.4° | 126.8° |
| C3 | C9 | N8 | 127.1° | 126.7° |
| C3 | C14 | C13 | 111.6° | 113.3° |
| C3 | C14 | C15 | 126.4° | 123.4° |
| N4 | C19 | C20 | 116.7° | 120.0° |
| N4 | C19 | O21 | 119.4° | 120.1° |
| C19 | N4 | H30 | 116.4° | 120.1° |
| N6 | C5 | N8 | 114.9° | 107.7° |
| N6 | C5 | C10 | 123.8° | 126.1° |
| C5 | N6 | O7 | 105.2° | 110.6° |
| N8 | C5 | C10 | 121.3° | 126.2° |
| C5 | N8 | C9 | 101.4° | 105.5° |
| C5 | C10 | C11 | 119.0° | 117.5° |
| C5 | C10 | C12 | 116.7° | 117.5° |
| C5 | C10 | H31 | 116.4° | 115.6° |
| N6 | O7 | C9 | 104.9° | 109.7° |
| O7 | C9 | N8 | 113.5° | 106.5° |
| C11 | C10 | C12 | 60.8° | 60.0° |
| C10 | C11 | C12 | 59.7° | 60.0° |
| C11 | C10 | H31 | 116.2° | 117.5° |
| C10 | C11 | H32 | 120.1° | 117.5° |
| C10 | C11 | H33 | 120.0° | 117.5° |
| C10 | C12 | C11 | 59.6° | 60.0° |
| C12 | C10 | H31 | 116.2° | 117.5° |
| C10 | C12 | H35 | 120.1° | 117.5° |
| C10 | C12 | H34 | 120.1° | 117.5° |
| C12 | C11 | H32 | 120.1° | 117.5° |
| C12 | C11 | H33 | 120.1° | 117.6° |
| C11 | C12 | H35 | 120.1° | 117.5° |
| C11 | C12 | H34 | 120.1° | 117.5° |
| C14 | C13 | C18 | 126.2° | 124.4° |
| C13 | C14 | C15 | 122.0° | 123.3° |
| C13 | C18 | C17 | 111.7° | 108.8° |
| C13 | C18 | H42 | 108.9° | 109.6° |
| C13 | C18 | H43 | 108.9° | 109.6° |
| C14 | C15 | C16 | 110.6° | 108.9° |
| C14 | C15 | H37 | 109.2° | 109.6° |
| C14 | C15 | H36 | 109.2° | 109.6° |
| C15 | C16 | C17 | 114.5° | 109.2° |
| C16 | C15 | H37 | 109.2° | 109.6° |
| C16 | C15 | H36 | 109.2° | 109.6° |
| C15 | C16 | H38 | 108.2° | 109.5° |
| C15 | C16 | H39 | 108.2° | 109.5° |
| C16 | C17 | C18 | 112.7° | 109.0° |
| C17 | C16 | H38 | 108.2° | 109.5° |
| C17 | C16 | H39 | 108.2° | 109.5° |
| C16 | C17 | H40 | 108.6° | 109.6° |
| C16 | C17 | H41 | 108.7° | 109.6° |
| C18 | C17 | H40 | 108.7° | 109.5° |
| C18 | C17 | H41 | 108.7° | 109.6° |
| C17 | C18 | H42 | 108.9° | 109.6° |
| C17 | C18 | H43 | 108.9° | 109.6° |
| C20 | C19 | O21 | 123.9° | 120.0° |
| C19 | C20 | C22 | 125.5° | 119.0° |
| C19 | C20 | C26 | 114.5° | 118.9° |
| C22 | C20 | C26 | 120.0° | 122.1° |
| C20 | C22 | C23 | 124.6° | 122.4° |
| C20 | C22 | C27 | 121.6° | 118.8° |
| C20 | C26 | C25 | 110.5° | 109.6° |
| C20 | C26 | H49 | 109.2° | 109.5° |
| C20 | C26 | H48 | 109.2° | 109.5° |
| C23 | C22 | C27 | 113.7° | 118.8° |
| C22 | C23 | O24 | 113.5° | 110.1° |
| C22 | C23 | H44 | 108.4° | 109.4° |
| C22 | C23 | H45 | 108.5° | 109.4° |
| C22 | C27 | O28 | 120.3° | 120.0° |
| C22 | C27 | O29 | 119.7° | 120.0° |
| C23 | O24 | C25 | 112.9° | 113.3° |
| O24 | C23 | H44 | 108.5° | 109.3° |
| O24 | C23 | H45 | 108.5° | 109.4° |
| O24 | C25 | C26 | 114.3° | 108.6° |
| O24 | C25 | H47 | 108.2° | 109.5° |
| O24 | C25 | H46 | 108.3° | 109.8° |
| C26 | C25 | H47 | 108.2° | 109.7° |
| C26 | C25 | H46 | 108.2° | 109.6° |
| C25 | C26 | H49 | 109.2° | 109.4° |
| C25 | C26 | H48 | 109.2° | 109.5° |
| O28 | C27 | O29 | 120.0° | 120.0° |
| C27 | O28 | H50 | 109.5° | 117.0° |
| H32 | C11 | H33 | 109.5° | 115.5° |
| H37 | C15 | H36 | 109.5° | 109.5° |
| H38 | C16 | H39 | 109.5° | 109.6° |
| H40 | C17 | H41 | 109.4° | 109.6° |
| H42 | C18 | H43 | 109.5° | 109.7° |
| H44 | C23 | H45 | 109.4° | 109.3° |
| H47 | C25 | H46 | 109.5° | 109.6° |
| H49 | C26 | H48 | 109.5° | 109.4° |
| H35 | C12 | H34 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | N4 | 178.0° | 180.0° |
| S1 | C2 | C3 | C9 | 179.1° | 180.0° |
| S1 | C2 | C3 | C14 | 0.7° | 0.0° |
| S1 | C2 | N4 | C19 | 1.3° | 0.0° |
| C2 | S1 | C13 | C14 | 0.8° | 0.0° |
| C2 | S1 | C13 | C18 | 179.8° | 179.8° |
| S1 | C2 | N4 | H30 | 178.7° | 179.9° |
| C13 | S1 | C2 | C3 | 0.0° | 0.0° |
| C13 | S1 | C2 | N4 | 178.1° | 180.0° |
| S1 | C13 | C14 | C3 | 1.4° | 0.0° |
| S1 | C13 | C14 | C18 | 178.9° | 179.8° |
| S1 | C13 | C14 | C15 | 179.0° | 179.8° |
| S1 | C13 | C18 | C17 | 172.2° | 163.7° |
| S1 | C13 | C18 | H42 | 67.5° | 76.5° |
| S1 | C13 | C18 | H43 | 51.9° | 43.9° |
| C2 | C3 | C9 | C14 | 178.0° | 180.0° |
| C3 | C2 | N4 | C19 | 179.3° | 180.0° |
| C2 | C3 | C9 | O7 | 176.3° | 180.0° |
| C2 | C3 | C9 | N8 | 3.9° | 0.0° |
| C2 | C3 | C14 | C13 | 1.3° | 0.0° |
| C2 | C3 | C14 | C15 | 179.0° | 179.8° |
| C3 | C2 | N4 | H30 | 0.7° | 0.0° |
| N4 | C2 | C3 | C9 | 2.8° | 0.1° |
| N4 | C2 | C3 | C14 | 178.8° | 180.0° |
| C2 | N4 | C19 | H30 | 180.0° | 179.9° |
| C2 | N4 | C19 | C20 | 171.4° | 180.0° |
| C2 | N4 | C19 | O21 | 9.4° | 0.0° |
| C3 | C9 | N8 | C5 | 179.8° | 180.0° |
| C3 | C9 | O7 | N6 | 179.9° | 180.0° |
| C3 | C9 | O7 | N8 | 179.8° | 180.0° |
| C9 | C3 | C14 | C13 | 179.5° | 180.0° |
| C9 | C3 | C14 | C15 | 0.8° | 0.2° |
| C14 | C3 | C9 | O7 | 1.8° | 0.0° |
| C14 | C3 | C9 | N8 | 178.0° | 180.0° |
| C3 | C14 | C13 | C15 | 179.6° | 179.8° |
| C3 | C14 | C13 | C18 | 179.7° | 179.8° |
| C3 | C14 | C15 | C16 | 160.1° | 162.5° |
| C3 | C14 | C15 | H37 | 79.7° | 42.6° |
| C3 | C14 | C15 | H36 | 39.9° | 77.7° |
| N4 | C19 | C20 | O21 | 179.1° | 179.9° |
| N4 | C19 | C20 | C22 | 172.3° | 76.3° |
| N4 | C19 | C20 | C26 | 5.7° | 104.0° |
| N6 | C5 | N8 | C10 | 178.1° | 179.8° |
| C5 | N6 | O7 | C9 | 0.3° | 0.1° |
| N6 | C5 | N8 | C9 | 0.6° | 0.0° |
| N6 | C5 | C10 | C11 | 140.6° | 60.0° |
| N6 | C5 | C10 | C12 | 149.6° | 8.6° |
| N6 | C5 | C10 | H31 | 6.4° | 154.3° |
| N8 | C5 | N6 | O7 | 0.6° | 0.0° |
| C5 | N8 | C9 | O7 | 0.3° | 0.0° |
| N8 | C5 | C10 | C11 | 41.5° | 119.7° |
| N8 | C5 | C10 | C12 | 28.3° | 171.7° |
| N8 | C5 | C10 | H31 | 171.5° | 26.0° |
| C10 | C5 | N6 | O7 | 178.6° | 179.7° |
| C10 | C5 | N8 | C9 | 178.7° | 179.8° |
| C5 | C10 | C11 | C12 | 106.2° | 107.5° |
| C5 | C10 | C11 | H31 | 147.1° | 145.0° |
| C5 | C10 | C12 | H31 | 143.3° | 145.0° |
| C5 | C10 | C11 | H32 | 144.4° | 145.0° |
| C5 | C10 | C11 | H33 | 3.2° | 0.0° |
| C5 | C10 | C12 | H35 | 0.5° | 0.0° |
| C5 | C10 | C12 | H34 | 140.8° | 145.0° |
| N6 | O7 | C9 | N8 | 0.0° | 0.0° |
| C11 | C10 | C12 | H31 | 106.8° | 107.5° |
| C10 | C11 | C12 | H32 | 109.4° | 107.5° |
| C10 | C11 | C12 | H33 | 109.4° | 107.5° |
| C10 | C11 | H32 | H33 | 144.9° | 145.7° |
| C11 | C10 | C12 | H35 | 109.3° | 107.5° |
| C11 | C10 | C12 | H34 | 109.3° | 107.5° |
| C10 | C12 | H35 | H34 | 145.0° | 145.6° |
| C12 | C11 | H32 | H33 | 144.9° | 145.7° |
| C11 | C12 | H35 | H34 | 145.0° | 145.7° |
| C13 | C14 | C15 | C16 | 19.5° | 17.3° |
| C14 | C13 | C18 | C17 | 6.6° | 16.5° |
| C13 | C14 | C15 | H37 | 100.7° | 137.2° |
| C13 | C14 | C15 | H36 | 139.7° | 102.6° |
| C14 | C13 | C18 | H42 | 113.7° | 103.2° |
| C14 | C13 | C18 | H43 | 126.9° | 136.4° |
| C18 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C18 | C17 | C16 | 33.0° | 49.9° |
| C13 | C18 | C17 | H42 | 120.3° | 119.8° |
| C13 | C18 | C17 | H43 | 120.3° | 119.8° |
| C13 | C18 | C17 | H40 | 87.5° | 69.9° |
| C13 | C18 | C17 | H41 | 153.5° | 169.8° |
| C13 | C18 | H42 | H43 | 119.0° | 120.4° |
| C14 | C15 | C16 | H37 | 120.2° | 119.9° |
| C14 | C15 | C16 | H36 | 120.2° | 119.9° |
| C14 | C15 | C16 | C17 | 47.1° | 50.8° |
| C14 | C15 | H37 | H36 | 119.5° | 120.3° |
| C14 | C15 | C16 | H38 | 167.8° | 170.7° |
| C14 | C15 | C16 | H39 | 73.7° | 69.1° |
| C15 | C16 | C17 | H38 | 120.7° | 119.9° |
| C15 | C16 | C17 | H39 | 120.7° | 119.9° |
| C15 | C16 | C17 | C18 | 55.5° | 70.4° |
| C16 | C15 | H37 | H36 | 119.5° | 120.3° |
| C15 | C16 | H38 | H39 | 117.7° | 120.1° |
| C15 | C16 | C17 | H40 | 65.0° | 49.4° |
| C15 | C16 | C17 | H41 | 176.0° | 169.7° |
| C16 | C17 | C18 | H40 | 120.5° | 119.8° |
| C16 | C17 | C18 | H41 | 120.5° | 119.9° |
| C17 | C16 | C15 | H37 | 73.1° | 170.7° |
| C17 | C16 | C15 | H36 | 167.2° | 69.0° |
| C17 | C16 | H38 | H39 | 117.7° | 120.2° |
| C16 | C17 | H40 | H41 | 118.5° | 120.3° |
| C16 | C17 | C18 | H42 | 87.3° | 69.9° |
| C16 | C17 | C18 | H43 | 153.4° | 169.7° |
| C18 | C17 | C16 | H38 | 176.2° | 169.7° |
| C18 | C17 | C16 | H39 | 65.3° | 49.5° |
| C18 | C17 | H40 | H41 | 118.5° | 120.2° |
| C17 | C18 | H42 | H43 | 119.0° | 120.3° |
| C19 | C20 | C22 | C26 | 177.9° | 179.7° |
| C19 | C20 | C22 | C23 | 178.5° | 179.7° |
| C19 | C20 | C22 | C27 | 1.2° | 0.3° |
| C19 | C20 | C26 | C25 | 165.5° | 163.3° |
| C19 | C20 | C26 | H49 | 74.4° | 76.7° |
| C19 | C20 | C26 | H48 | 45.3° | 43.3° |
| C20 | C19 | N4 | H30 | 8.6° | 0.0° |
| O21 | C19 | C20 | C22 | 8.6° | 103.7° |
| O21 | C19 | C20 | C26 | 173.4° | 76.1° |
| O21 | C19 | N4 | H30 | 170.6° | 179.9° |
| C20 | C22 | C23 | C27 | 177.5° | 180.0° |
| C20 | C22 | C23 | O24 | 11.9° | 15.7° |
| C22 | C20 | C26 | C25 | 16.4° | 16.9° |
| C20 | C22 | C27 | O28 | 94.9° | 173.8° |
| C20 | C22 | C27 | O29 | 83.3° | 6.2° |
| C20 | C22 | C23 | H44 | 108.8° | 104.5° |
| C20 | C22 | C23 | H45 | 132.5° | 135.9° |
| C22 | C20 | C26 | H49 | 103.8° | 103.1° |
| C22 | C20 | C26 | H48 | 136.6° | 137.0° |
| C26 | C20 | C22 | C23 | 0.6° | 0.6° |
| C26 | C20 | C22 | C27 | 176.7° | 179.4° |
| C20 | C26 | C25 | O24 | 45.1° | 48.3° |
| C20 | C26 | C25 | H49 | 120.2° | 120.0° |
| C20 | C26 | C25 | H48 | 120.2° | 120.1° |
| C20 | C26 | C25 | H47 | 75.7° | 168.0° |
| C20 | C26 | C25 | H46 | 165.8° | 71.6° |
| C20 | C26 | H49 | H48 | 119.5° | 120.0° |
| C22 | C23 | O24 | H44 | 120.6° | 120.2° |
| C22 | C23 | O24 | H45 | 120.6° | 120.2° |
| C22 | C23 | O24 | C25 | 39.8° | 50.5° |
| C23 | C22 | C27 | O28 | 87.6° | 6.2° |
| C23 | C22 | C27 | O29 | 94.3° | 173.8° |
| C22 | C23 | H44 | H45 | 118.1° | 119.7° |
| C27 | C22 | C23 | O24 | 165.6° | 164.3° |
| C22 | C27 | O28 | O29 | 178.2° | 180.0° |
| C27 | C22 | C23 | H44 | 73.7° | 75.5° |
| C27 | C22 | C23 | H45 | 45.0° | 44.2° |
| C22 | C27 | O28 | H50 | 178.1° | 180.0° |
| C23 | O24 | C25 | C26 | 58.7° | 69.1° |
| O24 | C23 | H44 | H45 | 118.2° | 119.7° |
| C23 | O24 | C25 | H47 | 62.0° | 171.2° |
| C23 | O24 | C25 | H46 | 179.4° | 50.8° |
| O24 | C25 | C26 | H47 | 120.7° | 119.7° |
| O24 | C25 | C26 | H46 | 120.7° | 119.9° |
| C25 | O24 | C23 | H44 | 80.8° | 69.6° |
| C25 | O24 | C23 | H45 | 160.4° | 170.8° |
| O24 | C25 | H47 | H46 | 117.8° | 120.5° |
| O24 | C25 | C26 | H49 | 75.1° | 71.7° |
| O24 | C25 | C26 | H48 | 165.2° | 168.4° |
| C26 | C25 | H47 | H46 | 117.7° | 120.4° |
| C25 | C26 | H49 | H48 | 119.5° | 120.0° |
| O29 | C27 | O28 | H50 | 0.0° | 0.0° |
| H31 | C10 | C11 | H32 | 2.7° | 0.0° |
| H31 | C10 | C11 | H33 | 143.9° | 145.0° |
| H31 | C10 | C12 | H35 | 143.9° | 145.0° |
| H31 | C10 | C12 | H34 | 2.6° | 0.0° |
| H32 | C11 | C12 | H35 | 141.2° | 145.0° |
| H32 | C11 | C12 | H34 | 0.0° | 0.0° |
| H33 | C11 | C12 | H35 | 0.0° | 0.0° |
| H33 | C11 | C12 | H34 | 141.3° | 145.1° |
| H37 | C15 | C16 | H38 | 47.7° | 69.4° |
| H37 | C15 | C16 | H39 | 166.2° | 50.8° |
| H36 | C15 | C16 | H38 | 72.0° | 50.9° |
| H36 | C15 | C16 | H39 | 46.5° | 171.0° |
| H38 | C16 | C17 | H40 | 55.7° | 70.5° |
| H38 | C16 | C17 | H41 | 63.3° | 49.8° |
| H39 | C16 | C17 | H40 | 174.2° | 169.3° |
| H39 | C16 | C17 | H41 | 55.2° | 70.4° |
| H40 | C17 | C18 | H42 | 152.2° | 170.2° |
| H40 | C17 | C18 | H43 | 32.9° | 49.9° |
| H41 | C17 | C18 | H42 | 33.2° | 50.0° |
| H41 | C17 | C18 | H43 | 86.1° | 70.4° |
| H47 | C25 | C26 | H49 | 164.2° | 48.0° |
| H47 | C25 | C26 | H48 | 44.5° | 71.9° |
| H46 | C25 | C26 | H49 | 45.6° | 168.4° |
| H46 | C25 | C26 | H48 | 74.0° | 48.5° |
