WK9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.34Å | 1.43Å | |
| C1 | C3 | doub | 1.46Å | 1.43Å | |
| C2 | N4 | sing | 1.35Å | 1.37Å | |
| N4 | C5 | sing | 1.35Å | 1.40Å | |
| C2 | S6 | doub | 1.56Å | 1.68Å | |
| C3 | C7 | sing | 1.52Å | 1.40Å | |
| S6 | C7 | sing | 1.83Å | 1.69Å | |
| C3 | C8 | sing | 1.33Å | 1.47Å | |
| C1 | C9 | sing | 1.47Å | 1.43Å | |
| C5 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C8 | S13 | doub | 1.56Å | 1.70Å | |
| C5 | O14 | doub | 1.21Å | 1.23Å | |
| C8 | C15 | sing | 1.50Å | 1.42Å | |
| S13 | C16 | sing | 1.83Å | 1.67Å | |
| C9 | O17 | doub | 1.22Å | 1.23Å | |
| C12 | O18 | doub | 1.21Å | 1.21Å | |
| C15 | C19 | sing | 1.54Å | 1.44Å | |
| C16 | C19 | sing | 1.55Å | 1.40Å | |
| C20 | C21 | sing | 1.53Å | 1.34Å | |
| C12 | O22 | sing | 1.34Å | 1.28Å | |
| C9 | O23 | sing | 1.35Å | 1.34Å | |
| C10 | C24 | sing | 1.53Å | 1.52Å | |
| C21 | C24 | sing | 1.53Å | 1.48Å | |
| C11 | C25 | sing | 1.53Å | 1.51Å | |
| C20 | C25 | sing | 1.53Å | 1.51Å | |
| O23 | C26 | sing | 1.45Å | 1.41Å | |
| N4 | H27 | sing | 0.97Å | 1.00Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H28 | sing | 1.09Å | 1.10Å | |
| C10 | H29 | sing | 1.09Å | 1.10Å | |
| C11 | H30 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H31 | sing | 1.09Å | 1.10Å | |
| C16 | H32 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| O22 | H36 | sing | 0.97Å | 0.95Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| S6 | H7 | sing | 1.35Å | 1.30Å | |
| S13 | H8 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 111.0° | 117.7° |
| C1 | C2 | N4 | 123.1° | 123.9° |
| C1 | C2 | S6 | 113.4° | 112.2° |
| C2 | C1 | C9 | 120.4° | 121.2° |
| C1 | C3 | C7 | 108.7° | 108.5° |
| C1 | C3 | C8 | 129.0° | 125.8° |
| C3 | C1 | C9 | 128.5° | 121.2° |
| C2 | N4 | C5 | 121.4° | 120.0° |
| N4 | C2 | S6 | 123.4° | 123.9° |
| C2 | N4 | H27 | 119.3° | 120.0° |
| N4 | C5 | C10 | 117.0° | 120.0° |
| N4 | C5 | O14 | 123.0° | 120.1° |
| C5 | N4 | H27 | 119.3° | 120.1° |
| C2 | S6 | C7 | 90.6° | 99.2° |
| C2 | S6 | H7 | 114.0° | 103.0° |
| C3 | C7 | S6 | 116.1° | 102.4° |
| C7 | C3 | C8 | 122.0° | 125.7° |
| C3 | C7 | H1 | 107.8° | 110.8° |
| C3 | C7 | H28 | 107.8° | 110.8° |
| S6 | C7 | H1 | 107.8° | 110.8° |
| S6 | C7 | H28 | 107.8° | 110.8° |
| C7 | S6 | H7 | 114.0° | 103.0° |
| C3 | C8 | S13 | 119.3° | 125.0° |
| C3 | C8 | C15 | 127.9° | 125.0° |
| C1 | C9 | O17 | 123.7° | 120.0° |
| C1 | C9 | O23 | 116.6° | 120.0° |
| C5 | C10 | C11 | 108.5° | 109.4° |
| C10 | C5 | O14 | 120.0° | 120.0° |
| C5 | C10 | C24 | 112.0° | 109.5° |
| C5 | C10 | H29 | 108.2° | 109.4° |
| C10 | C11 | C12 | 111.5° | 109.5° |
| C11 | C10 | C24 | 112.7° | 109.5° |
| C10 | C11 | C25 | 112.0° | 109.5° |
| C11 | C10 | H29 | 107.4° | 109.5° |
| C10 | C11 | H30 | 106.9° | 109.4° |
| C11 | C12 | O18 | 128.7° | 120.0° |
| C11 | C12 | O22 | 110.9° | 120.1° |
| C12 | C11 | C25 | 111.5° | 109.5° |
| C12 | C11 | H30 | 107.4° | 109.5° |
| S13 | C8 | C15 | 112.8° | 110.1° |
| C8 | S13 | C16 | 92.3° | 98.6° |
| C8 | S13 | H8 | 113.6° | 103.0° |
| C8 | C15 | C19 | 110.0° | 111.9° |
| C8 | C15 | H2 | 109.4° | 109.0° |
| C8 | C15 | H31 | 109.3° | 109.0° |
| S13 | C16 | C19 | 113.7° | 100.7° |
| S13 | C16 | H32 | 108.4° | 111.2° |
| S13 | C16 | H3 | 108.4° | 111.2° |
| C16 | S13 | H8 | 113.6° | 103.0° |
| O17 | C9 | O23 | 119.6° | 120.0° |
| O18 | C12 | O22 | 120.4° | 120.0° |
| C15 | C19 | C16 | 111.2° | 104.3° |
| C19 | C15 | H2 | 109.3° | 109.0° |
| C19 | C15 | H31 | 109.3° | 109.0° |
| C15 | C19 | H4 | 109.0° | 110.4° |
| C15 | C19 | H33 | 109.0° | 110.4° |
| C19 | C16 | H32 | 108.4° | 111.3° |
| C19 | C16 | H3 | 108.4° | 111.1° |
| C16 | C19 | H4 | 109.1° | 110.4° |
| C16 | C19 | H33 | 109.0° | 110.6° |
| C20 | C21 | C24 | 125.6° | 109.5° |
| C21 | C20 | C25 | 122.5° | 109.5° |
| C21 | C20 | H5 | 106.1° | 109.5° |
| C21 | C20 | H34 | 106.1° | 109.5° |
| C20 | C21 | H35 | 105.3° | 109.5° |
| C20 | C21 | H6 | 105.3° | 109.5° |
| C12 | O22 | H36 | 109.5° | 117.0° |
| C9 | O23 | C26 | 114.6° | 117.0° |
| C10 | C24 | C21 | 112.8° | 109.5° |
| C24 | C10 | H29 | 107.8° | 109.5° |
| C10 | C24 | H38 | 108.6° | 109.4° |
| C10 | C24 | H37 | 108.6° | 109.4° |
| C24 | C21 | H35 | 105.3° | 109.4° |
| C24 | C21 | H6 | 105.3° | 109.4° |
| C21 | C24 | H38 | 108.6° | 109.5° |
| C21 | C24 | H37 | 108.6° | 109.5° |
| C11 | C25 | C20 | 110.7° | 109.5° |
| C25 | C11 | H30 | 107.3° | 109.4° |
| C11 | C25 | H39 | 109.2° | 109.4° |
| C11 | C25 | H40 | 109.1° | 109.5° |
| C25 | C20 | H5 | 106.1° | 109.4° |
| C25 | C20 | H34 | 106.1° | 109.5° |
| C20 | C25 | H39 | 109.2° | 109.5° |
| C20 | C25 | H40 | 109.1° | 109.5° |
| O23 | C26 | H43 | 109.5° | 109.5° |
| O23 | C26 | H42 | 109.5° | 109.5° |
| O23 | C26 | H41 | 109.5° | 109.5° |
| H1 | C7 | H28 | 109.5° | 110.9° |
| H2 | C15 | H31 | 109.5° | 108.9° |
| H32 | C16 | H3 | 109.5° | 111.0° |
| H4 | C19 | H33 | 109.5° | 110.6° |
| H5 | C20 | H34 | 109.5° | 109.5° |
| H35 | C21 | H6 | 109.5° | 109.5° |
| H38 | C24 | H37 | 109.5° | 109.5° |
| H39 | C25 | H40 | 109.5° | 109.5° |
| H43 | C26 | H42 | 109.5° | 109.5° |
| H43 | C26 | H41 | 109.4° | 109.5° |
| H42 | C26 | H41 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C9 | 176.8° | 179.8° |
| C1 | C2 | N4 | S6 | 177.7° | 180.0° |
| C1 | C2 | N4 | C5 | 178.1° | 174.6° |
| C2 | C1 | C3 | C7 | 3.2° | 0.0° |
| C1 | C2 | S6 | C7 | 1.8° | 0.0° |
| C2 | C1 | C3 | C8 | 177.4° | 180.0° |
| C2 | C1 | C9 | O17 | 2.6° | 75.9° |
| C2 | C1 | C9 | O23 | 179.9° | 104.1° |
| C1 | C2 | N4 | H27 | 1.8° | 5.4° |
| C1 | C2 | S6 | H7 | 118.4° | 105.7° |
| C3 | C1 | C2 | N4 | 178.5° | 180.0° |
| C3 | C1 | C2 | S6 | 0.6° | 0.0° |
| C1 | C3 | C7 | C8 | 174.7° | 180.0° |
| C1 | C3 | C7 | S6 | 4.7° | 0.0° |
| C1 | C3 | C8 | S13 | 133.5° | 5.5° |
| C1 | C3 | C8 | C15 | 47.0° | 174.8° |
| C3 | C1 | C9 | O17 | 179.1° | 104.3° |
| C3 | C1 | C9 | O23 | 3.6° | 75.7° |
| C1 | C3 | C7 | H1 | 125.7° | 118.3° |
| C1 | C3 | C7 | H28 | 116.2° | 118.3° |
| C2 | N4 | C5 | H27 | 180.0° | 180.0° |
| N4 | C2 | S6 | C7 | 176.2° | 180.0° |
| N4 | C2 | C1 | C9 | 1.4° | 0.2° |
| C2 | N4 | C5 | C10 | 178.3° | 180.0° |
| C2 | N4 | C5 | O14 | 0.2° | 0.0° |
| N4 | C2 | S6 | H7 | 59.5° | 74.3° |
| C5 | N4 | C2 | S6 | 4.1° | 5.4° |
| N4 | C5 | C10 | O14 | 178.6° | 179.9° |
| N4 | C5 | C10 | C11 | 88.8° | 180.0° |
| N4 | C5 | C10 | C24 | 36.2° | 60.0° |
| N4 | C5 | C10 | H29 | 154.9° | 60.1° |
| C2 | S6 | C7 | C3 | 3.8° | 0.0° |
| C2 | S6 | C7 | H7 | 116.7° | 105.7° |
| S6 | C2 | C1 | C9 | 176.5° | 179.8° |
| S6 | C2 | N4 | H27 | 175.9° | 174.6° |
| C2 | S6 | C7 | H1 | 124.8° | 118.2° |
| C2 | S6 | C7 | H28 | 117.1° | 118.2° |
| C3 | C7 | S6 | H1 | 120.9° | 118.2° |
| C3 | C7 | S6 | H28 | 120.9° | 118.2° |
| C7 | C3 | C1 | C9 | 173.6° | 179.8° |
| C7 | C3 | C8 | S13 | 40.0° | 174.5° |
| C7 | C3 | C8 | C15 | 139.4° | 5.2° |
| C3 | C7 | H1 | H28 | 117.0° | 123.4° |
| C3 | C7 | S6 | H7 | 120.5° | 105.7° |
| S6 | C7 | C3 | C8 | 179.4° | 180.0° |
| S6 | C7 | H1 | H28 | 117.0° | 123.5° |
| C8 | C3 | C1 | C9 | 0.6° | 0.3° |
| C3 | C8 | S13 | C15 | 179.5° | 179.8° |
| C3 | C8 | S13 | C16 | 178.6° | 161.4° |
| C3 | C8 | C15 | C19 | 178.1° | 176.8° |
| C8 | C3 | C7 | H1 | 59.6° | 61.8° |
| C8 | C3 | C7 | H28 | 58.5° | 61.7° |
| C3 | C8 | C15 | H2 | 58.0° | 62.5° |
| C3 | C8 | C15 | H31 | 61.9° | 56.2° |
| C3 | C8 | S13 | H8 | 64.4° | 93.0° |
| C1 | C9 | O17 | O23 | 177.2° | 180.0° |
| C1 | C9 | O23 | C26 | 177.7° | 180.0° |
| C5 | C10 | C11 | C24 | 124.6° | 120.0° |
| C5 | C10 | C11 | H29 | 116.8° | 119.9° |
| C5 | C10 | C11 | C12 | 57.3° | 60.0° |
| C5 | C10 | C24 | H29 | 118.9° | 120.0° |
| C5 | C10 | C24 | C21 | 88.2° | 60.0° |
| C5 | C10 | C11 | C25 | 68.4° | 60.1° |
| C10 | C5 | N4 | H27 | 1.7° | 0.1° |
| C5 | C10 | C11 | H30 | 174.4° | 180.0° |
| C5 | C10 | C24 | H38 | 151.4° | 180.0° |
| C5 | C10 | C24 | H37 | 32.4° | 60.0° |
| C10 | C11 | C12 | C25 | 126.0° | 120.1° |
| C10 | C11 | C12 | H30 | 116.7° | 120.0° |
| C11 | C10 | C5 | O14 | 89.8° | 0.0° |
| C10 | C11 | C12 | O18 | 102.5° | 0.1° |
| C10 | C11 | C12 | O22 | 77.8° | 180.0° |
| C11 | C10 | C24 | H29 | 118.4° | 120.1° |
| C11 | C10 | C24 | C21 | 34.5° | 59.9° |
| C10 | C11 | C25 | H30 | 117.0° | 120.0° |
| C10 | C11 | C25 | C20 | 47.4° | 59.9° |
| C11 | C10 | C24 | H38 | 86.0° | 60.1° |
| C11 | C10 | C24 | H37 | 155.0° | 180.0° |
| C10 | C11 | C25 | H39 | 72.8° | 60.0° |
| C10 | C11 | C25 | H40 | 167.6° | 180.0° |
| C11 | C12 | O18 | O22 | 179.7° | 180.0° |
| C12 | C11 | C10 | C24 | 178.1° | 180.0° |
| C12 | C11 | C25 | H30 | 117.3° | 120.0° |
| C12 | C11 | C25 | C20 | 173.1° | 180.0° |
| C12 | C11 | C10 | H29 | 59.4° | 59.9° |
| C11 | C12 | O22 | H36 | 179.7° | 180.0° |
| C12 | C11 | C25 | H39 | 52.9° | 60.0° |
| C12 | C11 | C25 | H40 | 66.7° | 60.0° |
| C8 | S13 | C16 | H8 | 117.0° | 105.6° |
| S13 | C8 | C15 | C19 | 1.4° | 3.4° |
| C8 | S13 | C16 | C19 | 0.2° | 33.7° |
| S13 | C8 | C15 | H2 | 121.5° | 117.3° |
| S13 | C8 | C15 | H31 | 118.6° | 124.0° |
| C8 | S13 | C16 | H32 | 120.8° | 151.7° |
| C8 | S13 | C16 | H3 | 120.4° | 84.0° |
| O14 | C5 | C10 | C24 | 145.2° | 120.0° |
| O14 | C5 | N4 | H27 | 179.8° | 180.0° |
| O14 | C5 | C10 | H29 | 26.5° | 120.0° |
| C15 | C8 | S13 | C16 | 0.9° | 18.3° |
| C8 | C15 | C19 | H2 | 120.1° | 120.6° |
| C8 | C15 | C19 | H31 | 120.1° | 120.6° |
| C8 | C15 | C19 | C16 | 1.3° | 28.0° |
| C8 | C15 | H2 | H31 | 119.8° | 118.8° |
| C8 | C15 | C19 | H4 | 119.0° | 146.6° |
| C8 | C15 | C19 | H33 | 121.5° | 90.8° |
| C15 | C8 | S13 | H8 | 116.1° | 87.2° |
| S13 | C16 | C19 | C15 | 0.6° | 36.4° |
| S13 | C16 | C19 | H32 | 120.6° | 117.9° |
| S13 | C16 | C19 | H3 | 120.6° | 117.8° |
| S13 | C16 | H32 | H3 | 118.1° | 124.3° |
| S13 | C16 | C19 | H4 | 119.7° | 155.0° |
| S13 | C16 | C19 | H33 | 120.9° | 82.3° |
| O17 | C9 | O23 | C26 | 0.3° | 0.0° |
| O18 | C12 | C11 | C25 | 23.5° | 120.0° |
| O18 | C12 | C11 | H30 | 140.8° | 120.0° |
| O18 | C12 | O22 | H36 | 0.0° | 0.0° |
| C15 | C19 | C16 | H4 | 120.3° | 118.6° |
| C15 | C19 | C16 | H33 | 120.3° | 118.7° |
| C19 | C15 | H2 | H31 | 119.7° | 118.8° |
| C15 | C19 | C16 | H32 | 120.0° | 154.3° |
| C15 | C19 | C16 | H3 | 121.2° | 81.5° |
| C15 | C19 | H4 | H33 | 119.2° | 122.5° |
| C16 | C19 | C15 | H2 | 121.4° | 92.6° |
| C16 | C19 | C15 | H31 | 118.8° | 148.6° |
| C19 | C16 | H32 | H3 | 118.1° | 124.3° |
| C16 | C19 | H4 | H33 | 119.2° | 122.7° |
| C19 | C16 | S13 | H8 | 116.8° | 71.8° |
| C20 | C21 | C24 | C10 | 7.5° | 60.0° |
| C20 | C21 | C24 | H35 | 122.1° | 120.0° |
| C20 | C21 | C24 | H6 | 122.2° | 120.0° |
| C21 | C20 | C25 | C11 | 21.0° | 60.0° |
| C21 | C20 | C25 | H5 | 121.8° | 120.0° |
| C21 | C20 | C25 | H34 | 121.8° | 120.0° |
| C21 | C20 | H5 | H34 | 114.1° | 120.0° |
| C20 | C21 | H35 | H6 | 112.8° | 120.0° |
| C20 | C21 | C24 | H38 | 112.9° | 60.0° |
| C20 | C21 | C24 | H37 | 128.1° | 180.0° |
| C21 | C20 | C25 | H39 | 99.3° | 60.0° |
| C21 | C20 | C25 | H40 | 141.1° | 180.0° |
| O22 | C12 | C11 | C25 | 156.2° | 60.0° |
| O22 | C12 | C11 | H30 | 38.9° | 60.0° |
| C9 | O23 | C26 | H43 | 180.0° | 60.0° |
| C9 | O23 | C26 | H42 | 60.0° | 60.0° |
| C9 | O23 | C26 | H41 | 60.0° | 180.0° |
| C10 | C24 | C21 | H38 | 120.5° | 120.0° |
| C10 | C24 | C21 | H37 | 120.5° | 120.0° |
| C24 | C10 | C11 | C25 | 56.2° | 59.9° |
| C24 | C10 | C11 | H30 | 61.0° | 60.0° |
| C10 | C24 | C21 | H35 | 114.6° | 60.0° |
| C10 | C24 | C21 | H6 | 129.7° | 180.0° |
| C10 | C24 | H38 | H37 | 118.5° | 120.0° |
| C24 | C21 | C20 | C25 | 0.4° | 60.0° |
| C21 | C24 | C10 | H29 | 152.9° | 180.0° |
| C24 | C21 | C20 | H5 | 121.4° | 60.0° |
| C24 | C21 | C20 | H34 | 122.2° | 180.0° |
| C24 | C21 | H35 | H6 | 112.7° | 120.0° |
| C21 | C24 | H38 | H37 | 118.5° | 120.1° |
| C11 | C25 | C20 | H39 | 120.2° | 120.0° |
| C11 | C25 | C20 | H40 | 120.2° | 120.0° |
| C25 | C11 | C10 | H29 | 174.9° | 180.0° |
| C11 | C25 | C20 | H5 | 100.9° | 60.0° |
| C11 | C25 | C20 | H34 | 142.7° | 180.0° |
| C11 | C25 | H39 | H40 | 119.4° | 120.0° |
| C20 | C25 | C11 | H30 | 69.6° | 60.0° |
| C25 | C20 | H5 | H34 | 114.1° | 120.0° |
| C25 | C20 | C21 | H35 | 121.7° | 60.0° |
| C25 | C20 | C21 | H6 | 122.6° | 180.0° |
| C20 | C25 | H39 | H40 | 119.4° | 120.0° |
| O23 | C26 | H43 | H42 | 120.0° | 120.0° |
| O23 | C26 | H43 | H41 | 120.0° | 120.0° |
| O23 | C26 | H42 | H41 | 120.0° | 120.0° |
| H1 | C7 | S6 | H7 | 118.6° | 136.0° |
| H28 | C7 | S6 | H7 | 0.4° | 12.5° |
| H29 | C10 | C11 | H30 | 57.6° | 60.1° |
| H29 | C10 | C24 | H38 | 32.4° | 60.0° |
| H29 | C10 | C24 | H37 | 86.5° | 60.0° |
| H30 | C11 | C25 | H39 | 170.2° | 180.0° |
| H30 | C11 | C25 | H40 | 50.6° | 60.0° |
| H2 | C15 | C19 | H4 | 1.1° | 25.9° |
| H2 | C15 | C19 | H33 | 118.4° | 148.6° |
| H31 | C15 | C19 | H4 | 120.9° | 92.8° |
| H31 | C15 | C19 | H33 | 1.5° | 29.8° |
| H32 | C16 | C19 | H4 | 119.7° | 87.1° |
| H32 | C16 | C19 | H33 | 0.2° | 35.6° |
| H32 | C16 | S13 | H8 | 3.8° | 46.1° |
| H3 | C16 | C19 | H4 | 1.0° | 37.1° |
| H3 | C16 | C19 | H33 | 118.5° | 159.8° |
| H3 | C16 | S13 | H8 | 122.5° | 170.4° |
| H5 | C20 | C21 | H35 | 116.5° | 179.9° |
| H5 | C20 | C21 | H6 | 0.8° | 60.0° |
| H5 | C20 | C25 | H39 | 138.9° | 180.0° |
| H5 | C20 | C25 | H40 | 19.3° | 60.0° |
| H34 | C20 | C21 | H35 | 0.1° | 60.0° |
| H34 | C20 | C21 | H6 | 115.6° | 60.0° |
| H34 | C20 | C25 | H39 | 22.5° | 60.0° |
| H34 | C20 | C25 | H40 | 97.1° | 60.0° |
| H35 | C21 | C24 | H38 | 124.9° | 180.0° |
| H35 | C21 | C24 | H37 | 5.9° | 60.0° |
| H6 | C21 | C24 | H38 | 9.2° | 60.0° |
| H6 | C21 | C24 | H37 | 109.7° | 60.0° |
| H43 | C26 | H42 | H41 | 120.0° | 120.0° |
