WTK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | S17 | doub | 1.42Å | 1.45Å | |
| O24 | S17 | doub | 1.42Å | 1.50Å | |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| S17 | C16 | sing | 1.76Å | 1.81Å | |
| S17 | N19 | sing | 1.66Å | 1.75Å | |
| C16 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | N08 | sing | 1.40Å | 1.49Å | |
| C09 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| N08 | C07 | sing | 1.35Å | 1.46Å | |
| C07 | C06 | sing | 1.51Å | 1.50Å | |
| C07 | O25 | doub | 1.21Å | 1.20Å | |
| C06 | C05 | sing | 1.53Å | 1.54Å | |
| C15 | O14 | sing | 1.43Å | 1.37Å | |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.40Å | |
| N19 | C20 | sing | 1.47Å | 1.57Å | |
| N19 | C23 | sing | 1.47Å | 1.56Å | |
| C20 | C21 | sing | 1.55Å | 1.34Å | |
| C23 | C22 | sing | 1.54Å | 1.35Å | |
| C21 | C22 | sing | 1.55Å | 1.62Å | |
| C05 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| N08 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | S17 | O24 | 105.6° | 123.2° |
| O18 | S17 | C16 | 108.8° | 106.4° |
| O18 | S17 | N19 | 111.9° | 106.4° |
| O24 | S17 | C16 | 111.1° | 106.4° |
| O24 | S17 | N19 | 110.7° | 106.4° |
| C10 | C11 | C16 | 119.2° | 120.1° |
| C11 | C10 | C09 | 119.4° | 120.0° |
| C11 | C10 | H6 | 120.3° | 120.0° |
| C10 | C11 | H7 | 120.4° | 119.9° |
| C11 | C16 | S17 | 119.7° | 119.9° |
| C11 | C16 | C13 | 121.7° | 120.1° |
| C16 | C11 | H7 | 120.4° | 120.0° |
| C10 | C09 | N08 | 118.2° | 120.0° |
| C10 | C09 | C12 | 120.7° | 119.9° |
| C09 | C10 | H6 | 120.3° | 120.0° |
| C16 | S17 | N19 | 108.7° | 107.2° |
| S17 | C16 | C13 | 118.6° | 120.0° |
| S17 | N19 | C20 | 126.0° | 125.7° |
| S17 | N19 | C23 | 126.9° | 125.6° |
| C16 | C13 | C12 | 119.0° | 119.9° |
| C16 | C13 | O14 | 119.2° | 120.1° |
| N08 | C09 | C12 | 121.0° | 120.1° |
| C09 | N08 | C07 | 124.8° | 120.0° |
| C09 | N08 | H20 | 117.6° | 120.0° |
| C09 | C12 | C13 | 120.0° | 119.9° |
| C09 | C12 | H8 | 120.0° | 120.1° |
| N08 | C07 | C06 | 117.1° | 120.0° |
| N08 | C07 | O25 | 122.1° | 120.0° |
| C07 | N08 | H20 | 117.6° | 120.0° |
| C06 | C07 | O25 | 120.7° | 120.0° |
| C07 | C06 | C05 | 109.1° | 109.5° |
| C07 | C06 | H4 | 109.6° | 109.4° |
| C07 | C06 | H5 | 109.5° | 109.5° |
| C06 | C05 | H1 | 109.5° | 109.5° |
| C06 | C05 | H2 | 109.4° | 109.4° |
| C06 | C05 | H3 | 109.5° | 109.5° |
| C05 | C06 | H4 | 109.6° | 109.5° |
| C05 | C06 | H5 | 109.6° | 109.5° |
| C15 | O14 | C13 | 116.3° | 117.0° |
| O14 | C15 | H9 | 109.5° | 109.4° |
| O14 | C15 | H10 | 109.5° | 109.5° |
| O14 | C15 | H11 | 109.5° | 109.5° |
| C12 | C13 | O14 | 121.8° | 120.0° |
| C13 | C12 | H8 | 120.0° | 120.0° |
| C20 | N19 | C23 | 106.6° | 108.7° |
| N19 | C20 | C21 | 105.2° | 104.9° |
| N19 | C20 | H12 | 110.5° | 110.4° |
| N19 | C20 | H13 | 110.5° | 110.4° |
| N19 | C23 | C22 | 103.9° | 107.3° |
| N19 | C23 | H18 | 110.8° | 109.9° |
| N19 | C23 | H19 | 110.8° | 110.0° |
| C20 | C21 | C22 | 106.2° | 101.6° |
| C21 | C20 | H12 | 110.5° | 110.4° |
| C21 | C20 | H13 | 110.5° | 110.4° |
| C20 | C21 | H14 | 110.3° | 111.0° |
| C20 | C21 | H15 | 110.3° | 111.0° |
| C23 | C22 | C21 | 105.8° | 102.9° |
| C23 | C22 | H16 | 110.4° | 110.8° |
| C23 | C22 | H17 | 110.4° | 110.9° |
| C22 | C23 | H18 | 110.8° | 109.9° |
| C22 | C23 | H19 | 110.8° | 109.8° |
| C22 | C21 | H14 | 110.3° | 111.0° |
| C22 | C21 | H15 | 110.3° | 111.0° |
| C21 | C22 | H16 | 110.4° | 110.7° |
| C21 | C22 | H17 | 110.4° | 110.7° |
| H1 | C05 | H2 | 109.5° | 109.4° |
| H1 | C05 | H3 | 109.5° | 109.5° |
| H2 | C05 | H3 | 109.5° | 109.5° |
| H4 | C06 | H5 | 109.5° | 109.4° |
| H9 | C15 | H10 | 109.4° | 109.5° |
| H9 | C15 | H11 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 110.3° |
| H14 | C21 | H15 | 109.5° | 110.9° |
| H16 | C22 | H17 | 109.5° | 110.7° |
| H18 | C23 | H19 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | S17 | O24 | C16 | 117.8° | 123.0° |
| O18 | S17 | O24 | N19 | 121.3° | 122.9° |
| O18 | S17 | C16 | C11 | 7.7° | 131.5° |
| O18 | S17 | C16 | N19 | 122.1° | 113.5° |
| O18 | S17 | C16 | C13 | 172.9° | 48.8° |
| O18 | S17 | N19 | C20 | 146.6° | 23.5° |
| O18 | S17 | N19 | C23 | 42.7° | 156.4° |
| O24 | S17 | C16 | C11 | 123.6° | 1.5° |
| O24 | S17 | C16 | N19 | 122.0° | 113.5° |
| O24 | S17 | C16 | C13 | 57.0° | 178.3° |
| O24 | S17 | N19 | C20 | 29.0° | 156.4° |
| O24 | S17 | N19 | C23 | 160.2° | 23.5° |
| C10 | C11 | C16 | H7 | 180.0° | 179.9° |
| C11 | C10 | C09 | H6 | 180.0° | 180.0° |
| C10 | C11 | C16 | S17 | 179.6° | 180.0° |
| C10 | C11 | C16 | C13 | 0.2° | 0.3° |
| C11 | C10 | C09 | N08 | 179.3° | 180.0° |
| C11 | C10 | C09 | C12 | 1.0° | 0.2° |
| C16 | C11 | C10 | C09 | 0.5° | 0.0° |
| C11 | C16 | S17 | C13 | 179.5° | 179.8° |
| C11 | C16 | S17 | N19 | 114.4° | 115.1° |
| C11 | C16 | C13 | C12 | 0.3° | 0.3° |
| C11 | C16 | C13 | O14 | 179.3° | 179.7° |
| C16 | C11 | C10 | H6 | 179.5° | 180.0° |
| C10 | C09 | N08 | C12 | 178.3° | 179.8° |
| C10 | C09 | N08 | C07 | 163.5° | 35.3° |
| C10 | C09 | C12 | C13 | 0.9° | 0.2° |
| C09 | C10 | C11 | H7 | 179.5° | 179.9° |
| C10 | C09 | C12 | H8 | 179.1° | 179.7° |
| C10 | C09 | N08 | H20 | 16.5° | 144.7° |
| S17 | C16 | C13 | C12 | 179.7° | 180.0° |
| S17 | C16 | C13 | O14 | 0.2° | 0.1° |
| C16 | S17 | N19 | C20 | 93.2° | 90.0° |
| C16 | S17 | N19 | C23 | 77.5° | 90.1° |
| S17 | C16 | C11 | H7 | 0.4° | 0.1° |
| N19 | S17 | C16 | C13 | 65.0° | 64.7° |
| S17 | N19 | C20 | C23 | 172.3° | 179.9° |
| S17 | N19 | C20 | C21 | 178.6° | 155.9° |
| S17 | N19 | C23 | C22 | 154.8° | 179.0° |
| S17 | N19 | C20 | H12 | 59.2° | 85.2° |
| S17 | N19 | C20 | H13 | 62.1° | 37.0° |
| S17 | N19 | C23 | H18 | 86.1° | 59.5° |
| S17 | N19 | C23 | H19 | 35.7° | 61.6° |
| C16 | C13 | C12 | C09 | 0.3° | 0.0° |
| C16 | C13 | O14 | C15 | 109.7° | 180.0° |
| C16 | C13 | C12 | O14 | 179.5° | 179.9° |
| C13 | C16 | C11 | H7 | 179.8° | 179.7° |
| C16 | C13 | C12 | H8 | 179.8° | 180.0° |
| C09 | N08 | C07 | H20 | 180.0° | 180.0° |
| C09 | N08 | C07 | C06 | 178.6° | 175.4° |
| C09 | N08 | C07 | O25 | 0.0° | 4.7° |
| N08 | C09 | C12 | C13 | 179.2° | 180.0° |
| N08 | C09 | C10 | H6 | 0.7° | 0.0° |
| N08 | C09 | C12 | H8 | 0.9° | 0.1° |
| C12 | C09 | N08 | C07 | 18.3° | 144.9° |
| C09 | C12 | C13 | H8 | 180.0° | 179.9° |
| C09 | C12 | C13 | O14 | 179.8° | 179.9° |
| C12 | C09 | C10 | H6 | 178.9° | 179.8° |
| C12 | C09 | N08 | H20 | 161.7° | 35.1° |
| N08 | C07 | C06 | O25 | 178.6° | 180.0° |
| N08 | C07 | C06 | C05 | 74.6° | 180.0° |
| N08 | C07 | C06 | H4 | 45.4° | 60.0° |
| N08 | C07 | C06 | H5 | 165.5° | 60.0° |
| C07 | C06 | C05 | H4 | 120.0° | 120.0° |
| C07 | C06 | C05 | H5 | 119.9° | 120.1° |
| C07 | C06 | C05 | H1 | 180.0° | 59.9° |
| C07 | C06 | C05 | H2 | 60.0° | 59.9° |
| C07 | C06 | C05 | H3 | 60.0° | 180.0° |
| C07 | C06 | H4 | H5 | 120.2° | 120.0° |
| C06 | C07 | N08 | H20 | 1.4° | 4.6° |
| O25 | C07 | C06 | C05 | 104.0° | 0.0° |
| O25 | C07 | C06 | H4 | 136.0° | 120.0° |
| O25 | C07 | C06 | H5 | 15.9° | 120.0° |
| O25 | C07 | N08 | H20 | 180.0° | 175.4° |
| C06 | C05 | H1 | H2 | 120.0° | 119.9° |
| C06 | C05 | H1 | H3 | 120.0° | 120.1° |
| C06 | C05 | H2 | H3 | 120.0° | 120.0° |
| C05 | C06 | H4 | H5 | 120.2° | 120.0° |
| C15 | O14 | C13 | C12 | 70.8° | 0.1° |
| O14 | C15 | H9 | H10 | 120.0° | 120.0° |
| O14 | C15 | H9 | H11 | 120.0° | 120.0° |
| O14 | C15 | H10 | H11 | 120.0° | 120.0° |
| O14 | C13 | C12 | H8 | 0.2° | 0.0° |
| C13 | O14 | C15 | H9 | 180.0° | 60.1° |
| C13 | O14 | C15 | H10 | 60.0° | 59.9° |
| C13 | O14 | C15 | H11 | 60.0° | 180.0° |
| N19 | C20 | C21 | H12 | 119.3° | 118.9° |
| N19 | C20 | C21 | H13 | 119.3° | 118.9° |
| C20 | N19 | C23 | C22 | 17.4° | 1.1° |
| N19 | C20 | C21 | C22 | 23.7° | 37.1° |
| N19 | C20 | H12 | H13 | 122.0° | 122.3° |
| N19 | C20 | C21 | H14 | 143.2° | 81.0° |
| N19 | C20 | C21 | H15 | 95.8° | 155.1° |
| C20 | N19 | C23 | H18 | 101.7° | 120.5° |
| C20 | N19 | C23 | H19 | 136.5° | 118.4° |
| C23 | N19 | C20 | C21 | 6.3° | 24.2° |
| N19 | C23 | C22 | H18 | 119.1° | 119.5° |
| N19 | C23 | C22 | H19 | 119.1° | 119.6° |
| N19 | C23 | C22 | C21 | 30.6° | 22.2° |
| C23 | N19 | C20 | H12 | 113.1° | 94.7° |
| C23 | N19 | C20 | H13 | 125.6° | 143.0° |
| N19 | C23 | C22 | H16 | 150.0° | 140.5° |
| N19 | C23 | C22 | H17 | 88.8° | 96.2° |
| N19 | C23 | H18 | H19 | 122.6° | 121.2° |
| C20 | C21 | C22 | C23 | 37.2° | 35.5° |
| C20 | C21 | C22 | H14 | 119.5° | 118.1° |
| C20 | C21 | C22 | H15 | 119.5° | 118.1° |
| C21 | C20 | H12 | H13 | 121.9° | 122.2° |
| C20 | C21 | H14 | H15 | 121.5° | 123.9° |
| C20 | C21 | C22 | H16 | 156.6° | 153.9° |
| C20 | C21 | C22 | H17 | 82.2° | 83.0° |
| C23 | C22 | C21 | H16 | 119.4° | 118.4° |
| C23 | C22 | C21 | H17 | 119.4° | 118.5° |
| C23 | C22 | C21 | H14 | 156.7° | 82.6° |
| C23 | C22 | C21 | H15 | 82.2° | 153.6° |
| C23 | C22 | H16 | H17 | 121.7° | 123.4° |
| C22 | C23 | H18 | H19 | 122.6° | 120.9° |
| C22 | C21 | C20 | H12 | 95.7° | 81.8° |
| C22 | C21 | C20 | H13 | 143.0° | 156.0° |
| C22 | C21 | H14 | H15 | 121.5° | 123.9° |
| C21 | C22 | H16 | H17 | 121.7° | 123.1° |
| C21 | C22 | C23 | H18 | 88.5° | 97.3° |
| C21 | C22 | C23 | H19 | 149.7° | 141.8° |
| H1 | C05 | H2 | H3 | 120.0° | 120.0° |
| H1 | C05 | C06 | H4 | 60.0° | 60.0° |
| H1 | C05 | C06 | H5 | 60.1° | 180.0° |
| H2 | C05 | C06 | H4 | 180.0° | 179.9° |
| H2 | C05 | C06 | H5 | 59.9° | 60.1° |
| H3 | C05 | C06 | H4 | 60.0° | 60.1° |
| H3 | C05 | C06 | H5 | 179.9° | 59.9° |
| H6 | C10 | C11 | H7 | 0.5° | 0.0° |
| H9 | C15 | H10 | H11 | 120.0° | 120.0° |
| H12 | C20 | C21 | H14 | 23.8° | 160.1° |
| H12 | C20 | C21 | H15 | 144.8° | 36.2° |
| H13 | C20 | C21 | H14 | 97.5° | 37.9° |
| H13 | C20 | C21 | H15 | 23.5° | 86.0° |
| H14 | C21 | C22 | H16 | 83.9° | 35.8° |
| H14 | C21 | C22 | H17 | 37.3° | 158.9° |
| H15 | C21 | C22 | H16 | 37.2° | 88.1° |
| H15 | C21 | C22 | H17 | 158.3° | 35.1° |
| H16 | C22 | C23 | H18 | 30.9° | 21.0° |
| H16 | C22 | C23 | H19 | 90.9° | 99.9° |
| H17 | C22 | C23 | H18 | 152.1° | 144.3° |
| H17 | C22 | C23 | H19 | 30.3° | 23.4° |
