WTO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O29 | S18 | doub | 1.42Å | 1.47Å | |
| O19 | S18 | doub | 1.42Å | 1.48Å | |
| O25 | C22 | doub | 1.21Å | 1.19Å | |
| S18 | C17 | sing | 1.76Å | 1.84Å | |
| S18 | N20 | sing | 1.66Å | 1.71Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | O23 | sing | 1.34Å | 1.40Å | |
| C22 | C21 | sing | 1.51Å | 1.56Å | |
| C15 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| N20 | C21 | sing | 1.47Å | 1.64Å | |
| N20 | C28 | sing | 1.48Å | 1.31Å | |
| C26 | C21 | sing | 1.54Å | 1.30Å | |
| C26 | C27 | sing | 1.55Å | 1.56Å | |
| O23 | C24 | sing | 1.45Å | 1.40Å | |
| C28 | C27 | sing | 1.55Å | 1.55Å | |
| O30 | C10 | doub | 1.21Å | 1.19Å | |
| C12 | N11 | sing | 1.40Å | 1.45Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.53Å | 1.55Å | |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | N11 | sing | 1.35Å | 1.46Å | |
| C10 | C09 | sing | 1.51Å | 1.55Å | |
| C08 | H1 | sing | 1.09Å | 1.10Å | |
| C08 | H2 | sing | 1.09Å | 1.10Å | |
| C08 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| N11 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O29 | S18 | O19 | 97.2° | 123.2° |
| O29 | S18 | C17 | 111.4° | 106.4° |
| O29 | S18 | N20 | 110.4° | 106.4° |
| O19 | S18 | C17 | 117.1° | 106.4° |
| O19 | S18 | N20 | 112.8° | 106.4° |
| O25 | C22 | O23 | 118.7° | 120.1° |
| O25 | C22 | C21 | 122.8° | 120.0° |
| C17 | S18 | N20 | 107.7° | 107.2° |
| S18 | C17 | C16 | 119.0° | 119.9° |
| S18 | C17 | C14 | 123.1° | 119.9° |
| S18 | N20 | C21 | 127.8° | 125.7° |
| S18 | N20 | C28 | 127.3° | 125.8° |
| C15 | C16 | C17 | 121.7° | 120.1° |
| C16 | C15 | C12 | 120.7° | 119.9° |
| C16 | C15 | H8 | 119.6° | 120.0° |
| C15 | C16 | H9 | 119.1° | 120.0° |
| C16 | C17 | C14 | 117.9° | 120.1° |
| C17 | C16 | H9 | 119.2° | 120.0° |
| O23 | C22 | C21 | 118.6° | 120.0° |
| C22 | O23 | C24 | 114.5° | 117.0° |
| C22 | C21 | N20 | 116.0° | 109.9° |
| C22 | C21 | C26 | 112.0° | 109.9° |
| C22 | C21 | H10 | 107.5° | 109.9° |
| C15 | C12 | N11 | 117.4° | 120.1° |
| C15 | C12 | C13 | 118.9° | 119.9° |
| C12 | C15 | H8 | 119.7° | 120.0° |
| C17 | C14 | C13 | 120.4° | 120.1° |
| C17 | C14 | H7 | 119.8° | 120.0° |
| C21 | N20 | C28 | 104.9° | 108.5° |
| N20 | C21 | C26 | 103.5° | 107.4° |
| N20 | C21 | H10 | 106.6° | 109.9° |
| N20 | C28 | C27 | 105.6° | 104.9° |
| N20 | C28 | H18 | 110.5° | 110.3° |
| N20 | C28 | H19 | 110.5° | 110.5° |
| C21 | C26 | C27 | 103.2° | 102.9° |
| C26 | C21 | H10 | 111.2° | 109.9° |
| C21 | C26 | H14 | 111.0° | 110.7° |
| C21 | C26 | H15 | 111.0° | 110.7° |
| C26 | C27 | C28 | 105.0° | 101.6° |
| C27 | C26 | H14 | 111.0° | 110.7° |
| C27 | C26 | H15 | 111.0° | 110.7° |
| C26 | C27 | H16 | 110.6° | 111.0° |
| C26 | C27 | H17 | 110.6° | 111.0° |
| O23 | C24 | H11 | 109.5° | 109.5° |
| O23 | C24 | H12 | 109.5° | 109.4° |
| O23 | C24 | H13 | 109.5° | 109.5° |
| C28 | C27 | H16 | 110.6° | 111.0° |
| C28 | C27 | H17 | 110.6° | 111.0° |
| C27 | C28 | H18 | 110.4° | 110.4° |
| C27 | C28 | H19 | 110.4° | 110.3° |
| O30 | C10 | N11 | 118.8° | 120.0° |
| O30 | C10 | C09 | 120.4° | 120.0° |
| N11 | C12 | C13 | 123.7° | 120.0° |
| C12 | N11 | C10 | 118.5° | 120.0° |
| C12 | N11 | H20 | 120.8° | 120.0° |
| C12 | C13 | C14 | 120.3° | 119.9° |
| C12 | C13 | H6 | 119.9° | 120.1° |
| C08 | C09 | C10 | 116.0° | 109.4° |
| C09 | C08 | H1 | 109.5° | 109.5° |
| C09 | C08 | H2 | 109.5° | 109.5° |
| C09 | C08 | H3 | 109.5° | 109.5° |
| C08 | C09 | H4 | 107.8° | 109.5° |
| C08 | C09 | H5 | 107.8° | 109.5° |
| C14 | C13 | H6 | 119.8° | 120.0° |
| C13 | C14 | H7 | 119.8° | 119.9° |
| N11 | C10 | C09 | 120.8° | 120.0° |
| C10 | N11 | H20 | 120.8° | 120.0° |
| C10 | C09 | H4 | 107.8° | 109.5° |
| C10 | C09 | H5 | 107.9° | 109.5° |
| H1 | C08 | H2 | 109.5° | 109.4° |
| H1 | C08 | H3 | 109.4° | 109.5° |
| H2 | C08 | H3 | 109.5° | 109.5° |
| H4 | C09 | H5 | 109.5° | 109.5° |
| H11 | C24 | H12 | 109.5° | 109.5° |
| H11 | C24 | H13 | 109.5° | 109.5° |
| H12 | C24 | H13 | 109.5° | 109.4° |
| H14 | C26 | H15 | 109.5° | 110.8° |
| H16 | C27 | H17 | 109.5° | 110.9° |
| H18 | C28 | H19 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O29 | S18 | O19 | C17 | 118.5° | 122.9° |
| O29 | S18 | O19 | N20 | 115.7° | 122.9° |
| O29 | S18 | C17 | N20 | 121.2° | 113.5° |
| O29 | S18 | C17 | C16 | 19.3° | 18.5° |
| O29 | S18 | C17 | C14 | 158.3° | 161.2° |
| O29 | S18 | N20 | C21 | 66.0° | 21.3° |
| O29 | S18 | N20 | C28 | 111.2° | 158.8° |
| O19 | S18 | C17 | N20 | 128.3° | 113.6° |
| O19 | S18 | C17 | C16 | 91.2° | 151.5° |
| O19 | S18 | C17 | C14 | 91.2° | 28.3° |
| O19 | S18 | N20 | C21 | 173.5° | 154.2° |
| O19 | S18 | N20 | C28 | 3.7° | 25.9° |
| O25 | C22 | O23 | C21 | 179.4° | 179.9° |
| O25 | C22 | C21 | N20 | 7.5° | 23.7° |
| O25 | C22 | C21 | C26 | 111.0° | 94.3° |
| O25 | C22 | O23 | C24 | 117.1° | 0.0° |
| O25 | C22 | C21 | H10 | 126.6° | 144.7° |
| S18 | C17 | C16 | C15 | 179.8° | 180.0° |
| S18 | C17 | C16 | C14 | 177.7° | 179.7° |
| C17 | S18 | N20 | C21 | 55.8° | 92.2° |
| C17 | S18 | N20 | C28 | 127.0° | 87.6° |
| S18 | C17 | C14 | C13 | 179.7° | 180.0° |
| S18 | C17 | C14 | H7 | 0.3° | 0.0° |
| S18 | C17 | C16 | H9 | 0.2° | 0.0° |
| N20 | S18 | C17 | C16 | 140.5° | 95.0° |
| S18 | N20 | C21 | C22 | 10.9° | 61.6° |
| N20 | S18 | C17 | C14 | 37.1° | 85.3° |
| S18 | N20 | C21 | C28 | 177.7° | 179.8° |
| S18 | N20 | C21 | C26 | 134.0° | 179.0° |
| S18 | N20 | C28 | C27 | 153.0° | 155.9° |
| S18 | N20 | C21 | H10 | 108.7° | 59.4° |
| S18 | N20 | C28 | H18 | 87.7° | 85.3° |
| S18 | N20 | C28 | H19 | 33.6° | 37.0° |
| C15 | C16 | C17 | H9 | 180.0° | 179.9° |
| C16 | C15 | C12 | H8 | 180.0° | 179.9° |
| C15 | C16 | C17 | C14 | 2.5° | 0.2° |
| C16 | C15 | C12 | N11 | 179.1° | 179.9° |
| C16 | C15 | C12 | C13 | 0.5° | 0.3° |
| C17 | C16 | C15 | C12 | 1.8° | 0.1° |
| C16 | C17 | C14 | C13 | 2.1° | 0.2° |
| C16 | C17 | C14 | H7 | 177.9° | 179.7° |
| C17 | C16 | C15 | H8 | 178.2° | 180.0° |
| O23 | C22 | C21 | N20 | 171.8° | 156.3° |
| O23 | C22 | C21 | C26 | 69.7° | 85.8° |
| O23 | C22 | C21 | H10 | 52.7° | 35.3° |
| C22 | O23 | C24 | H11 | 180.0° | 180.0° |
| C22 | O23 | C24 | H12 | 60.0° | 60.0° |
| C22 | O23 | C24 | H13 | 60.0° | 60.0° |
| C22 | C21 | N20 | C26 | 123.1° | 119.4° |
| C22 | C21 | N20 | H10 | 119.5° | 121.0° |
| C22 | C21 | N20 | C28 | 166.8° | 118.6° |
| C22 | C21 | C26 | H10 | 120.3° | 121.0° |
| C22 | C21 | C26 | C27 | 163.9° | 141.8° |
| C21 | C22 | O23 | C24 | 62.2° | 180.0° |
| C22 | C21 | C26 | H14 | 44.9° | 23.4° |
| C22 | C21 | C26 | H15 | 77.1° | 99.9° |
| C15 | C12 | N11 | C13 | 179.6° | 179.7° |
| C15 | C12 | C13 | C14 | 0.1° | 0.3° |
| C15 | C12 | N11 | C10 | 61.7° | 145.2° |
| C15 | C12 | C13 | H6 | 179.9° | 179.8° |
| C12 | C15 | C16 | H9 | 178.2° | 180.0° |
| C15 | C12 | N11 | H20 | 118.3° | 34.8° |
| C17 | C14 | C13 | C12 | 0.9° | 0.0° |
| C17 | C14 | C13 | H7 | 180.0° | 180.0° |
| C17 | C14 | C13 | H6 | 179.1° | 179.9° |
| C14 | C17 | C16 | H9 | 177.5° | 179.7° |
| N20 | C21 | C26 | H10 | 114.1° | 119.5° |
| N20 | C21 | C26 | C27 | 38.2° | 22.3° |
| C21 | N20 | C28 | C27 | 24.8° | 24.0° |
| N20 | C21 | C26 | H14 | 80.8° | 96.1° |
| N20 | C21 | C26 | H15 | 157.2° | 140.7° |
| C21 | N20 | C28 | H18 | 94.6° | 94.9° |
| C21 | N20 | C28 | H19 | 144.1° | 142.9° |
| C28 | N20 | C21 | C26 | 43.7° | 0.9° |
| N20 | C28 | C27 | C26 | 3.6° | 37.0° |
| N20 | C28 | C27 | H18 | 119.4° | 118.8° |
| N20 | C28 | C27 | H19 | 119.4° | 119.0° |
| C28 | N20 | C21 | H10 | 73.6° | 120.5° |
| N20 | C28 | C27 | H16 | 115.7° | 155.0° |
| N20 | C28 | C27 | H17 | 122.9° | 81.1° |
| N20 | C28 | H18 | H19 | 121.8° | 122.4° |
| C21 | C26 | C27 | H14 | 119.0° | 118.4° |
| C21 | C26 | C27 | H15 | 119.0° | 118.3° |
| C21 | C26 | C27 | C28 | 25.1° | 35.5° |
| C21 | C26 | H14 | H15 | 122.9° | 123.2° |
| C21 | C26 | C27 | H16 | 144.4° | 153.6° |
| C21 | C26 | C27 | H17 | 94.2° | 82.6° |
| C26 | C27 | C28 | H16 | 119.3° | 118.1° |
| C26 | C27 | C28 | H17 | 119.3° | 118.1° |
| C27 | C26 | C21 | H10 | 75.9° | 97.2° |
| C27 | C26 | H14 | H15 | 122.9° | 123.3° |
| C26 | C27 | H16 | H17 | 122.1° | 123.9° |
| C26 | C27 | C28 | H18 | 115.8° | 81.9° |
| C26 | C27 | C28 | H19 | 123.0° | 156.0° |
| O23 | C24 | H11 | H12 | 120.0° | 120.0° |
| O23 | C24 | H11 | H13 | 120.0° | 120.1° |
| O23 | C24 | H12 | H13 | 120.0° | 120.0° |
| C28 | C27 | C26 | H14 | 93.9° | 82.8° |
| C28 | C27 | C26 | H15 | 144.1° | 153.9° |
| C28 | C27 | H16 | H17 | 122.1° | 123.9° |
| C27 | C28 | H18 | H19 | 121.8° | 122.1° |
| O30 | C10 | N11 | C12 | 0.5° | 5.3° |
| O30 | C10 | C09 | C08 | 23.7° | 0.0° |
| O30 | C10 | N11 | C09 | 179.8° | 180.0° |
| O30 | C10 | C09 | H4 | 97.3° | 120.0° |
| O30 | C10 | C09 | H5 | 144.6° | 120.0° |
| O30 | C10 | N11 | H20 | 179.5° | 174.8° |
| N11 | C12 | C13 | C14 | 179.5° | 180.0° |
| C12 | N11 | C10 | H20 | 180.0° | 179.9° |
| C12 | N11 | C10 | C09 | 179.6° | 174.7° |
| N11 | C12 | C13 | H6 | 0.5° | 0.1° |
| N11 | C12 | C15 | H8 | 0.9° | 0.0° |
| C12 | C13 | C14 | H6 | 180.0° | 179.9° |
| C13 | C12 | N11 | C10 | 117.9° | 35.1° |
| C12 | C13 | C14 | H7 | 179.1° | 180.0° |
| C13 | C12 | C15 | H8 | 179.5° | 179.8° |
| C13 | C12 | N11 | H20 | 62.2° | 144.9° |
| C08 | C09 | C10 | N11 | 156.5° | 180.0° |
| C08 | C09 | C10 | H4 | 120.9° | 120.0° |
| C08 | C09 | C10 | H5 | 121.0° | 120.0° |
| C09 | C08 | H1 | H2 | 120.0° | 120.0° |
| C09 | C08 | H1 | H3 | 120.0° | 120.0° |
| C09 | C08 | H2 | H3 | 120.0° | 120.0° |
| C08 | C09 | H4 | H5 | 117.0° | 120.0° |
| N11 | C10 | C09 | H4 | 82.6° | 60.0° |
| N11 | C10 | C09 | H5 | 35.5° | 60.1° |
| C10 | C09 | C08 | H1 | 180.0° | 180.0° |
| C10 | C09 | C08 | H2 | 60.0° | 60.0° |
| C10 | C09 | C08 | H3 | 60.0° | 60.0° |
| C10 | C09 | H4 | H5 | 117.1° | 120.0° |
| C09 | C10 | N11 | H20 | 0.3° | 5.2° |
| H1 | C08 | H2 | H3 | 120.0° | 120.0° |
| H1 | C08 | C09 | H4 | 59.1° | 60.0° |
| H1 | C08 | C09 | H5 | 59.0° | 60.1° |
| H2 | C08 | C09 | H4 | 60.9° | 60.0° |
| H2 | C08 | C09 | H5 | 179.0° | 180.0° |
| H3 | C08 | C09 | H4 | 179.1° | 180.0° |
| H3 | C08 | C09 | H5 | 61.0° | 60.0° |
| H6 | C13 | C14 | H7 | 0.9° | 0.1° |
| H8 | C15 | C16 | H9 | 1.8° | 0.1° |
| H10 | C21 | C26 | H14 | 165.1° | 144.4° |
| H10 | C21 | C26 | H15 | 43.1° | 21.1° |
| H11 | C24 | H12 | H13 | 120.0° | 120.0° |
| H14 | C26 | C27 | H16 | 25.4° | 35.2° |
| H14 | C26 | C27 | H17 | 146.8° | 159.0° |
| H15 | C26 | C27 | H16 | 96.6° | 88.1° |
| H15 | C26 | C27 | H17 | 24.8° | 35.8° |
| H16 | C27 | C28 | H18 | 124.9° | 36.2° |
| H16 | C27 | C28 | H19 | 3.7° | 85.9° |
| H17 | C27 | C28 | H18 | 3.5° | 160.0° |
| H17 | C27 | C28 | H19 | 117.7° | 37.9° |
