W2D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | sing | 1.39Å | 1.35Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | O23 | sing | 1.37Å | 1.37Å | |
| C22 | C26 | doub | 1.39Å | 1.34Å | Aromatic |
| O23 | C24 | sing | 1.44Å | 1.47Å | |
| C24 | O25 | sing | 1.44Å | 1.43Å | |
| O25 | C26 | sing | 1.36Å | 1.38Å | |
| C26 | C27 | sing | 1.38Å | 1.36Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.42Å | |
| C19 | C9 | sing | 1.51Å | 1.42Å | |
| C9 | N8 | doub | 1.30Å | 1.34Å | Aromatic |
| C9 | N10 | sing | 1.36Å | 1.35Å | Aromatic |
| N8 | C7 | sing | 1.35Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C16 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | S2 | sing | 1.76Å | 1.76Å | |
| C5 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| S2 | O3 | doub | 1.42Å | 1.51Å | |
| S2 | O1 | doub | 1.42Å | 1.52Å | |
| S2 | N4 | sing | 1.66Å | 1.75Å | |
| C18 | C17 | doub | 1.37Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.47Å | 1.35Å | Aromatic |
| C15 | N14 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | N10 | sing | 1.37Å | 1.35Å | Aromatic |
| N14 | C12 | sing | 1.33Å | 1.33Å | Aromatic |
| N10 | N11 | sing | 1.40Å | 1.29Å | Aromatic |
| N11 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | N13 | sing | 1.39Å | 1.34Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N4 | H41N | sing | 0.97Å | 1.00Å | |
| N4 | H42N | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N13 | H132 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 121.1° | 120.0° |
| C21 | C22 | O23 | 127.6° | 131.5° |
| C21 | C22 | C26 | 121.3° | 119.9° |
| C22 | C21 | H21 | 119.5° | 120.0° |
| C21 | C20 | C28 | 118.5° | 120.1° |
| C21 | C20 | C19 | 119.3° | 120.0° |
| C20 | C21 | H21 | 119.4° | 120.0° |
| O23 | C22 | C26 | 111.1° | 108.6° |
| C22 | O23 | C24 | 105.7° | 105.5° |
| C22 | C26 | O25 | 110.2° | 108.6° |
| C22 | C26 | C27 | 120.5° | 119.8° |
| O23 | C24 | O25 | 105.8° | 103.8° |
| O23 | C24 | H241 | 110.4° | 110.6° |
| O23 | C24 | H242 | 110.4° | 110.6° |
| C24 | O25 | C26 | 106.9° | 105.5° |
| O25 | C24 | H241 | 110.4° | 110.6° |
| O25 | C24 | H242 | 110.4° | 110.5° |
| O25 | C26 | C27 | 129.2° | 131.6° |
| C26 | C27 | C28 | 121.1° | 120.0° |
| C26 | C27 | H27 | 119.4° | 120.0° |
| C27 | C28 | C20 | 117.6° | 120.2° |
| C28 | C27 | H27 | 119.5° | 120.0° |
| C27 | C28 | H28 | 121.2° | 119.9° |
| C28 | C20 | C19 | 122.2° | 119.9° |
| C20 | C28 | H28 | 121.2° | 119.9° |
| C20 | C19 | C9 | 112.6° | 109.5° |
| C20 | C19 | H191 | 108.7° | 109.5° |
| C20 | C19 | H192 | 108.6° | 109.5° |
| C19 | C9 | N8 | 119.1° | 118.4° |
| C19 | C9 | N10 | 123.2° | 118.5° |
| C9 | C19 | H191 | 108.7° | 109.4° |
| C9 | C19 | H192 | 108.7° | 109.5° |
| N8 | C9 | N10 | 117.7° | 123.1° |
| C9 | N8 | C7 | 121.0° | 122.0° |
| C9 | N10 | C15 | 123.6° | 120.3° |
| C9 | N10 | N11 | 127.6° | 133.7° |
| N8 | C7 | C6 | 120.5° | 121.7° |
| N8 | C7 | C16 | 119.9° | 119.2° |
| C6 | C7 | C16 | 119.6° | 119.1° |
| C7 | C6 | C5 | 121.1° | 119.7° |
| C7 | C6 | H6 | 119.5° | 120.1° |
| C7 | C16 | C17 | 119.0° | 119.9° |
| C7 | C16 | C15 | 118.7° | 117.8° |
| C6 | C5 | S2 | 121.9° | 119.5° |
| C6 | C5 | C18 | 119.7° | 121.0° |
| C5 | C6 | H6 | 119.5° | 120.2° |
| S2 | C5 | C18 | 118.4° | 119.5° |
| C5 | S2 | O3 | 110.4° | 106.4° |
| C5 | S2 | O1 | 108.7° | 106.4° |
| C5 | S2 | N4 | 108.9° | 107.2° |
| C5 | C18 | C17 | 119.8° | 120.7° |
| C5 | C18 | H18 | 120.1° | 119.6° |
| O3 | S2 | O1 | 108.8° | 123.2° |
| O3 | S2 | N4 | 113.3° | 106.4° |
| O1 | S2 | N4 | 106.6° | 106.3° |
| S2 | N4 | H41N | 109.5° | 120.0° |
| S2 | N4 | H42N | 109.4° | 120.0° |
| C18 | C17 | C16 | 120.7° | 119.6° |
| C17 | C18 | H18 | 120.1° | 119.7° |
| C18 | C17 | H17 | 119.7° | 120.2° |
| C17 | C16 | C15 | 122.2° | 122.3° |
| C16 | C17 | H17 | 119.6° | 120.2° |
| C16 | C15 | N14 | 132.7° | 134.5° |
| C16 | C15 | N10 | 119.1° | 117.6° |
| N14 | C15 | N10 | 108.3° | 107.9° |
| C15 | N14 | C12 | 105.6° | 109.6° |
| C15 | N10 | N11 | 108.7° | 106.0° |
| N14 | C12 | N11 | 109.7° | 109.4° |
| N14 | C12 | N13 | 125.5° | 125.3° |
| N10 | N11 | C12 | 107.7° | 107.1° |
| N11 | C12 | N13 | 124.8° | 125.3° |
| C12 | N13 | H131 | 109.5° | 119.9° |
| C12 | N13 | H132 | 109.5° | 120.0° |
| H241 | C24 | H242 | 109.5° | 110.6° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H41N | N4 | H42N | 109.5° | 120.0° |
| H131 | N13 | H132 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H21 | 180.0° | 179.7° |
| C21 | C22 | O23 | C26 | 179.8° | 180.0° |
| C21 | C22 | O23 | C24 | 176.6° | 162.7° |
| C21 | C22 | C26 | O25 | 179.6° | 180.0° |
| C21 | C22 | C26 | C27 | 0.0° | 0.0° |
| C22 | C21 | C20 | C28 | 0.3° | 0.1° |
| C22 | C21 | C20 | C19 | 180.0° | 180.0° |
| C20 | C21 | C22 | O23 | 179.4° | 180.0° |
| C20 | C21 | C22 | C26 | 0.5° | 0.0° |
| C21 | C20 | C28 | C27 | 0.3° | 0.1° |
| C21 | C20 | C28 | C19 | 179.7° | 179.9° |
| C21 | C20 | C19 | C9 | 63.1° | 90.0° |
| C21 | C20 | C28 | H28 | 179.7° | 179.9° |
| C21 | C20 | C19 | H191 | 57.4° | 150.0° |
| C21 | C20 | C19 | H192 | 176.4° | 30.0° |
| C22 | O23 | C24 | O25 | 5.1° | 27.1° |
| O23 | C22 | C26 | O25 | 0.5° | 0.0° |
| O23 | C22 | C26 | C27 | 179.9° | 180.0° |
| O23 | C22 | C21 | H21 | 0.7° | 0.3° |
| C22 | O23 | C24 | H241 | 114.4° | 91.5° |
| C22 | O23 | C24 | H242 | 124.5° | 145.6° |
| C26 | C22 | O23 | C24 | 3.5° | 17.2° |
| C22 | C26 | O25 | C24 | 2.8° | 17.3° |
| C22 | C26 | O25 | C27 | 179.6° | 179.9° |
| C22 | C26 | C27 | C28 | 0.6° | 0.1° |
| C26 | C22 | C21 | H21 | 179.5° | 179.8° |
| C22 | C26 | C27 | H27 | 179.3° | 180.0° |
| O23 | C24 | O25 | H241 | 119.4° | 118.6° |
| O23 | C24 | O25 | H242 | 119.4° | 118.6° |
| O23 | C24 | O25 | C26 | 4.8° | 27.2° |
| O23 | C24 | H241 | H242 | 121.7° | 122.9° |
| C24 | O25 | C26 | C27 | 176.8° | 162.8° |
| O25 | C24 | H241 | H242 | 121.7° | 122.7° |
| O25 | C26 | C27 | C28 | 179.8° | 180.0° |
| C26 | O25 | C24 | H241 | 114.6° | 91.5° |
| C26 | O25 | C24 | H242 | 124.2° | 145.7° |
| O25 | C26 | C27 | H27 | 0.2° | 0.1° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C20 | 0.8° | 0.1° |
| C26 | C27 | C28 | H28 | 179.2° | 179.9° |
| C27 | C28 | C20 | H28 | 180.0° | 180.0° |
| C27 | C28 | C20 | C19 | 179.4° | 180.0° |
| C28 | C20 | C19 | C9 | 117.3° | 89.9° |
| C28 | C20 | C21 | H21 | 179.7° | 179.8° |
| C20 | C28 | C27 | H27 | 179.2° | 180.0° |
| C28 | C20 | C19 | H191 | 122.3° | 30.0° |
| C28 | C20 | C19 | H192 | 3.2° | 150.1° |
| C20 | C19 | C9 | H191 | 120.5° | 120.0° |
| C20 | C19 | C9 | H192 | 120.4° | 120.0° |
| C20 | C19 | C9 | N8 | 76.2° | 0.0° |
| C20 | C19 | C9 | N10 | 102.8° | 179.8° |
| C19 | C20 | C21 | H21 | 0.0° | 0.3° |
| C19 | C20 | C28 | H28 | 0.6° | 0.0° |
| C20 | C19 | H191 | H192 | 118.5° | 120.0° |
| C19 | C9 | N8 | N10 | 179.1° | 179.8° |
| C19 | C9 | N8 | C7 | 179.4° | 180.0° |
| C19 | C9 | N10 | C15 | 179.8° | 179.8° |
| C19 | C9 | N10 | N11 | 0.4° | 0.0° |
| C9 | C19 | H191 | H192 | 118.6° | 119.9° |
| C9 | N8 | C7 | C6 | 180.0° | 180.0° |
| C9 | N8 | C7 | C16 | 0.3° | 0.0° |
| N8 | C9 | N10 | C15 | 1.1° | 0.5° |
| N8 | C9 | N10 | N11 | 179.4° | 179.7° |
| N8 | C9 | C19 | H191 | 163.4° | 120.0° |
| N8 | C9 | C19 | H192 | 44.2° | 120.0° |
| N10 | C9 | N8 | C7 | 0.3° | 0.3° |
| C9 | N10 | C15 | C16 | 1.4° | 0.4° |
| C9 | N10 | C15 | N14 | 179.1° | 179.7° |
| C9 | N10 | C15 | N11 | 179.5° | 179.8° |
| C9 | N10 | N11 | C12 | 178.1° | 179.4° |
| N10 | C9 | C19 | H191 | 17.6° | 59.8° |
| N10 | C9 | C19 | H192 | 136.7° | 60.2° |
| N8 | C7 | C6 | C16 | 179.7° | 180.0° |
| N8 | C7 | C6 | C5 | 179.3° | 180.0° |
| N8 | C7 | C16 | C17 | 179.1° | 180.0° |
| N8 | C7 | C16 | C15 | 0.1° | 0.0° |
| N8 | C7 | C6 | H6 | 0.7° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | S2 | 179.6° | 180.0° |
| C7 | C6 | C5 | C18 | 0.0° | 0.1° |
| C6 | C7 | C16 | C17 | 0.6° | 0.0° |
| C6 | C7 | C16 | C15 | 179.8° | 180.0° |
| C16 | C7 | C6 | C5 | 0.4° | 0.0° |
| C7 | C16 | C17 | C18 | 0.5° | 0.0° |
| C7 | C16 | C17 | C15 | 179.1° | 180.0° |
| C7 | C16 | C15 | N14 | 179.9° | 180.0° |
| C7 | C16 | C15 | N10 | 0.7° | 0.2° |
| C16 | C7 | C6 | H6 | 179.6° | 180.0° |
| C7 | C16 | C17 | H17 | 179.4° | 180.0° |
| C6 | C5 | S2 | C18 | 179.6° | 180.0° |
| C6 | C5 | S2 | O3 | 3.2° | 156.5° |
| C6 | C5 | S2 | O1 | 116.2° | 23.5° |
| C6 | C5 | S2 | N4 | 128.1° | 90.0° |
| C6 | C5 | C18 | C17 | 0.1° | 0.0° |
| C6 | C5 | C18 | H18 | 179.9° | 180.0° |
| C5 | S2 | O3 | O1 | 119.3° | 123.0° |
| C5 | S2 | O3 | N4 | 122.4° | 114.1° |
| C5 | S2 | O1 | N4 | 117.2° | 114.1° |
| S2 | C5 | C18 | C17 | 179.7° | 180.0° |
| S2 | C5 | C6 | H6 | 0.4° | 0.0° |
| S2 | C5 | C18 | H18 | 0.3° | 0.1° |
| C5 | S2 | N4 | H41N | 180.0° | 0.0° |
| C5 | S2 | N4 | H42N | 60.0° | 180.0° |
| C18 | C5 | S2 | O3 | 177.2° | 23.5° |
| C18 | C5 | S2 | O1 | 63.5° | 156.5° |
| C18 | C5 | S2 | N4 | 52.3° | 90.0° |
| C5 | C18 | C17 | H18 | 180.0° | 179.9° |
| C5 | C18 | C17 | C16 | 0.2° | 0.0° |
| C18 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C18 | C17 | H17 | 179.8° | 180.0° |
| O3 | S2 | O1 | N4 | 122.5° | 122.9° |
| O3 | S2 | N4 | H41N | 56.8° | 113.5° |
| O3 | S2 | N4 | H42N | 63.2° | 66.4° |
| O1 | S2 | N4 | H41N | 62.9° | 113.6° |
| O1 | S2 | N4 | H42N | 177.1° | 66.5° |
| S2 | N4 | H41N | H42N | 120.0° | 179.9° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 179.6° | 180.0° |
| C17 | C16 | C15 | N14 | 0.8° | 0.0° |
| C17 | C16 | C15 | N10 | 179.8° | 179.8° |
| C16 | C17 | C18 | H18 | 179.8° | 180.0° |
| C16 | C15 | N14 | N10 | 179.4° | 179.8° |
| C16 | C15 | N14 | C12 | 179.9° | 180.0° |
| C16 | C15 | N10 | N11 | 179.1° | 179.7° |
| C15 | C16 | C17 | H17 | 0.3° | 0.0° |
| N14 | C15 | N10 | N11 | 0.4° | 0.1° |
| C15 | N14 | C12 | N11 | 1.6° | 0.5° |
| C15 | N14 | C12 | N13 | 179.5° | 180.0° |
| N10 | C15 | N14 | C12 | 0.7° | 0.2° |
| C15 | N10 | N11 | C12 | 1.4° | 0.4° |
| N14 | C12 | N11 | N10 | 1.9° | 0.5° |
| N14 | C12 | N11 | N13 | 179.0° | 179.5° |
| N14 | C12 | N13 | H131 | 0.0° | 0.0° |
| N14 | C12 | N13 | H132 | 120.0° | 180.0° |
| N10 | N11 | C12 | N13 | 179.2° | 179.9° |
| N11 | C12 | N13 | H131 | 178.8° | 179.5° |
| N11 | C12 | N13 | H132 | 58.8° | 0.5° |
| C12 | N13 | H131 | H132 | 120.0° | 180.0° |
| H27 | C27 | C28 | H28 | 0.8° | 0.0° |
| H18 | C18 | C17 | H17 | 0.2° | 0.0° |
