WDE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C5 | N7 | sing | 1.39Å | 1.38Å | |
| N7 | C8 | sing | 1.34Å | 1.33Å | |
| C6 | C9 | sing | 1.48Å | 1.46Å | |
| C8 | C9 | sing | 1.41Å | 1.45Å | |
| C8 | O10 | doub | 1.22Å | 1.26Å | |
| C9 | C11 | doub | 1.39Å | 1.43Å | |
| C11 | N12 | sing | 1.37Å | 1.39Å | |
| C11 | S13 | sing | 1.76Å | 1.73Å | |
| S13 | C14 | sing | 1.81Å | 1.82Å | |
| N12 | C15 | sing | 1.40Å | 1.41Å | |
| C15 | C16 | doub | 1.39Å | 1.45Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.34Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.45Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.33Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.33Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.46Å | Aromatic |
| C14 | C21 | sing | 1.53Å | 1.50Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | O23 | doub | 1.21Å | 1.27Å | |
| C22 | O24 | sing | 1.34Å | 1.27Å | |
| C16 | H33 | sing | 1.08Å | 1.08Å | |
| C17 | H34 | sing | 1.08Å | 1.08Å | |
| C18 | H35 | sing | 1.08Å | 1.08Å | |
| C19 | H36 | sing | 1.08Å | 1.08Å | |
| C20 | H37 | sing | 1.08Å | 1.08Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C1 | H25 | sing | 1.08Å | 1.08Å | |
| C2 | H26 | sing | 1.08Å | 1.08Å | |
| C3 | H27 | sing | 1.08Å | 1.08Å | |
| C4 | H28 | sing | 1.08Å | 1.08Å | |
| N7 | H29 | sing | 0.97Å | 1.00Å | |
| N12 | H30 | sing | 0.97Å | 1.00Å | |
| C14 | H31 | sing | 1.09Å | 1.10Å | |
| C14 | H32 | sing | 1.09Å | 1.10Å | |
| O24 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.7° | 120.2° |
| C2 | C1 | C6 | 118.4° | 119.7° |
| C2 | C1 | H25 | 120.8° | 120.2° |
| C1 | C2 | H26 | 119.2° | 119.9° |
| C2 | C3 | C4 | 121.3° | 120.6° |
| C3 | C2 | H26 | 119.1° | 119.8° |
| C2 | C3 | H27 | 119.4° | 119.7° |
| C3 | C4 | C5 | 118.0° | 120.0° |
| C4 | C3 | H27 | 119.4° | 119.7° |
| C3 | C4 | H28 | 121.0° | 120.0° |
| C4 | C5 | C6 | 121.6° | 119.3° |
| C4 | C5 | N7 | 129.9° | 132.6° |
| C5 | C4 | H28 | 121.0° | 120.0° |
| C1 | C6 | C5 | 119.0° | 120.2° |
| C1 | C6 | C9 | 135.6° | 133.7° |
| C6 | C1 | H25 | 120.8° | 120.1° |
| C6 | C5 | N7 | 108.5° | 108.2° |
| C5 | C6 | C9 | 105.2° | 106.0° |
| C5 | N7 | C8 | 111.5° | 110.9° |
| C5 | N7 | H29 | 124.3° | 124.5° |
| N7 | C8 | C9 | 108.5° | 109.1° |
| N7 | C8 | O10 | 125.1° | 125.5° |
| C8 | N7 | H29 | 124.2° | 124.5° |
| C6 | C9 | C8 | 106.2° | 105.8° |
| C6 | C9 | C11 | 129.7° | 127.1° |
| C9 | C8 | O10 | 126.4° | 125.4° |
| C8 | C9 | C11 | 123.9° | 127.1° |
| C9 | C11 | N12 | 116.3° | 120.0° |
| C9 | C11 | S13 | 124.1° | 120.0° |
| N12 | C11 | S13 | 118.6° | 120.0° |
| C11 | N12 | C15 | 125.5° | 120.0° |
| C11 | N12 | H30 | 117.3° | 120.0° |
| C11 | S13 | C14 | 102.1° | 100.0° |
| S13 | C14 | C21 | 109.7° | 109.5° |
| S13 | C14 | H31 | 109.4° | 109.5° |
| S13 | C14 | H32 | 109.4° | 109.4° |
| N12 | C15 | C16 | 116.7° | 120.1° |
| N12 | C15 | C20 | 122.1° | 120.1° |
| C15 | N12 | H30 | 117.3° | 120.0° |
| C15 | C16 | C17 | 120.2° | 119.9° |
| C16 | C15 | C20 | 121.1° | 119.8° |
| C15 | C16 | H33 | 119.9° | 120.0° |
| C16 | C17 | C18 | 118.2° | 120.1° |
| C17 | C16 | H33 | 119.9° | 120.1° |
| C16 | C17 | H34 | 120.9° | 120.0° |
| C17 | C18 | C19 | 121.8° | 120.2° |
| C18 | C17 | H34 | 120.9° | 120.0° |
| C17 | C18 | H35 | 119.1° | 119.9° |
| C18 | C19 | C20 | 119.6° | 120.1° |
| C19 | C18 | H35 | 119.1° | 119.9° |
| C18 | C19 | H36 | 120.2° | 120.0° |
| C15 | C20 | C19 | 119.0° | 119.9° |
| C15 | C20 | H37 | 120.5° | 120.0° |
| C20 | C19 | H36 | 120.2° | 119.9° |
| C19 | C20 | H37 | 120.5° | 120.1° |
| C14 | C21 | C22 | 114.3° | 109.4° |
| C14 | C21 | H39 | 108.2° | 109.4° |
| C14 | C21 | H38 | 108.3° | 109.4° |
| C21 | C14 | H31 | 109.4° | 109.5° |
| C21 | C14 | H32 | 109.4° | 109.5° |
| C21 | C22 | O23 | 119.3° | 120.1° |
| C21 | C22 | O24 | 118.7° | 120.0° |
| C22 | C21 | H39 | 108.3° | 109.5° |
| C22 | C21 | H38 | 108.2° | 109.5° |
| O23 | C22 | O24 | 122.0° | 120.0° |
| C22 | O24 | H1 | 109.5° | 117.0° |
| H39 | C21 | H38 | 109.4° | 109.5° |
| H31 | C14 | H32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H26 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C6 | H25 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 1.9° | 0.0° |
| C2 | C1 | C6 | C9 | 175.5° | 179.9° |
| C1 | C2 | C3 | H27 | 179.5° | 180.0° |
| C2 | C3 | C4 | H27 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C3 | C2 | C1 | C6 | 0.6° | 0.0° |
| C3 | C2 | C1 | H25 | 179.4° | 179.7° |
| C2 | C3 | C4 | H28 | 179.8° | 180.0° |
| C3 | C4 | C5 | H28 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.2° | 0.1° |
| C3 | C4 | C5 | N7 | 179.3° | 180.0° |
| C4 | C3 | C2 | H26 | 179.5° | 180.0° |
| C4 | C5 | C6 | C1 | 2.3° | 0.0° |
| C4 | C5 | C6 | N7 | 179.6° | 180.0° |
| C4 | C5 | N7 | C8 | 177.3° | 179.9° |
| C4 | C5 | C6 | C9 | 177.6° | 179.9° |
| C5 | C4 | C3 | H27 | 179.8° | 180.0° |
| C4 | C5 | N7 | H29 | 2.7° | 0.0° |
| C1 | C6 | C5 | C9 | 175.3° | 179.9° |
| C1 | C6 | C5 | N7 | 178.1° | 180.0° |
| C1 | C6 | C9 | C8 | 175.7° | 180.0° |
| C1 | C6 | C9 | C11 | 0.1° | 0.1° |
| C6 | C1 | C2 | H26 | 179.4° | 180.0° |
| C6 | C5 | N7 | C8 | 3.1° | 0.0° |
| C5 | C6 | C9 | C8 | 1.5° | 0.0° |
| C5 | C6 | C9 | C11 | 174.3° | 179.9° |
| C5 | C6 | C1 | H25 | 178.1° | 179.7° |
| C6 | C5 | C4 | H28 | 178.8° | 180.0° |
| C6 | C5 | N7 | H29 | 176.8° | 180.0° |
| C5 | N7 | C8 | H29 | 180.0° | 179.9° |
| N7 | C5 | C6 | C9 | 2.8° | 0.0° |
| C5 | N7 | C8 | C9 | 2.1° | 0.0° |
| C5 | N7 | C8 | O10 | 177.4° | 180.0° |
| N7 | C5 | C4 | H28 | 0.7° | 0.0° |
| N7 | C8 | C9 | C6 | 0.3° | 0.0° |
| N7 | C8 | C9 | O10 | 179.5° | 180.0° |
| N7 | C8 | C9 | C11 | 176.4° | 179.9° |
| C6 | C9 | C8 | C11 | 176.2° | 179.9° |
| C6 | C9 | C8 | O10 | 179.2° | 180.0° |
| C6 | C9 | C11 | N12 | 179.3° | 180.0° |
| C6 | C9 | C11 | S13 | 11.2° | 0.3° |
| C9 | C6 | C1 | H25 | 4.6° | 0.4° |
| C8 | C9 | C11 | N12 | 5.6° | 0.1° |
| C8 | C9 | C11 | S13 | 173.6° | 179.6° |
| C9 | C8 | N7 | H29 | 177.9° | 179.9° |
| O10 | C8 | C9 | C11 | 3.1° | 0.1° |
| O10 | C8 | N7 | H29 | 2.6° | 0.1° |
| C9 | C11 | N12 | S13 | 168.8° | 179.7° |
| C9 | C11 | S13 | C14 | 73.1° | 175.0° |
| C9 | C11 | N12 | C15 | 150.4° | 85.7° |
| C9 | C11 | N12 | H30 | 29.6° | 94.2° |
| N12 | C11 | S13 | C14 | 94.7° | 4.7° |
| C11 | N12 | C15 | H30 | 180.0° | 179.9° |
| C11 | N12 | C15 | C16 | 157.7° | 175.5° |
| C11 | N12 | C15 | C20 | 25.6° | 4.3° |
| S13 | C11 | N12 | C15 | 40.9° | 94.6° |
| C11 | S13 | C14 | C21 | 172.0° | 175.6° |
| S13 | C11 | N12 | H30 | 139.2° | 85.6° |
| C11 | S13 | C14 | H31 | 67.9° | 64.4° |
| C11 | S13 | C14 | H32 | 52.0° | 55.6° |
| S13 | C14 | C21 | H31 | 120.0° | 120.0° |
| S13 | C14 | C21 | H32 | 120.0° | 120.0° |
| S13 | C14 | C21 | C22 | 69.4° | 175.4° |
| S13 | C14 | C21 | H39 | 169.8° | 64.7° |
| S13 | C14 | C21 | H38 | 51.3° | 55.3° |
| S13 | C14 | H31 | H32 | 119.9° | 120.0° |
| N12 | C15 | C16 | C20 | 176.8° | 179.8° |
| N12 | C15 | C16 | C17 | 176.8° | 179.7° |
| N12 | C15 | C20 | C19 | 177.1° | 179.7° |
| N12 | C15 | C16 | H33 | 3.2° | 0.3° |
| N12 | C15 | C20 | H37 | 2.9° | 0.2° |
| C15 | C16 | C17 | H33 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C16 | C15 | C20 | C19 | 0.5° | 0.1° |
| C15 | C16 | C17 | H34 | 179.8° | 180.0° |
| C16 | C15 | C20 | H37 | 179.5° | 180.0° |
| C16 | C15 | N12 | H30 | 22.3° | 4.6° |
| C16 | C17 | C18 | H34 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.0° | 0.0° |
| C17 | C16 | C15 | C20 | 0.0° | 0.0° |
| C16 | C17 | C18 | H35 | 179.0° | 180.0° |
| C17 | C18 | C19 | H35 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.5° | 0.0° |
| C18 | C17 | C16 | H33 | 179.8° | 180.0° |
| C17 | C18 | C19 | H36 | 178.5° | 180.0° |
| C18 | C19 | C20 | C15 | 1.2° | 0.0° |
| C18 | C19 | C20 | H36 | 180.0° | 180.0° |
| C19 | C18 | C17 | H34 | 179.0° | 180.0° |
| C18 | C19 | C20 | H37 | 178.7° | 180.0° |
| C15 | C20 | C19 | H37 | 180.0° | 179.9° |
| C20 | C15 | C16 | H33 | 180.0° | 179.9° |
| C15 | C20 | C19 | H36 | 178.7° | 180.0° |
| C20 | C15 | N12 | H30 | 154.4° | 175.6° |
| C20 | C19 | C18 | H35 | 178.5° | 179.9° |
| C14 | C21 | C22 | H39 | 120.7° | 120.0° |
| C14 | C21 | C22 | H38 | 120.7° | 120.0° |
| C14 | C21 | C22 | O23 | 156.9° | 5.6° |
| C14 | C21 | C22 | O24 | 23.7° | 174.4° |
| C14 | C21 | H39 | H38 | 117.8° | 120.0° |
| C21 | C14 | H31 | H32 | 119.9° | 120.0° |
| C21 | C22 | O23 | O24 | 179.3° | 180.0° |
| C22 | C21 | H39 | H38 | 117.8° | 120.1° |
| C22 | C21 | C14 | H31 | 50.6° | 55.3° |
| C22 | C21 | C14 | H32 | 170.6° | 64.7° |
| C21 | C22 | O24 | H1 | 179.3° | 179.9° |
| O23 | C22 | C21 | H39 | 82.3° | 114.4° |
| O23 | C22 | C21 | H38 | 36.2° | 125.5° |
| O23 | C22 | O24 | H1 | 0.0° | 0.0° |
| O24 | C22 | C21 | H39 | 97.0° | 65.6° |
| O24 | C22 | C21 | H38 | 144.4° | 54.5° |
| H33 | C16 | C17 | H34 | 0.2° | 0.0° |
| H34 | C17 | C18 | H35 | 1.0° | 0.0° |
| H35 | C18 | C19 | H36 | 1.5° | 0.0° |
| H36 | C19 | C20 | H37 | 1.3° | 0.1° |
| H39 | C21 | C14 | H31 | 70.2° | 175.3° |
| H39 | C21 | C14 | H32 | 49.8° | 55.3° |
| H38 | C21 | C14 | H31 | 171.3° | 64.7° |
| H38 | C21 | C14 | H32 | 68.7° | 175.3° |
| H25 | C1 | C2 | H26 | 0.5° | 0.3° |
| H26 | C2 | C3 | H27 | 0.5° | 0.0° |
| H27 | C3 | C4 | H28 | 0.2° | 0.0° |
