WQL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.52Å | 1.53Å | |
| C1 | C3 | sing | 1.52Å | 1.46Å | |
| C1 | C4 | sing | 1.53Å | 1.50Å | |
| C1 | C5 | sing | 1.53Å | 1.56Å | |
| C2 | N6 | sing | 1.35Å | 1.43Å | |
| C2 | O7 | doub | 1.21Å | 1.23Å | |
| C3 | N8 | sing | 1.35Å | 1.41Å | |
| C3 | O9 | doub | 1.21Å | 1.17Å | |
| C4 | C10 | sing | 1.51Å | 1.53Å | |
| C5 | C11 | sing | 1.53Å | 1.46Å | |
| C5 | C12 | sing | 1.53Å | 1.56Å | |
| N6 | C13 | sing | 1.46Å | 1.45Å | |
| N6 | C14 | sing | 1.34Å | 1.43Å | |
| N8 | C14 | sing | 1.34Å | 1.35Å | |
| C10 | C15 | doub | 1.31Å | 1.44Å | |
| C13 | C16 | sing | 1.51Å | 1.52Å | |
| C14 | O17 | doub | 1.21Å | 1.24Å | |
| C16 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C19 | sing | 1.38Å | 1.43Å | Aromatic |
| C18 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| C19 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | O23 | sing | 1.36Å | 1.37Å | |
| O23 | C24 | sing | 1.43Å | 1.44Å | |
| C10 | H29 | sing | 1.08Å | 1.08Å | |
| C11 | H30 | sing | 1.09Å | 1.10Å | |
| C11 | H31 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C13 | H36 | sing | 1.09Å | 1.10Å | |
| C13 | H37 | sing | 1.09Å | 1.10Å | |
| C15 | H38 | sing | 1.08Å | 1.08Å | |
| C15 | H39 | sing | 1.08Å | 1.08Å | |
| C18 | H40 | sing | 1.08Å | 1.08Å | |
| C19 | H41 | sing | 1.08Å | 1.08Å | |
| C20 | H42 | sing | 1.08Å | 1.08Å | |
| C21 | H43 | sing | 1.08Å | 1.08Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C4 | H26 | sing | 1.09Å | 1.10Å | |
| C4 | H25 | sing | 1.09Å | 1.10Å | |
| C5 | H27 | sing | 1.09Å | 1.10Å | |
| N8 | H28 | sing | 0.97Å | 1.00Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å | |
| C12 | H35 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 115.9° | 116.2° |
| C2 | C1 | C4 | 111.6° | 108.2° |
| C2 | C1 | C5 | 106.2° | 108.2° |
| C1 | C2 | N6 | 117.3° | 117.6° |
| C1 | C2 | O7 | 123.9° | 121.2° |
| C3 | C1 | C4 | 96.6° | 108.1° |
| C3 | C1 | C5 | 101.6° | 108.1° |
| C1 | C3 | N8 | 121.5° | 117.5° |
| C1 | C3 | O9 | 127.5° | 121.2° |
| C4 | C1 | C5 | 124.6° | 107.8° |
| C1 | C4 | C10 | 117.6° | 109.5° |
| C1 | C4 | H26 | 107.4° | 109.5° |
| C1 | C4 | H25 | 107.4° | 109.4° |
| C1 | C5 | C11 | 117.7° | 109.5° |
| C1 | C5 | C12 | 110.9° | 109.4° |
| C1 | C5 | H27 | 108.4° | 109.4° |
| N6 | C2 | O7 | 118.6° | 121.2° |
| C2 | N6 | C13 | 123.9° | 119.1° |
| C2 | N6 | C14 | 122.5° | 121.9° |
| N8 | C3 | O9 | 111.0° | 121.2° |
| C3 | N8 | C14 | 122.9° | 122.0° |
| C3 | N8 | H28 | 118.5° | 119.0° |
| C4 | C10 | C15 | 134.4° | 120.0° |
| C4 | C10 | H29 | 112.8° | 120.0° |
| C10 | C4 | H26 | 107.4° | 109.5° |
| C10 | C4 | H25 | 107.4° | 109.4° |
| C11 | C5 | C12 | 101.3° | 109.5° |
| C5 | C11 | H30 | 109.5° | 109.5° |
| C5 | C11 | H31 | 109.5° | 109.5° |
| C5 | C11 | H32 | 109.5° | 109.5° |
| C11 | C5 | H27 | 109.7° | 109.5° |
| C12 | C5 | H27 | 108.4° | 109.5° |
| C5 | C12 | H34 | 109.5° | 109.5° |
| C5 | C12 | H33 | 109.5° | 109.4° |
| C5 | C12 | H35 | 109.4° | 109.5° |
| C13 | N6 | C14 | 113.6° | 119.0° |
| N6 | C13 | C16 | 111.7° | 109.5° |
| N6 | C13 | H36 | 108.9° | 109.5° |
| N6 | C13 | H37 | 108.9° | 109.5° |
| N6 | C14 | N8 | 119.8° | 124.8° |
| N6 | C14 | O17 | 119.4° | 117.6° |
| N8 | C14 | O17 | 120.8° | 117.7° |
| C14 | N8 | H28 | 118.5° | 119.0° |
| C15 | C10 | H29 | 112.8° | 120.0° |
| C10 | C15 | H38 | 120.0° | 120.0° |
| C10 | C15 | H39 | 120.0° | 120.1° |
| C13 | C16 | C18 | 119.8° | 119.9° |
| C13 | C16 | C19 | 119.4° | 119.9° |
| C16 | C13 | H36 | 108.9° | 109.4° |
| C16 | C13 | H37 | 108.9° | 109.4° |
| C18 | C16 | C19 | 120.8° | 120.1° |
| C16 | C18 | C20 | 119.8° | 120.0° |
| C16 | C18 | H40 | 120.1° | 120.0° |
| C16 | C19 | C21 | 118.2° | 120.1° |
| C16 | C19 | H41 | 120.9° | 120.0° |
| C18 | C20 | C22 | 119.0° | 119.9° |
| C20 | C18 | H40 | 120.1° | 120.0° |
| C18 | C20 | H42 | 120.5° | 120.0° |
| C19 | C21 | C22 | 121.6° | 119.9° |
| C21 | C19 | H41 | 120.9° | 119.9° |
| C19 | C21 | H43 | 119.2° | 120.0° |
| C20 | C22 | C21 | 120.5° | 119.9° |
| C20 | C22 | O23 | 121.7° | 120.1° |
| C22 | C20 | H42 | 120.5° | 120.1° |
| C21 | C22 | O23 | 117.9° | 120.0° |
| C22 | C21 | H43 | 119.2° | 120.1° |
| C22 | O23 | C24 | 117.3° | 117.0° |
| O23 | C24 | H46 | 109.5° | 109.5° |
| O23 | C24 | H44 | 109.4° | 109.4° |
| O23 | C24 | H45 | 109.4° | 109.4° |
| H30 | C11 | H31 | 109.5° | 109.5° |
| H30 | C11 | H32 | 109.4° | 109.5° |
| H31 | C11 | H32 | 109.4° | 109.5° |
| H36 | C13 | H37 | 109.5° | 109.5° |
| H38 | C15 | H39 | 120.0° | 120.0° |
| H46 | C24 | H44 | 109.5° | 109.5° |
| H46 | C24 | H45 | 109.5° | 109.5° |
| H44 | C24 | H45 | 109.5° | 109.5° |
| H26 | C4 | H25 | 109.5° | 109.5° |
| H34 | C12 | H33 | 109.5° | 109.4° |
| H34 | C12 | H35 | 109.5° | 109.5° |
| H33 | C12 | H35 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 118.0° | 121.8° |
| C2 | C1 | C3 | C5 | 114.6° | 121.8° |
| C2 | C1 | C4 | C5 | 129.7° | 116.7° |
| C1 | C2 | N6 | O7 | 174.8° | 180.0° |
| C2 | C1 | C3 | N8 | 3.5° | 0.0° |
| C2 | C1 | C3 | O9 | 174.3° | 180.0° |
| C2 | C1 | C4 | C10 | 37.8° | 59.9° |
| C2 | C1 | C5 | C11 | 55.8° | 60.0° |
| C2 | C1 | C5 | C12 | 60.2° | 60.0° |
| C1 | C2 | N6 | C13 | 175.9° | 180.0° |
| C1 | C2 | N6 | C14 | 2.9° | 0.0° |
| C2 | C1 | C4 | H26 | 83.4° | 180.0° |
| C2 | C1 | C4 | H25 | 158.9° | 60.0° |
| C2 | C1 | C5 | H27 | 179.1° | 180.0° |
| C3 | C1 | C4 | C5 | 109.0° | 116.7° |
| C3 | C1 | C2 | N6 | 4.5° | 0.0° |
| C3 | C1 | C2 | O7 | 179.0° | 180.0° |
| C1 | C3 | N8 | O9 | 178.1° | 180.0° |
| C3 | C1 | C4 | C10 | 83.5° | 66.7° |
| C3 | C1 | C5 | C11 | 177.3° | 66.6° |
| C3 | C1 | C5 | C12 | 61.4° | 173.4° |
| C1 | C3 | N8 | C14 | 0.5° | 0.0° |
| C3 | C1 | C4 | H26 | 155.3° | 53.4° |
| C3 | C1 | C4 | H25 | 37.7° | 173.4° |
| C3 | C1 | C5 | H27 | 57.5° | 53.4° |
| C1 | C3 | N8 | H28 | 179.5° | 180.0° |
| C4 | C1 | C2 | N6 | 113.8° | 121.7° |
| C4 | C1 | C2 | O7 | 71.8° | 58.3° |
| C4 | C1 | C3 | N8 | 121.4° | 121.8° |
| C4 | C1 | C3 | O9 | 56.3° | 58.2° |
| C1 | C4 | C10 | H26 | 121.2° | 120.0° |
| C1 | C4 | C10 | H25 | 121.1° | 119.9° |
| C4 | C1 | C5 | C11 | 76.1° | 176.7° |
| C4 | C1 | C5 | C12 | 167.9° | 56.7° |
| C1 | C4 | C10 | C15 | 109.9° | 125.0° |
| C1 | C4 | C10 | H29 | 70.1° | 54.7° |
| C1 | C4 | H26 | H25 | 116.3° | 120.0° |
| C4 | C1 | C5 | H27 | 49.0° | 63.3° |
| C5 | C1 | C2 | N6 | 107.5° | 121.8° |
| C5 | C1 | C2 | O7 | 67.0° | 58.2° |
| C5 | C1 | C3 | N8 | 111.1° | 121.8° |
| C5 | C1 | C3 | O9 | 71.1° | 58.2° |
| C5 | C1 | C4 | C10 | 167.5° | 176.7° |
| C1 | C5 | C11 | C12 | 121.1° | 120.0° |
| C1 | C5 | C11 | H27 | 124.5° | 120.0° |
| C1 | C5 | C12 | H27 | 118.9° | 120.0° |
| C1 | C5 | C11 | H30 | 180.0° | 60.0° |
| C1 | C5 | C11 | H31 | 60.0° | 180.0° |
| C1 | C5 | C11 | H32 | 60.0° | 60.0° |
| C5 | C1 | C4 | H26 | 46.3° | 63.3° |
| C5 | C1 | C4 | H25 | 71.4° | 56.7° |
| C1 | C5 | C12 | H34 | 180.0° | 60.0° |
| C1 | C5 | C12 | H33 | 60.0° | 180.0° |
| C1 | C5 | C12 | H35 | 60.0° | 60.1° |
| C2 | N6 | C13 | C14 | 178.9° | 179.9° |
| C2 | N6 | C14 | N8 | 0.2° | 0.1° |
| C2 | N6 | C13 | C16 | 93.7° | 90.0° |
| C2 | N6 | C14 | O17 | 179.0° | 180.0° |
| C2 | N6 | C13 | H36 | 26.6° | 30.0° |
| C2 | N6 | C13 | H37 | 146.0° | 150.0° |
| O7 | C2 | N6 | C13 | 1.1° | 0.0° |
| O7 | C2 | N6 | C14 | 177.7° | 179.9° |
| C3 | N8 | C14 | N6 | 1.5° | 0.0° |
| C3 | N8 | C14 | H28 | 180.0° | 180.0° |
| C3 | N8 | C14 | O17 | 179.7° | 180.0° |
| O9 | C3 | N8 | C14 | 177.6° | 180.0° |
| O9 | C3 | N8 | H28 | 2.5° | 0.0° |
| C4 | C10 | C15 | H29 | 180.0° | 179.7° |
| C4 | C10 | C15 | H38 | 180.0° | 0.2° |
| C4 | C10 | C15 | H39 | 0.0° | 179.7° |
| C10 | C4 | H26 | H25 | 116.3° | 120.0° |
| C11 | C5 | C12 | H27 | 115.4° | 120.1° |
| C5 | C11 | H30 | H31 | 120.0° | 120.0° |
| C5 | C11 | H30 | H32 | 120.0° | 120.0° |
| C5 | C11 | H31 | H32 | 120.0° | 120.0° |
| C11 | C5 | C12 | H34 | 54.3° | 60.0° |
| C11 | C5 | C12 | H33 | 65.8° | 60.0° |
| C11 | C5 | C12 | H35 | 174.3° | 180.0° |
| C12 | C5 | C11 | H30 | 58.9° | 180.0° |
| C12 | C5 | C11 | H31 | 178.9° | 60.0° |
| C12 | C5 | C11 | H32 | 61.1° | 59.9° |
| C5 | C12 | H34 | H33 | 120.0° | 119.9° |
| C5 | C12 | H34 | H35 | 120.0° | 120.1° |
| C5 | C12 | H33 | H35 | 120.0° | 120.0° |
| C13 | N6 | C14 | N8 | 179.0° | 180.0° |
| N6 | C13 | C16 | H36 | 120.3° | 120.1° |
| N6 | C13 | C16 | H37 | 120.3° | 120.0° |
| C13 | N6 | C14 | O17 | 2.1° | 0.1° |
| N6 | C13 | C16 | C18 | 67.6° | 90.0° |
| N6 | C13 | C16 | C19 | 114.7° | 90.2° |
| N6 | C13 | H36 | H37 | 119.0° | 120.0° |
| N6 | C14 | N8 | O17 | 178.8° | 179.9° |
| C14 | N6 | C13 | C16 | 85.2° | 90.0° |
| C14 | N6 | C13 | H36 | 154.5° | 150.0° |
| C14 | N6 | C13 | H37 | 35.1° | 29.9° |
| N6 | C14 | N8 | H28 | 178.6° | 179.9° |
| C10 | C15 | H38 | H39 | 180.0° | 179.9° |
| C15 | C10 | C4 | H26 | 128.9° | 115.0° |
| C15 | C10 | C4 | H25 | 11.3° | 5.1° |
| C13 | C16 | C18 | C19 | 177.6° | 179.8° |
| C13 | C16 | C18 | C20 | 179.6° | 180.0° |
| C13 | C16 | C19 | C21 | 177.5° | 180.0° |
| C16 | C13 | H36 | H37 | 119.0° | 119.9° |
| C13 | C16 | C18 | H40 | 0.5° | 0.1° |
| C13 | C16 | C19 | H41 | 2.5° | 0.1° |
| O17 | C14 | N8 | H28 | 0.2° | 0.0° |
| C16 | C18 | C20 | H40 | 180.0° | 179.9° |
| C18 | C16 | C19 | C21 | 0.1° | 0.2° |
| C16 | C18 | C20 | C22 | 1.4° | 0.0° |
| C18 | C16 | C13 | H36 | 52.7° | 150.0° |
| C18 | C16 | C13 | H37 | 172.1° | 30.0° |
| C18 | C16 | C19 | H41 | 179.8° | 179.7° |
| C16 | C18 | C20 | H42 | 178.6° | 180.0° |
| C19 | C16 | C18 | C20 | 1.9° | 0.2° |
| C16 | C19 | C21 | H41 | 180.0° | 179.9° |
| C16 | C19 | C21 | C22 | 2.8° | 0.1° |
| C19 | C16 | C13 | H36 | 124.9° | 29.8° |
| C19 | C16 | C13 | H37 | 5.6° | 149.8° |
| C19 | C16 | C18 | H40 | 178.1° | 179.7° |
| C16 | C19 | C21 | H43 | 177.2° | 179.9° |
| C18 | C20 | C22 | H42 | 180.0° | 180.0° |
| C18 | C20 | C22 | C21 | 1.2° | 0.2° |
| C18 | C20 | C22 | O23 | 179.3° | 180.0° |
| C19 | C21 | C22 | C20 | 3.4° | 0.3° |
| C19 | C21 | C22 | H43 | 180.0° | 180.0° |
| C19 | C21 | C22 | O23 | 177.1° | 179.9° |
| C20 | C22 | C21 | O23 | 179.4° | 179.8° |
| C20 | C22 | O23 | C24 | 9.1° | 180.0° |
| C22 | C20 | C18 | H40 | 178.6° | 179.9° |
| C20 | C22 | C21 | H43 | 176.6° | 179.7° |
| C21 | C22 | O23 | C24 | 171.4° | 0.2° |
| C22 | C21 | C19 | H41 | 177.1° | 180.0° |
| C21 | C22 | C20 | H42 | 178.8° | 179.7° |
| O23 | C22 | C20 | H42 | 0.6° | 0.1° |
| O23 | C22 | C21 | H43 | 2.8° | 0.1° |
| C22 | O23 | C24 | H46 | 180.0° | 59.9° |
| C22 | O23 | C24 | H44 | 60.0° | 60.0° |
| C22 | O23 | C24 | H45 | 60.0° | 180.0° |
| O23 | C24 | H46 | H44 | 120.0° | 119.9° |
| O23 | C24 | H46 | H45 | 120.0° | 120.0° |
| O23 | C24 | H44 | H45 | 120.0° | 119.9° |
| H29 | C10 | C15 | H38 | 0.0° | 180.0° |
| H29 | C10 | C15 | H39 | 180.0° | 0.0° |
| H29 | C10 | C4 | H26 | 51.1° | 65.3° |
| H29 | C10 | C4 | H25 | 168.7° | 174.7° |
| H30 | C11 | H31 | H32 | 120.0° | 120.0° |
| H30 | C11 | C5 | H27 | 55.5° | 60.0° |
| H31 | C11 | C5 | H27 | 64.5° | 60.0° |
| H32 | C11 | C5 | H27 | 175.5° | 180.0° |
| H40 | C18 | C20 | H42 | 1.4° | 0.0° |
| H41 | C19 | C21 | H43 | 2.8° | 0.0° |
| H46 | C24 | H44 | H45 | 120.0° | 120.1° |
| H27 | C5 | C12 | H34 | 61.1° | 180.0° |
| H27 | C5 | C12 | H33 | 178.9° | 60.1° |
| H27 | C5 | C12 | H35 | 58.9° | 59.9° |
| H34 | C12 | H33 | H35 | 120.0° | 120.0° |
