YQL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.46Å | |
| C1 | C8 | sing | 1.51Å | 1.50Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | O5 | sing | 1.43Å | 1.44Å | |
| O5 | C6 | sing | 1.43Å | 1.44Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | N9 | doub | 1.30Å | 1.32Å | Aromatic |
| C8 | N12 | sing | 1.36Å | 1.35Å | Aromatic |
| N9 | C10 | sing | 1.35Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| C10 | C24 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | N12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.49Å | |
| C14 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | CL17 | sing | 1.74Å | 1.74Å | |
| C16 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C19 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.47Å | 1.50Å | |
| C25 | O26 | sing | 1.35Å | 1.31Å | |
| C25 | O27 | doub | 1.22Å | 1.23Å | |
| C13 | H39 | sing | 1.08Å | 1.08Å | |
| C18 | H40 | sing | 1.08Å | 1.08Å | |
| C20 | H42 | sing | 1.09Å | 1.10Å | |
| C20 | H43 | sing | 1.09Å | 1.10Å | |
| C20 | H41 | sing | 1.09Å | 1.10Å | |
| C21 | H44 | sing | 1.08Å | 1.08Å | |
| C22 | H45 | sing | 1.08Å | 1.08Å | |
| C23 | H46 | sing | 1.08Å | 1.08Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å | |
| C3 | H30 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C4 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | H33 | sing | 1.09Å | 1.10Å | |
| C6 | H34 | sing | 1.09Å | 1.10Å | |
| C6 | H35 | sing | 1.09Å | 1.10Å | |
| C7 | H37 | sing | 1.09Å | 1.10Å | |
| C7 | H36 | sing | 1.09Å | 1.10Å | |
| N12 | H38 | sing | 0.97Å | 1.00Å | |
| O26 | H47 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C8 | 111.4° | 109.5° |
| C1 | N2 | C3 | 111.5° | 111.0° |
| C1 | N2 | C7 | 111.5° | 111.0° |
| N2 | C1 | H28 | 109.0° | 109.5° |
| N2 | C1 | H29 | 109.0° | 109.4° |
| C1 | C8 | N9 | 124.7° | 124.9° |
| C1 | C8 | N12 | 122.2° | 125.0° |
| C8 | C1 | H28 | 109.0° | 109.5° |
| C8 | C1 | H29 | 109.0° | 109.5° |
| C3 | N2 | C7 | 109.4° | 110.7° |
| N2 | C3 | C4 | 109.9° | 109.3° |
| N2 | C3 | H30 | 109.4° | 109.4° |
| N2 | C3 | H31 | 109.3° | 109.5° |
| N2 | C7 | C6 | 110.0° | 109.3° |
| N2 | C7 | H37 | 109.3° | 109.5° |
| N2 | C7 | H36 | 109.3° | 109.6° |
| C3 | C4 | O5 | 111.5° | 109.3° |
| C4 | C3 | H30 | 109.3° | 109.5° |
| C4 | C3 | H31 | 109.4° | 109.5° |
| C3 | C4 | H32 | 109.0° | 109.5° |
| C3 | C4 | H33 | 109.0° | 109.5° |
| C4 | O5 | C6 | 111.1° | 113.7° |
| O5 | C4 | H32 | 109.0° | 109.5° |
| O5 | C4 | H33 | 109.0° | 109.5° |
| O5 | C6 | C7 | 111.8° | 109.3° |
| O5 | C6 | H34 | 108.9° | 109.5° |
| O5 | C6 | H35 | 108.9° | 109.5° |
| C7 | C6 | H34 | 108.9° | 109.5° |
| C7 | C6 | H35 | 108.9° | 109.5° |
| C6 | C7 | H37 | 109.3° | 109.5° |
| C6 | C7 | H36 | 109.3° | 109.5° |
| N9 | C8 | N12 | 112.9° | 110.1° |
| C8 | N9 | C10 | 105.2° | 109.8° |
| C8 | N12 | C11 | 107.1° | 107.1° |
| C8 | N12 | H38 | 126.4° | 126.4° |
| N9 | C10 | C11 | 109.4° | 107.0° |
| N9 | C10 | C24 | 133.7° | 133.4° |
| C11 | C10 | C24 | 117.0° | 119.5° |
| C10 | C11 | N12 | 105.3° | 105.9° |
| C10 | C11 | C13 | 122.9° | 120.2° |
| C10 | C24 | C23 | 120.5° | 119.6° |
| C10 | C24 | C25 | 123.1° | 120.2° |
| N12 | C11 | C13 | 131.8° | 133.9° |
| C11 | N12 | H38 | 126.4° | 126.5° |
| C11 | C13 | C14 | 119.4° | 120.1° |
| C11 | C13 | H39 | 120.3° | 120.0° |
| C13 | C14 | C15 | 121.2° | 119.8° |
| C13 | C14 | C23 | 118.7° | 120.4° |
| C14 | C13 | H39 | 120.3° | 119.9° |
| C15 | C14 | C23 | 120.0° | 119.8° |
| C14 | C15 | C16 | 123.7° | 120.1° |
| C14 | C15 | C22 | 118.8° | 120.2° |
| C14 | C23 | C24 | 121.4° | 120.2° |
| C14 | C23 | H46 | 119.3° | 119.9° |
| C16 | C15 | C22 | 117.4° | 119.7° |
| C15 | C16 | CL17 | 120.4° | 120.1° |
| C15 | C16 | C18 | 121.8° | 119.9° |
| C15 | C22 | C21 | 120.6° | 119.9° |
| C15 | C22 | H45 | 119.7° | 120.0° |
| CL17 | C16 | C18 | 117.8° | 120.1° |
| C16 | C18 | C19 | 120.4° | 120.1° |
| C16 | C18 | H40 | 119.8° | 120.0° |
| C18 | C19 | C20 | 120.8° | 119.9° |
| C18 | C19 | C21 | 118.3° | 120.3° |
| C19 | C18 | H40 | 119.8° | 119.9° |
| C20 | C19 | C21 | 120.9° | 119.8° |
| C19 | C20 | H42 | 109.5° | 109.5° |
| C19 | C20 | H43 | 109.5° | 109.5° |
| C19 | C20 | H41 | 109.5° | 109.5° |
| C19 | C21 | C22 | 121.5° | 120.1° |
| C19 | C21 | H44 | 119.2° | 119.9° |
| C22 | C21 | H44 | 119.3° | 119.9° |
| C21 | C22 | H45 | 119.7° | 120.1° |
| C23 | C24 | C25 | 116.3° | 120.2° |
| C24 | C23 | H46 | 119.3° | 119.9° |
| C24 | C25 | O26 | 115.4° | 120.0° |
| C24 | C25 | O27 | 121.5° | 120.0° |
| O26 | C25 | O27 | 123.0° | 120.0° |
| C25 | O26 | H47 | 109.5° | 117.0° |
| H42 | C20 | H43 | 109.4° | 109.4° |
| H42 | C20 | H41 | 109.5° | 109.4° |
| H43 | C20 | H41 | 109.5° | 109.5° |
| H28 | C1 | H29 | 109.5° | 109.5° |
| H30 | C3 | H31 | 109.5° | 109.5° |
| H32 | C4 | H33 | 109.4° | 109.5° |
| H34 | C6 | H35 | 109.5° | 109.5° |
| H37 | C7 | H36 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C8 | H28 | 120.3° | 120.1° |
| N2 | C1 | C8 | H29 | 120.3° | 119.9° |
| C1 | N2 | C3 | C7 | 123.8° | 123.7° |
| C1 | N2 | C3 | C4 | 177.6° | 177.6° |
| C1 | N2 | C7 | C6 | 178.5° | 177.6° |
| N2 | C1 | C8 | N9 | 20.9° | 85.1° |
| N2 | C1 | C8 | N12 | 155.5° | 94.5° |
| N2 | C1 | H28 | H29 | 119.1° | 119.9° |
| C1 | N2 | C3 | H30 | 62.3° | 57.7° |
| C1 | N2 | C3 | H31 | 57.6° | 62.4° |
| C1 | N2 | C7 | H37 | 58.4° | 62.5° |
| C1 | N2 | C7 | H36 | 61.4° | 57.6° |
| C8 | C1 | N2 | C3 | 94.3° | 170.0° |
| C8 | C1 | N2 | C7 | 143.2° | 66.4° |
| C1 | C8 | N9 | N12 | 176.7° | 179.6° |
| C1 | C8 | N9 | C10 | 178.5° | 180.0° |
| C1 | C8 | N12 | C11 | 179.8° | 179.9° |
| C8 | C1 | H28 | H29 | 119.1° | 120.0° |
| C1 | C8 | N12 | H38 | 0.1° | 0.1° |
| N2 | C3 | C4 | H30 | 120.1° | 119.8° |
| N2 | C3 | C4 | H31 | 120.0° | 120.0° |
| N2 | C3 | C4 | O5 | 58.0° | 56.9° |
| C3 | N2 | C7 | C6 | 57.7° | 58.6° |
| C3 | N2 | C1 | H28 | 26.0° | 69.9° |
| C3 | N2 | C1 | H29 | 145.5° | 50.1° |
| N2 | C3 | H30 | H31 | 119.8° | 120.1° |
| N2 | C3 | C4 | H32 | 178.3° | 176.8° |
| N2 | C3 | C4 | H33 | 62.3° | 63.0° |
| C3 | N2 | C7 | H37 | 177.8° | 61.3° |
| C3 | N2 | C7 | H36 | 62.4° | 178.6° |
| C7 | N2 | C3 | C4 | 58.6° | 58.6° |
| N2 | C7 | C6 | O5 | 56.5° | 56.8° |
| N2 | C7 | C6 | H37 | 120.1° | 119.9° |
| N2 | C7 | C6 | H36 | 120.1° | 120.0° |
| C7 | N2 | C1 | H28 | 96.6° | 53.7° |
| C7 | N2 | C1 | H29 | 22.9° | 173.7° |
| C7 | N2 | C3 | H30 | 61.5° | 178.5° |
| C7 | N2 | C3 | H31 | 178.6° | 61.4° |
| N2 | C7 | C6 | H34 | 176.8° | 63.1° |
| N2 | C7 | C6 | H35 | 63.9° | 176.8° |
| N2 | C7 | H37 | H36 | 119.7° | 120.2° |
| C3 | C4 | O5 | H32 | 120.3° | 120.0° |
| C3 | C4 | O5 | H33 | 120.3° | 119.9° |
| C3 | C4 | O5 | C6 | 56.0° | 58.6° |
| C4 | C3 | H30 | H31 | 119.8° | 120.1° |
| C3 | C4 | H32 | H33 | 119.1° | 120.1° |
| C4 | O5 | C6 | C7 | 55.3° | 58.6° |
| O5 | C4 | C3 | H30 | 62.0° | 176.7° |
| O5 | C4 | C3 | H31 | 178.0° | 63.1° |
| O5 | C4 | H32 | H33 | 119.0° | 120.1° |
| C4 | O5 | C6 | H34 | 175.6° | 61.3° |
| C4 | O5 | C6 | H35 | 65.1° | 178.6° |
| O5 | C6 | C7 | H34 | 120.3° | 119.9° |
| O5 | C6 | C7 | H35 | 120.4° | 120.0° |
| C6 | O5 | C4 | H32 | 176.4° | 178.6° |
| C6 | O5 | C4 | H33 | 64.3° | 61.3° |
| O5 | C6 | H34 | H35 | 118.9° | 120.1° |
| O5 | C6 | C7 | H37 | 176.6° | 63.1° |
| O5 | C6 | C7 | H36 | 63.7° | 176.9° |
| C7 | C6 | H34 | H35 | 118.9° | 120.1° |
| C6 | C7 | H37 | H36 | 119.7° | 120.1° |
| C8 | N9 | C10 | C11 | 0.2° | 0.4° |
| C8 | N9 | C10 | C24 | 179.4° | 179.9° |
| N9 | C8 | N12 | C11 | 3.1° | 0.2° |
| N9 | C8 | C1 | H28 | 141.2° | 35.0° |
| N9 | C8 | C1 | H29 | 99.3° | 155.0° |
| N9 | C8 | N12 | H38 | 176.9° | 179.8° |
| N12 | C8 | N9 | C10 | 1.8° | 0.4° |
| C8 | N12 | C11 | C10 | 2.9° | 0.0° |
| C8 | N12 | C11 | H38 | 180.0° | 180.0° |
| C8 | N12 | C11 | C13 | 179.8° | 180.0° |
| N12 | C8 | C1 | H28 | 35.2° | 145.5° |
| N12 | C8 | C1 | H29 | 84.3° | 25.4° |
| N9 | C10 | C11 | C24 | 179.4° | 179.8° |
| N9 | C10 | C11 | N12 | 1.9° | 0.2° |
| N9 | C10 | C11 | C13 | 179.5° | 179.8° |
| N9 | C10 | C24 | C23 | 179.3° | 179.7° |
| N9 | C10 | C24 | C25 | 3.0° | 0.3° |
| C10 | C11 | N12 | C13 | 177.3° | 180.0° |
| C10 | C11 | C13 | C14 | 0.6° | 0.0° |
| C11 | C10 | C24 | C23 | 1.5° | 0.0° |
| C11 | C10 | C24 | C25 | 177.8° | 180.0° |
| C10 | C11 | C13 | H39 | 179.4° | 180.0° |
| C10 | C11 | N12 | H38 | 177.1° | 180.0° |
| C24 | C10 | C11 | N12 | 178.7° | 180.0° |
| C24 | C10 | C11 | C13 | 1.1° | 0.0° |
| C10 | C24 | C23 | C14 | 1.5° | 0.0° |
| C10 | C24 | C23 | C25 | 176.5° | 180.0° |
| C10 | C24 | C25 | O26 | 16.1° | 180.0° |
| C10 | C24 | C25 | O27 | 162.4° | 0.0° |
| C10 | C24 | C23 | H46 | 178.5° | 180.0° |
| N12 | C11 | C13 | C14 | 177.5° | 180.0° |
| N12 | C11 | C13 | H39 | 2.5° | 0.0° |
| C11 | C13 | C14 | H39 | 180.0° | 180.0° |
| C11 | C13 | C14 | C15 | 177.9° | 180.0° |
| C11 | C13 | C14 | C23 | 0.5° | 0.0° |
| C13 | C11 | N12 | H38 | 0.2° | 0.0° |
| C13 | C14 | C15 | C23 | 178.5° | 179.9° |
| C13 | C14 | C15 | C16 | 76.2° | 130.0° |
| C13 | C14 | C15 | C22 | 107.2° | 50.2° |
| C13 | C14 | C23 | C24 | 1.0° | 0.0° |
| C13 | C14 | C23 | H46 | 179.0° | 180.0° |
| C14 | C15 | C16 | C22 | 176.7° | 179.8° |
| C14 | C15 | C16 | CL17 | 2.4° | 0.3° |
| C14 | C15 | C16 | C18 | 179.0° | 179.7° |
| C14 | C15 | C22 | C21 | 178.3° | 179.7° |
| C15 | C14 | C23 | C24 | 177.5° | 180.0° |
| C15 | C14 | C13 | H39 | 2.1° | 0.0° |
| C14 | C15 | C22 | H45 | 1.7° | 0.3° |
| C15 | C14 | C23 | H46 | 2.5° | 0.0° |
| C23 | C14 | C15 | C16 | 105.4° | 50.1° |
| C23 | C14 | C15 | C22 | 71.3° | 129.7° |
| C14 | C23 | C24 | H46 | 180.0° | 180.0° |
| C14 | C23 | C24 | C25 | 178.0° | 180.0° |
| C23 | C14 | C13 | H39 | 179.5° | 180.0° |
| C15 | C16 | CL17 | C18 | 178.7° | 179.9° |
| C15 | C16 | C18 | C19 | 1.6° | 0.1° |
| C16 | C15 | C22 | C21 | 1.4° | 0.0° |
| C15 | C16 | C18 | H40 | 178.4° | 180.0° |
| C16 | C15 | C22 | H45 | 178.5° | 180.0° |
| C22 | C15 | C16 | CL17 | 179.0° | 180.0° |
| C22 | C15 | C16 | C18 | 2.3° | 0.1° |
| C15 | C22 | C21 | C19 | 0.1° | 0.0° |
| C15 | C22 | C21 | H45 | 180.0° | 180.0° |
| C15 | C22 | C21 | H44 | 179.9° | 180.0° |
| CL17 | C16 | C18 | C19 | 179.7° | 180.0° |
| CL17 | C16 | C18 | H40 | 0.2° | 0.1° |
| C16 | C18 | C19 | H40 | 180.0° | 179.9° |
| C16 | C18 | C19 | C20 | 179.3° | 180.0° |
| C16 | C18 | C19 | C21 | 0.1° | 0.0° |
| C18 | C19 | C20 | C21 | 179.2° | 180.0° |
| C18 | C19 | C21 | C22 | 0.9° | 0.0° |
| C18 | C19 | C20 | H42 | 90.4° | 90.0° |
| C18 | C19 | C20 | H43 | 149.6° | 150.0° |
| C18 | C19 | C20 | H41 | 29.6° | 30.0° |
| C18 | C19 | C21 | H44 | 179.1° | 180.0° |
| C20 | C19 | C21 | C22 | 179.8° | 180.0° |
| C20 | C19 | C18 | H40 | 0.6° | 0.1° |
| C19 | C20 | H42 | H43 | 120.0° | 120.0° |
| C19 | C20 | H42 | H41 | 120.0° | 120.0° |
| C19 | C20 | H43 | H41 | 120.0° | 120.0° |
| C20 | C19 | C21 | H44 | 0.2° | 0.0° |
| C19 | C21 | C22 | H44 | 180.0° | 180.0° |
| C21 | C19 | C18 | H40 | 179.9° | 179.9° |
| C21 | C19 | C20 | H42 | 90.4° | 90.0° |
| C21 | C19 | C20 | H43 | 29.6° | 30.0° |
| C21 | C19 | C20 | H41 | 149.6° | 150.0° |
| C19 | C21 | C22 | H45 | 179.9° | 180.0° |
| C23 | C24 | C25 | O26 | 167.4° | 0.0° |
| C23 | C24 | C25 | O27 | 14.1° | 180.0° |
| C24 | C25 | O26 | O27 | 178.5° | 180.0° |
| C25 | C24 | C23 | H46 | 1.9° | 0.0° |
| C24 | C25 | O26 | H47 | 178.5° | 179.9° |
| O27 | C25 | O26 | H47 | 0.0° | 0.1° |
| H42 | C20 | H43 | H41 | 120.0° | 120.0° |
| H44 | C21 | C22 | H45 | 0.1° | 0.1° |
| H30 | C3 | C4 | H32 | 58.3° | 63.4° |
| H30 | C3 | C4 | H33 | 177.6° | 56.8° |
| H31 | C3 | C4 | H32 | 61.6° | 56.8° |
| H31 | C3 | C4 | H33 | 57.7° | 177.0° |
| H34 | C6 | C7 | H37 | 63.1° | 177.0° |
| H34 | C6 | C7 | H36 | 56.7° | 56.9° |
| H35 | C6 | C7 | H37 | 56.2° | 56.9° |
| H35 | C6 | C7 | H36 | 176.0° | 63.2° |
