PXJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.35Å | Aromatic |
| C2 | O27 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | O26 | sing | 1.36Å | 1.35Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C8 | sing | 1.48Å | 1.50Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | O9 | doub | 1.22Å | 1.22Å | |
| C8 | N10 | sing | 1.35Å | 1.34Å | |
| N10 | C11 | sing | 1.46Å | 1.44Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | N17 | sing | 1.46Å | 1.45Å | |
| N17 | C18 | sing | 1.35Å | 1.33Å | |
| C18 | O19 | doub | 1.22Å | 1.22Å | |
| C18 | C20 | sing | 1.48Å | 1.52Å | |
| C20 | C21 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | O28 | sing | 1.36Å | 1.36Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | O29 | sing | 1.36Å | 1.36Å | |
| C23 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å | |
| O27 | HO27 | sing | 0.97Å | 0.95Å | |
| O28 | HO28 | sing | 0.97Å | 0.95Å | |
| O29 | HO29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.3° | 120.3° |
| C1 | C2 | C3 | 119.3° | 120.0° |
| C1 | C2 | O27 | 123.7° | 120.0° |
| C2 | C1 | H1 | 119.4° | 119.8° |
| C1 | C6 | C5 | 119.4° | 120.3° |
| C6 | C1 | H1 | 119.3° | 119.9° |
| C1 | C6 | H6 | 120.3° | 119.8° |
| C3 | C2 | O27 | 117.1° | 120.0° |
| C2 | C3 | C4 | 120.7° | 119.7° |
| C2 | C3 | O26 | 115.0° | 120.2° |
| C2 | O27 | HO27 | 109.5° | 114.0° |
| C4 | C3 | O26 | 124.3° | 120.1° |
| C3 | C4 | C5 | 119.9° | 119.7° |
| C3 | C4 | C8 | 120.1° | 120.2° |
| C3 | O26 | HO26 | 109.5° | 114.0° |
| C5 | C4 | C8 | 119.8° | 120.1° |
| C4 | C5 | C6 | 119.3° | 120.0° |
| C4 | C5 | H5 | 120.3° | 120.0° |
| C4 | C8 | O9 | 122.1° | 120.0° |
| C4 | C8 | N10 | 115.7° | 120.0° |
| C6 | C5 | H5 | 120.4° | 120.0° |
| C5 | C6 | H6 | 120.3° | 119.8° |
| O9 | C8 | N10 | 122.0° | 119.9° |
| C8 | N10 | C11 | 122.3° | 120.1° |
| C8 | N10 | HN10 | 118.9° | 120.0° |
| N10 | C11 | C12 | 114.9° | 109.5° |
| C11 | N10 | HN10 | 118.8° | 119.9° |
| N10 | C11 | H11 | 108.1° | 109.5° |
| N10 | C11 | H11A | 108.1° | 109.4° |
| C11 | C12 | C13 | 115.0° | 109.5° |
| C12 | C11 | H11 | 108.1° | 109.5° |
| C12 | C11 | H11A | 108.1° | 109.5° |
| C11 | C12 | H12 | 108.1° | 109.5° |
| C11 | C12 | H12A | 108.1° | 109.5° |
| C12 | C13 | C14 | 111.7° | 109.5° |
| C13 | C12 | H12 | 108.1° | 109.4° |
| C13 | C12 | H12A | 108.1° | 109.5° |
| C12 | C13 | H13 | 108.9° | 109.4° |
| C12 | C13 | H13A | 108.9° | 109.5° |
| C13 | C14 | C15 | 111.5° | 109.5° |
| C14 | C13 | H13 | 108.9° | 109.5° |
| C14 | C13 | H13A | 108.9° | 109.5° |
| C13 | C14 | H14 | 109.0° | 109.5° |
| C13 | C14 | H14A | 109.0° | 109.5° |
| C14 | C15 | C16 | 112.4° | 109.5° |
| C15 | C14 | H14 | 108.9° | 109.5° |
| C15 | C14 | H14A | 108.9° | 109.5° |
| C14 | C15 | H15 | 108.7° | 109.5° |
| C14 | C15 | H15A | 108.7° | 109.4° |
| C15 | C16 | N17 | 107.1° | 109.5° |
| C16 | C15 | H15 | 108.7° | 109.5° |
| C16 | C15 | H15A | 108.7° | 109.4° |
| C15 | C16 | H16 | 110.1° | 109.4° |
| C15 | C16 | H16A | 110.1° | 109.5° |
| C16 | N17 | C18 | 124.5° | 120.1° |
| N17 | C16 | H16 | 110.1° | 109.5° |
| N17 | C16 | H16A | 110.1° | 109.5° |
| C16 | N17 | HN17 | 117.8° | 119.9° |
| N17 | C18 | O19 | 120.1° | 119.9° |
| N17 | C18 | C20 | 119.8° | 120.0° |
| C18 | N17 | HN17 | 117.7° | 120.0° |
| O19 | C18 | C20 | 120.0° | 120.0° |
| C18 | C20 | C21 | 122.3° | 120.2° |
| C18 | C20 | C25 | 118.4° | 120.1° |
| C21 | C20 | C25 | 119.2° | 119.7° |
| C20 | C21 | C22 | 121.2° | 119.7° |
| C20 | C21 | O28 | 123.1° | 120.1° |
| C20 | C25 | C24 | 120.2° | 120.0° |
| C20 | C25 | H25 | 119.9° | 120.0° |
| C22 | C21 | O28 | 115.7° | 120.2° |
| C21 | C22 | C23 | 119.3° | 120.0° |
| C21 | C22 | O29 | 119.7° | 120.0° |
| C21 | O28 | HO28 | 109.5° | 114.0° |
| C23 | C22 | O29 | 121.0° | 120.0° |
| C22 | C23 | C24 | 120.2° | 120.3° |
| C22 | C23 | H23 | 119.8° | 119.8° |
| C22 | O29 | HO29 | 109.5° | 114.0° |
| C23 | C24 | C25 | 119.8° | 120.4° |
| C24 | C23 | H23 | 119.9° | 119.9° |
| C23 | C24 | H24 | 120.1° | 119.8° |
| C25 | C24 | H24 | 120.1° | 119.8° |
| C24 | C25 | H25 | 119.9° | 120.0° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.4° | 109.4° |
| H14 | C14 | H14A | 109.5° | 109.4° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | O27 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C1 | C2 | C3 | O26 | 178.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C1 | C2 | O27 | HO27 | 180.0° | 90.0° |
| C6 | C1 | C2 | C3 | 1.5° | 0.0° |
| C6 | C1 | C2 | O27 | 178.6° | 179.9° |
| C1 | C6 | C5 | C4 | 1.7° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 178.3° | 180.0° |
| C2 | C3 | C4 | O26 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | C8 | 175.4° | 180.0° |
| C3 | C2 | C1 | H1 | 178.4° | 179.8° |
| C2 | C3 | O26 | HO26 | 180.0° | 89.9° |
| C3 | C2 | O27 | HO27 | 0.1° | 90.0° |
| O27 | C2 | C3 | C4 | 178.8° | 179.9° |
| O27 | C2 | C3 | O26 | 1.2° | 0.0° |
| O27 | C2 | C1 | H1 | 1.5° | 0.3° |
| C3 | C4 | C5 | C8 | 175.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.9° | 0.0° |
| C3 | C4 | C8 | O9 | 176.0° | 0.0° |
| C3 | C4 | C8 | N10 | 8.9° | 180.0° |
| C3 | C4 | C5 | H5 | 178.1° | 180.0° |
| C4 | C3 | O26 | HO26 | 0.0° | 90.1° |
| O26 | C3 | C4 | C5 | 179.6° | 180.0° |
| O26 | C3 | C4 | C8 | 4.6° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C8 | O9 | 9.0° | 180.0° |
| C5 | C4 | C8 | N10 | 166.0° | 0.0° |
| C4 | C5 | C6 | H6 | 178.3° | 180.0° |
| C8 | C4 | C5 | C6 | 176.9° | 180.0° |
| C4 | C8 | O9 | N10 | 174.7° | 180.0° |
| C4 | C8 | N10 | C11 | 171.4° | 180.0° |
| C8 | C4 | C5 | H5 | 3.1° | 0.0° |
| C4 | C8 | N10 | HN10 | 8.7° | 0.0° |
| C5 | C6 | C1 | H1 | 180.0° | 179.8° |
| O9 | C8 | N10 | C11 | 13.6° | 0.0° |
| O9 | C8 | N10 | HN10 | 166.4° | 180.0° |
| C8 | N10 | C11 | HN10 | 180.0° | 180.0° |
| C8 | N10 | C11 | C12 | 141.0° | 180.0° |
| C8 | N10 | C11 | H11 | 98.2° | 60.0° |
| C8 | N10 | C11 | H11A | 20.2° | 60.0° |
| N10 | C11 | C12 | H11 | 120.8° | 120.1° |
| N10 | C11 | C12 | H11A | 120.8° | 120.0° |
| N10 | C11 | C12 | C13 | 39.3° | 180.0° |
| N10 | C11 | H11 | H11A | 117.5° | 120.0° |
| N10 | C11 | C12 | H12 | 160.1° | 60.0° |
| N10 | C11 | C12 | H12A | 81.5° | 60.0° |
| C11 | C12 | C13 | H12 | 120.8° | 120.0° |
| C11 | C12 | C13 | H12A | 120.8° | 120.0° |
| C11 | C12 | C13 | C14 | 147.2° | 180.0° |
| C12 | C11 | N10 | HN10 | 39.0° | 0.0° |
| C12 | C11 | H11 | H11A | 117.5° | 120.0° |
| C11 | C12 | H12 | H12A | 117.5° | 120.0° |
| C11 | C12 | C13 | H13 | 26.8° | 60.0° |
| C11 | C12 | C13 | H13A | 92.5° | 59.9° |
| C12 | C13 | C14 | H13 | 120.4° | 120.0° |
| C12 | C13 | C14 | H13A | 120.3° | 120.1° |
| C12 | C13 | C14 | C15 | 97.3° | 180.0° |
| C13 | C12 | C11 | H11 | 81.5° | 60.0° |
| C13 | C12 | C11 | H11A | 160.1° | 60.0° |
| C13 | C12 | H12 | H12A | 117.5° | 120.0° |
| C12 | C13 | H13 | H13A | 119.0° | 120.0° |
| C12 | C13 | C14 | H14 | 142.4° | 60.0° |
| C12 | C13 | C14 | H14A | 23.0° | 59.9° |
| C13 | C14 | C15 | H14 | 120.3° | 120.1° |
| C13 | C14 | C15 | H14A | 120.3° | 120.0° |
| C13 | C14 | C15 | C16 | 125.7° | 180.0° |
| C14 | C13 | C12 | H12 | 92.0° | 60.0° |
| C14 | C13 | C12 | H12A | 26.4° | 60.0° |
| C14 | C13 | H13 | H13A | 119.0° | 120.0° |
| C13 | C14 | H14 | H14A | 119.1° | 120.0° |
| C13 | C14 | C15 | H15 | 113.9° | 60.0° |
| C13 | C14 | C15 | H15A | 5.3° | 60.0° |
| C14 | C15 | C16 | H15 | 120.4° | 120.0° |
| C14 | C15 | C16 | H15A | 120.5° | 120.0° |
| C14 | C15 | C16 | N17 | 98.6° | 180.0° |
| C15 | C14 | C13 | H13 | 23.1° | 60.0° |
| C15 | C14 | C13 | H13A | 142.4° | 60.0° |
| C15 | C14 | H14 | H14A | 119.1° | 120.0° |
| C14 | C15 | H15 | H15A | 118.7° | 120.0° |
| C14 | C15 | C16 | H16 | 21.0° | 59.9° |
| C14 | C15 | C16 | H16A | 141.8° | 60.0° |
| C15 | C16 | N17 | H16 | 119.6° | 120.0° |
| C15 | C16 | N17 | H16A | 119.6° | 120.1° |
| C15 | C16 | N17 | C18 | 177.5° | 180.0° |
| C16 | C15 | C14 | H14 | 5.4° | 59.9° |
| C16 | C15 | C14 | H14A | 114.0° | 60.0° |
| C16 | C15 | H15 | H15A | 118.7° | 120.0° |
| C15 | C16 | H16 | H16A | 121.1° | 120.0° |
| C15 | C16 | N17 | HN17 | 2.5° | 0.0° |
| C16 | N17 | C18 | HN17 | 180.0° | 180.0° |
| C16 | N17 | C18 | O19 | 0.1° | 0.0° |
| C16 | N17 | C18 | C20 | 178.9° | 180.0° |
| N17 | C16 | C15 | H15 | 141.0° | 60.0° |
| N17 | C16 | C15 | H15A | 21.9° | 60.0° |
| N17 | C16 | H16 | H16A | 121.1° | 120.0° |
| N17 | C18 | O19 | C20 | 178.8° | 180.0° |
| N17 | C18 | C20 | C21 | 6.4° | 180.0° |
| N17 | C18 | C20 | C25 | 174.2° | 0.3° |
| C18 | N17 | C16 | H16 | 62.9° | 60.0° |
| C18 | N17 | C16 | H16A | 57.9° | 59.9° |
| O19 | C18 | C20 | C21 | 172.4° | 0.0° |
| O19 | C18 | C20 | C25 | 7.0° | 179.7° |
| O19 | C18 | N17 | HN17 | 179.9° | 180.0° |
| C18 | C20 | C21 | C25 | 179.4° | 179.7° |
| C18 | C20 | C21 | C22 | 178.9° | 179.9° |
| C18 | C20 | C21 | O28 | 0.5° | 0.1° |
| C18 | C20 | C25 | C24 | 178.7° | 179.8° |
| C20 | C18 | N17 | HN17 | 1.2° | 0.0° |
| C18 | C20 | C25 | H25 | 1.3° | 0.0° |
| C20 | C21 | C22 | O28 | 178.5° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C20 | C21 | C22 | O29 | 178.3° | 179.9° |
| C21 | C20 | C25 | C24 | 0.8° | 0.6° |
| C21 | C20 | C25 | H25 | 179.2° | 179.7° |
| C20 | C21 | O28 | HO28 | 180.0° | 90.0° |
| C25 | C20 | C21 | C22 | 0.5° | 0.3° |
| C25 | C20 | C21 | O28 | 178.9° | 179.7° |
| C20 | C25 | C24 | C23 | 0.7° | 0.6° |
| C20 | C25 | C24 | H25 | 180.0° | 179.7° |
| C20 | C25 | C24 | H24 | 179.3° | 179.7° |
| C21 | C22 | C23 | O29 | 178.5° | 179.9° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C21 | C22 | C23 | H23 | 179.9° | 179.9° |
| C22 | C21 | O28 | HO28 | 1.5° | 90.0° |
| C21 | C22 | O29 | HO29 | 180.0° | 90.0° |
| O28 | C21 | C22 | C23 | 178.7° | 180.0° |
| O28 | C21 | C22 | O29 | 0.2° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.4° | 0.3° |
| C22 | C23 | C24 | H24 | 179.6° | 180.0° |
| C23 | C22 | O29 | HO29 | 1.5° | 90.0° |
| O29 | C22 | C23 | C24 | 178.3° | 179.9° |
| O29 | C22 | C23 | H23 | 1.6° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.7° |
| C23 | C24 | C25 | H25 | 179.3° | 179.7° |
| C25 | C24 | C23 | H23 | 179.6° | 179.8° |
| H1 | C1 | C6 | H6 | 0.0° | 0.2° |
| H5 | C5 | C6 | H6 | 1.7° | 0.1° |
| HN10 | N10 | C11 | H11 | 81.8° | 120.0° |
| HN10 | N10 | C11 | H11A | 159.8° | 120.0° |
| H11 | C11 | C12 | H12 | 39.3° | 179.9° |
| H11 | C11 | C12 | H12A | 157.7° | 60.1° |
| H11A | C11 | C12 | H12 | 79.1° | 60.0° |
| H11A | C11 | C12 | H12A | 39.3° | 180.0° |
| H12 | C12 | C13 | H13 | 147.6° | 180.0° |
| H12 | C12 | C13 | H13A | 28.3° | 60.0° |
| H12A | C12 | C13 | H13 | 94.0° | 60.0° |
| H12A | C12 | C13 | H13A | 146.7° | 180.0° |
| H13 | C13 | C14 | H14 | 97.2° | 180.0° |
| H13 | C13 | C14 | H14A | 143.4° | 60.1° |
| H13A | C13 | C14 | H14 | 22.1° | 60.1° |
| H13A | C13 | C14 | H14A | 97.3° | 180.0° |
| H14 | C14 | C15 | H15 | 125.8° | 180.0° |
| H14 | C14 | C15 | H15A | 115.0° | 60.0° |
| H14A | C14 | C15 | H15 | 6.4° | 60.0° |
| H14A | C14 | C15 | H15A | 125.6° | 179.9° |
| H15 | C15 | C16 | H16 | 99.4° | 180.0° |
| H15 | C15 | C16 | H16A | 21.3° | 60.0° |
| H15A | C15 | C16 | H16 | 141.5° | 60.0° |
| H15A | C15 | C16 | H16A | 97.8° | 179.9° |
| H16 | C16 | N17 | HN17 | 117.1° | 120.0° |
| H16A | C16 | N17 | HN17 | 122.1° | 120.0° |
| H23 | C23 | C24 | H24 | 0.4° | 0.0° |
| H24 | C24 | C25 | H25 | 0.7° | 0.0° |
