A1JX9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | O4 | sing | 1.43Å | 1.46Å | |
| O4 | C6 | sing | 1.36Å | 1.41Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.43Å | |
| C4 | O3 | sing | 1.36Å | 1.41Å | |
| O1 | P1 | doub | 1.48Å | 1.55Å | |
| C2 | C1 | doub | 1.33Å | 1.37Å | |
| O3 | P1 | sing | 1.61Å | 1.60Å | |
| C1 | P1 | sing | 1.82Å | 1.73Å | |
| P1 | O2 | sing | 1.61Å | 1.49Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | O4 | C6 | 122.2° | 117.0° |
| O4 | C9 | H6 | 109.5° | 109.4° |
| O4 | C9 | H7 | 109.4° | 109.5° |
| O4 | C9 | H8 | 109.5° | 109.4° |
| O4 | C6 | C7 | 119.3° | 120.0° |
| O4 | C6 | C5 | 121.4° | 120.0° |
| C6 | C7 | C8 | 119.5° | 120.0° |
| C7 | C6 | C5 | 119.3° | 120.0° |
| C6 | C7 | H11 | 120.2° | 120.0° |
| C7 | C8 | C3 | 121.1° | 120.6° |
| C7 | C8 | H10 | 119.4° | 119.7° |
| C8 | C7 | H11 | 120.3° | 120.0° |
| C6 | C5 | C4 | 121.3° | 120.6° |
| C6 | C5 | H5 | 119.3° | 119.7° |
| C8 | C3 | C4 | 119.8° | 119.3° |
| C8 | C3 | C2 | 121.8° | 117.1° |
| C3 | C8 | H10 | 119.4° | 119.7° |
| C5 | C4 | C3 | 119.0° | 119.6° |
| C5 | C4 | O3 | 118.6° | 116.8° |
| C4 | C5 | H5 | 119.4° | 119.7° |
| C4 | C3 | C2 | 118.4° | 123.6° |
| C3 | C4 | O3 | 122.4° | 123.6° |
| C3 | C2 | C1 | 125.4° | 120.4° |
| C3 | C2 | H3 | 117.3° | 119.8° |
| C4 | O3 | P1 | 124.5° | 113.9° |
| O1 | P1 | O3 | 102.8° | 110.2° |
| O1 | P1 | C1 | 114.0° | 110.0° |
| O1 | P1 | O2 | 111.3° | 110.1° |
| C2 | C1 | P1 | 119.4° | 116.1° |
| C2 | C1 | H1 | 120.3° | 121.9° |
| C1 | C2 | H3 | 117.3° | 119.8° |
| O3 | P1 | C1 | 105.0° | 106.6° |
| O3 | P1 | O2 | 110.8° | 109.8° |
| C1 | P1 | O2 | 112.3° | 110.0° |
| P1 | C1 | H1 | 120.3° | 121.9° |
| P1 | O2 | H9 | 109.5° | 114.0° |
| H6 | C9 | H7 | 109.4° | 109.5° |
| H6 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | O4 | C6 | C7 | 41.0° | 0.0° |
| C9 | O4 | C6 | C5 | 139.2° | 180.0° |
| O4 | C9 | H6 | H7 | 120.0° | 120.1° |
| O4 | C9 | H6 | H8 | 120.0° | 119.9° |
| O4 | C9 | H7 | H8 | 120.0° | 120.0° |
| O4 | C6 | C7 | C5 | 179.9° | 179.9° |
| O4 | C6 | C7 | C8 | 179.5° | 179.9° |
| O4 | C6 | C5 | C4 | 179.3° | 180.0° |
| O4 | C6 | C5 | H5 | 0.7° | 0.1° |
| C6 | O4 | C9 | H6 | 180.0° | 60.0° |
| C6 | O4 | C9 | H7 | 60.0° | 180.0° |
| C6 | O4 | C9 | H8 | 60.0° | 60.0° |
| O4 | C6 | C7 | H11 | 0.5° | 0.0° |
| C6 | C7 | C8 | H11 | 180.0° | 179.9° |
| C6 | C7 | C8 | C3 | 0.5° | 0.0° |
| C7 | C6 | C5 | C4 | 0.9° | 0.1° |
| C7 | C6 | C5 | H5 | 179.1° | 180.0° |
| C6 | C7 | C8 | H10 | 179.5° | 180.0° |
| C8 | C7 | C6 | C5 | 0.7° | 0.1° |
| C7 | C8 | C3 | H10 | 180.0° | 180.0° |
| C7 | C8 | C3 | C4 | 0.6° | 0.2° |
| C7 | C8 | C3 | C2 | 178.8° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.9° | 0.2° |
| C6 | C5 | C4 | O3 | 177.2° | 179.8° |
| C5 | C6 | C7 | H11 | 179.3° | 179.9° |
| C8 | C3 | C4 | C5 | 0.7° | 0.3° |
| C8 | C3 | C4 | C2 | 178.3° | 179.9° |
| C8 | C3 | C4 | O3 | 177.3° | 179.6° |
| C8 | C3 | C2 | C1 | 162.4° | 162.1° |
| C8 | C3 | C2 | H3 | 17.6° | 18.0° |
| C3 | C8 | C7 | H11 | 179.5° | 179.9° |
| C5 | C4 | C3 | O3 | 178.0° | 179.9° |
| C5 | C4 | C3 | C2 | 179.0° | 179.6° |
| C5 | C4 | O3 | P1 | 163.1° | 146.2° |
| C4 | C3 | C2 | C1 | 19.4° | 17.8° |
| C3 | C4 | O3 | P1 | 18.9° | 33.9° |
| C4 | C3 | C2 | H3 | 160.6° | 162.0° |
| C3 | C4 | C5 | H5 | 179.1° | 179.8° |
| C4 | C3 | C8 | H10 | 179.4° | 179.8° |
| C2 | C3 | C4 | O3 | 1.0° | 0.5° |
| C3 | C2 | C1 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | P1 | 20.1° | 0.5° |
| C3 | C2 | C1 | H1 | 159.9° | 179.2° |
| C2 | C3 | C8 | H10 | 1.2° | 0.3° |
| C4 | O3 | P1 | O1 | 103.8° | 163.0° |
| C4 | O3 | P1 | C1 | 15.7° | 43.6° |
| C4 | O3 | P1 | O2 | 137.3° | 75.5° |
| O3 | C4 | C5 | H5 | 2.8° | 0.3° |
| O1 | P1 | C1 | C2 | 114.4° | 147.4° |
| O1 | P1 | O3 | C1 | 119.5° | 119.4° |
| O1 | P1 | O3 | O2 | 118.9° | 121.5° |
| O1 | P1 | C1 | O2 | 127.7° | 121.5° |
| O1 | P1 | C1 | H1 | 65.6° | 32.9° |
| O1 | P1 | O2 | H9 | 0.0° | 58.6° |
| C2 | C1 | P1 | O3 | 2.7° | 27.9° |
| C2 | C1 | P1 | H1 | 180.0° | 179.7° |
| C2 | C1 | P1 | O2 | 117.9° | 91.1° |
| O3 | P1 | C1 | O2 | 120.5° | 119.0° |
| O3 | P1 | C1 | H1 | 177.3° | 152.4° |
| O3 | P1 | O2 | H9 | 113.7° | 62.9° |
| P1 | C1 | C2 | H3 | 159.9° | 179.3° |
| C1 | P1 | O2 | H9 | 129.1° | 179.9° |
| O2 | P1 | C1 | H1 | 62.1° | 88.6° |
| H1 | C1 | C2 | H3 | 20.1° | 1.0° |
| H6 | C9 | H7 | H8 | 120.0° | 120.0° |
| H10 | C8 | C7 | H11 | 0.5° | 0.0° |
