RXO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| O3 | C4 | sing | 1.36Å | 1.37Å | |
| C4 | C3 | doub | 1.39Å | 1.49Å | Aromatic |
| C1 | AS | sing | 1.99Å | 1.94Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | N1 | doub | 1.22Å | 1.23Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.48Å | 1.40Å | |
| N1 | O2 | sing | 1.22Å | 1.24Å | |
| AS | H1 | sing | 1.59Å | 1.52Å | |
| AS | H2 | sing | 1.59Å | 1.52Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O3 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 118.3° | 119.9° |
| C5 | C6 | C1 | 121.3° | 120.1° |
| C5 | C6 | H4 | 119.4° | 119.9° |
| C6 | C5 | H5 | 120.9° | 120.1° |
| C5 | C4 | O3 | 121.2° | 120.1° |
| C5 | C4 | C3 | 119.4° | 119.9° |
| C4 | C5 | H5 | 120.8° | 120.0° |
| C6 | C1 | AS | 120.2° | 119.9° |
| C6 | C1 | C2 | 122.3° | 120.1° |
| C1 | C6 | H4 | 119.3° | 120.0° |
| O3 | C4 | C3 | 119.4° | 120.1° |
| C4 | O3 | H6 | 109.5° | 114.0° |
| C4 | C3 | C2 | 120.4° | 120.0° |
| C4 | C3 | N1 | 119.7° | 120.0° |
| AS | C1 | C2 | 117.5° | 119.9° |
| C1 | AS | H1 | 109.5° | 109.5° |
| C1 | AS | H2 | 109.5° | 109.5° |
| C1 | C2 | C3 | 118.2° | 120.0° |
| C1 | C2 | H3 | 120.9° | 120.0° |
| O1 | N1 | C3 | 118.0° | 120.0° |
| O1 | N1 | O2 | 121.3° | 120.0° |
| C2 | C3 | N1 | 119.9° | 120.0° |
| C3 | C2 | H3 | 120.9° | 120.0° |
| C3 | N1 | O2 | 120.6° | 120.0° |
| H1 | AS | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | C1 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | O3 | 178.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.9° | 0.3° |
| C5 | C6 | C1 | AS | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 1.1° | 0.3° |
| C4 | C5 | C6 | C1 | 1.6° | 0.0° |
| C5 | C4 | O3 | C3 | 179.6° | 179.7° |
| C5 | C4 | C3 | C2 | 0.1° | 0.3° |
| C5 | C4 | C3 | N1 | 178.1° | 179.9° |
| C4 | C5 | C6 | H4 | 178.5° | 180.0° |
| C5 | C4 | O3 | H6 | 170.7° | 90.0° |
| C6 | C1 | AS | C2 | 178.9° | 179.7° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | AS | H1 | 180.0° | 90.3° |
| C6 | C1 | AS | H2 | 60.0° | 29.7° |
| C6 | C1 | C2 | H3 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 178.4° | 180.0° |
| O3 | C4 | C3 | C2 | 179.7° | 180.0° |
| O3 | C4 | C3 | N1 | 2.3° | 0.3° |
| O3 | C4 | C5 | H5 | 1.3° | 0.1° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C4 | C3 | N1 | O1 | 17.7° | 0.0° |
| C4 | C3 | C2 | N1 | 177.9° | 179.8° |
| C4 | C3 | N1 | O2 | 165.4° | 180.0° |
| C4 | C3 | C2 | H3 | 179.4° | 180.0° |
| C3 | C4 | C5 | H5 | 179.1° | 179.7° |
| C3 | C4 | O3 | H6 | 9.7° | 90.3° |
| AS | C1 | C2 | C3 | 178.9° | 180.0° |
| C1 | AS | H1 | H2 | 120.0° | 120.0° |
| AS | C1 | C2 | H3 | 1.1° | 0.0° |
| AS | C1 | C6 | H4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | N1 | 178.5° | 179.8° |
| C2 | C1 | AS | H1 | 1.1° | 90.0° |
| C2 | C1 | AS | H2 | 118.9° | 150.0° |
| C2 | C1 | C6 | H4 | 178.9° | 179.7° |
| O1 | N1 | C3 | C2 | 160.2° | 179.7° |
| O1 | N1 | C3 | O2 | 176.9° | 179.9° |
| C2 | C3 | N1 | O2 | 16.7° | 0.2° |
| N1 | C3 | C2 | H3 | 1.5° | 0.2° |
| H4 | C6 | C5 | H5 | 1.5° | 0.0° |
