XO9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.44Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.37Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | C09 | doub | 1.39Å | 1.49Å | Aromatic |
| C04 | N03 | sing | 1.38Å | 1.67Å | |
| C08 | C09 | sing | 1.38Å | 1.37Å | Aromatic |
| C09 | S10 | sing | 1.77Å | 1.65Å | |
| N03 | C02 | sing | 1.34Å | 1.51Å | |
| C02 | S10 | sing | 1.77Å | 1.63Å | |
| C02 | S01 | doub | 1.71Å | 1.60Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| N03 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C06 | C07 | 119.1° | 120.8° |
| C06 | C05 | C04 | 119.5° | 120.7° |
| C06 | C05 | H051 | 120.3° | 119.6° |
| C05 | C06 | H061 | 120.4° | 119.6° |
| C06 | C07 | C08 | 121.3° | 119.4° |
| C07 | C06 | H061 | 120.4° | 119.6° |
| C06 | C07 | H071 | 119.3° | 120.3° |
| C05 | C04 | C09 | 122.1° | 117.5° |
| C05 | C04 | N03 | 130.0° | 128.0° |
| C04 | C05 | H051 | 120.2° | 119.6° |
| C07 | C08 | C09 | 120.1° | 119.9° |
| C08 | C07 | H071 | 119.3° | 120.3° |
| C07 | C08 | H081 | 120.0° | 120.0° |
| C09 | C04 | N03 | 107.9° | 114.5° |
| C04 | C09 | C08 | 117.9° | 121.5° |
| C04 | C09 | S10 | 109.9° | 106.1° |
| C04 | N03 | C02 | 108.1° | 118.6° |
| C04 | N03 | H1 | 126.0° | 120.6° |
| C08 | C09 | S10 | 132.2° | 132.4° |
| C09 | C08 | H081 | 119.9° | 120.0° |
| C09 | S10 | C02 | 104.6° | 94.7° |
| N03 | C02 | S10 | 109.5° | 106.1° |
| N03 | C02 | S01 | 121.0° | 126.9° |
| C02 | N03 | H1 | 126.0° | 120.7° |
| S10 | C02 | S01 | 129.5° | 127.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.6° | 0.0° |
| C06 | C05 | C04 | C09 | 0.5° | 0.1° |
| C06 | C05 | C04 | N03 | 179.3° | 179.4° |
| C05 | C06 | C07 | H071 | 179.4° | 180.0° |
| C07 | C06 | C05 | C04 | 0.2° | 0.1° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.3° | 0.0° |
| C07 | C06 | C05 | H051 | 179.8° | 180.0° |
| C06 | C07 | C08 | H081 | 179.7° | 179.9° |
| C05 | C04 | C09 | N03 | 179.0° | 179.4° |
| C05 | C04 | C09 | C08 | 0.7° | 0.0° |
| C05 | C04 | C09 | S10 | 178.0° | 180.0° |
| C05 | C04 | N03 | C02 | 179.0° | 179.7° |
| C04 | C05 | C06 | H061 | 179.8° | 180.0° |
| C05 | C04 | N03 | H1 | 1.0° | 0.3° |
| C07 | C08 | C09 | C04 | 0.3° | 0.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | S10 | 178.0° | 180.0° |
| C08 | C07 | C06 | H061 | 179.4° | 180.0° |
| C04 | C09 | C08 | S10 | 178.3° | 180.0° |
| C09 | C04 | N03 | C02 | 0.1° | 0.4° |
| C04 | C09 | S10 | C02 | 1.8° | 0.4° |
| C09 | C04 | C05 | H051 | 179.5° | 180.0° |
| C04 | C09 | C08 | H081 | 179.7° | 180.0° |
| C09 | C04 | N03 | H1 | 179.9° | 179.7° |
| N03 | C04 | C09 | C08 | 179.8° | 179.5° |
| N03 | C04 | C09 | S10 | 1.1° | 0.5° |
| C04 | N03 | C02 | H1 | 180.0° | 180.0° |
| C04 | N03 | C02 | S10 | 1.2° | 0.0° |
| C04 | N03 | C02 | S01 | 178.8° | 179.7° |
| N03 | C04 | C05 | H051 | 0.7° | 0.7° |
| C08 | C09 | S10 | C02 | 179.8° | 179.5° |
| C09 | C08 | C07 | H071 | 179.7° | 180.0° |
| C09 | S10 | C02 | N03 | 1.8° | 0.3° |
| C09 | S10 | C02 | S01 | 178.2° | 180.0° |
| S10 | C09 | C08 | H081 | 2.0° | 0.1° |
| N03 | C02 | S10 | S01 | 179.9° | 179.8° |
| S10 | C02 | N03 | H1 | 178.8° | 180.0° |
| S01 | C02 | N03 | H1 | 1.2° | 0.2° |
| H051 | C05 | C06 | H061 | 0.2° | 0.1° |
| H061 | C06 | C07 | H071 | 0.6° | 0.1° |
| H071 | C07 | C08 | H081 | 0.3° | 0.0° |
