L3S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | N09 | sing | 1.22Å | 1.18Å | |
| O10 | N09 | doub | 1.22Å | 1.40Å | |
| N09 | C08 | sing | 1.48Å | 1.45Å | |
| O01 | C02 | sing | 1.36Å | 1.40Å | |
| C08 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.52Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H053 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | N09 | O10 | 121.1° | 119.9° |
| O11 | N09 | C08 | 120.5° | 120.0° |
| O10 | N09 | C08 | 118.4° | 120.1° |
| N09 | C08 | C02 | 120.7° | 120.1° |
| N09 | C08 | C07 | 118.6° | 120.0° |
| O01 | C02 | C08 | 121.4° | 120.0° |
| O01 | C02 | C03 | 119.6° | 120.1° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C02 | C08 | C07 | 120.8° | 120.0° |
| C08 | C02 | C03 | 119.0° | 119.9° |
| C08 | C07 | C06 | 120.0° | 120.0° |
| C08 | C07 | H071 | 120.0° | 120.0° |
| C02 | C03 | C04 | 120.2° | 120.0° |
| C02 | C03 | H031 | 119.9° | 120.0° |
| C07 | C06 | C04 | 119.2° | 120.1° |
| C07 | C06 | H061 | 120.4° | 119.9° |
| C06 | C07 | H071 | 120.0° | 120.0° |
| C03 | C04 | C06 | 120.9° | 120.0° |
| C03 | C04 | C05 | 118.4° | 120.0° |
| C04 | C03 | H031 | 119.9° | 120.0° |
| C06 | C04 | C05 | 120.7° | 120.0° |
| C04 | C06 | H061 | 120.4° | 119.9° |
| C04 | C05 | H052 | 109.5° | 109.5° |
| C04 | C05 | H051 | 109.5° | 109.4° |
| C04 | C05 | H053 | 109.5° | 109.4° |
| H052 | C05 | H051 | 109.4° | 109.5° |
| H052 | C05 | H053 | 109.5° | 109.5° |
| H051 | C05 | H053 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | N09 | O10 | C08 | 179.6° | 180.0° |
| O11 | N09 | C08 | C02 | 23.3° | 0.0° |
| O11 | N09 | C08 | C07 | 156.4° | 180.0° |
| O10 | N09 | C08 | C02 | 157.1° | 180.0° |
| O10 | N09 | C08 | C07 | 23.3° | 0.0° |
| N09 | C08 | C02 | O01 | 0.2° | 0.3° |
| N09 | C08 | C02 | C07 | 179.6° | 180.0° |
| N09 | C08 | C02 | C03 | 179.7° | 180.0° |
| N09 | C08 | C07 | C06 | 179.9° | 180.0° |
| N09 | C08 | C07 | H071 | 0.1° | 0.0° |
| O01 | C02 | C08 | C03 | 179.5° | 179.7° |
| O01 | C02 | C08 | C07 | 179.8° | 179.7° |
| O01 | C02 | C03 | C04 | 179.8° | 179.7° |
| O01 | C02 | C03 | H031 | 0.2° | 0.2° |
| C02 | C08 | C07 | C06 | 0.2° | 0.1° |
| C08 | C02 | C03 | C04 | 0.7° | 0.0° |
| C08 | C02 | C03 | H031 | 179.3° | 180.0° |
| C02 | C08 | C07 | H071 | 179.8° | 180.0° |
| C08 | C02 | O01 | H011 | 9.1° | 90.3° |
| C07 | C08 | C02 | C03 | 0.6° | 0.0° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C04 | 0.2° | 0.1° |
| C08 | C07 | C06 | H061 | 179.8° | 180.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C06 | 0.3° | 0.0° |
| C02 | C03 | C04 | C05 | 179.7° | 180.0° |
| C03 | C02 | O01 | H011 | 171.4° | 89.9° |
| C07 | C06 | C04 | C03 | 0.1° | 0.1° |
| C07 | C06 | C04 | H061 | 180.0° | 179.9° |
| C07 | C06 | C04 | C05 | 179.9° | 180.0° |
| C03 | C04 | C06 | C05 | 180.0° | 179.9° |
| C03 | C04 | C05 | H052 | 90.0° | 89.9° |
| C03 | C04 | C05 | H051 | 150.0° | 150.0° |
| C03 | C04 | C05 | H053 | 30.0° | 30.1° |
| C03 | C04 | C06 | H061 | 179.9° | 180.0° |
| C06 | C04 | C03 | H031 | 179.7° | 179.9° |
| C06 | C04 | C05 | H052 | 90.0° | 90.0° |
| C06 | C04 | C05 | H051 | 30.0° | 30.1° |
| C06 | C04 | C05 | H053 | 150.0° | 150.0° |
| C04 | C06 | C07 | H071 | 179.8° | 179.9° |
| C05 | C04 | C03 | H031 | 0.3° | 0.0° |
| C04 | C05 | H052 | H051 | 120.0° | 120.0° |
| C04 | C05 | H052 | H053 | 120.0° | 120.0° |
| C04 | C05 | H051 | H053 | 120.0° | 119.9° |
| C05 | C04 | C06 | H061 | 0.1° | 0.1° |
| H052 | C05 | H051 | H053 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 0.2° | 0.0° |
