WTQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.36Å | 1.44Å | |
| C03 | C02 | doub | 1.39Å | 1.42Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| O07 | C06 | sing | 1.36Å | 1.43Å | |
| N08 | C06 | doub | 1.32Å | 1.36Å | Aromatic |
| C02 | N08 | sing | 1.32Å | 1.38Å | Aromatic |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O07 | H071 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 118.5° | 119.6° |
| O01 | C02 | N08 | 122.8° | 119.7° |
| C02 | O01 | H011 | 109.5° | 114.1° |
| C02 | C03 | C04 | 121.2° | 119.2° |
| C03 | C02 | N08 | 118.7° | 120.7° |
| C02 | C03 | H031 | 119.4° | 120.4° |
| C03 | C04 | C05 | 116.4° | 118.5° |
| C04 | C03 | H031 | 119.4° | 120.4° |
| C03 | C04 | H041 | 121.8° | 120.7° |
| C04 | C05 | C06 | 123.6° | 119.2° |
| C05 | C04 | H041 | 121.8° | 120.7° |
| C04 | C05 | H051 | 118.2° | 120.4° |
| C05 | C06 | O07 | 119.3° | 119.6° |
| C05 | C06 | N08 | 117.1° | 120.7° |
| C06 | C05 | H051 | 118.2° | 120.4° |
| O07 | C06 | N08 | 123.5° | 119.7° |
| C06 | O07 | H071 | 109.5° | 114.0° |
| C06 | N08 | C02 | 123.0° | 121.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | N08 | 178.8° | 179.6° |
| O01 | C02 | C03 | C04 | 178.8° | 180.0° |
| O01 | C02 | N08 | C06 | 179.1° | 179.8° |
| O01 | C02 | C03 | H031 | 1.2° | 0.1° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C03 | C02 | N08 | C06 | 0.4° | 0.6° |
| C02 | C03 | C04 | H041 | 180.0° | 180.0° |
| C03 | C02 | O01 | H011 | 178.7° | 89.7° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.0° |
| C04 | C03 | C02 | N08 | 0.0° | 0.3° |
| C03 | C04 | C05 | H051 | 179.6° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | O07 | 178.9° | 179.9° |
| C04 | C05 | C06 | N08 | 0.8° | 0.2° |
| C05 | C04 | C03 | H031 | 180.0° | 179.9° |
| C05 | C06 | O07 | N08 | 179.6° | 179.8° |
| C05 | C06 | N08 | C02 | 0.7° | 0.5° |
| C06 | C05 | C04 | H041 | 179.6° | 180.0° |
| C05 | C06 | O07 | H071 | 179.7° | 90.0° |
| O07 | C06 | N08 | C02 | 178.9° | 179.6° |
| O07 | C06 | C05 | H051 | 1.1° | 0.1° |
| N08 | C06 | C05 | H051 | 179.2° | 179.7° |
| N08 | C06 | O07 | H071 | 0.0° | 89.8° |
| N08 | C02 | C03 | H031 | 180.0° | 179.8° |
| N08 | C02 | O01 | H011 | 0.0° | 89.9° |
| H031 | C03 | C04 | H041 | 0.0° | 0.0° |
| H041 | C04 | C05 | H051 | 0.4° | 0.0° |
