PQO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N05 | C04 | sing | 1.35Å | 1.45Å | |
| BR09 | C08 | sing | 1.89Å | 1.95Å | |
| N07 | C08 | sing | 1.34Å | 1.45Å | |
| N07 | C03 | sing | 1.37Å | 1.46Å | |
| C04 | C03 | sing | 1.47Å | 1.52Å | |
| C04 | O06 | doub | 1.22Å | 1.17Å | |
| C08 | C10 | doub | 1.36Å | 1.52Å | |
| C03 | C02 | doub | 1.37Å | 1.54Å | |
| C10 | C11 | sing | 1.41Å | 1.50Å | |
| C02 | C11 | sing | 1.47Å | 1.50Å | |
| C02 | O01 | sing | 1.36Å | 1.38Å | |
| C11 | O12 | doub | 1.22Å | 1.20Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| N05 | H052 | sing | 0.97Å | 1.00Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N05 | C04 | C03 | 118.3° | 119.9° |
| N05 | C04 | O06 | 119.7° | 120.0° |
| C04 | N05 | H052 | 120.0° | 120.0° |
| C04 | N05 | H051 | 120.0° | 120.0° |
| BR09 | C08 | N07 | 116.8° | 119.2° |
| BR09 | C08 | C10 | 123.2° | 119.2° |
| C08 | N07 | C03 | 120.0° | 122.1° |
| N07 | C08 | C10 | 120.0° | 121.6° |
| C08 | N07 | H071 | 120.0° | 118.9° |
| N07 | C03 | C04 | 112.0° | 120.0° |
| N07 | C03 | C02 | 121.5° | 120.2° |
| C03 | N07 | H071 | 120.0° | 119.0° |
| C03 | C04 | O06 | 122.0° | 120.1° |
| C04 | C03 | C02 | 126.5° | 119.8° |
| C08 | C10 | C11 | 121.6° | 119.5° |
| C08 | C10 | H101 | 119.2° | 120.2° |
| C03 | C02 | C11 | 119.2° | 118.4° |
| C03 | C02 | O01 | 120.8° | 120.8° |
| C10 | C11 | C02 | 117.7° | 118.2° |
| C10 | C11 | O12 | 119.4° | 120.9° |
| C11 | C10 | H101 | 119.2° | 120.3° |
| C11 | C02 | O01 | 120.0° | 120.8° |
| C02 | C11 | O12 | 122.9° | 120.9° |
| C02 | O01 | H1 | 109.5° | 114.0° |
| H052 | N05 | H051 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N05 | C04 | C03 | N07 | 9.7° | 0.0° |
| N05 | C04 | C03 | O06 | 178.4° | 179.9° |
| N05 | C04 | C03 | C02 | 168.7° | 180.0° |
| C04 | N05 | H052 | H051 | 180.0° | 180.0° |
| BR09 | C08 | N07 | C10 | 179.7° | 179.5° |
| BR09 | C08 | N07 | C03 | 179.7° | 179.8° |
| BR09 | C08 | C10 | C11 | 178.4° | 180.0° |
| BR09 | C08 | C10 | H101 | 1.6° | 0.5° |
| BR09 | C08 | N07 | H071 | 0.3° | 0.6° |
| C08 | N07 | C03 | H071 | 180.0° | 179.6° |
| C08 | N07 | C03 | C04 | 178.6° | 180.0° |
| C08 | N07 | C03 | C02 | 0.1° | 0.0° |
| N07 | C08 | C10 | C11 | 1.3° | 0.5° |
| N07 | C08 | C10 | H101 | 178.8° | 180.0° |
| N07 | C03 | C04 | C02 | 178.4° | 180.0° |
| N07 | C03 | C04 | O06 | 171.9° | 180.0° |
| C03 | N07 | C08 | C10 | 0.0° | 0.3° |
| N07 | C03 | C02 | C11 | 1.6° | 0.0° |
| N07 | C03 | C02 | O01 | 179.2° | 179.8° |
| C04 | C03 | C02 | C11 | 179.8° | 180.0° |
| C04 | C03 | C02 | O01 | 0.9° | 0.3° |
| C03 | C04 | N05 | H052 | 178.4° | 0.0° |
| C03 | C04 | N05 | H051 | 1.5° | 180.0° |
| C04 | C03 | N07 | H071 | 1.4° | 0.4° |
| O06 | C04 | C03 | C02 | 9.7° | 0.1° |
| O06 | C04 | N05 | H052 | 0.0° | 179.9° |
| O06 | C04 | N05 | H051 | 180.0° | 0.0° |
| C08 | C10 | C11 | H101 | 180.0° | 179.5° |
| C08 | C10 | C11 | C02 | 2.6° | 0.5° |
| C08 | C10 | C11 | O12 | 179.8° | 179.4° |
| C10 | C08 | N07 | H071 | 180.0° | 179.9° |
| C03 | C02 | C11 | C10 | 2.7° | 0.3° |
| C03 | C02 | C11 | O01 | 179.3° | 179.7° |
| C03 | C02 | C11 | O12 | 179.8° | 179.7° |
| C02 | C03 | N07 | H071 | 179.9° | 179.7° |
| C03 | C02 | O01 | H1 | 179.5° | 179.7° |
| C10 | C11 | C02 | O12 | 177.5° | 180.0° |
| C10 | C11 | C02 | O01 | 178.0° | 180.0° |
| C02 | C11 | C10 | H101 | 177.4° | 180.0° |
| C11 | C02 | O01 | H1 | 0.2° | 0.0° |
| O01 | C02 | C11 | O12 | 0.5° | 0.0° |
| O12 | C11 | C10 | H101 | 0.2° | 0.0° |
