QDD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OD1 | CG | doub | 1.21Å | 1.25Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| N | C2 | sing | 1.39Å | 1.37Å | |
| OD2 | CG | sing | 1.34Å | 1.25Å | |
| C4 | C5 | sing | 1.36Å | 1.40Å | Aromatic |
| C2 | C7 | doub | 1.42Å | 1.41Å | Aromatic |
| CG | CB | sing | 1.51Å | 1.47Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.42Å | 1.39Å | Aromatic |
| C7 | N11 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| N11 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C | sing | 1.48Å | 1.41Å | |
| C8 | C9 | doub | 1.36Å | 1.40Å | Aromatic |
| C8 | CB | sing | 1.51Å | 1.41Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| OD2 | H1 | sing | 0.97Å | 0.95Å | |
| CB | H5 | sing | 1.09Å | 1.10Å | |
| CB | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C | OXT | sing | 1.35Å | 63.59Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OD1 | CG | OD2 | 127.9° | 120.0° |
| OD1 | CG | CB | 117.0° | 120.0° |
| C4 | C3 | C2 | 118.6° | 120.9° |
| C3 | C4 | C5 | 121.2° | 121.0° |
| C3 | C4 | H7 | 119.4° | 119.5° |
| C4 | C3 | H8 | 120.7° | 119.5° |
| C3 | C2 | N | 125.9° | 120.3° |
| C3 | C2 | C7 | 119.9° | 119.4° |
| C2 | C3 | H8 | 120.7° | 119.6° |
| N | C2 | C7 | 114.1° | 120.3° |
| C2 | N | H | 109.5° | 120.0° |
| C2 | N | H2 | 109.4° | 120.0° |
| OD2 | CG | CB | 114.9° | 120.0° |
| CG | OD2 | H1 | 109.5° | 117.0° |
| C4 | C5 | C6 | 121.2° | 120.0° |
| C4 | C5 | H6 | 119.4° | 120.0° |
| C5 | C4 | H7 | 119.4° | 119.5° |
| C2 | C7 | C6 | 121.4° | 119.0° |
| C2 | C7 | N11 | 118.8° | 120.9° |
| CG | CB | C8 | 108.3° | 109.4° |
| CG | CB | H5 | 109.8° | 109.5° |
| CG | CB | H3 | 109.8° | 109.5° |
| C5 | C6 | C7 | 117.7° | 119.7° |
| C5 | C6 | C8 | 124.1° | 121.2° |
| C6 | C5 | H6 | 119.4° | 120.0° |
| C6 | C7 | N11 | 119.8° | 120.1° |
| C7 | C6 | C8 | 118.2° | 119.1° |
| C7 | N11 | C10 | 124.1° | 121.3° |
| C6 | C8 | C9 | 118.8° | 118.3° |
| C6 | C8 | CB | 125.0° | 120.9° |
| N11 | C10 | C9 | 117.7° | 121.5° |
| N11 | C10 | C | 120.3° | 119.2° |
| C9 | C10 | C | 121.9° | 119.2° |
| C10 | C9 | C8 | 121.3° | 119.7° |
| C10 | C9 | H4 | 119.4° | 120.1° |
| C10 | C | O | 121.2° | 120.0° |
| C10 | C | OXT | 45.4° | 120.0° |
| C9 | C8 | CB | 116.0° | 120.9° |
| C8 | C9 | H4 | 119.4° | 120.1° |
| C8 | CB | H5 | 109.8° | 109.5° |
| C8 | CB | H3 | 109.8° | 109.5° |
| O | C | OXT | 163.1° | 120.0° |
| H5 | CB | H3 | 109.4° | 109.5° |
| H | N | H2 | 109.5° | 120.0° |
| C | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OD1 | CG | OD2 | CB | 176.4° | 179.8° |
| OD1 | CG | CB | C8 | 96.4° | 0.0° |
| OD1 | CG | OD2 | H1 | 0.0° | 0.0° |
| OD1 | CG | CB | H5 | 23.4° | 120.0° |
| OD1 | CG | CB | H3 | 143.8° | 120.0° |
| C4 | C3 | C2 | H8 | 180.0° | 179.6° |
| C4 | C3 | C2 | N | 178.1° | 180.0° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 1.8° | 0.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C3 | C2 | N | C7 | 176.5° | 179.1° |
| C2 | C3 | C4 | C5 | 1.0° | 0.4° |
| C3 | C2 | C7 | C6 | 1.7° | 0.9° |
| C3 | C2 | C7 | N11 | 179.9° | 179.7° |
| C2 | C3 | C4 | H7 | 179.0° | 179.6° |
| C3 | C2 | N | H | 180.0° | 0.1° |
| C3 | C2 | N | H2 | 60.0° | 180.0° |
| N | C2 | C7 | C6 | 178.4° | 180.0° |
| N | C2 | C7 | N11 | 3.2° | 0.5° |
| N | C2 | C3 | H8 | 1.9° | 0.4° |
| C2 | N | H | H2 | 120.0° | 179.9° |
| OD2 | CG | CB | C8 | 86.8° | 179.7° |
| OD2 | CG | CB | H5 | 153.4° | 60.3° |
| OD2 | CG | CB | H3 | 33.0° | 59.8° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | C8 | 179.9° | 179.6° |
| C5 | C4 | C3 | H8 | 179.0° | 180.0° |
| C2 | C7 | C6 | C5 | 0.6° | 0.5° |
| C2 | C7 | C6 | N11 | 178.4° | 179.5° |
| C2 | C7 | C6 | C8 | 179.1° | 180.0° |
| C2 | C7 | N11 | C10 | 179.8° | 179.7° |
| C7 | C2 | C3 | H8 | 178.2° | 179.5° |
| C7 | C2 | N | H | 3.5° | 179.1° |
| C7 | C2 | N | H2 | 116.5° | 0.9° |
| CG | CB | C8 | C6 | 99.2° | 84.7° |
| CG | CB | C8 | C9 | 84.9° | 95.0° |
| CG | CB | C8 | H5 | 119.8° | 120.0° |
| CG | CB | C8 | H3 | 119.8° | 120.0° |
| CB | CG | OD2 | H1 | 176.4° | 179.8° |
| CG | CB | H5 | H3 | 120.6° | 120.0° |
| C5 | C6 | C7 | C8 | 179.7° | 179.5° |
| C5 | C6 | C7 | N11 | 179.0° | 180.0° |
| C5 | C6 | C8 | C9 | 179.4° | 180.0° |
| C5 | C6 | C8 | CB | 3.6° | 0.3° |
| C6 | C5 | C4 | H7 | 180.0° | 180.0° |
| C6 | C7 | N11 | C10 | 1.3° | 0.3° |
| C7 | C6 | C8 | C9 | 0.3° | 0.5° |
| C7 | C6 | C8 | CB | 176.1° | 179.8° |
| C7 | C6 | C5 | H6 | 179.8° | 180.0° |
| N11 | C7 | C6 | C8 | 0.7° | 0.5° |
| C7 | N11 | C10 | C9 | 1.5° | 0.0° |
| C7 | N11 | C10 | C | 177.8° | 180.0° |
| C6 | C8 | C9 | C10 | 0.5° | 0.3° |
| C6 | C8 | C9 | CB | 176.2° | 179.7° |
| C6 | C8 | CB | H5 | 20.6° | 35.3° |
| C6 | C8 | CB | H3 | 140.9° | 155.3° |
| C6 | C8 | C9 | H4 | 179.5° | 179.8° |
| C8 | C6 | C5 | H6 | 0.1° | 0.5° |
| N11 | C10 | C9 | C | 176.2° | 180.0° |
| N11 | C10 | C9 | C8 | 1.1° | 0.0° |
| N11 | C10 | C | O | 162.7° | 180.0° |
| N11 | C10 | C9 | H4 | 178.9° | 180.0° |
| N11 | C10 | C | OXT | 4.2° | 0.0° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C10 | C9 | C8 | CB | 176.7° | 180.0° |
| C9 | C10 | C | O | 21.2° | 0.0° |
| C9 | C10 | C | OXT | 171.9° | 180.0° |
| C | C10 | C9 | C8 | 177.3° | 180.0° |
| C10 | C | O | OXT | 33.8° | 180.0° |
| C | C10 | C9 | H4 | 2.7° | 0.0° |
| C10 | C | OXT | HXT | 90.0° | 180.0° |
| C9 | C8 | CB | H5 | 155.3° | 145.0° |
| C9 | C8 | CB | H3 | 35.0° | 25.0° |
| C8 | CB | H5 | H3 | 120.5° | 120.0° |
| CB | C8 | C9 | H4 | 3.3° | 0.1° |
| O | C | OXT | HXT | 90.0° | 0.0° |
| H6 | C5 | C4 | H7 | 0.0° | 0.1° |
| H7 | C4 | C3 | H8 | 1.0° | 0.0° |
