A1DPD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | O2 | doub | 1.21Å | 1.22Å | |
| C3 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C4 | sing | 1.39Å | 1.42Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.50Å | |
| C10 | O3 | doub | 1.22Å | 1.24Å | |
| C10 | N2 | sing | 1.35Å | 1.32Å | |
| C4 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 115.8° | 114.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.4° | 109.5° |
| O1 | C2 | C3 | 111.8° | 109.5° |
| O1 | C2 | H4 | 108.9° | 109.5° |
| O1 | C2 | H5 | 108.9° | 109.5° |
| C2 | C3 | O2 | 118.7° | 120.0° |
| C2 | C3 | N1 | 117.4° | 120.0° |
| C3 | C2 | H4 | 108.9° | 109.5° |
| C3 | C2 | H5 | 108.9° | 109.4° |
| O2 | C3 | N1 | 123.9° | 120.0° |
| C3 | N1 | C4 | 130.6° | 120.0° |
| C3 | N1 | H6 | 114.7° | 120.0° |
| N1 | C4 | C5 | 122.5° | 120.2° |
| N1 | C4 | C9 | 118.0° | 120.1° |
| C4 | N1 | H6 | 114.7° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C5 | C4 | C9 | 119.5° | 119.7° |
| C4 | C5 | H7 | 119.8° | 120.0° |
| C5 | C6 | C7 | 120.3° | 120.4° |
| C6 | C5 | H7 | 119.8° | 120.0° |
| C5 | C6 | H8 | 119.9° | 119.8° |
| C6 | C7 | C8 | 120.0° | 120.3° |
| C7 | C6 | H8 | 119.8° | 119.7° |
| C6 | C7 | H9 | 120.0° | 119.9° |
| C7 | C8 | C9 | 121.5° | 119.9° |
| C8 | C7 | H9 | 120.0° | 119.8° |
| C7 | C8 | H10 | 119.3° | 120.1° |
| C8 | C9 | C10 | 119.9° | 120.2° |
| C8 | C9 | C4 | 118.3° | 119.6° |
| C9 | C8 | H10 | 119.2° | 120.1° |
| C9 | C10 | O3 | 121.1° | 120.0° |
| C9 | C10 | N2 | 118.3° | 120.0° |
| C10 | C9 | C4 | 121.8° | 120.2° |
| O3 | C10 | N2 | 120.6° | 120.0° |
| C10 | N2 | H11 | 120.0° | 120.0° |
| C10 | N2 | H12 | 120.0° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H11 | N2 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 89.7° | 180.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.1° |
| O1 | C1 | H1 | H3 | 120.0° | 119.9° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | O1 | C2 | H4 | 30.7° | 59.9° |
| C1 | O1 | C2 | H5 | 150.0° | 60.0° |
| O1 | C2 | C3 | H4 | 120.4° | 120.0° |
| O1 | C2 | C3 | H5 | 120.3° | 120.0° |
| O1 | C2 | C3 | O2 | 121.8° | 0.1° |
| O1 | C2 | C3 | N1 | 59.4° | 180.0° |
| C2 | O1 | C1 | H1 | 180.0° | 60.1° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| O1 | C2 | H4 | H5 | 118.9° | 119.9° |
| C2 | C3 | O2 | N1 | 178.7° | 179.9° |
| C2 | C3 | N1 | C4 | 34.8° | 174.5° |
| C3 | C2 | H4 | H5 | 118.9° | 120.0° |
| C2 | C3 | N1 | H6 | 145.2° | 5.5° |
| O2 | C3 | N1 | C4 | 144.0° | 5.6° |
| O2 | C3 | C2 | H4 | 1.4° | 120.0° |
| O2 | C3 | C2 | H5 | 117.9° | 120.1° |
| O2 | C3 | N1 | H6 | 36.0° | 174.5° |
| C3 | N1 | C4 | H6 | 180.0° | 179.9° |
| C3 | N1 | C4 | C5 | 43.6° | 25.2° |
| C3 | N1 | C4 | C9 | 134.4° | 154.5° |
| N1 | C3 | C2 | H4 | 179.8° | 60.0° |
| N1 | C3 | C2 | H5 | 60.9° | 60.0° |
| N1 | C4 | C5 | C9 | 178.0° | 179.7° |
| N1 | C4 | C5 | C6 | 179.9° | 180.0° |
| N1 | C4 | C9 | C8 | 179.4° | 179.7° |
| N1 | C4 | C9 | C10 | 1.4° | 0.0° |
| N1 | C4 | C5 | H7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.4° | 0.0° |
| C5 | C4 | C9 | C8 | 1.4° | 0.6° |
| C5 | C4 | C9 | C10 | 179.5° | 179.8° |
| C5 | C4 | N1 | H6 | 136.4° | 154.7° |
| C4 | C5 | C6 | H8 | 178.6° | 180.0° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.5° | 0.0° |
| C6 | C5 | C4 | C9 | 1.9° | 0.2° |
| C5 | C6 | C7 | H9 | 179.6° | 180.0° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.3° |
| C7 | C6 | C5 | H7 | 178.6° | 180.0° |
| C6 | C7 | C8 | H10 | 179.9° | 180.0° |
| C7 | C8 | C9 | H10 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 179.6° | 179.7° |
| C7 | C8 | C9 | C4 | 0.4° | 0.6° |
| C8 | C7 | C6 | H8 | 179.5° | 180.0° |
| C8 | C9 | C10 | C4 | 179.2° | 179.7° |
| C8 | C9 | C10 | O3 | 166.9° | 174.8° |
| C8 | C9 | C10 | N2 | 14.9° | 5.3° |
| C9 | C8 | C7 | H9 | 179.9° | 179.7° |
| C9 | C10 | O3 | N2 | 178.1° | 179.9° |
| C10 | C9 | C8 | H10 | 0.4° | 0.0° |
| C9 | C10 | N2 | H11 | 178.2° | 0.1° |
| C9 | C10 | N2 | H12 | 1.8° | 180.0° |
| O3 | C10 | C9 | C4 | 13.9° | 4.9° |
| O3 | C10 | N2 | H11 | 0.0° | 180.0° |
| O3 | C10 | N2 | H12 | 180.0° | 0.1° |
| N2 | C10 | C9 | C4 | 164.3° | 175.0° |
| C10 | N2 | H11 | H12 | 180.0° | 179.9° |
| C9 | C4 | N1 | H6 | 45.6° | 25.6° |
| C9 | C4 | C5 | H7 | 178.1° | 179.7° |
| C4 | C9 | C8 | H10 | 179.6° | 179.7° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H7 | C5 | C6 | H8 | 1.4° | 0.0° |
| H8 | C6 | C7 | H9 | 0.4° | 0.0° |
| H9 | C7 | C8 | H10 | 0.1° | 0.0° |
