A1DPA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C5 | sing | 1.39Å | 1.36Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C2 | 118.9° | 119.9° |
| F1 | C1 | C10 | 118.7° | 119.9° |
| C1 | C2 | C3 | 118.5° | 120.1° |
| C2 | C1 | C10 | 122.4° | 120.1° |
| C1 | C2 | H1 | 120.8° | 120.0° |
| C2 | C3 | C4 | 121.0° | 119.9° |
| C3 | C2 | H1 | 120.8° | 120.0° |
| C2 | C3 | H2 | 119.5° | 120.1° |
| C3 | C4 | N1 | 119.5° | 120.0° |
| C3 | C4 | C9 | 118.2° | 119.9° |
| C4 | C3 | H2 | 119.5° | 120.0° |
| C4 | N1 | C5 | 130.5° | 119.9° |
| N1 | C4 | C9 | 122.2° | 120.1° |
| C4 | N1 | H3 | 114.7° | 120.0° |
| N1 | C5 | C6 | 120.9° | 120.0° |
| N1 | C5 | N3 | 118.0° | 120.1° |
| C5 | N1 | H3 | 114.7° | 120.1° |
| C5 | C6 | N2 | 121.4° | 119.8° |
| C6 | C5 | N3 | 121.1° | 119.8° |
| C5 | C6 | H4 | 119.3° | 120.1° |
| C6 | N2 | C7 | 117.0° | 120.1° |
| N2 | C6 | H4 | 119.3° | 120.1° |
| N2 | C7 | C8 | 121.2° | 120.2° |
| N2 | C7 | H5 | 119.4° | 119.9° |
| C7 | C8 | N3 | 122.5° | 120.1° |
| C8 | C7 | H5 | 119.4° | 119.9° |
| C7 | C8 | H6 | 118.8° | 119.9° |
| C8 | N3 | C5 | 116.8° | 119.9° |
| N3 | C8 | H6 | 118.7° | 120.0° |
| C4 | C9 | C10 | 121.6° | 119.9° |
| C4 | C9 | H7 | 119.2° | 120.0° |
| C9 | C10 | C1 | 118.3° | 120.0° |
| C10 | C9 | H7 | 119.2° | 120.0° |
| C9 | C10 | H8 | 120.8° | 120.0° |
| C1 | C10 | H8 | 120.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C2 | C10 | 178.6° | 179.8° |
| F1 | C1 | C2 | C3 | 179.6° | 180.0° |
| F1 | C1 | C10 | C9 | 179.5° | 179.7° |
| F1 | C1 | C2 | H1 | 0.3° | 0.0° |
| F1 | C1 | C10 | H8 | 0.5° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.4° | 0.0° |
| C2 | C1 | C10 | C9 | 0.9° | 0.5° |
| C1 | C2 | C3 | H2 | 177.6° | 180.0° |
| C2 | C1 | C10 | H8 | 179.1° | 179.7° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | N1 | 178.8° | 180.0° |
| C2 | C3 | C4 | C9 | 2.2° | 0.0° |
| C3 | C2 | C1 | C10 | 1.8° | 0.3° |
| C3 | C4 | N1 | C9 | 176.4° | 179.9° |
| C3 | C4 | N1 | C5 | 137.3° | 147.0° |
| C3 | C4 | C9 | C10 | 1.3° | 0.2° |
| C4 | C3 | C2 | H1 | 177.6° | 179.9° |
| C3 | C4 | N1 | H3 | 42.7° | 33.1° |
| C3 | C4 | C9 | H7 | 178.6° | 180.0° |
| C4 | N1 | C5 | H3 | 180.0° | 179.9° |
| C4 | N1 | C5 | C6 | 157.3° | 174.2° |
| N1 | C4 | C9 | C10 | 177.8° | 179.7° |
| C4 | N1 | C5 | N3 | 21.6° | 5.5° |
| N1 | C4 | C3 | H2 | 1.2° | 0.1° |
| N1 | C4 | C9 | H7 | 2.2° | 0.0° |
| N1 | C5 | C6 | N3 | 178.8° | 179.7° |
| N1 | C5 | C6 | N2 | 176.1° | 180.0° |
| N1 | C5 | N3 | C8 | 176.1° | 179.7° |
| C5 | N1 | C4 | C9 | 46.3° | 33.0° |
| N1 | C5 | C6 | H4 | 3.9° | 0.0° |
| C5 | C6 | N2 | H4 | 180.0° | 180.0° |
| C5 | C6 | N2 | C7 | 2.1° | 0.0° |
| C6 | C5 | N3 | C8 | 2.8° | 0.6° |
| C6 | C5 | N1 | H3 | 22.8° | 5.7° |
| C6 | N2 | C7 | C8 | 1.7° | 0.0° |
| N2 | C6 | C5 | N3 | 2.8° | 0.3° |
| C6 | N2 | C7 | H5 | 178.3° | 180.0° |
| N2 | C7 | C8 | H5 | 180.0° | 180.0° |
| N2 | C7 | C8 | N3 | 2.0° | 0.4° |
| C7 | N2 | C6 | H4 | 177.9° | 180.0° |
| N2 | C7 | C8 | H6 | 178.0° | 180.0° |
| C7 | C8 | N3 | H6 | 180.0° | 179.7° |
| C7 | C8 | N3 | C5 | 2.4° | 0.7° |
| N3 | C8 | C7 | H5 | 178.0° | 179.7° |
| C4 | C9 | C10 | H7 | 180.0° | 179.7° |
| C4 | C9 | C10 | C1 | 0.7° | 0.5° |
| C9 | C4 | C3 | H2 | 177.8° | 180.0° |
| C9 | C4 | N1 | H3 | 133.7° | 146.9° |
| C4 | C9 | C10 | H8 | 179.4° | 179.7° |
| C9 | C10 | C1 | H8 | 180.0° | 179.7° |
| C10 | C1 | C2 | H1 | 178.3° | 179.8° |
| C1 | C10 | C9 | H7 | 179.3° | 179.7° |
| N3 | C5 | N1 | H3 | 158.4° | 174.6° |
| N3 | C5 | C6 | H4 | 177.2° | 179.7° |
| C5 | N3 | C8 | H6 | 177.6° | 179.7° |
| H1 | C2 | C3 | H2 | 2.4° | 0.0° |
| H5 | C7 | C8 | H6 | 2.0° | 0.0° |
| H7 | C9 | C10 | H8 | 0.7° | 0.0° |
