A1CUD
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 | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.45Å | |
| N1 | C7 | sing | 1.35Å | 1.36Å | |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| C7 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C2 | 119.0° | 120.1° |
| F1 | C1 | C6 | 117.6° | 120.0° |
| C1 | C2 | C3 | 118.6° | 120.1° |
| C2 | C1 | C6 | 123.4° | 119.9° |
| C1 | C2 | H1 | 120.7° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.2° |
| C2 | C3 | H2 | 119.9° | 119.9° |
| C3 | C2 | H1 | 120.7° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.1° |
| C3 | C4 | H3 | 119.8° | 120.0° |
| C4 | C3 | H2 | 120.0° | 119.9° |
| C4 | C5 | C6 | 120.4° | 119.9° |
| C4 | C5 | H4 | 119.8° | 120.0° |
| C5 | C4 | H3 | 119.7° | 119.9° |
| C5 | C6 | C1 | 117.0° | 119.8° |
| C5 | C6 | N1 | 124.4° | 120.1° |
| C6 | C5 | H4 | 119.8° | 120.0° |
| C1 | C6 | N1 | 118.6° | 120.1° |
| C6 | N1 | C7 | 130.5° | 120.0° |
| C6 | N1 | H5 | 114.7° | 120.0° |
| N1 | C7 | O1 | 123.3° | 120.0° |
| N1 | C7 | C8 | 117.3° | 120.0° |
| C7 | N1 | H5 | 114.7° | 120.0° |
| O1 | C7 | C8 | 119.4° | 120.0° |
| C7 | C8 | C9 | 120.2° | 120.5° |
| C7 | C8 | C12 | 122.6° | 120.6° |
| C8 | C9 | C10 | 119.8° | 118.3° |
| C9 | C8 | C12 | 117.3° | 118.9° |
| C8 | C9 | H6 | 120.1° | 120.9° |
| C9 | C10 | C11 | 118.7° | 119.3° |
| C10 | C9 | H6 | 120.1° | 120.8° |
| C9 | C10 | H7 | 120.7° | 120.4° |
| C10 | C11 | N2 | 123.0° | 121.0° |
| C11 | C10 | H7 | 120.6° | 120.3° |
| C10 | C11 | H8 | 118.5° | 119.5° |
| C11 | N2 | C12 | 117.6° | 121.9° |
| N2 | C11 | H8 | 118.5° | 119.5° |
| N2 | C12 | C8 | 123.7° | 120.6° |
| N2 | C12 | H9 | 118.2° | 119.7° |
| C8 | C12 | H9 | 118.2° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C2 | C6 | 178.9° | 179.7° |
| F1 | C1 | C2 | C3 | 179.7° | 179.7° |
| F1 | C1 | C6 | C5 | 179.8° | 179.7° |
| F1 | C1 | C6 | N1 | 1.5° | 0.3° |
| F1 | C1 | C2 | H1 | 0.2° | 0.3° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 1.3° | 0.0° |
| C2 | C1 | C6 | N1 | 179.6° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C1 | C6 | 0.9° | 0.0° |
| C2 | C3 | C4 | H3 | 179.7° | 179.9° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 179.9° | 179.9° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.9° | 0.0° |
| C4 | C5 | C6 | N1 | 179.1° | 180.0° |
| C5 | C4 | C3 | H2 | 179.6° | 180.0° |
| C5 | C6 | C1 | N1 | 178.3° | 179.9° |
| C5 | C6 | N1 | C7 | 116.7° | 34.8° |
| C6 | C5 | C4 | H3 | 179.9° | 179.9° |
| C5 | C6 | N1 | H5 | 63.3° | 145.3° |
| C1 | C6 | N1 | C7 | 65.1° | 145.3° |
| C1 | C6 | C5 | H4 | 179.2° | 180.0° |
| C6 | C1 | C2 | H1 | 179.1° | 180.0° |
| C1 | C6 | N1 | H5 | 114.8° | 34.6° |
| C6 | N1 | C7 | H5 | 180.0° | 179.9° |
| C6 | N1 | C7 | O1 | 1.9° | 4.6° |
| C6 | N1 | C7 | C8 | 176.9° | 175.2° |
| N1 | C6 | C5 | H4 | 1.0° | 0.1° |
| N1 | C7 | O1 | C8 | 178.8° | 179.8° |
| N1 | C7 | C8 | C9 | 166.5° | 179.8° |
| N1 | C7 | C8 | C12 | 14.5° | 0.0° |
| O1 | C7 | C8 | C9 | 14.6° | 0.1° |
| O1 | C7 | C8 | C12 | 164.4° | 179.8° |
| O1 | C7 | N1 | H5 | 178.1° | 175.5° |
| C7 | C8 | C9 | C12 | 179.1° | 179.7° |
| C7 | C8 | C9 | C10 | 179.9° | 180.0° |
| C7 | C8 | C12 | N2 | 179.9° | 179.7° |
| C7 | C8 | C9 | H6 | 0.1° | 0.0° |
| C7 | C8 | C12 | H9 | 0.0° | 0.0° |
| C8 | C7 | N1 | H5 | 3.1° | 4.7° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.0° |
| C9 | C8 | C12 | N2 | 0.9° | 0.6° |
| C8 | C9 | C10 | H7 | 179.4° | 180.0° |
| C9 | C8 | C12 | H9 | 179.1° | 179.7° |
| C9 | C10 | C11 | H7 | 180.0° | 179.9° |
| C9 | C10 | C11 | N2 | 0.2° | 0.0° |
| C10 | C9 | C8 | C12 | 0.9° | 0.3° |
| C9 | C10 | C11 | H8 | 179.8° | 180.0° |
| C10 | C11 | N2 | H8 | 180.0° | 179.9° |
| C10 | C11 | N2 | C12 | 0.1° | 0.3° |
| C11 | C10 | C9 | H6 | 179.3° | 180.0° |
| C11 | N2 | C12 | C8 | 0.4° | 0.6° |
| N2 | C11 | C10 | H7 | 179.8° | 179.9° |
| C11 | N2 | C12 | H9 | 179.5° | 179.7° |
| N2 | C12 | C8 | H9 | 180.0° | 179.7° |
| C12 | N2 | C11 | H8 | 179.9° | 179.7° |
| C12 | C8 | C9 | H6 | 179.0° | 179.8° |
| H6 | C9 | C10 | H7 | 0.7° | 0.0° |
| H4 | C5 | C4 | H3 | 0.1° | 0.0° |
| H3 | C4 | C3 | H2 | 0.4° | 0.1° |
| H2 | C3 | C2 | H1 | 0.0° | 0.0° |
| H7 | C10 | C11 | H8 | 0.2° | 0.0° |
