A1CDU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| O3 | C2 | doub | 1.21Å | 1.24Å | |
| C4 | O5 | sing | 1.43Å | 1.43Å | |
| C4 | C2 | sing | 1.51Å | 1.53Å | |
| C4 | C6 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.33Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1B | sing | 0.97Å | 1.00Å | |
| N1 | H1A | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O5 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 120.3° | 120.0° |
| C9 | C8 | C7 | 120.9° | 120.0° |
| C9 | C8 | H8 | 119.6° | 120.0° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | C11 | 119.6° | 120.0° |
| C9 | C10 | H10 | 120.2° | 120.0° |
| C10 | C9 | H9 | 119.9° | 120.0° |
| C8 | C7 | C6 | 120.7° | 120.0° |
| C8 | C7 | C12 | 118.2° | 120.0° |
| C7 | C8 | H8 | 119.6° | 120.0° |
| O3 | C2 | C4 | 119.1° | 120.0° |
| O3 | C2 | N1 | 123.6° | 120.0° |
| O5 | C4 | C2 | 111.0° | 109.5° |
| O5 | C4 | C6 | 109.9° | 109.5° |
| O5 | C4 | H4 | 109.5° | 109.5° |
| C4 | O5 | H5 | 109.5° | 114.1° |
| C2 | C4 | C6 | 110.0° | 109.5° |
| C4 | C2 | N1 | 117.3° | 120.0° |
| C2 | C4 | H4 | 108.1° | 109.5° |
| C4 | C6 | C7 | 114.9° | 109.5° |
| C6 | C4 | H4 | 108.2° | 109.4° |
| C4 | C6 | H6A | 108.1° | 109.5° |
| C4 | C6 | H6B | 108.1° | 109.5° |
| C10 | C11 | C12 | 120.3° | 120.0° |
| C11 | C10 | H10 | 120.2° | 120.0° |
| C10 | C11 | H11 | 119.9° | 120.0° |
| C6 | C7 | C12 | 120.8° | 120.0° |
| C7 | C6 | H6A | 108.1° | 109.4° |
| C7 | C6 | H6B | 108.1° | 109.5° |
| C7 | C12 | C11 | 120.8° | 120.0° |
| C7 | C12 | H12 | 119.6° | 120.0° |
| C2 | N1 | H1B | 120.0° | 120.0° |
| C2 | N1 | H1A | 120.0° | 120.0° |
| C12 | C11 | H11 | 119.8° | 120.0° |
| C11 | C12 | H12 | 119.6° | 120.0° |
| H1B | N1 | H1A | 120.0° | 120.0° |
| H6A | C6 | H6B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.0° | 0.3° |
| C9 | C8 | C7 | C6 | 173.3° | 180.0° |
| C9 | C8 | C7 | C12 | 0.2° | 0.3° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 0.0° | 0.3° |
| C10 | C9 | C8 | H8 | 179.8° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C8 | C7 | C6 | C4 | 95.6° | 89.7° |
| C8 | C7 | C6 | C12 | 173.4° | 179.7° |
| C8 | C7 | C12 | C11 | 0.2° | 0.3° |
| C8 | C7 | C6 | H6A | 143.6° | 150.3° |
| C8 | C7 | C6 | H6B | 25.2° | 30.4° |
| C8 | C7 | C12 | H12 | 179.8° | 179.7° |
| C7 | C8 | C9 | H9 | 179.8° | 179.9° |
| O3 | C2 | C4 | O5 | 73.4° | 4.9° |
| O3 | C2 | C4 | N1 | 180.0° | 179.9° |
| O3 | C2 | C4 | C6 | 164.7° | 115.1° |
| O3 | C2 | N1 | H1B | 0.0° | 180.0° |
| O3 | C2 | N1 | H1A | 180.0° | 0.4° |
| O3 | C2 | C4 | H4 | 46.8° | 125.0° |
| O5 | C4 | C2 | C6 | 121.9° | 120.0° |
| O5 | C4 | C2 | H4 | 120.2° | 120.1° |
| O5 | C4 | C6 | H4 | 119.5° | 120.0° |
| O5 | C4 | C6 | C7 | 51.6° | 65.0° |
| O5 | C4 | C2 | N1 | 106.6° | 175.0° |
| O5 | C4 | C6 | H6A | 69.3° | 54.9° |
| O5 | C4 | C6 | H6B | 172.3° | 175.0° |
| C2 | C4 | C6 | H4 | 117.9° | 119.9° |
| C2 | C4 | C6 | C7 | 174.1° | 175.0° |
| C4 | C2 | N1 | H1B | 180.0° | 0.0° |
| C4 | C2 | N1 | H1A | 0.0° | 179.7° |
| C2 | C4 | C6 | H6A | 53.3° | 65.1° |
| C2 | C4 | C6 | H6B | 65.1° | 55.0° |
| C2 | C4 | O5 | H5 | 180.0° | 60.0° |
| C4 | C6 | C7 | H6A | 120.8° | 120.0° |
| C4 | C6 | C7 | H6B | 120.8° | 120.1° |
| C4 | C6 | C7 | C12 | 91.0° | 89.9° |
| C6 | C4 | C2 | N1 | 15.2° | 65.0° |
| C4 | C6 | H6A | H6B | 117.5° | 120.1° |
| C6 | C4 | O5 | H5 | 58.1° | 60.0° |
| C10 | C11 | C12 | C7 | 0.1° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C10 | C9 | H9 | 179.9° | 179.7° |
| C6 | C7 | C12 | C11 | 173.4° | 180.0° |
| C7 | C6 | C4 | H4 | 68.0° | 55.1° |
| C7 | C6 | H6A | H6B | 117.5° | 119.9° |
| C6 | C7 | C8 | H8 | 6.7° | 0.1° |
| C6 | C7 | C12 | H12 | 6.6° | 0.0° |
| C7 | C12 | C11 | H12 | 180.0° | 180.0° |
| C12 | C7 | C6 | H6A | 29.8° | 30.0° |
| C12 | C7 | C6 | H6B | 148.2° | 150.0° |
| C12 | C7 | C8 | H8 | 179.8° | 179.7° |
| C7 | C12 | C11 | H11 | 179.9° | 180.0° |
| C2 | N1 | H1B | H1A | 180.0° | 179.7° |
| N1 | C2 | C4 | H4 | 133.2° | 54.9° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| H4 | C4 | C6 | H6A | 171.2° | 175.0° |
| H4 | C4 | C6 | H6B | 52.8° | 65.0° |
| H4 | C4 | O5 | H5 | 60.6° | 179.9° |
| H8 | C8 | C9 | H9 | 0.2° | 0.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.1° |
| H10 | C10 | C9 | H9 | 0.0° | 0.1° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
