A1CUX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.40Å | 1.39Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C7 | sing | 1.36Å | 1.37Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 120.8° | 120.0° |
| N1 | C1 | C13 | 120.6° | 120.1° |
| C1 | N1 | H1 | 109.5° | 120.1° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | C2 | C3 | 120.5° | 119.9° |
| C2 | C1 | C13 | 118.5° | 119.8° |
| C1 | C2 | H3 | 119.7° | 120.1° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C3 | C2 | H3 | 119.8° | 120.0° |
| C2 | C3 | H4 | 119.9° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.1° |
| C4 | C3 | H4 | 119.9° | 119.9° |
| C3 | C4 | H5 | 119.8° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C4 | C5 | C13 | 119.4° | 120.1° |
| C5 | C4 | H5 | 119.8° | 119.9° |
| C5 | C6 | O1 | 108.0° | 109.4° |
| C6 | C5 | C13 | 120.3° | 120.0° |
| C5 | C6 | H6 | 109.8° | 109.5° |
| C5 | C6 | H7 | 109.9° | 109.5° |
| C6 | O1 | C7 | 117.6° | 117.0° |
| O1 | C6 | H6 | 109.8° | 109.5° |
| O1 | C6 | H7 | 109.8° | 109.4° |
| O1 | C7 | C8 | 119.3° | 120.0° |
| O1 | C7 | C12 | 120.6° | 120.1° |
| C7 | C8 | C9 | 119.6° | 119.9° |
| C8 | C7 | C12 | 120.1° | 119.9° |
| C7 | C8 | H8 | 120.2° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C9 | C8 | H8 | 120.2° | 120.0° |
| C8 | C9 | H9 | 119.7° | 120.0° |
| C9 | C10 | C11 | 119.7° | 120.1° |
| C9 | C10 | H10 | 120.1° | 119.9° |
| C10 | C9 | H9 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.6° | 120.1° |
| C10 | C11 | H11 | 119.7° | 120.0° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C11 | C12 | C7 | 119.5° | 119.9° |
| C12 | C11 | H11 | 119.7° | 119.9° |
| C11 | C12 | H12 | 120.2° | 120.1° |
| C7 | C12 | H12 | 120.2° | 120.0° |
| C5 | C13 | C1 | 120.9° | 119.9° |
| C5 | C13 | H13 | 119.5° | 120.0° |
| C1 | C13 | H13 | 119.6° | 120.0° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H1 | N1 | H2 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C13 | 180.0° | 179.8° |
| N1 | C1 | C2 | C3 | 179.8° | 179.7° |
| N1 | C1 | C13 | C5 | 179.9° | 179.7° |
| N1 | C1 | C2 | H3 | 0.2° | 0.3° |
| N1 | C1 | C13 | H13 | 0.1° | 0.2° |
| C1 | N1 | H1 | H2 | 120.0° | 179.9° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C13 | C5 | 0.0° | 0.0° |
| C1 | C2 | C3 | H4 | 179.7° | 180.0° |
| C2 | C1 | C13 | H13 | 180.0° | 180.0° |
| C2 | C1 | N1 | H1 | 180.0° | 0.1° |
| C2 | C1 | N1 | H2 | 60.0° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C1 | C13 | 0.1° | 0.0° |
| C2 | C3 | C4 | H5 | 179.6° | 179.9° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.7° | 180.0° |
| C3 | C4 | C5 | C13 | 0.4° | 0.0° |
| C4 | C3 | C2 | H3 | 179.7° | 180.0° |
| C4 | C5 | C6 | C13 | 179.9° | 180.0° |
| C4 | C5 | C6 | O1 | 134.4° | 90.0° |
| C4 | C5 | C13 | C1 | 0.2° | 0.0° |
| C5 | C4 | C3 | H4 | 179.6° | 180.0° |
| C4 | C5 | C6 | H6 | 105.8° | 29.9° |
| C4 | C5 | C6 | H7 | 14.6° | 150.0° |
| C4 | C5 | C13 | H13 | 179.8° | 180.0° |
| C5 | C6 | O1 | H6 | 119.8° | 120.0° |
| C5 | C6 | O1 | H7 | 119.8° | 120.0° |
| C5 | C6 | O1 | C7 | 167.1° | 180.0° |
| C6 | C5 | C13 | C1 | 179.9° | 180.0° |
| C6 | C5 | C4 | H5 | 0.3° | 0.0° |
| C5 | C6 | H6 | H7 | 120.7° | 120.1° |
| C6 | C5 | C13 | H13 | 0.1° | 0.0° |
| C6 | O1 | C7 | C8 | 146.5° | 180.0° |
| C6 | O1 | C7 | C12 | 33.5° | 0.0° |
| O1 | C6 | C5 | C13 | 45.6° | 90.0° |
| O1 | C6 | H6 | H7 | 120.7° | 120.0° |
| O1 | C7 | C8 | C12 | 179.9° | 180.0° |
| O1 | C7 | C8 | C9 | 179.7° | 179.5° |
| O1 | C7 | C12 | C11 | 179.8° | 180.0° |
| O1 | C7 | C12 | H12 | 0.1° | 0.0° |
| C7 | O1 | C6 | H6 | 73.2° | 60.0° |
| C7 | O1 | C6 | H7 | 47.3° | 60.0° |
| O1 | C7 | C8 | H8 | 0.3° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.4° |
| C7 | C8 | C9 | C10 | 0.2° | 0.8° |
| C8 | C7 | C12 | C11 | 0.1° | 0.0° |
| C8 | C7 | C12 | H12 | 179.9° | 180.0° |
| C7 | C8 | C9 | H9 | 179.8° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 179.3° |
| C8 | C9 | C10 | C11 | 0.1° | 0.5° |
| C9 | C8 | C7 | C12 | 0.2° | 0.5° |
| C8 | C9 | C10 | H10 | 179.9° | 179.4° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.1° | 0.1° |
| C9 | C10 | C11 | H11 | 179.9° | 179.8° |
| C10 | C9 | C8 | H8 | 179.8° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C10 | C11 | C12 | C7 | 0.1° | 0.3° |
| C10 | C11 | C12 | H12 | 179.9° | 179.7° |
| C11 | C10 | C9 | H9 | 179.9° | 179.8° |
| C11 | C12 | C7 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| C7 | C12 | C11 | H11 | 179.9° | 180.0° |
| C12 | C7 | C8 | H8 | 179.8° | 179.9° |
| C5 | C13 | C1 | H13 | 180.0° | 180.0° |
| C13 | C5 | C4 | H5 | 179.6° | 179.9° |
| C13 | C5 | C6 | H6 | 74.1° | 150.0° |
| C13 | C5 | C6 | H7 | 165.4° | 29.9° |
| C13 | C1 | C2 | H3 | 179.9° | 180.0° |
| C13 | C1 | N1 | H1 | 0.0° | 179.7° |
| C13 | C1 | N1 | H2 | 119.9° | 0.2° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| H11 | C11 | C10 | H10 | 0.1° | 0.3° |
| H3 | C2 | C3 | H4 | 0.3° | 0.0° |
| H4 | C3 | C4 | H5 | 0.4° | 0.0° |
| H10 | C10 | C9 | H9 | 0.1° | 0.2° |
| H8 | C8 | C9 | H9 | 0.2° | 0.5° |
