A1CUO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| C5 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C6 | sing | 1.40Å | 1.42Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.9° | 109.4° |
| C1 | C2 | C4 | 109.6° | 109.5° |
| C1 | C2 | C5 | 107.6° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C3 | C2 | C4 | 109.2° | 109.5° |
| C3 | C2 | C5 | 110.8° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C4 | C2 | C5 | 109.8° | 109.5° |
| C2 | C4 | H7 | 109.5° | 109.5° |
| C2 | C4 | H8 | 109.5° | 109.4° |
| C2 | C4 | H9 | 109.4° | 109.5° |
| C2 | C5 | O1 | 121.5° | 120.0° |
| C2 | C5 | N1 | 116.0° | 120.0° |
| O1 | C5 | N1 | 122.6° | 120.0° |
| C5 | N1 | C6 | 127.7° | 120.0° |
| C5 | N1 | H10 | 116.2° | 120.0° |
| N1 | C6 | C7 | 119.8° | 120.9° |
| N1 | C6 | C10 | 122.6° | 120.9° |
| C6 | N1 | H10 | 116.1° | 120.0° |
| C6 | C7 | C8 | 119.1° | 119.1° |
| C7 | C6 | C10 | 117.5° | 118.2° |
| C6 | C7 | H11 | 120.5° | 120.4° |
| C7 | C8 | N2 | 124.1° | 120.8° |
| C8 | C7 | H11 | 120.4° | 120.5° |
| C7 | C8 | H12 | 118.0° | 119.6° |
| C8 | N2 | C9 | 116.2° | 121.9° |
| N2 | C8 | H12 | 117.9° | 119.6° |
| N2 | C9 | C10 | 124.1° | 120.8° |
| N2 | C9 | H13 | 117.9° | 119.6° |
| C9 | C10 | C6 | 119.0° | 119.1° |
| C10 | C9 | H13 | 117.9° | 119.6° |
| C9 | C10 | H14 | 120.5° | 120.5° |
| C6 | C10 | H14 | 120.5° | 120.4° |
| H7 | C4 | H8 | 109.4° | 109.5° |
| H7 | C4 | H9 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.4° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 120.2° | 120.0° |
| C1 | C2 | C3 | C5 | 118.7° | 120.0° |
| C1 | C2 | C4 | C5 | 118.0° | 120.0° |
| C1 | C2 | C5 | O1 | 4.2° | 0.0° |
| C1 | C2 | C5 | N1 | 174.8° | 180.0° |
| C1 | C2 | C4 | H7 | 180.0° | 59.9° |
| C1 | C2 | C4 | H8 | 60.0° | 180.0° |
| C1 | C2 | C4 | H9 | 60.0° | 60.1° |
| C1 | C2 | C3 | H4 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C3 | C2 | C4 | C5 | 121.7° | 120.0° |
| C3 | C2 | C5 | O1 | 124.3° | 119.9° |
| C3 | C2 | C5 | N1 | 54.7° | 60.0° |
| C3 | C2 | C4 | H7 | 59.6° | 60.0° |
| C3 | C2 | C4 | H8 | 179.6° | 60.1° |
| C3 | C2 | C4 | H9 | 60.4° | 180.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.1° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.1° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C4 | C2 | C5 | O1 | 115.0° | 120.0° |
| C4 | C2 | C5 | N1 | 66.0° | 60.0° |
| C2 | C4 | H7 | H8 | 120.0° | 120.0° |
| C2 | C4 | H7 | H9 | 120.0° | 120.0° |
| C2 | C4 | H8 | H9 | 120.0° | 119.9° |
| C4 | C2 | C3 | H4 | 59.8° | 180.0° |
| C4 | C2 | C3 | H5 | 60.2° | 60.0° |
| C4 | C2 | C3 | H6 | 179.8° | 59.9° |
| C4 | C2 | C1 | H1 | 60.0° | 59.9° |
| C4 | C2 | C1 | H2 | 180.0° | 60.0° |
| C4 | C2 | C1 | H3 | 60.0° | 180.0° |
| C2 | C5 | O1 | N1 | 178.9° | 180.0° |
| C2 | C5 | N1 | C6 | 175.2° | 174.7° |
| C5 | C2 | C4 | H7 | 62.0° | 180.0° |
| C5 | C2 | C4 | H8 | 57.9° | 60.0° |
| C5 | C2 | C4 | H9 | 178.0° | 60.0° |
| C5 | C2 | C3 | H4 | 61.3° | 60.0° |
| C5 | C2 | C3 | H5 | 178.7° | 60.0° |
| C5 | C2 | C3 | H6 | 58.8° | 180.0° |
| C5 | C2 | C1 | H1 | 59.3° | 180.0° |
| C5 | C2 | C1 | H2 | 60.7° | 60.0° |
| C5 | C2 | C1 | H3 | 179.3° | 60.0° |
| C2 | C5 | N1 | H10 | 4.8° | 5.3° |
| O1 | C5 | N1 | C6 | 5.8° | 5.3° |
| O1 | C5 | N1 | H10 | 174.2° | 174.7° |
| C5 | N1 | C6 | H10 | 180.0° | 180.0° |
| C5 | N1 | C6 | C7 | 155.7° | 32.5° |
| C5 | N1 | C6 | C10 | 26.6° | 147.5° |
| N1 | C6 | C7 | C10 | 177.9° | 180.0° |
| N1 | C6 | C7 | C8 | 179.0° | 180.0° |
| N1 | C6 | C10 | C9 | 179.1° | 179.9° |
| N1 | C6 | C7 | H11 | 0.9° | 0.1° |
| N1 | C6 | C10 | H14 | 0.9° | 0.0° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C6 | C7 | C8 | N2 | 0.6° | 0.0° |
| C7 | C6 | C10 | C9 | 1.3° | 0.0° |
| C6 | C7 | C8 | H12 | 179.4° | 180.0° |
| C7 | C6 | C10 | H14 | 178.7° | 180.0° |
| C7 | C6 | N1 | H10 | 24.3° | 147.5° |
| C7 | C8 | N2 | H12 | 180.0° | 180.0° |
| C7 | C8 | N2 | C9 | 0.1° | 0.1° |
| C8 | C7 | C6 | C10 | 1.2° | 0.0° |
| C8 | N2 | C9 | C10 | 0.2° | 0.0° |
| N2 | C8 | C7 | H11 | 179.4° | 180.0° |
| C8 | N2 | C9 | H13 | 179.8° | 180.0° |
| N2 | C9 | C10 | H13 | 180.0° | 180.0° |
| N2 | C9 | C10 | C6 | 0.8° | 0.0° |
| C9 | N2 | C8 | H12 | 179.9° | 179.9° |
| N2 | C9 | C10 | H14 | 179.2° | 179.9° |
| C9 | C10 | C6 | H14 | 180.0° | 179.9° |
| C10 | C6 | C7 | H11 | 178.8° | 180.0° |
| C6 | C10 | C9 | H13 | 179.2° | 180.0° |
| C10 | C6 | N1 | H10 | 153.4° | 32.5° |
| H7 | C4 | H8 | H9 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H11 | C7 | C8 | H12 | 0.6° | 0.0° |
| H13 | C9 | C10 | H14 | 0.9° | 0.0° |
