A1CUU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | N1 | doub | 1.28Å | 1.28Å | |
| N1 | N2 | sing | 1.39Å | 1.37Å | |
| N2 | C6 | sing | 1.35Å | 1.34Å | |
| C6 | O1 | doub | 1.21Å | 1.21Å | |
| C6 | C7 | sing | 1.52Å | 1.51Å | |
| C5 | C7 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | 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 | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.1° | 109.5° |
| C1 | C2 | C4 | 109.1° | 109.5° |
| C1 | C2 | C5 | 109.8° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C3 | C2 | C4 | 109.1° | 109.5° |
| C3 | C2 | C5 | 109.3° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.4° |
| C4 | C2 | C5 | 110.6° | 109.5° |
| C2 | C4 | H7 | 109.5° | 109.5° |
| C2 | C4 | H8 | 109.4° | 109.5° |
| C2 | C4 | H9 | 109.4° | 109.4° |
| C2 | C5 | N1 | 122.4° | 126.4° |
| C2 | C5 | C7 | 124.0° | 126.4° |
| C5 | N1 | N2 | 107.1° | 113.2° |
| N1 | C5 | C7 | 113.6° | 107.1° |
| N1 | N2 | C6 | 113.7° | 111.1° |
| N1 | N2 | H10 | 123.2° | 124.4° |
| N2 | C6 | O1 | 125.8° | 127.5° |
| N2 | C6 | C7 | 106.7° | 105.0° |
| C6 | N2 | H10 | 123.1° | 124.5° |
| O1 | C6 | C7 | 127.5° | 127.5° |
| C6 | C7 | C5 | 98.9° | 103.6° |
| C6 | C7 | H11 | 112.1° | 110.6° |
| C6 | C7 | H12 | 112.1° | 110.6° |
| C5 | C7 | H11 | 112.0° | 110.6° |
| C5 | C7 | H12 | 112.1° | 110.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.4° | 109.5° |
| H7 | C4 | H9 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 119.0° | 120.0° |
| C1 | C2 | C3 | C5 | 120.0° | 120.0° |
| C1 | C2 | C4 | C5 | 120.8° | 120.0° |
| C1 | C2 | C5 | N1 | 157.7° | 0.1° |
| C1 | C2 | C5 | C7 | 21.6° | 179.7° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C1 | C2 | C4 | H7 | 180.0° | 60.0° |
| C1 | C2 | C4 | H8 | 60.0° | 180.0° |
| C1 | C2 | C4 | H9 | 60.0° | 60.0° |
| C3 | C2 | C4 | C5 | 120.2° | 120.0° |
| C3 | C2 | C5 | N1 | 38.2° | 120.1° |
| C3 | C2 | C5 | C7 | 141.1° | 60.4° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 119.9° |
| C3 | C2 | C4 | H7 | 61.0° | 180.0° |
| C3 | C2 | C4 | H8 | 59.0° | 60.0° |
| C3 | C2 | C4 | H9 | 179.0° | 60.0° |
| C4 | C2 | C5 | N1 | 81.8° | 119.9° |
| C4 | C2 | C5 | C7 | 98.9° | 59.7° |
| C4 | C2 | C1 | H1 | 61.0° | 180.0° |
| C4 | C2 | C1 | H2 | 59.0° | 60.0° |
| C4 | C2 | C1 | H3 | 179.0° | 60.0° |
| C4 | C2 | C3 | H4 | 61.0° | 60.0° |
| C4 | C2 | C3 | H5 | 179.0° | 60.1° |
| C4 | C2 | C3 | H6 | 59.0° | 180.0° |
| C2 | C4 | H7 | H8 | 120.0° | 120.0° |
| C2 | C4 | H7 | H9 | 120.0° | 120.0° |
| C2 | C4 | H8 | H9 | 119.9° | 120.0° |
| C2 | C5 | N1 | C7 | 179.4° | 179.6° |
| C2 | C5 | N1 | N2 | 179.5° | 179.9° |
| C2 | C5 | C7 | C6 | 179.4° | 179.9° |
| C5 | C2 | C1 | H1 | 60.3° | 60.0° |
| C5 | C2 | C1 | H2 | 179.7° | 60.1° |
| C5 | C2 | C1 | H3 | 59.7° | 180.0° |
| C5 | C2 | C3 | H4 | 60.0° | 180.0° |
| C5 | C2 | C3 | H5 | 60.0° | 60.0° |
| C5 | C2 | C3 | H6 | 180.0° | 60.0° |
| C5 | C2 | C4 | H7 | 59.2° | 60.0° |
| C5 | C2 | C4 | H8 | 179.2° | 60.0° |
| C5 | C2 | C4 | H9 | 60.8° | 180.0° |
| C2 | C5 | C7 | H11 | 61.1° | 61.6° |
| C2 | C5 | C7 | H12 | 62.4° | 61.4° |
| C5 | N1 | N2 | C6 | 0.3° | 0.1° |
| N1 | C5 | C7 | C6 | 0.0° | 0.3° |
| N1 | C5 | C7 | H11 | 118.3° | 118.8° |
| N1 | C5 | C7 | H12 | 118.3° | 118.3° |
| C5 | N1 | N2 | H10 | 179.7° | 179.9° |
| N1 | N2 | C6 | H10 | 180.0° | 179.9° |
| N1 | N2 | C6 | O1 | 179.8° | 179.9° |
| N1 | N2 | C6 | C7 | 0.3° | 0.1° |
| N2 | N1 | C5 | C7 | 0.2° | 0.3° |
| N2 | C6 | O1 | C7 | 179.9° | 179.8° |
| N2 | C6 | C7 | C5 | 0.2° | 0.2° |
| N2 | C6 | C7 | H11 | 118.4° | 118.7° |
| N2 | C6 | C7 | H12 | 118.1° | 118.3° |
| O1 | C6 | C7 | C5 | 179.9° | 180.0° |
| O1 | C6 | C7 | H11 | 61.7° | 61.5° |
| O1 | C6 | C7 | H12 | 61.8° | 61.5° |
| O1 | C6 | N2 | H10 | 0.2° | 0.0° |
| C6 | C7 | C5 | H11 | 118.3° | 118.5° |
| C6 | C7 | C5 | H12 | 118.3° | 118.6° |
| C6 | C7 | H11 | H12 | 124.9° | 123.0° |
| C7 | C6 | N2 | H10 | 179.7° | 179.9° |
| C5 | C7 | H11 | H12 | 124.9° | 122.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H7 | C4 | H8 | H9 | 120.0° | 120.1° |
