A1CUE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | trip | 1.14Å | 1.15Å | |
| C1 | C2 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| N2 | C8 | sing | 1.47Å | 1.46Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 177.7° | 180.0° |
| C1 | C2 | C3 | 109.4° | 109.5° |
| C1 | C2 | H1 | 109.4° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C2 | C3 | O1 | 120.2° | 120.0° |
| C2 | C3 | N2 | 118.8° | 120.0° |
| C3 | C2 | H1 | 109.5° | 109.5° |
| C3 | C2 | H2 | 109.5° | 109.4° |
| O1 | C3 | N2 | 121.0° | 120.0° |
| C3 | N2 | C4 | 120.9° | 120.7° |
| C3 | N2 | C8 | 125.4° | 120.7° |
| N2 | C4 | C5 | 111.0° | 108.8° |
| C4 | N2 | C8 | 113.6° | 118.7° |
| N2 | C4 | H3 | 109.1° | 109.6° |
| N2 | C4 | H4 | 109.1° | 109.7° |
| C4 | C5 | C6 | 110.2° | 109.3° |
| C5 | C4 | H3 | 109.1° | 109.6° |
| C5 | C4 | H4 | 109.1° | 109.6° |
| C4 | C5 | H5 | 109.3° | 109.5° |
| C4 | C5 | H6 | 109.3° | 109.5° |
| C5 | C6 | C7 | 109.0° | 109.5° |
| C6 | C5 | H5 | 109.3° | 109.5° |
| C6 | C5 | H6 | 109.3° | 109.5° |
| C5 | C6 | H7 | 109.6° | 109.5° |
| C5 | C6 | H8 | 109.6° | 109.4° |
| C6 | C7 | C8 | 110.8° | 109.3° |
| C7 | C6 | H7 | 109.6° | 109.5° |
| C7 | C6 | H8 | 109.6° | 109.5° |
| C6 | C7 | H10 | 109.2° | 109.5° |
| C6 | C7 | H9 | 109.1° | 109.5° |
| C7 | C8 | N2 | 111.4° | 108.8° |
| C8 | C7 | H10 | 109.1° | 109.5° |
| C8 | C7 | H9 | 109.2° | 109.5° |
| C7 | C8 | H11 | 109.0° | 109.6° |
| C7 | C8 | H12 | 109.0° | 109.6° |
| N2 | C8 | H11 | 109.0° | 109.6° |
| N2 | C8 | H12 | 109.0° | 109.7° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.6° |
| H5 | C5 | H6 | 109.5° | 109.6° |
| H7 | C6 | H8 | 109.5° | 109.4° |
| H10 | C7 | H9 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C3 | 172.6° | 69.6° |
| N1 | C1 | C2 | H1 | 52.6° | 50.5° |
| N1 | C1 | C2 | H2 | 67.4° | 170.5° |
| C1 | C2 | C3 | H1 | 120.0° | 120.1° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | O1 | 2.8° | 0.0° |
| C1 | C2 | C3 | N2 | 177.5° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C2 | C3 | O1 | N2 | 179.7° | 179.9° |
| C2 | C3 | N2 | C4 | 177.5° | 180.0° |
| C2 | C3 | N2 | C8 | 0.7° | 0.1° |
| C3 | C2 | H1 | H2 | 120.1° | 119.9° |
| O1 | C3 | N2 | C4 | 2.2° | 0.0° |
| O1 | C3 | N2 | C8 | 179.5° | 180.0° |
| O1 | C3 | C2 | H1 | 117.2° | 120.0° |
| O1 | C3 | C2 | H2 | 122.8° | 120.0° |
| C3 | N2 | C4 | C8 | 178.4° | 179.9° |
| C3 | N2 | C4 | C5 | 126.6° | 126.3° |
| C3 | N2 | C8 | C7 | 127.7° | 126.3° |
| N2 | C3 | C2 | H1 | 62.5° | 59.9° |
| N2 | C3 | C2 | H2 | 57.5° | 60.0° |
| C3 | N2 | C4 | H3 | 6.4° | 113.9° |
| C3 | N2 | C4 | H4 | 113.1° | 6.5° |
| C3 | N2 | C8 | H11 | 7.4° | 6.6° |
| C3 | N2 | C8 | H12 | 112.0° | 113.8° |
| N2 | C4 | C5 | H3 | 120.3° | 119.8° |
| N2 | C4 | C5 | H4 | 120.2° | 119.9° |
| N2 | C4 | C5 | C6 | 56.7° | 54.7° |
| C4 | N2 | C8 | C7 | 54.0° | 53.6° |
| N2 | C4 | H3 | H4 | 119.3° | 120.4° |
| N2 | C4 | C5 | H5 | 63.4° | 65.2° |
| N2 | C4 | C5 | H6 | 176.8° | 174.6° |
| C4 | N2 | C8 | H11 | 174.3° | 173.4° |
| C4 | N2 | C8 | H12 | 66.4° | 66.3° |
| C4 | C5 | C6 | H5 | 120.1° | 119.9° |
| C4 | C5 | C6 | H6 | 120.1° | 119.9° |
| C4 | C5 | C6 | C7 | 58.0° | 61.4° |
| C5 | C4 | N2 | C8 | 55.0° | 53.6° |
| C5 | C4 | H3 | H4 | 119.3° | 120.3° |
| C4 | C5 | H5 | H6 | 119.7° | 120.2° |
| C4 | C5 | C6 | H7 | 177.9° | 178.6° |
| C4 | C5 | C6 | H8 | 61.9° | 58.7° |
| C5 | C6 | C7 | H7 | 119.9° | 120.0° |
| C5 | C6 | C7 | H8 | 119.9° | 120.0° |
| C5 | C6 | C7 | C8 | 57.1° | 61.4° |
| C6 | C5 | C4 | H3 | 177.0° | 65.2° |
| C6 | C5 | C4 | H4 | 63.5° | 174.5° |
| C6 | C5 | H5 | H6 | 119.7° | 120.1° |
| C5 | C6 | H7 | H8 | 120.2° | 119.9° |
| C5 | C6 | C7 | H10 | 63.1° | 58.6° |
| C5 | C6 | C7 | H9 | 177.4° | 178.7° |
| C6 | C7 | C8 | H10 | 120.2° | 119.9° |
| C6 | C7 | C8 | H9 | 120.2° | 119.9° |
| C6 | C7 | C8 | N2 | 54.9° | 54.7° |
| C7 | C6 | C5 | H5 | 62.1° | 58.6° |
| C7 | C6 | C5 | H6 | 178.1° | 178.7° |
| C7 | C6 | H7 | H8 | 120.2° | 120.0° |
| C6 | C7 | H10 | H9 | 119.4° | 120.0° |
| C6 | C7 | C8 | H11 | 175.2° | 174.4° |
| C6 | C7 | C8 | H12 | 65.4° | 65.3° |
| C7 | C8 | N2 | H11 | 120.3° | 119.7° |
| C7 | C8 | N2 | H12 | 120.3° | 119.9° |
| C8 | C7 | C6 | H7 | 177.1° | 178.6° |
| C8 | C7 | C6 | H8 | 62.8° | 58.6° |
| C8 | C7 | H10 | H9 | 119.4° | 120.1° |
| C7 | C8 | H11 | H12 | 119.1° | 120.3° |
| C8 | N2 | C4 | H3 | 175.2° | 66.2° |
| C8 | N2 | C4 | H4 | 65.3° | 173.5° |
| N2 | C8 | C7 | H10 | 65.3° | 65.3° |
| N2 | C8 | C7 | H9 | 175.1° | 174.6° |
| N2 | C8 | H11 | H12 | 119.1° | 120.4° |
| H3 | C4 | C5 | H5 | 56.9° | 174.9° |
| H3 | C4 | C5 | H6 | 62.9° | 54.7° |
| H4 | C4 | C5 | H5 | 176.4° | 54.6° |
| H4 | C4 | C5 | H6 | 56.6° | 65.6° |
| H5 | C5 | C6 | H7 | 57.8° | 61.5° |
| H5 | C5 | C6 | H8 | 178.0° | 178.6° |
| H6 | C5 | C6 | H7 | 62.0° | 58.7° |
| H6 | C5 | C6 | H8 | 58.2° | 61.2° |
| H7 | C6 | C7 | H10 | 56.9° | 61.4° |
| H7 | C6 | C7 | H9 | 62.7° | 58.6° |
| H8 | C6 | C7 | H10 | 177.0° | 178.6° |
| H8 | C6 | C7 | H9 | 57.4° | 61.3° |
| H10 | C7 | C8 | H11 | 55.0° | 54.5° |
| H10 | C7 | C8 | H12 | 174.3° | 174.7° |
| H9 | C7 | C8 | H11 | 64.6° | 65.6° |
| H9 | C7 | C8 | H12 | 54.7° | 54.6° |
