A1CU6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | doub | 1.21Å | 1.21Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C3 | C7 | sing | 1.53Å | 1.52Å | |
| N1 | C8 | sing | 1.35Å | 1.34Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | O2 | doub | 1.21Å | 1.22Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | 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 | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 121.0° | 120.0° |
| C1 | C2 | C3 | 119.1° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| O1 | C2 | C3 | 120.0° | 120.0° |
| C2 | C3 | C4 | 112.5° | 109.5° |
| C2 | C3 | C7 | 115.7° | 109.5° |
| C2 | C3 | H4 | 106.8° | 109.4° |
| C3 | C4 | C5 | 109.9° | 109.3° |
| C4 | C3 | C7 | 107.8° | 109.5° |
| C3 | C4 | H5 | 109.4° | 109.5° |
| C3 | C4 | H6 | 109.3° | 109.5° |
| C4 | C3 | H4 | 106.8° | 109.5° |
| C4 | C5 | N1 | 111.3° | 108.8° |
| C5 | C4 | H5 | 109.3° | 109.5° |
| C5 | C4 | H6 | 109.4° | 109.5° |
| C4 | C5 | H7 | 109.0° | 109.6° |
| C4 | C5 | H8 | 109.0° | 109.6° |
| C5 | N1 | C6 | 116.0° | 118.7° |
| C5 | N1 | C8 | 121.5° | 120.7° |
| N1 | C5 | H7 | 109.0° | 109.6° |
| N1 | C5 | H8 | 109.0° | 109.5° |
| N1 | C6 | C7 | 111.4° | 108.8° |
| C6 | N1 | C8 | 122.5° | 120.6° |
| N1 | C6 | H10 | 109.0° | 109.6° |
| N1 | C6 | H9 | 109.0° | 109.7° |
| C6 | C7 | C3 | 109.6° | 109.3° |
| C7 | C6 | H10 | 109.0° | 109.6° |
| C7 | C6 | H9 | 109.0° | 109.6° |
| C6 | C7 | H11 | 109.4° | 109.5° |
| C6 | C7 | H12 | 109.4° | 109.5° |
| C3 | C7 | H11 | 109.4° | 109.5° |
| C3 | C7 | H12 | 109.5° | 109.5° |
| C7 | C3 | H4 | 106.8° | 109.4° |
| N1 | C8 | C9 | 117.7° | 120.0° |
| N1 | C8 | O2 | 121.4° | 120.0° |
| C9 | C8 | O2 | 120.9° | 120.0° |
| C8 | C9 | H13 | 109.5° | 109.4° |
| C8 | C9 | H14 | 109.4° | 109.5° |
| C8 | C9 | H15 | 109.5° | 109.4° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.7° |
| H10 | C6 | H9 | 109.5° | 109.6° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| H13 | C9 | H15 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | C3 | 178.1° | 179.9° |
| C1 | C2 | C3 | C4 | 174.2° | 155.0° |
| C1 | C2 | C3 | C7 | 49.8° | 84.9° |
| C1 | C2 | C3 | H4 | 69.0° | 35.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C2 | C3 | C4 | 7.7° | 25.0° |
| O1 | C2 | C3 | C7 | 132.1° | 95.1° |
| O1 | C2 | C3 | H4 | 109.1° | 145.0° |
| O1 | C2 | C1 | H1 | 0.0° | 90.1° |
| O1 | C2 | C1 | H2 | 120.0° | 150.0° |
| O1 | C2 | C1 | H3 | 120.0° | 29.9° |
| C2 | C3 | C4 | C7 | 128.7° | 120.1° |
| C2 | C3 | C4 | H4 | 116.9° | 120.0° |
| C2 | C3 | C4 | C5 | 169.9° | 178.6° |
| C2 | C3 | C7 | C6 | 171.6° | 178.6° |
| C2 | C3 | C7 | H4 | 118.8° | 119.9° |
| C2 | C3 | C4 | H5 | 49.9° | 61.4° |
| C2 | C3 | C4 | H6 | 70.0° | 58.6° |
| C2 | C3 | C7 | H11 | 51.6° | 58.6° |
| C2 | C3 | C7 | H12 | 68.3° | 61.4° |
| C3 | C2 | C1 | H1 | 178.1° | 90.0° |
| C3 | C2 | C1 | H2 | 58.1° | 30.0° |
| C3 | C2 | C1 | H3 | 61.9° | 150.0° |
| C3 | C4 | C5 | H5 | 120.1° | 120.0° |
| C3 | C4 | C5 | H6 | 120.0° | 119.9° |
| C3 | C4 | C5 | N1 | 54.9° | 54.7° |
| C4 | C3 | C7 | C6 | 61.6° | 61.3° |
| C4 | C3 | C7 | H4 | 114.4° | 120.0° |
| C3 | C4 | H5 | H6 | 119.8° | 120.1° |
| C3 | C4 | C5 | H7 | 65.4° | 65.1° |
| C3 | C4 | C5 | H8 | 175.2° | 174.4° |
| C4 | C3 | C7 | H11 | 178.4° | 178.7° |
| C4 | C3 | C7 | H12 | 58.5° | 58.6° |
| C4 | C5 | N1 | H7 | 120.3° | 119.8° |
| C4 | C5 | N1 | H8 | 120.3° | 119.8° |
| C4 | C5 | N1 | C6 | 49.9° | 53.6° |
| C5 | C4 | C3 | C7 | 61.4° | 61.4° |
| C4 | C5 | N1 | C8 | 131.9° | 126.4° |
| C5 | C4 | H5 | H6 | 119.8° | 120.0° |
| C4 | C5 | H7 | H8 | 119.2° | 120.4° |
| C5 | C4 | C3 | H4 | 53.0° | 58.6° |
| C5 | N1 | C6 | C8 | 178.1° | 180.0° |
| C5 | N1 | C6 | C7 | 50.3° | 53.6° |
| C5 | N1 | C8 | C9 | 109.2° | 180.0° |
| C5 | N1 | C8 | O2 | 69.8° | 0.1° |
| N1 | C5 | C4 | H5 | 175.0° | 65.3° |
| N1 | C5 | C4 | H6 | 65.2° | 174.6° |
| N1 | C5 | H7 | H8 | 119.2° | 120.3° |
| C5 | N1 | C6 | H10 | 70.0° | 173.4° |
| C5 | N1 | C6 | H9 | 170.6° | 66.3° |
| N1 | C6 | C7 | H10 | 120.3° | 119.8° |
| N1 | C6 | C7 | H9 | 120.3° | 119.9° |
| N1 | C6 | C7 | C3 | 55.5° | 54.6° |
| C6 | N1 | C8 | C9 | 68.8° | 0.0° |
| C6 | N1 | C8 | O2 | 112.2° | 179.9° |
| C6 | N1 | C5 | H7 | 70.4° | 66.2° |
| C6 | N1 | C5 | H8 | 170.2° | 173.4° |
| N1 | C6 | H10 | H9 | 119.1° | 120.4° |
| N1 | C6 | C7 | H11 | 175.5° | 174.6° |
| N1 | C6 | C7 | H12 | 64.6° | 65.3° |
| C6 | C7 | C3 | H11 | 120.0° | 120.0° |
| C6 | C7 | C3 | H12 | 120.0° | 120.0° |
| C7 | C6 | N1 | C8 | 131.6° | 126.4° |
| C7 | C6 | H10 | H9 | 119.1° | 120.3° |
| C6 | C7 | H11 | H12 | 119.9° | 120.1° |
| C6 | C7 | C3 | H4 | 52.9° | 58.7° |
| C7 | C3 | C4 | H5 | 178.5° | 58.6° |
| C7 | C3 | C4 | H6 | 58.6° | 178.7° |
| C3 | C7 | C6 | H10 | 64.8° | 174.4° |
| C3 | C7 | C6 | H9 | 175.8° | 65.3° |
| C3 | C7 | H11 | H12 | 120.0° | 120.1° |
| N1 | C8 | C9 | O2 | 179.0° | 180.0° |
| C8 | N1 | C5 | H7 | 107.8° | 113.8° |
| C8 | N1 | C5 | H8 | 11.7° | 6.6° |
| C8 | N1 | C6 | H10 | 108.1° | 6.6° |
| C8 | N1 | C6 | H9 | 11.3° | 113.8° |
| N1 | C8 | C9 | H13 | 179.0° | 90.1° |
| N1 | C8 | C9 | H14 | 61.0° | 30.0° |
| N1 | C8 | C9 | H15 | 59.0° | 150.0° |
| C8 | C9 | H13 | H14 | 120.0° | 120.0° |
| C8 | C9 | H13 | H15 | 120.0° | 119.9° |
| C8 | C9 | H14 | H15 | 120.0° | 120.0° |
| O2 | C8 | C9 | H13 | 0.0° | 90.0° |
| O2 | C8 | C9 | H14 | 120.0° | 150.0° |
| O2 | C8 | C9 | H15 | 120.0° | 30.0° |
| H5 | C4 | C5 | H7 | 54.7° | 174.9° |
| H5 | C4 | C5 | H8 | 64.8° | 54.4° |
| H5 | C4 | C3 | H4 | 67.0° | 178.6° |
| H6 | C4 | C5 | H7 | 174.6° | 54.8° |
| H6 | C4 | C5 | H8 | 55.1° | 65.6° |
| H6 | C4 | C3 | H4 | 173.1° | 61.3° |
| H10 | C6 | C7 | H11 | 55.2° | 65.7° |
| H10 | C6 | C7 | H12 | 175.1° | 54.4° |
| H9 | C6 | C7 | H11 | 64.2° | 54.7° |
| H9 | C6 | C7 | H12 | 55.7° | 174.8° |
| H11 | C7 | C3 | H4 | 67.1° | 61.3° |
| H12 | C7 | C3 | H4 | 172.9° | 178.6° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H13 | C9 | H14 | H15 | 120.0° | 120.1° |
