A1CU5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N2 | sing | 1.40Å | 1.43Å | |
| N2 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.36Å | Aromatic |
| N2 | C11 | sing | 1.36Å | 1.38Å | Aromatic |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 111.8° | 109.5° |
| N1 | C1 | H4 | 108.9° | 109.4° |
| N1 | C1 | H5 | 108.9° | 109.4° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| C1 | C2 | C3 | 120.8° | 120.0° |
| C1 | C2 | C7 | 121.1° | 120.1° |
| C2 | C1 | H4 | 108.9° | 109.5° |
| C2 | C1 | H5 | 108.9° | 109.5° |
| C2 | C3 | C4 | 121.0° | 120.0° |
| C3 | C2 | C7 | 118.1° | 120.0° |
| C2 | C3 | H6 | 119.5° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.1° |
| C3 | C4 | H7 | 119.9° | 119.9° |
| C4 | C3 | H6 | 119.5° | 120.0° |
| C4 | C5 | C6 | 120.2° | 120.1° |
| C5 | C4 | H7 | 119.9° | 119.9° |
| C4 | C5 | H8 | 119.9° | 120.0° |
| C5 | C6 | C7 | 119.5° | 119.9° |
| C5 | C6 | H9 | 120.3° | 120.0° |
| C6 | C5 | H8 | 119.9° | 119.9° |
| C6 | C7 | C2 | 121.1° | 119.9° |
| C6 | C7 | N2 | 119.9° | 120.1° |
| C7 | C6 | H9 | 120.2° | 120.0° |
| C2 | C7 | N2 | 119.1° | 120.0° |
| C7 | N2 | C8 | 125.8° | 125.6° |
| C7 | N2 | C11 | 125.9° | 125.7° |
| N2 | C8 | C9 | 108.2° | 108.2° |
| C8 | N2 | C11 | 108.3° | 108.7° |
| N2 | C8 | H10 | 125.9° | 125.9° |
| C8 | C9 | C10 | 107.6° | 107.5° |
| C8 | C9 | H11 | 126.2° | 126.2° |
| C9 | C8 | H10 | 125.9° | 126.0° |
| C9 | C10 | C11 | 107.6° | 107.4° |
| C10 | C9 | H11 | 126.2° | 126.3° |
| C9 | C10 | H12 | 126.2° | 126.2° |
| C10 | C11 | N2 | 108.3° | 108.2° |
| C11 | C10 | H12 | 126.2° | 126.3° |
| C10 | C11 | H13 | 125.9° | 125.8° |
| N2 | C11 | H13 | 125.8° | 125.9° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H4 | 120.3° | 120.0° |
| N1 | C1 | C2 | H5 | 120.4° | 119.9° |
| N1 | C1 | C2 | C3 | 93.2° | 106.5° |
| N1 | C1 | C2 | C7 | 86.3° | 73.2° |
| N1 | C1 | H4 | H5 | 118.9° | 120.0° |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| C1 | C2 | C3 | C7 | 179.5° | 179.7° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | C7 | C6 | 180.0° | 180.0° |
| C1 | C2 | C7 | N2 | 0.3° | 0.0° |
| C2 | C1 | H4 | H5 | 118.9° | 120.1° |
| C1 | C2 | C3 | H6 | 0.1° | 0.0° |
| C2 | C1 | N1 | H1 | 180.0° | 174.3° |
| C2 | C1 | N1 | H2 | 60.0° | 61.6° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C3 | C2 | C7 | C6 | 0.4° | 0.3° |
| C3 | C2 | C7 | N2 | 179.9° | 179.8° |
| C3 | C2 | C1 | H4 | 146.4° | 133.5° |
| C3 | C2 | C1 | H5 | 27.2° | 13.4° |
| C2 | C3 | C4 | H7 | 179.8° | 179.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.4° |
| C4 | C3 | C2 | C7 | 0.3° | 0.3° |
| C3 | C4 | C5 | H8 | 179.9° | 179.7° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.3° |
| C4 | C5 | C6 | H9 | 179.8° | 179.7° |
| C5 | C4 | C3 | H6 | 179.8° | 180.0° |
| C5 | C6 | C7 | H9 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.3° | 0.0° |
| C5 | C6 | C7 | N2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H7 | 179.9° | 180.0° |
| C6 | C7 | C2 | N2 | 179.7° | 180.0° |
| C6 | C7 | N2 | C8 | 96.1° | 56.3° |
| C6 | C7 | N2 | C11 | 84.1° | 123.2° |
| C7 | C6 | C5 | H8 | 179.8° | 179.7° |
| C2 | C7 | N2 | C8 | 84.2° | 123.7° |
| C2 | C7 | N2 | C11 | 95.5° | 56.8° |
| C7 | C2 | C1 | H4 | 34.0° | 46.8° |
| C7 | C2 | C1 | H5 | 153.3° | 166.9° |
| C2 | C7 | C6 | H9 | 179.6° | 180.0° |
| C7 | C2 | C3 | H6 | 179.6° | 179.7° |
| C7 | N2 | C8 | C11 | 179.8° | 179.6° |
| C7 | N2 | C8 | C9 | 179.8° | 180.0° |
| C7 | N2 | C11 | C10 | 179.8° | 179.8° |
| N2 | C7 | C6 | H9 | 0.1° | 0.0° |
| C7 | N2 | C11 | H13 | 0.2° | 0.3° |
| C7 | N2 | C8 | H10 | 0.2° | 0.4° |
| N2 | C8 | C9 | H10 | 180.0° | 179.6° |
| N2 | C8 | C9 | C10 | 0.1° | 0.4° |
| C8 | N2 | C11 | C10 | 0.0° | 0.3° |
| N2 | C8 | C9 | H11 | 179.9° | 179.9° |
| C8 | N2 | C11 | H13 | 180.0° | 179.8° |
| C8 | C9 | C10 | H11 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.1° | 0.2° |
| C9 | C8 | N2 | C11 | 0.1° | 0.4° |
| C8 | C9 | C10 | H12 | 179.9° | 179.8° |
| C9 | C10 | C11 | H12 | 180.0° | 180.0° |
| C9 | C10 | C11 | N2 | 0.0° | 0.0° |
| C9 | C10 | C11 | H13 | 180.0° | 179.9° |
| C10 | C9 | C8 | H10 | 179.9° | 180.0° |
| C10 | C11 | N2 | H13 | 180.0° | 179.9° |
| C11 | C10 | C9 | H11 | 180.0° | 179.9° |
| N2 | C11 | C10 | H12 | 180.0° | 179.9° |
| C11 | N2 | C8 | H10 | 180.0° | 180.0° |
| H4 | C1 | N1 | H1 | 59.7° | 54.3° |
| H4 | C1 | N1 | H2 | 60.3° | 178.3° |
| H5 | C1 | N1 | H1 | 59.6° | 65.7° |
| H5 | C1 | N1 | H2 | 179.6° | 58.3° |
| H7 | C4 | C3 | H6 | 0.2° | 0.3° |
| H7 | C4 | C5 | H8 | 0.1° | 0.0° |
| H9 | C6 | C5 | H8 | 0.2° | 0.2° |
| H11 | C9 | C10 | H12 | 0.1° | 0.1° |
| H11 | C9 | C8 | H10 | 0.0° | 0.3° |
| H12 | C10 | C11 | H13 | 0.0° | 0.0° |
