A1CU3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| N5 | N7 | sing | 1.40Å | 1.40Å | Aromatic |
| N5 | C4 | sing | 1.35Å | 1.36Å | Aromatic |
| N7 | C2 | doub | 1.31Å | 1.31Å | Aromatic |
| C4 | N8 | sing | 1.39Å | 1.38Å | |
| C4 | C3 | doub | 1.36Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| N8 | C9 | sing | 1.35Å | 1.34Å | |
| O10 | C9 | doub | 1.21Å | 1.22Å | |
| C9 | C11 | sing | 1.51Å | 1.51Å | |
| C14 | H28 | sing | 1.08Å | 1.08Å | |
| C11 | H24 | sing | 1.09Å | 1.10Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H26 | sing | 1.09Å | 1.10Å | |
| C12 | H27 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.08Å | 1.08Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H29 | sing | 1.08Å | 1.08Å | |
| C16 | H30 | sing | 1.08Å | 1.08Å | |
| C17 | H31 | sing | 1.08Å | 1.08Å | |
| C18 | H32 | sing | 1.08Å | 1.08Å | |
| N5 | H6 | sing | 0.97Å | 1.00Å | |
| N8 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 119.8° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C17 | C16 | H30 | 120.1° | 120.0° |
| C16 | C17 | H31 | 120.0° | 120.0° |
| C16 | C15 | C14 | 120.2° | 120.0° |
| C16 | C15 | H29 | 119.9° | 120.1° |
| C15 | C16 | H30 | 120.1° | 120.0° |
| C17 | C18 | C13 | 120.2° | 120.0° |
| C18 | C17 | H31 | 120.1° | 120.0° |
| C17 | C18 | H32 | 119.9° | 120.0° |
| C15 | C14 | C13 | 120.0° | 120.0° |
| C15 | C14 | H28 | 120.0° | 120.0° |
| C14 | C15 | H29 | 119.9° | 120.0° |
| C18 | C13 | C14 | 119.9° | 120.0° |
| C18 | C13 | C12 | 120.2° | 120.0° |
| C13 | C18 | H32 | 119.9° | 120.0° |
| C14 | C13 | C12 | 119.9° | 120.0° |
| C13 | C14 | H28 | 120.0° | 120.0° |
| C13 | C12 | C11 | 113.0° | 109.5° |
| C13 | C12 | H26 | 108.6° | 109.5° |
| C13 | C12 | H27 | 108.6° | 109.5° |
| C12 | C11 | C9 | 111.3° | 109.5° |
| C12 | C11 | H24 | 109.0° | 109.4° |
| C12 | C11 | H25 | 109.0° | 109.5° |
| C11 | C12 | H26 | 108.6° | 109.4° |
| C11 | C12 | H27 | 108.5° | 109.5° |
| N7 | N5 | C4 | 107.2° | 107.9° |
| N5 | N7 | C2 | 108.1° | 108.4° |
| N7 | N5 | H6 | 126.4° | 126.1° |
| N5 | C4 | N8 | 125.9° | 126.2° |
| N5 | C4 | C3 | 108.4° | 107.6° |
| C4 | N5 | H6 | 126.4° | 126.0° |
| N7 | C2 | C1 | 125.9° | 125.8° |
| N7 | C2 | C3 | 109.1° | 108.3° |
| N8 | C4 | C3 | 125.5° | 126.2° |
| C4 | N8 | C9 | 120.5° | 120.0° |
| C4 | N8 | H23 | 119.8° | 120.0° |
| C4 | C3 | C2 | 107.1° | 107.8° |
| C4 | C3 | H22 | 126.5° | 126.1° |
| C1 | C2 | C3 | 125.0° | 125.9° |
| C2 | C1 | H19 | 109.5° | 109.5° |
| C2 | C1 | H21 | 109.5° | 109.5° |
| C2 | C1 | H20 | 109.5° | 109.5° |
| C2 | C3 | H22 | 126.4° | 126.1° |
| N8 | C9 | O10 | 120.4° | 120.0° |
| N8 | C9 | C11 | 117.2° | 120.0° |
| C9 | N8 | H23 | 119.7° | 120.0° |
| O10 | C9 | C11 | 122.4° | 120.0° |
| C9 | C11 | H24 | 109.0° | 109.5° |
| C9 | C11 | H25 | 109.0° | 109.6° |
| H24 | C11 | H25 | 109.5° | 109.4° |
| H26 | C12 | H27 | 109.5° | 109.5° |
| H19 | C1 | H21 | 109.4° | 109.5° |
| H19 | C1 | H20 | 109.5° | 109.5° |
| H21 | C1 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H30 | 180.0° | 179.7° |
| C16 | C17 | C18 | H31 | 180.0° | 179.7° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C16 | C17 | C18 | C13 | 0.3° | 0.5° |
| C17 | C16 | C15 | H29 | 179.8° | 180.0° |
| C16 | C17 | C18 | H32 | 179.7° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.3° |
| C16 | C15 | C14 | H29 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.5° | 0.1° |
| C16 | C15 | C14 | H28 | 179.5° | 179.7° |
| C15 | C16 | C17 | H31 | 179.8° | 180.0° |
| C17 | C18 | C13 | H32 | 180.0° | 179.4° |
| C17 | C18 | C13 | C14 | 0.0° | 0.5° |
| C17 | C18 | C13 | C12 | 179.3° | 179.4° |
| C18 | C17 | C16 | H30 | 179.8° | 180.0° |
| C15 | C14 | C13 | C18 | 0.4° | 0.2° |
| C15 | C14 | C13 | H28 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 179.7° | 179.7° |
| C14 | C15 | C16 | H30 | 179.8° | 179.7° |
| C18 | C13 | C14 | C12 | 179.3° | 179.9° |
| C18 | C13 | C12 | C11 | 122.1° | 90.0° |
| C18 | C13 | C14 | H28 | 179.6° | 180.0° |
| C18 | C13 | C12 | H26 | 117.3° | 150.0° |
| C18 | C13 | C12 | H27 | 1.6° | 30.0° |
| C13 | C18 | C17 | H31 | 179.7° | 179.7° |
| C14 | C13 | C12 | C11 | 58.6° | 89.9° |
| C14 | C13 | C12 | H26 | 62.0° | 30.0° |
| C14 | C13 | C12 | H27 | 179.1° | 150.0° |
| C13 | C14 | C15 | H29 | 179.5° | 180.0° |
| C14 | C13 | C18 | H32 | 180.0° | 179.9° |
| C13 | C12 | C11 | H26 | 120.5° | 120.0° |
| C13 | C12 | C11 | H27 | 120.5° | 120.0° |
| C13 | C12 | C11 | C9 | 61.3° | 180.0° |
| C12 | C13 | C14 | H28 | 0.3° | 0.1° |
| C13 | C12 | C11 | H24 | 58.9° | 60.0° |
| C13 | C12 | C11 | H25 | 178.4° | 59.9° |
| C13 | C12 | H26 | H27 | 118.4° | 120.1° |
| C12 | C13 | C18 | H32 | 0.7° | 0.0° |
| C12 | C11 | C9 | N8 | 122.7° | 180.0° |
| C12 | C11 | C9 | O10 | 57.8° | 0.1° |
| C12 | C11 | C9 | H24 | 120.3° | 120.0° |
| C12 | C11 | C9 | H25 | 120.3° | 120.1° |
| C12 | C11 | H24 | H25 | 119.2° | 120.0° |
| C11 | C12 | H26 | H27 | 118.4° | 119.9° |
| N7 | N5 | C4 | H6 | 180.0° | 179.5° |
| N7 | N5 | C4 | N8 | 178.2° | 179.8° |
| N7 | N5 | C4 | C3 | 1.9° | 0.4° |
| N5 | N7 | C2 | C1 | 179.6° | 179.7° |
| N5 | N7 | C2 | C3 | 0.1° | 0.3° |
| C4 | N5 | N7 | C2 | 1.1° | 0.4° |
| N5 | C4 | N8 | C3 | 175.6° | 179.7° |
| N5 | C4 | C3 | C2 | 2.0° | 0.3° |
| N5 | C4 | N8 | C9 | 19.6° | 179.7° |
| N5 | C4 | C3 | H22 | 178.1° | 179.7° |
| N5 | C4 | N8 | H23 | 160.4° | 0.3° |
| N7 | C2 | C3 | C4 | 1.3° | 0.0° |
| N7 | C2 | C1 | C3 | 179.6° | 179.9° |
| N7 | C2 | C3 | H22 | 178.7° | 180.0° |
| N7 | C2 | C1 | H19 | 0.0° | 89.9° |
| N7 | C2 | C1 | H21 | 120.0° | 30.1° |
| N7 | C2 | C1 | H20 | 120.0° | 150.1° |
| C2 | N7 | N5 | H6 | 178.9° | 180.0° |
| N8 | C4 | C3 | C2 | 178.2° | 180.0° |
| C4 | N8 | C9 | H23 | 180.0° | 180.0° |
| C4 | N8 | C9 | O10 | 2.4° | 0.1° |
| C4 | N8 | C9 | C11 | 178.1° | 180.0° |
| N8 | C4 | C3 | H22 | 1.8° | 0.0° |
| N8 | C4 | N5 | H6 | 1.9° | 0.3° |
| C4 | C3 | C2 | C1 | 178.4° | 180.0° |
| C4 | C3 | C2 | H22 | 180.0° | 180.0° |
| C3 | C4 | N8 | C9 | 164.8° | 0.0° |
| C3 | C4 | N5 | H6 | 178.1° | 180.0° |
| C3 | C4 | N8 | H23 | 15.2° | 180.0° |
| C1 | C2 | C3 | H22 | 1.6° | 0.0° |
| C2 | C1 | H19 | H21 | 120.0° | 120.0° |
| C2 | C1 | H19 | H20 | 120.0° | 120.0° |
| C2 | C1 | H21 | H20 | 120.0° | 120.0° |
| C3 | C2 | C1 | H19 | 179.7° | 90.0° |
| C3 | C2 | C1 | H21 | 60.4° | 150.0° |
| C3 | C2 | C1 | H20 | 59.6° | 30.0° |
| N8 | C9 | O10 | C11 | 179.5° | 179.9° |
| N8 | C9 | C11 | H24 | 2.4° | 60.1° |
| N8 | C9 | C11 | H25 | 117.1° | 59.9° |
| O10 | C9 | C11 | H24 | 178.1° | 120.0° |
| O10 | C9 | C11 | H25 | 62.4° | 120.0° |
| O10 | C9 | N8 | H23 | 177.6° | 179.9° |
| C9 | C11 | H24 | H25 | 119.2° | 120.1° |
| C9 | C11 | C12 | H26 | 178.2° | 60.0° |
| C9 | C11 | C12 | H27 | 59.2° | 59.9° |
| C11 | C9 | N8 | H23 | 1.9° | 0.0° |
| H28 | C14 | C15 | H29 | 0.5° | 0.2° |
| H24 | C11 | C12 | H26 | 61.6° | 180.0° |
| H24 | C11 | C12 | H27 | 179.5° | 60.0° |
| H25 | C11 | C12 | H26 | 57.9° | 60.1° |
| H25 | C11 | C12 | H27 | 61.0° | 180.0° |
| H19 | C1 | H21 | H20 | 120.0° | 120.0° |
| H29 | C15 | C16 | H30 | 0.2° | 0.3° |
| H30 | C16 | C17 | H31 | 0.2° | 0.3° |
| H31 | C17 | C18 | H32 | 0.3° | 0.3° |
