A1H6K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C1 | sing | 1.74Å | 1.73Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.50Å | |
| C7 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.40Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | C10 | sing | 1.37Å | 1.40Å | Aromatic |
| N2 | C12 | sing | 1.36Å | 1.36Å | Aromatic |
| C10 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.40Å | Aromatic |
| N3 | C11 | sing | 1.33Å | 1.33Å | Aromatic |
| C11 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | O2 | doub | 1.21Å | 1.25Å | |
| C14 | O1 | sing | 1.34Å | 1.25Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C6 | 119.8° | 119.9° |
| CL1 | C1 | C2 | 119.7° | 119.9° |
| C6 | C1 | C2 | 120.5° | 120.2° |
| C1 | C6 | C5 | 119.8° | 120.2° |
| C1 | C6 | H2 | 120.1° | 119.9° |
| C1 | C2 | C3 | 119.7° | 120.2° |
| C1 | C2 | H6 | 120.2° | 119.9° |
| C6 | C5 | C4 | 120.8° | 119.8° |
| C6 | C5 | H1 | 119.6° | 120.1° |
| C5 | C6 | H2 | 120.1° | 119.9° |
| C2 | C3 | C4 | 120.9° | 119.8° |
| C2 | C3 | H5 | 119.5° | 120.1° |
| C3 | C2 | H6 | 120.2° | 119.9° |
| C5 | C4 | C3 | 118.4° | 119.8° |
| C5 | C4 | C7 | 121.0° | 120.1° |
| C4 | C5 | H1 | 119.6° | 120.0° |
| C3 | C4 | C7 | 120.7° | 120.1° |
| C4 | C3 | H5 | 119.5° | 120.1° |
| C4 | C7 | C8 | 122.2° | 119.7° |
| C4 | C7 | N1 | 115.4° | 119.6° |
| C8 | C7 | N1 | 122.4° | 120.7° |
| C7 | C8 | C9 | 120.8° | 120.1° |
| C7 | C8 | H3 | 119.6° | 119.9° |
| C7 | N1 | N2 | 114.9° | 120.5° |
| C8 | C9 | C10 | 118.1° | 119.2° |
| C9 | C8 | H3 | 119.6° | 120.0° |
| C8 | C9 | H4 | 121.0° | 120.4° |
| N1 | N2 | C10 | 127.6° | 120.1° |
| N1 | N2 | C12 | 127.2° | 132.9° |
| C9 | C10 | N2 | 116.2° | 119.3° |
| C9 | C10 | N3 | 132.4° | 132.6° |
| C10 | C9 | H4 | 121.0° | 120.4° |
| C10 | N2 | C12 | 105.1° | 107.0° |
| N2 | C10 | N3 | 111.4° | 108.0° |
| N2 | C12 | C11 | 106.6° | 107.2° |
| N2 | C12 | H8 | 126.7° | 126.4° |
| C10 | N3 | C11 | 104.7° | 109.1° |
| C12 | C11 | N3 | 112.1° | 108.6° |
| C12 | C11 | C13 | 127.4° | 125.7° |
| C11 | C12 | H8 | 126.7° | 126.4° |
| N3 | C11 | C13 | 120.6° | 125.7° |
| C11 | C13 | C14 | 113.5° | 109.5° |
| C11 | C13 | H9 | 108.5° | 109.4° |
| C11 | C13 | H10 | 108.4° | 109.5° |
| C13 | C14 | O2 | 118.1° | 120.0° |
| C13 | C14 | O1 | 119.2° | 120.0° |
| C14 | C13 | H9 | 108.4° | 109.5° |
| C14 | C13 | H10 | 108.5° | 109.5° |
| O2 | C14 | O1 | 122.7° | 120.0° |
| C14 | O1 | H7 | 109.5° | 117.0° |
| H9 | C13 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C6 | C2 | 180.0° | 179.6° |
| CL1 | C1 | C6 | C5 | 180.0° | 179.9° |
| CL1 | C1 | C2 | C3 | 180.0° | 180.0° |
| CL1 | C1 | C6 | H2 | 0.0° | 0.1° |
| CL1 | C1 | C2 | H6 | 0.0° | 0.4° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.4° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H1 | 179.9° | 180.0° |
| C6 | C1 | C2 | H6 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.3° |
| C1 | C2 | C3 | H6 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C2 | C1 | C6 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C6 | C5 | C4 | C7 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.3° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 180.0° | 179.9° |
| C5 | C4 | C3 | C7 | 179.9° | 179.7° |
| C5 | C4 | C7 | C8 | 28.4° | 180.0° |
| C5 | C4 | C7 | N1 | 151.6° | 0.3° |
| C4 | C5 | C6 | H2 | 179.9° | 180.0° |
| C5 | C4 | C3 | H5 | 179.9° | 179.7° |
| C3 | C4 | C7 | C8 | 151.5° | 0.3° |
| C3 | C4 | C7 | N1 | 28.5° | 180.0° |
| C3 | C4 | C5 | H1 | 179.9° | 179.7° |
| C4 | C3 | C2 | H6 | 180.0° | 179.7° |
| C4 | C7 | C8 | N1 | 180.0° | 179.7° |
| C4 | C7 | C8 | C9 | 180.0° | 180.0° |
| C4 | C7 | N1 | N2 | 180.0° | 179.8° |
| C7 | C4 | C5 | H1 | 0.0° | 0.0° |
| C4 | C7 | C8 | H3 | 0.0° | 0.1° |
| C7 | C4 | C3 | H5 | 0.1° | 0.1° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C8 | C7 | N1 | N2 | 0.0° | 0.5° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| N1 | C7 | C8 | C9 | 0.0° | 0.3° |
| C7 | N1 | N2 | C10 | 0.0° | 0.5° |
| C7 | N1 | N2 | C12 | 180.0° | 180.0° |
| N1 | C7 | C8 | H3 | 180.0° | 179.8° |
| C8 | C9 | C10 | H4 | 180.0° | 179.9° |
| C8 | C9 | C10 | N2 | 0.0° | 0.1° |
| C8 | C9 | C10 | N3 | 179.9° | 180.0° |
| N1 | N2 | C10 | C9 | 0.0° | 0.3° |
| N1 | N2 | C10 | C12 | 180.0° | 179.6° |
| N1 | N2 | C10 | N3 | 180.0° | 179.8° |
| N1 | N2 | C12 | C11 | 179.9° | 179.7° |
| N1 | N2 | C12 | H8 | 0.1° | 0.1° |
| C9 | C10 | N2 | N3 | 180.0° | 179.9° |
| C9 | C10 | N2 | C12 | 180.0° | 179.9° |
| C9 | C10 | N3 | C11 | 179.9° | 180.0° |
| C10 | C9 | C8 | H3 | 180.0° | 180.0° |
| C10 | N2 | C12 | C11 | 0.1° | 0.2° |
| N2 | C10 | N3 | C11 | 0.0° | 0.0° |
| N2 | C10 | C9 | H4 | 180.0° | 180.0° |
| C10 | N2 | C12 | H8 | 179.9° | 179.5° |
| C12 | N2 | C10 | N3 | 0.0° | 0.1° |
| N2 | C12 | C11 | H8 | 180.0° | 179.7° |
| N2 | C12 | C11 | N3 | 0.1° | 0.2° |
| N2 | C12 | C11 | C13 | 179.9° | 179.9° |
| C10 | N3 | C11 | C12 | 0.1° | 0.1° |
| C10 | N3 | C11 | C13 | 179.9° | 180.0° |
| N3 | C10 | C9 | H4 | 0.1° | 0.0° |
| C12 | C11 | N3 | C13 | 179.8° | 179.9° |
| C12 | C11 | C13 | C14 | 178.4° | 125.1° |
| C12 | C11 | C13 | H9 | 57.8° | 114.9° |
| C12 | C11 | C13 | H10 | 61.0° | 5.1° |
| N3 | C11 | C13 | C14 | 1.9° | 55.0° |
| N3 | C11 | C12 | H8 | 179.9° | 179.5° |
| N3 | C11 | C13 | H9 | 122.5° | 65.0° |
| N3 | C11 | C13 | H10 | 118.7° | 175.0° |
| C11 | C13 | C14 | H9 | 120.6° | 120.0° |
| C11 | C13 | C14 | H10 | 120.6° | 120.0° |
| C11 | C13 | C14 | O2 | 86.3° | 0.0° |
| C11 | C13 | C14 | O1 | 93.8° | 180.0° |
| C13 | C11 | C12 | H8 | 0.1° | 0.4° |
| C11 | C13 | H9 | H10 | 118.1° | 120.0° |
| C13 | C14 | O2 | O1 | 179.9° | 179.9° |
| C13 | C14 | O1 | H7 | 179.9° | 179.9° |
| C14 | C13 | H9 | H10 | 118.2° | 120.0° |
| O2 | C14 | O1 | H7 | 0.0° | 0.0° |
| O2 | C14 | C13 | H9 | 153.1° | 119.9° |
| O2 | C14 | C13 | H10 | 34.3° | 120.0° |
| O1 | C14 | C13 | H9 | 26.8° | 60.0° |
| O1 | C14 | C13 | H10 | 145.6° | 60.0° |
| H1 | C5 | C6 | H2 | 0.1° | 0.0° |
| H3 | C8 | C9 | H4 | 0.0° | 0.1° |
| H5 | C3 | C2 | H6 | 0.0° | 0.3° |
