A1JHC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C11 | sing | 1.74Å | 1.75Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
| C13 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| O3 | C6 | sing | 1.43Å | 1.45Å | |
| O3 | C5 | sing | 1.36Å | 1.37Å | |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| C15 | C1 | sing | 1.48Å | 1.41Å | |
| C15 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| C3 | C2 | sing | 1.48Å | 1.44Å | |
| N1 | N2 | sing | 1.40Å | 1.41Å | |
| C2 | N2 | sing | 1.35Å | 1.36Å | |
| C2 | O2 | doub | 1.21Å | 1.25Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C11 | C10 | 118.5° | 120.0° |
| CL1 | C11 | C12 | 120.9° | 120.0° |
| C10 | C11 | C12 | 120.6° | 120.0° |
| C11 | C10 | C9 | 119.3° | 119.9° |
| C11 | C10 | H8 | 120.4° | 120.1° |
| C11 | C12 | C7 | 120.0° | 120.0° |
| C11 | C12 | H9 | 120.0° | 120.0° |
| C10 | C9 | C8 | 120.7° | 120.0° |
| C10 | C9 | H7 | 119.7° | 120.0° |
| C9 | C10 | H8 | 120.3° | 120.0° |
| C12 | C7 | C8 | 118.8° | 120.0° |
| C12 | C7 | C6 | 121.3° | 120.0° |
| C7 | C12 | H9 | 120.0° | 120.0° |
| C9 | C8 | C7 | 120.7° | 120.0° |
| C9 | C8 | H6 | 119.6° | 120.0° |
| C8 | C9 | H7 | 119.6° | 120.0° |
| C8 | C7 | C6 | 119.9° | 120.0° |
| C7 | C8 | H6 | 119.7° | 120.0° |
| C7 | C6 | O3 | 110.9° | 109.5° |
| C7 | C6 | H5 | 109.1° | 109.5° |
| C7 | C6 | H4 | 109.1° | 109.5° |
| C14 | C13 | C5 | 120.3° | 120.5° |
| C13 | C14 | C15 | 120.8° | 119.7° |
| C13 | C14 | H11 | 119.6° | 120.1° |
| C14 | C13 | H10 | 119.9° | 119.8° |
| C13 | C5 | O3 | 115.7° | 119.8° |
| C13 | C5 | C4 | 120.1° | 120.4° |
| C5 | C13 | H10 | 119.9° | 119.7° |
| C6 | O3 | C5 | 118.2° | 117.0° |
| O3 | C6 | H5 | 109.1° | 109.4° |
| O3 | C6 | H4 | 109.1° | 109.5° |
| O3 | C5 | C4 | 124.2° | 119.8° |
| C14 | C15 | C1 | 119.1° | 121.5° |
| C14 | C15 | C3 | 120.1° | 119.9° |
| C15 | C14 | H11 | 119.6° | 120.1° |
| C5 | C4 | C3 | 120.1° | 119.5° |
| C5 | C4 | H3 | 119.9° | 120.2° |
| O1 | C1 | C15 | 123.0° | 120.2° |
| O1 | C1 | N1 | 119.5° | 120.3° |
| C1 | C15 | C3 | 120.8° | 118.5° |
| C15 | C1 | N1 | 117.5° | 119.5° |
| C15 | C3 | C4 | 118.5° | 119.9° |
| C15 | C3 | C2 | 120.4° | 118.5° |
| C4 | C3 | C2 | 121.0° | 121.5° |
| C3 | C4 | H3 | 119.9° | 120.2° |
| C1 | N1 | N2 | 122.8° | 122.0° |
| C1 | N1 | H1 | 118.6° | 119.0° |
| C3 | C2 | N2 | 117.1° | 119.4° |
| C3 | C2 | O2 | 124.2° | 120.3° |
| N1 | N2 | C2 | 121.4° | 121.9° |
| N2 | N1 | H1 | 118.6° | 118.9° |
| N1 | N2 | H2 | 119.3° | 119.1° |
| N2 | C2 | O2 | 118.7° | 120.3° |
| C2 | N2 | H2 | 119.3° | 119.0° |
| H5 | C6 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C11 | C10 | C12 | 179.1° | 179.7° |
| CL1 | C11 | C10 | C9 | 179.5° | 179.7° |
| CL1 | C11 | C12 | C7 | 178.7° | 179.8° |
| CL1 | C11 | C10 | H8 | 0.5° | 0.3° |
| CL1 | C11 | C12 | H9 | 1.3° | 0.3° |
| C11 | C10 | C9 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.4° | 0.1° |
| C11 | C10 | C9 | C8 | 1.0° | 0.0° |
| C11 | C10 | C9 | H7 | 179.0° | 180.0° |
| C10 | C11 | C12 | H9 | 179.6° | 180.0° |
| C12 | C11 | C10 | C9 | 0.4° | 0.1° |
| C11 | C12 | C7 | H9 | 180.0° | 179.9° |
| C11 | C12 | C7 | C8 | 0.6° | 0.1° |
| C11 | C12 | C7 | C6 | 179.9° | 180.0° |
| C12 | C11 | C10 | H8 | 179.6° | 180.0° |
| C10 | C9 | C8 | H7 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.7° | 0.0° |
| C10 | C9 | C8 | H6 | 179.3° | 180.0° |
| C12 | C7 | C8 | C9 | 0.1° | 0.1° |
| C12 | C7 | C8 | C6 | 179.3° | 179.9° |
| C12 | C7 | C6 | O3 | 57.6° | 89.9° |
| C12 | C7 | C6 | H5 | 62.7° | 30.0° |
| C12 | C7 | C6 | H4 | 177.8° | 150.0° |
| C12 | C7 | C8 | H6 | 179.9° | 179.9° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 179.4° | 180.0° |
| C8 | C9 | C10 | H8 | 179.0° | 180.0° |
| C8 | C7 | C6 | O3 | 121.7° | 90.0° |
| C8 | C7 | C6 | H5 | 118.1° | 150.1° |
| C8 | C7 | C6 | H4 | 1.5° | 30.1° |
| C7 | C8 | C9 | H7 | 179.3° | 180.0° |
| C8 | C7 | C12 | H9 | 179.4° | 180.0° |
| C7 | C6 | O3 | H5 | 120.2° | 120.0° |
| C7 | C6 | O3 | H4 | 120.2° | 120.1° |
| C7 | C6 | O3 | C5 | 159.5° | 180.0° |
| C7 | C6 | H5 | H4 | 119.4° | 120.0° |
| C6 | C7 | C8 | H6 | 0.6° | 0.0° |
| C6 | C7 | C12 | H9 | 0.1° | 0.0° |
| C14 | C13 | C5 | H10 | 180.0° | 180.0° |
| C14 | C13 | C5 | O3 | 179.7° | 179.9° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C14 | C13 | C5 | C4 | 0.4° | 0.0° |
| C13 | C14 | C15 | C1 | 179.5° | 180.0° |
| C13 | C14 | C15 | C3 | 0.1° | 0.5° |
| C13 | C5 | O3 | C6 | 149.2° | 0.1° |
| C13 | C5 | O3 | C4 | 179.9° | 180.0° |
| C5 | C13 | C14 | C15 | 0.9° | 0.2° |
| C13 | C5 | C4 | C3 | 0.9° | 0.0° |
| C13 | C5 | C4 | H3 | 179.1° | 179.7° |
| C5 | C13 | C14 | H11 | 179.1° | 179.8° |
| C6 | O3 | C5 | C4 | 30.9° | 180.0° |
| O3 | C6 | H5 | H4 | 119.3° | 120.0° |
| O3 | C5 | C4 | C3 | 179.1° | 180.0° |
| O3 | C5 | C4 | H3 | 0.9° | 0.4° |
| C5 | O3 | C6 | H5 | 39.2° | 60.0° |
| C5 | O3 | C6 | H4 | 80.3° | 59.9° |
| O3 | C5 | C13 | H10 | 0.3° | 0.0° |
| C14 | C15 | C1 | O1 | 1.3° | 0.6° |
| C14 | C15 | C1 | C3 | 179.4° | 179.4° |
| C14 | C15 | C3 | C4 | 1.1° | 0.6° |
| C14 | C15 | C1 | N1 | 178.9° | 179.5° |
| C14 | C15 | C3 | C2 | 178.7° | 179.5° |
| C15 | C14 | C13 | H10 | 179.2° | 179.7° |
| C5 | C4 | C3 | C15 | 1.6° | 0.3° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 178.2° | 179.7° |
| C4 | C5 | C13 | H10 | 179.7° | 180.0° |
| O1 | C1 | C15 | N1 | 179.8° | 179.9° |
| O1 | C1 | C15 | C3 | 178.1° | 180.0° |
| O1 | C1 | N1 | N2 | 178.9° | 180.0° |
| O1 | C1 | N1 | H1 | 1.1° | 0.1° |
| C1 | C15 | C3 | C4 | 178.3° | 180.0° |
| C1 | C15 | C3 | C2 | 1.9° | 0.0° |
| C15 | C1 | N1 | N2 | 0.9° | 0.1° |
| C1 | C15 | C14 | H11 | 0.4° | 0.0° |
| C15 | C1 | N1 | H1 | 179.0° | 180.0° |
| C15 | C3 | C4 | C2 | 179.7° | 180.0° |
| C3 | C15 | C1 | N1 | 1.7° | 0.0° |
| C15 | C3 | C2 | N2 | 1.3° | 0.0° |
| C15 | C3 | C2 | O2 | 178.8° | 180.0° |
| C15 | C3 | C4 | H3 | 178.5° | 180.0° |
| C3 | C15 | C14 | H11 | 179.8° | 179.5° |
| C4 | C3 | C2 | N2 | 179.0° | 180.0° |
| C4 | C3 | C2 | O2 | 0.9° | 0.0° |
| C1 | N1 | N2 | H1 | 180.0° | 179.9° |
| C1 | N1 | N2 | C2 | 0.3° | 0.1° |
| C1 | N1 | N2 | H2 | 179.6° | 180.0° |
| C3 | C2 | N2 | N1 | 0.5° | 0.1° |
| C3 | C2 | N2 | O2 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 1.8° | 0.1° |
| C3 | C2 | N2 | H2 | 179.5° | 179.9° |
| N1 | N2 | C2 | H2 | 180.0° | 179.9° |
| N1 | N2 | C2 | O2 | 179.6° | 179.9° |
| C2 | N2 | N1 | H1 | 179.6° | 180.0° |
| O2 | C2 | N2 | H2 | 0.4° | 0.1° |
| H11 | C14 | C13 | H10 | 0.9° | 0.3° |
| H6 | C8 | C9 | H7 | 0.7° | 0.0° |
| H7 | C9 | C10 | H8 | 1.0° | 0.1° |
| H1 | N1 | N2 | H2 | 0.4° | 0.1° |
