A1L2K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C6 | sing | 1.38Å | 1.45Å | |
| C6 | N3 | doub | 1.33Å | 1.25Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.52Å | Aromatic |
| N3 | C2 | sing | 1.33Å | 1.45Å | Aromatic |
| CL1 | C7 | sing | 1.74Å | 1.78Å | |
| C7 | N2 | doub | 1.31Å | 1.25Å | Aromatic |
| C2 | N5 | sing | 1.38Å | 1.45Å | |
| C2 | C1 | doub | 1.40Å | 1.31Å | Aromatic |
| N2 | C1 | sing | 1.33Å | 1.45Å | Aromatic |
| C1 | C3 | sing | 1.47Å | 1.52Å | |
| C3 | O1 | doub | 1.22Å | 1.18Å | |
| C3 | N1 | sing | 1.35Å | 1.45Å | |
| N1 | C5 | sing | 1.38Å | 1.45Å | |
| C5 | N4 | sing | 1.38Å | 1.45Å | |
| C5 | N6 | doub | 1.30Å | 1.25Å | |
| N4 | C4 | sing | 1.40Å | 1.45Å | |
| C9 | C11 | doub | 1.38Å | 1.31Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.53Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.52Å | Aromatic |
| C4 | C8 | doub | 1.39Å | 1.31Å | Aromatic |
| C8 | C10 | sing | 1.38Å | 1.52Å | Aromatic |
| C12 | C10 | doub | 1.38Å | 1.32Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| N6 | H11 | sing | 0.97Å | 1.00Å | |
| N7 | H14 | sing | 0.97Å | 1.00Å | |
| N7 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C6 | N3 | 119.4° | 119.9° |
| N7 | C6 | C7 | 120.1° | 119.9° |
| C6 | N7 | H14 | 109.5° | 120.0° |
| C6 | N7 | H15 | 109.4° | 120.0° |
| N3 | C6 | C7 | 120.5° | 120.1° |
| C6 | N3 | C2 | 119.6° | 119.9° |
| C6 | C7 | CL1 | 120.6° | 119.9° |
| C6 | C7 | N2 | 119.8° | 120.2° |
| N3 | C2 | N5 | 120.6° | 120.1° |
| N3 | C2 | C1 | 119.8° | 119.9° |
| CL1 | C7 | N2 | 119.7° | 119.9° |
| C7 | N2 | C1 | 119.6° | 120.1° |
| N5 | C2 | C1 | 119.6° | 120.1° |
| C2 | N5 | H9 | 109.5° | 120.0° |
| C2 | N5 | H10 | 109.4° | 120.0° |
| C2 | C1 | N2 | 120.7° | 119.8° |
| C2 | C1 | C3 | 118.6° | 120.1° |
| N2 | C1 | C3 | 120.7° | 120.1° |
| C1 | C3 | O1 | 118.5° | 120.0° |
| C1 | C3 | N1 | 120.2° | 120.0° |
| O1 | C3 | N1 | 121.3° | 120.0° |
| C3 | N1 | C5 | 121.1° | 120.0° |
| C3 | N1 | H7 | 119.4° | 120.0° |
| N1 | C5 | N4 | 108.5° | 120.0° |
| N1 | C5 | N6 | 108.0° | 120.0° |
| C5 | N1 | H7 | 119.5° | 120.0° |
| N4 | C5 | N6 | 108.2° | 120.0° |
| C5 | N4 | C4 | 119.9° | 120.0° |
| C5 | N4 | H8 | 120.1° | 120.0° |
| C5 | N6 | H11 | 112.0° | 120.0° |
| N4 | C4 | C9 | 120.5° | 120.0° |
| N4 | C4 | C8 | 119.4° | 120.1° |
| C4 | N4 | H8 | 120.0° | 120.0° |
| C11 | C9 | C4 | 120.2° | 119.9° |
| C9 | C11 | C12 | 119.6° | 120.1° |
| C9 | C11 | H2 | 120.2° | 120.0° |
| C11 | C9 | H6 | 119.9° | 120.0° |
| C9 | C4 | C8 | 120.1° | 119.9° |
| C4 | C9 | H6 | 119.9° | 120.0° |
| C11 | C12 | C10 | 120.1° | 120.1° |
| C12 | C11 | H2 | 120.2° | 119.9° |
| C11 | C12 | H3 | 120.0° | 119.9° |
| C4 | C8 | C10 | 119.6° | 119.9° |
| C4 | C8 | H5 | 120.2° | 120.1° |
| C8 | C10 | C12 | 120.3° | 120.1° |
| C8 | C10 | H1 | 119.8° | 119.9° |
| C10 | C8 | H5 | 120.2° | 120.1° |
| C12 | C10 | H1 | 119.9° | 120.0° |
| C10 | C12 | H3 | 119.9° | 119.9° |
| H9 | N5 | H10 | 109.5° | 120.0° |
| H14 | N7 | H15 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C6 | N3 | C7 | 179.9° | 179.7° |
| N7 | C6 | N3 | C2 | 179.9° | 179.9° |
| N7 | C6 | C7 | CL1 | 0.1° | 0.3° |
| N7 | C6 | C7 | N2 | 179.8° | 179.9° |
| C6 | N7 | H14 | H15 | 120.0° | 179.9° |
| N3 | C6 | C7 | CL1 | 180.0° | 180.0° |
| N3 | C6 | C7 | N2 | 0.3° | 0.3° |
| C6 | N3 | C2 | N5 | 179.7° | 180.0° |
| C6 | N3 | C2 | C1 | 0.1° | 0.1° |
| N3 | C6 | N7 | H14 | 0.0° | 0.1° |
| N3 | C6 | N7 | H15 | 120.0° | 180.0° |
| C7 | C6 | N3 | C2 | 0.1° | 0.3° |
| C6 | C7 | CL1 | N2 | 179.7° | 179.7° |
| C6 | C7 | N2 | C1 | 0.2° | 0.1° |
| C7 | C6 | N7 | H14 | 180.0° | 179.7° |
| C7 | C6 | N7 | H15 | 60.1° | 0.3° |
| N3 | C2 | N5 | C1 | 179.6° | 179.9° |
| N3 | C2 | C1 | N2 | 0.2° | 0.4° |
| N3 | C2 | C1 | C3 | 180.0° | 180.0° |
| N3 | C2 | N5 | H9 | 0.0° | 151.1° |
| N3 | C2 | N5 | H10 | 120.0° | 28.8° |
| CL1 | C7 | N2 | C1 | 179.9° | 179.7° |
| C7 | N2 | C1 | C2 | 0.1° | 0.4° |
| C7 | N2 | C1 | C3 | 179.8° | 180.0° |
| N5 | C2 | C1 | N2 | 179.8° | 179.7° |
| N5 | C2 | C1 | C3 | 0.5° | 0.0° |
| C2 | N5 | H9 | H10 | 120.0° | 180.0° |
| C2 | C1 | N2 | C3 | 179.7° | 179.6° |
| C2 | C1 | C3 | O1 | 2.1° | 5.8° |
| C2 | C1 | C3 | N1 | 178.0° | 174.2° |
| C1 | C2 | N5 | H9 | 179.6° | 28.8° |
| C1 | C2 | N5 | H10 | 60.4° | 151.2° |
| N2 | C1 | C3 | O1 | 178.2° | 174.6° |
| N2 | C1 | C3 | N1 | 1.8° | 5.4° |
| C1 | C3 | O1 | N1 | 179.9° | 180.0° |
| C1 | C3 | N1 | C5 | 179.6° | 180.0° |
| C1 | C3 | N1 | H7 | 0.4° | 0.0° |
| O1 | C3 | N1 | C5 | 0.5° | 0.0° |
| O1 | C3 | N1 | H7 | 179.5° | 180.0° |
| C3 | N1 | C5 | H7 | 180.0° | 180.0° |
| C3 | N1 | C5 | N4 | 53.0° | 180.0° |
| C3 | N1 | C5 | N6 | 170.1° | 0.1° |
| N1 | C5 | N4 | N6 | 117.0° | 179.9° |
| N1 | C5 | N4 | C4 | 126.8° | 5.7° |
| N1 | C5 | N4 | H8 | 53.2° | 174.2° |
| N1 | C5 | N6 | H11 | 117.4° | 175.6° |
| C5 | N4 | C4 | H8 | 180.0° | 180.0° |
| C5 | N4 | C4 | C9 | 45.9° | 139.2° |
| C5 | N4 | C4 | C8 | 134.1° | 40.8° |
| N4 | C5 | N1 | H7 | 127.0° | 0.0° |
| N4 | C5 | N6 | H11 | 0.0° | 4.4° |
| N6 | C5 | N4 | C4 | 116.2° | 174.2° |
| N6 | C5 | N1 | H7 | 9.9° | 180.0° |
| N6 | C5 | N4 | H8 | 63.8° | 5.8° |
| N4 | C4 | C9 | C11 | 179.8° | 179.7° |
| N4 | C4 | C9 | C8 | 179.9° | 179.9° |
| N4 | C4 | C8 | C10 | 179.7° | 180.0° |
| N4 | C4 | C8 | H5 | 0.3° | 0.1° |
| N4 | C4 | C9 | H6 | 0.3° | 0.0° |
| C11 | C9 | C4 | H6 | 180.0° | 179.7° |
| C9 | C11 | C12 | H2 | 180.0° | 180.0° |
| C11 | C9 | C4 | C8 | 0.2° | 0.2° |
| C9 | C11 | C12 | C10 | 0.2° | 0.0° |
| C9 | C11 | C12 | H3 | 179.8° | 180.0° |
| C4 | C9 | C11 | C12 | 0.1° | 0.3° |
| C9 | C4 | C8 | C10 | 0.2° | 0.0° |
| C4 | C9 | C11 | H2 | 179.8° | 179.7° |
| C9 | C4 | C8 | H5 | 179.8° | 180.0° |
| C9 | C4 | N4 | H8 | 134.1° | 40.8° |
| C11 | C12 | C10 | C8 | 0.2° | 0.3° |
| C11 | C12 | C10 | H3 | 180.0° | 180.0° |
| C11 | C12 | C10 | H1 | 179.8° | 180.0° |
| C12 | C11 | C9 | H6 | 179.8° | 180.0° |
| C4 | C8 | C10 | H5 | 180.0° | 180.0° |
| C4 | C8 | C10 | C12 | 0.2° | 0.3° |
| C4 | C8 | C10 | H1 | 179.7° | 180.0° |
| C8 | C4 | C9 | H6 | 179.8° | 180.0° |
| C8 | C4 | N4 | H8 | 45.9° | 139.2° |
| C8 | C10 | C12 | H1 | 180.0° | 179.7° |
| C8 | C10 | C12 | H3 | 179.8° | 179.8° |
| C10 | C12 | C11 | H2 | 179.8° | 180.0° |
| C12 | C10 | C8 | H5 | 179.7° | 179.7° |
| H1 | C10 | C12 | H3 | 0.2° | 0.0° |
| H1 | C10 | C8 | H5 | 0.3° | 0.0° |
| H2 | C11 | C12 | H3 | 0.2° | 0.0° |
| H2 | C11 | C9 | H6 | 0.2° | 0.0° |
