A1L6Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C11 | sing | 1.74Å | 1.74Å | |
| N6 | C19 | trip | 1.14Å | 1.16Å | |
| C18 | N5 | doub | 1.31Å | 1.32Å | Aromatic |
| C18 | N4 | sing | 1.35Å | 1.35Å | Aromatic |
| C19 | C13 | sing | 1.43Å | 1.43Å | |
| C11 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | C20 | sing | 1.34Å | 1.37Å | Aromatic |
| S2 | C10 | sing | 1.75Å | 1.75Å | |
| S2 | C7 | sing | 1.80Å | 1.85Å | |
| C13 | N4 | sing | 1.41Å | 1.45Å | |
| C13 | C10 | doub | 1.38Å | 1.34Å | |
| N4 | C17 | sing | 1.37Å | 1.33Å | Aromatic |
| C10 | S3 | sing | 1.75Å | 1.72Å | |
| C8 | C7 | sing | 1.51Å | 1.53Å | |
| C8 | S3 | sing | 1.80Å | 1.81Å | |
| C9 | C7 | sing | 1.51Å | 1.53Å | |
| C9 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| C12 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C11 | C14 | 112.4° | 120.0° |
| CL1 | C11 | C9 | 129.0° | 120.0° |
| N6 | C19 | C13 | 176.5° | 180.0° |
| N5 | C18 | N4 | 111.4° | 108.7° |
| C18 | N5 | C20 | 103.4° | 109.2° |
| N5 | C18 | H10 | 124.3° | 125.6° |
| C18 | N4 | C13 | 124.5° | 126.4° |
| C18 | N4 | C17 | 109.9° | 107.2° |
| N4 | C18 | H10 | 124.3° | 125.7° |
| C19 | C13 | N4 | 121.4° | 120.0° |
| C19 | C13 | C10 | 111.8° | 120.0° |
| C14 | C11 | C9 | 118.6° | 119.9° |
| C11 | C14 | C16 | 121.8° | 120.0° |
| C11 | C14 | H6 | 119.1° | 120.0° |
| C11 | C9 | C7 | 130.1° | 120.0° |
| C11 | C9 | C12 | 118.5° | 120.0° |
| C14 | C16 | C15 | 119.8° | 120.1° |
| C16 | C14 | H6 | 119.1° | 120.0° |
| C14 | C16 | H8 | 120.1° | 120.0° |
| N5 | C20 | C17 | 111.8° | 108.0° |
| N5 | C20 | H5 | 124.1° | 126.0° |
| C10 | S2 | C7 | 93.7° | 102.4° |
| S2 | C10 | C13 | 124.7° | 124.8° |
| S2 | C10 | S3 | 115.2° | 110.4° |
| S2 | C7 | C8 | 105.6° | 112.4° |
| S2 | C7 | C9 | 117.3° | 108.4° |
| S2 | C7 | H1 | 103.2° | 109.3° |
| N4 | C13 | C10 | 126.7° | 120.0° |
| C13 | N4 | C17 | 125.6° | 126.3° |
| C13 | C10 | S3 | 120.1° | 124.8° |
| N4 | C17 | C20 | 103.5° | 106.8° |
| N4 | C17 | H9 | 128.3° | 126.6° |
| C10 | S3 | C8 | 94.3° | 102.5° |
| C7 | C8 | S3 | 103.1° | 112.3° |
| C8 | C7 | C9 | 117.3° | 108.9° |
| C8 | C7 | H1 | 106.1° | 108.9° |
| C7 | C8 | H2 | 111.0° | 108.9° |
| C7 | C8 | H3 | 111.1° | 108.9° |
| S3 | C8 | H2 | 111.0° | 109.0° |
| S3 | C8 | H3 | 111.0° | 108.9° |
| C7 | C9 | C12 | 111.3° | 120.0° |
| C9 | C7 | H1 | 106.0° | 108.8° |
| C9 | C12 | C15 | 122.0° | 120.1° |
| C9 | C12 | H4 | 119.0° | 119.9° |
| C16 | C15 | C12 | 119.3° | 120.0° |
| C16 | C15 | H7 | 120.4° | 120.0° |
| C15 | C16 | H8 | 120.1° | 120.0° |
| C17 | C20 | H5 | 124.1° | 126.0° |
| C20 | C17 | H9 | 128.3° | 126.6° |
| C15 | C12 | H4 | 119.0° | 120.0° |
| C12 | C15 | H7 | 120.4° | 120.0° |
| H2 | C8 | H3 | 109.5° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C11 | C14 | C9 | 179.3° | 179.7° |
| CL1 | C11 | C14 | C16 | 179.9° | 179.7° |
| CL1 | C11 | C9 | C7 | 1.5° | 0.3° |
| CL1 | C11 | C9 | C12 | 179.8° | 179.8° |
| CL1 | C11 | C14 | H6 | 0.1° | 0.3° |
| N6 | C19 | C13 | N4 | 178.9° | 6.2° |
| N6 | C19 | C13 | C10 | 0.1° | 173.7° |
| N5 | C18 | N4 | H10 | 180.0° | 179.6° |
| N5 | C18 | N4 | C13 | 179.6° | 179.8° |
| N5 | C18 | N4 | C17 | 0.5° | 0.2° |
| C18 | N5 | C20 | C17 | 0.6° | 0.4° |
| C18 | N5 | C20 | H5 | 179.4° | 179.8° |
| C18 | N4 | C13 | C19 | 66.4° | 115.0° |
| N4 | C18 | N5 | C20 | 0.7° | 0.4° |
| C18 | N4 | C13 | C17 | 179.9° | 180.0° |
| C18 | N4 | C13 | C10 | 112.5° | 64.9° |
| C18 | N4 | C17 | C20 | 0.1° | 0.0° |
| C18 | N4 | C17 | H9 | 179.8° | 179.9° |
| C19 | C13 | C10 | S2 | 0.2° | 0.3° |
| C19 | C13 | N4 | C10 | 178.9° | 180.0° |
| C19 | C13 | N4 | C17 | 113.7° | 65.0° |
| C19 | C13 | C10 | S3 | 179.8° | 179.9° |
| C11 | C14 | C16 | H6 | 180.0° | 180.0° |
| C14 | C11 | C9 | C7 | 179.3° | 180.0° |
| C14 | C11 | C9 | C12 | 1.1° | 0.0° |
| C11 | C14 | C16 | C15 | 0.4° | 0.0° |
| C11 | C14 | C16 | H8 | 179.6° | 180.0° |
| C9 | C11 | C14 | C16 | 0.8° | 0.0° |
| C11 | C9 | C7 | S2 | 103.5° | 154.5° |
| C11 | C9 | C7 | C8 | 23.8° | 82.9° |
| C11 | C9 | C7 | C12 | 178.4° | 180.0° |
| C11 | C9 | C12 | C15 | 1.0° | 0.0° |
| C11 | C9 | C7 | H1 | 142.0° | 35.7° |
| C11 | C9 | C12 | H4 | 179.0° | 180.0° |
| C9 | C11 | C14 | H6 | 179.2° | 180.0° |
| C14 | C16 | C15 | H8 | 180.0° | 180.0° |
| C14 | C16 | C15 | C12 | 0.3° | 0.0° |
| C14 | C16 | C15 | H7 | 179.7° | 180.0° |
| N5 | C20 | C17 | N4 | 0.3° | 0.2° |
| N5 | C20 | C17 | H5 | 180.0° | 179.8° |
| N5 | C20 | C17 | H9 | 179.8° | 179.9° |
| C20 | N5 | C18 | H10 | 179.3° | 180.0° |
| S2 | C10 | C13 | N4 | 179.2° | 179.7° |
| S2 | C10 | C13 | S3 | 179.6° | 179.6° |
| C10 | S2 | C7 | C8 | 36.5° | 0.3° |
| S2 | C10 | S3 | C8 | 22.8° | 0.3° |
| C10 | S2 | C7 | C9 | 169.3° | 120.8° |
| C10 | S2 | C7 | H1 | 74.6° | 120.8° |
| C7 | S2 | C10 | C13 | 175.3° | 179.7° |
| C7 | S2 | C10 | S3 | 4.2° | 0.1° |
| S2 | C7 | C8 | C9 | 132.7° | 120.1° |
| S2 | C7 | C8 | H1 | 109.1° | 121.3° |
| S2 | C7 | C8 | S3 | 54.7° | 0.5° |
| S2 | C7 | C9 | H1 | 114.5° | 118.8° |
| S2 | C7 | C9 | C12 | 78.2° | 25.5° |
| S2 | C7 | C8 | H2 | 64.3° | 120.3° |
| S2 | C7 | C8 | H3 | 173.6° | 121.3° |
| N4 | C13 | C10 | S3 | 1.3° | 0.0° |
| C13 | N4 | C17 | C20 | 180.0° | 180.0° |
| C13 | N4 | C17 | H9 | 0.1° | 0.1° |
| C13 | N4 | C18 | H10 | 0.5° | 0.2° |
| C10 | C13 | N4 | C17 | 67.4° | 115.0° |
| C13 | C10 | S3 | C8 | 157.7° | 180.0° |
| N4 | C17 | C20 | H9 | 180.0° | 179.9° |
| N4 | C17 | C20 | H5 | 179.7° | 180.0° |
| C17 | N4 | C18 | H10 | 179.4° | 179.9° |
| C10 | S3 | C8 | C7 | 46.8° | 0.5° |
| C10 | S3 | C8 | H2 | 72.1° | 120.2° |
| C10 | S3 | C8 | H3 | 165.8° | 121.3° |
| C7 | C8 | S3 | H2 | 119.0° | 120.8° |
| C7 | C8 | S3 | H3 | 119.0° | 120.7° |
| C8 | C7 | C9 | H1 | 118.2° | 118.6° |
| C8 | C7 | C9 | C12 | 154.6° | 97.1° |
| C7 | C8 | H2 | H3 | 123.0° | 118.5° |
| S3 | C8 | C7 | C9 | 172.6° | 120.7° |
| S3 | C8 | C7 | H1 | 54.4° | 120.8° |
| S3 | C8 | H2 | H3 | 122.9° | 118.6° |
| C7 | C9 | C12 | C15 | 179.6° | 180.0° |
| C9 | C7 | C8 | H2 | 68.5° | 0.1° |
| C9 | C7 | C8 | H3 | 53.6° | 118.6° |
| C7 | C9 | C12 | H4 | 0.4° | 0.0° |
| C9 | C12 | C15 | C16 | 0.7° | 0.0° |
| C9 | C12 | C15 | H4 | 180.0° | 180.0° |
| C12 | C9 | C7 | H1 | 36.4° | 144.3° |
| C9 | C12 | C15 | H7 | 179.4° | 180.0° |
| C16 | C15 | C12 | H7 | 180.0° | 180.0° |
| C16 | C15 | C12 | H4 | 179.3° | 180.0° |
| C15 | C16 | C14 | H6 | 179.6° | 180.0° |
| C12 | C15 | C16 | H8 | 179.7° | 180.0° |
| H1 | C7 | C8 | H2 | 173.4° | 118.4° |
| H1 | C7 | C8 | H3 | 64.5° | 0.0° |
| H4 | C12 | C15 | H7 | 0.7° | 0.0° |
| H5 | C20 | C17 | H9 | 0.3° | 0.1° |
| H6 | C14 | C16 | H8 | 0.4° | 0.0° |
| H7 | C15 | C16 | H8 | 0.3° | 0.0° |
