A1BL3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL14 | C12 | sing | 1.74Å | 1.71Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | N9 | sing | 1.39Å | 1.38Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| N9 | C7 | sing | 1.32Å | 1.33Å | |
| C10 | C2 | sing | 1.36Å | 1.37Å | Aromatic |
| C2 | S3 | sing | 1.77Å | 1.76Å | |
| O8 | C7 | doub | 1.22Å | 1.21Å | |
| C7 | N6 | sing | 1.35Å | 1.36Å | |
| O4 | S3 | doub | 1.42Å | 1.42Å | |
| N6 | S3 | sing | 1.68Å | 1.66Å | |
| S3 | O5 | doub | 1.42Å | 1.42Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| N6 | H4 | sing | 0.97Å | 1.00Å | |
| N9 | H5 | sing | 0.97Å | 1.00Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL14 | C12 | C13 | 115.1° | 119.5° |
| CL14 | C12 | C11 | 122.1° | 119.6° |
| C13 | C12 | C11 | 122.8° | 120.9° |
| C12 | C13 | C1 | 119.7° | 119.9° |
| C12 | C13 | H7 | 120.2° | 120.1° |
| C12 | C11 | C15 | 123.0° | 120.1° |
| C12 | C11 | C10 | 117.5° | 119.7° |
| C13 | C1 | N9 | 121.2° | 121.4° |
| C13 | C1 | C2 | 117.2° | 118.2° |
| C1 | C13 | H7 | 120.2° | 120.0° |
| C15 | C11 | C10 | 119.5° | 120.2° |
| C11 | C15 | H1 | 109.5° | 109.5° |
| C11 | C15 | H2 | 109.5° | 109.5° |
| C11 | C15 | H3 | 109.5° | 109.4° |
| C11 | C10 | C2 | 119.2° | 119.2° |
| C11 | C10 | H6 | 120.4° | 120.3° |
| N9 | C1 | C2 | 121.4° | 120.5° |
| C1 | N9 | C7 | 129.8° | 130.5° |
| C1 | N9 | H5 | 115.1° | 114.8° |
| C1 | C2 | C10 | 123.5° | 122.2° |
| C1 | C2 | S3 | 113.6° | 115.1° |
| N9 | C7 | O8 | 117.3° | 116.8° |
| N9 | C7 | N6 | 126.2° | 126.4° |
| C7 | N9 | H5 | 115.1° | 114.7° |
| C10 | C2 | S3 | 122.8° | 122.7° |
| C2 | C10 | H6 | 120.4° | 120.5° |
| C2 | S3 | O4 | 108.2° | 105.6° |
| C2 | S3 | N6 | 113.9° | 112.7° |
| C2 | S3 | O5 | 99.7° | 105.5° |
| O8 | C7 | N6 | 116.5° | 116.8° |
| C7 | N6 | S3 | 114.2° | 114.8° |
| C7 | N6 | H4 | 122.9° | 122.5° |
| O4 | S3 | N6 | 110.0° | 105.4° |
| O4 | S3 | O5 | 121.4° | 122.3° |
| N6 | S3 | O5 | 103.5° | 105.6° |
| S3 | N6 | H4 | 122.9° | 122.6° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H1 | C15 | H3 | 109.4° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL14 | C12 | C13 | C11 | 179.3° | 179.9° |
| CL14 | C12 | C13 | C1 | 179.9° | 180.0° |
| CL14 | C12 | C11 | C15 | 1.1° | 0.1° |
| CL14 | C12 | C11 | C10 | 179.1° | 179.8° |
| CL14 | C12 | C13 | H7 | 0.1° | 0.1° |
| C12 | C13 | C1 | H7 | 180.0° | 179.9° |
| C13 | C12 | C11 | C15 | 179.7° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C12 | C13 | C1 | N9 | 177.1° | 180.0° |
| C12 | C13 | C1 | C2 | 2.3° | 0.2° |
| C11 | C12 | C13 | C1 | 0.7° | 0.1° |
| C12 | C11 | C15 | C10 | 179.8° | 179.9° |
| C12 | C11 | C10 | C2 | 0.8° | 0.1° |
| C12 | C11 | C15 | H1 | 89.9° | 89.9° |
| C12 | C11 | C15 | H2 | 150.1° | 30.2° |
| C12 | C11 | C15 | H3 | 30.1° | 150.2° |
| C12 | C11 | C10 | H6 | 179.2° | 179.8° |
| C11 | C12 | C13 | H7 | 179.3° | 180.0° |
| C13 | C1 | N9 | C2 | 174.6° | 179.8° |
| C13 | C1 | N9 | C7 | 171.0° | 179.8° |
| C13 | C1 | C2 | C10 | 3.4° | 0.2° |
| C13 | C1 | C2 | S3 | 179.6° | 179.8° |
| C13 | C1 | N9 | H5 | 9.0° | 0.3° |
| C15 | C11 | C10 | C2 | 179.4° | 180.0° |
| C11 | C15 | H1 | H2 | 120.0° | 120.1° |
| C11 | C15 | H1 | H3 | 120.0° | 119.9° |
| C11 | C15 | H2 | H3 | 120.0° | 120.0° |
| C15 | C11 | C10 | H6 | 0.6° | 0.1° |
| C11 | C10 | C2 | C1 | 2.7° | 0.0° |
| C11 | C10 | C2 | H6 | 180.0° | 179.9° |
| C11 | C10 | C2 | S3 | 179.4° | 179.9° |
| C10 | C11 | C15 | H1 | 89.9° | 90.0° |
| C10 | C11 | C15 | H2 | 30.1° | 150.0° |
| C10 | C11 | C15 | H3 | 150.1° | 30.0° |
| C1 | N9 | C7 | H5 | 180.0° | 179.9° |
| N9 | C1 | C2 | C10 | 178.2° | 180.0° |
| N9 | C1 | C2 | S3 | 4.8° | 0.0° |
| C1 | N9 | C7 | O8 | 175.1° | 179.9° |
| C1 | N9 | C7 | N6 | 5.6° | 0.1° |
| N9 | C1 | C13 | H7 | 2.9° | 0.1° |
| C2 | C1 | N9 | C7 | 3.6° | 0.1° |
| C1 | C2 | C10 | S3 | 176.7° | 179.9° |
| C1 | C2 | S3 | O4 | 133.2° | 114.5° |
| C1 | C2 | S3 | N6 | 10.5° | 0.0° |
| C1 | C2 | S3 | O5 | 99.0° | 114.7° |
| C2 | C1 | N9 | H5 | 176.4° | 179.9° |
| C1 | C2 | C10 | H6 | 177.3° | 179.9° |
| C2 | C1 | C13 | H7 | 177.7° | 179.8° |
| N9 | C7 | O8 | N6 | 179.4° | 180.0° |
| N9 | C7 | N6 | S3 | 2.0° | 0.0° |
| N9 | C7 | N6 | H4 | 178.0° | 180.0° |
| C10 | C2 | S3 | O4 | 49.8° | 65.4° |
| C10 | C2 | S3 | N6 | 172.5° | 180.0° |
| C10 | C2 | S3 | O5 | 77.9° | 65.3° |
| C2 | S3 | N6 | C7 | 9.2° | 0.0° |
| C2 | S3 | O4 | N6 | 125.0° | 119.5° |
| C2 | S3 | O4 | O5 | 114.1° | 120.3° |
| C2 | S3 | N6 | O5 | 107.2° | 114.7° |
| C2 | S3 | N6 | H4 | 170.9° | 180.0° |
| S3 | C2 | C10 | H6 | 0.6° | 0.0° |
| O8 | C7 | N6 | S3 | 177.3° | 180.0° |
| O8 | C7 | N6 | H4 | 2.7° | 0.0° |
| O8 | C7 | N9 | H5 | 4.9° | 0.0° |
| C7 | N6 | S3 | O4 | 130.8° | 114.6° |
| C7 | N6 | S3 | H4 | 180.0° | 180.0° |
| C7 | N6 | S3 | O5 | 98.1° | 114.7° |
| N6 | C7 | N9 | H5 | 174.4° | 180.0° |
| O4 | S3 | N6 | O5 | 131.1° | 130.7° |
| O4 | S3 | N6 | H4 | 49.2° | 65.4° |
| O5 | S3 | N6 | H4 | 81.9° | 65.3° |
| H1 | C15 | H2 | H3 | 120.0° | 120.0° |
