A1BL4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C2 | doub | 1.22Å | 1.35Å | |
| O1 | C2 | sing | 1.35Å | 1.22Å | |
| C2 | C4 | sing | 1.47Å | 1.48Å | |
| C5 | C4 | sing | 1.42Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
| C4 | C13 | doub | 1.37Å | 1.38Å | Aromatic |
| N7 | C6 | sing | 1.40Å | 1.38Å | |
| C6 | C8 | sing | 1.42Å | 1.42Å | Aromatic |
| C13 | N12 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | N12 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N9 | doub | 1.32Å | 1.32Å | Aromatic |
| N12 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| N9 | C10 | sing | 1.34Å | 1.33Å | Aromatic |
| C11 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| C10 | C14 | sing | 1.51Å | 1.51Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| N7 | H8 | sing | 0.97Å | 1.00Å | |
| N7 | H9 | sing | 0.97Å | 1.00Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C2 | O1 | 119.2° | 120.0° |
| O3 | C2 | C4 | 119.6° | 120.0° |
| O1 | C2 | C4 | 121.1° | 120.0° |
| C2 | O1 | H7 | 109.5° | 117.0° |
| C2 | C4 | C5 | 118.9° | 120.0° |
| C2 | C4 | C13 | 122.1° | 120.0° |
| C4 | C5 | C6 | 120.0° | 119.5° |
| C5 | C4 | C13 | 119.0° | 120.0° |
| C4 | C5 | H1 | 120.0° | 120.2° |
| C5 | C6 | N7 | 119.7° | 120.3° |
| C5 | C6 | C8 | 119.8° | 119.4° |
| C6 | C5 | H1 | 120.0° | 120.3° |
| C4 | C13 | N12 | 120.6° | 120.6° |
| C4 | C13 | H10 | 119.7° | 119.7° |
| N7 | C6 | C8 | 120.5° | 120.3° |
| C6 | N7 | H8 | 109.5° | 120.0° |
| C6 | N7 | H9 | 109.5° | 119.9° |
| C6 | C8 | N12 | 119.7° | 119.8° |
| C6 | C8 | N9 | 131.9° | 132.2° |
| C13 | N12 | C8 | 120.8° | 120.7° |
| C13 | N12 | C11 | 132.9° | 132.4° |
| N12 | C13 | H10 | 119.7° | 119.7° |
| N12 | C8 | N9 | 108.4° | 108.0° |
| C8 | N12 | C11 | 106.3° | 106.9° |
| C8 | N9 | C10 | 109.7° | 109.2° |
| N12 | C11 | C10 | 107.5° | 107.2° |
| N12 | C11 | H2 | 126.2° | 126.4° |
| N9 | C10 | C11 | 108.1° | 108.6° |
| N9 | C10 | C14 | 126.1° | 125.7° |
| C11 | C10 | C14 | 125.8° | 125.7° |
| C10 | C11 | H2 | 126.3° | 126.5° |
| C10 | C14 | C15 | 118.7° | 117.5° |
| C10 | C14 | C16 | 120.5° | 117.5° |
| C10 | C14 | H11 | 115.6° | 115.6° |
| C14 | C15 | C16 | 59.7° | 60.0° |
| C15 | C14 | C16 | 60.2° | 60.0° |
| C14 | C15 | H3 | 120.1° | 117.5° |
| C14 | C15 | H4 | 120.0° | 117.5° |
| C15 | C14 | H11 | 115.2° | 117.4° |
| C15 | C16 | C14 | 60.1° | 60.0° |
| C16 | C15 | H3 | 120.1° | 117.4° |
| C16 | C15 | H4 | 120.0° | 117.5° |
| C15 | C16 | H5 | 120.0° | 117.4° |
| C15 | C16 | H6 | 120.0° | 117.5° |
| C14 | C16 | H5 | 120.0° | 117.4° |
| C14 | C16 | H6 | 120.0° | 117.5° |
| C16 | C14 | H11 | 115.3° | 117.6° |
| H3 | C15 | H4 | 109.5° | 115.6° |
| H5 | C16 | H6 | 109.5° | 115.6° |
| H8 | N7 | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C2 | O1 | C4 | 179.4° | 179.7° |
| O3 | C2 | C4 | C5 | 10.1° | 180.0° |
| O3 | C2 | C4 | C13 | 170.6° | 0.2° |
| O3 | C2 | O1 | H7 | 0.0° | 0.3° |
| O1 | C2 | C4 | C5 | 169.3° | 0.3° |
| O1 | C2 | C4 | C13 | 10.0° | 180.0° |
| C2 | C4 | C5 | C13 | 179.3° | 179.8° |
| C2 | C4 | C5 | C6 | 179.5° | 179.9° |
| C2 | C4 | C13 | N12 | 179.6° | 179.8° |
| C2 | C4 | C5 | H1 | 0.5° | 0.0° |
| C4 | C2 | O1 | H7 | 179.4° | 180.0° |
| C2 | C4 | C13 | H10 | 0.4° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | N7 | 179.9° | 180.0° |
| C4 | C5 | C6 | C8 | 0.1° | 0.1° |
| C5 | C4 | C13 | N12 | 0.3° | 0.5° |
| C5 | C4 | C13 | H10 | 179.7° | 179.8° |
| C6 | C5 | C4 | C13 | 0.1° | 0.2° |
| C5 | C6 | N7 | C8 | 180.0° | 179.9° |
| C5 | C6 | C8 | N12 | 0.1° | 0.1° |
| C5 | C6 | C8 | N9 | 179.6° | 180.0° |
| C5 | C6 | N7 | H8 | 180.0° | 0.0° |
| C5 | C6 | N7 | H9 | 60.0° | 179.9° |
| C4 | C13 | N12 | H10 | 180.0° | 179.7° |
| C4 | C13 | N12 | C8 | 0.3° | 0.5° |
| C4 | C13 | N12 | C11 | 179.6° | 179.8° |
| C13 | C4 | C5 | H1 | 179.8° | 179.8° |
| N7 | C6 | C8 | N12 | 179.9° | 180.0° |
| N7 | C6 | C8 | N9 | 0.4° | 0.1° |
| N7 | C6 | C5 | H1 | 0.0° | 0.1° |
| C6 | N7 | H8 | H9 | 120.0° | 179.9° |
| C6 | C8 | N12 | C13 | 0.0° | 0.2° |
| C6 | C8 | N12 | N9 | 179.8° | 180.0° |
| C6 | C8 | N12 | C11 | 179.8° | 180.0° |
| C6 | C8 | N9 | C10 | 179.3° | 180.0° |
| C8 | C6 | C5 | H1 | 179.9° | 180.0° |
| C8 | C6 | N7 | H8 | 0.0° | 179.9° |
| C8 | C6 | N7 | H9 | 120.1° | 0.0° |
| C13 | N12 | C8 | C11 | 179.9° | 179.7° |
| C13 | N12 | C8 | N9 | 179.8° | 179.7° |
| C13 | N12 | C11 | C10 | 179.3° | 179.7° |
| C13 | N12 | C11 | H2 | 0.6° | 0.3° |
| N12 | C8 | N9 | C10 | 0.4° | 0.0° |
| C8 | N12 | C11 | C10 | 0.5° | 0.0° |
| C8 | N12 | C11 | H2 | 179.5° | 180.0° |
| C8 | N12 | C13 | H10 | 179.8° | 179.8° |
| N9 | C8 | N12 | C11 | 0.1° | 0.0° |
| C8 | N9 | C10 | C11 | 0.8° | 0.0° |
| C8 | N9 | C10 | C14 | 179.7° | 180.0° |
| N12 | C11 | C10 | N9 | 0.8° | 0.0° |
| N12 | C11 | C10 | H2 | 180.0° | 180.0° |
| N12 | C11 | C10 | C14 | 179.7° | 180.0° |
| C11 | N12 | C13 | H10 | 0.4° | 0.1° |
| N9 | C10 | C11 | C14 | 178.9° | 180.0° |
| N9 | C10 | C14 | C15 | 37.1° | 95.0° |
| N9 | C10 | C14 | C16 | 33.4° | 163.6° |
| N9 | C10 | C11 | H2 | 179.2° | 180.0° |
| N9 | C10 | C14 | H11 | 179.7° | 50.6° |
| C11 | C10 | C14 | C15 | 141.6° | 85.0° |
| C11 | C10 | C14 | C16 | 147.9° | 16.4° |
| C11 | C10 | C14 | H11 | 1.5° | 129.4° |
| C10 | C14 | C15 | C16 | 110.7° | 107.5° |
| C10 | C14 | C15 | H11 | 143.3° | 144.9° |
| C10 | C14 | C16 | H11 | 146.5° | 145.1° |
| C14 | C10 | C11 | H2 | 0.3° | 0.0° |
| C10 | C14 | C15 | H3 | 139.9° | 0.1° |
| C10 | C14 | C15 | H4 | 1.3° | 145.0° |
| C10 | C14 | C16 | H5 | 142.7° | 145.1° |
| C10 | C14 | C16 | H6 | 1.7° | 0.0° |
| C14 | C15 | C16 | H3 | 109.4° | 107.5° |
| C14 | C15 | C16 | H4 | 109.4° | 107.5° |
| C15 | C14 | C16 | H11 | 105.8° | 107.4° |
| C14 | C15 | H3 | H4 | 144.9° | 145.8° |
| C14 | C15 | C16 | H5 | 109.5° | 107.4° |
| C14 | C15 | C16 | H6 | 109.5° | 107.5° |
| C16 | C15 | H3 | H4 | 144.9° | 145.6° |
| C15 | C16 | H5 | H6 | 144.7° | 145.7° |
| C14 | C16 | H5 | H6 | 144.7° | 145.7° |
| H3 | C15 | C16 | H5 | 0.1° | 145.0° |
| H3 | C15 | C16 | H6 | 141.1° | 0.0° |
| H3 | C15 | C14 | H11 | 3.4° | 145.0° |
| H4 | C15 | C16 | H5 | 141.2° | 0.1° |
| H4 | C15 | C16 | H6 | 0.1° | 145.0° |
| H4 | C15 | C14 | H11 | 144.6° | 0.1° |
| H5 | C16 | C14 | H11 | 3.7° | 0.1° |
| H6 | C16 | C14 | H11 | 144.8° | 145.1° |
