A1II3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C | O | sing | 1.43Å | 1.42Å | |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| BR | C8 | sing | 1.89Å | 1.90Å | |
| C3 | N | sing | 1.40Å | 1.39Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C4 | sing | 1.47Å | 1.45Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| O | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C1 | 120.7° | 120.1° |
| C12 | C11 | C10 | 120.3° | 120.1° |
| C12 | C11 | H9 | 119.8° | 119.9° |
| C11 | C12 | H10 | 119.7° | 120.0° |
| C12 | C1 | C | 120.8° | 120.0° |
| C12 | C1 | C2 | 118.8° | 120.1° |
| C1 | C12 | H10 | 119.7° | 119.9° |
| O | C | C1 | 112.3° | 109.4° |
| O | C | H6 | 108.8° | 109.5° |
| O | C | H7 | 108.7° | 109.5° |
| C | O | H13 | 109.5° | 114.0° |
| C | C1 | C2 | 120.4° | 119.9° |
| C1 | C | H6 | 108.7° | 109.4° |
| C1 | C | H7 | 108.7° | 109.5° |
| C11 | C10 | C3 | 119.8° | 119.9° |
| C11 | C10 | H8 | 120.1° | 120.1° |
| C10 | C11 | H9 | 119.8° | 119.9° |
| C1 | C2 | C3 | 120.8° | 119.9° |
| C1 | C2 | H1 | 119.6° | 120.0° |
| C10 | C3 | C2 | 119.5° | 119.9° |
| C10 | C3 | N | 120.5° | 120.1° |
| C3 | C10 | H8 | 120.1° | 120.0° |
| C2 | C3 | N | 120.0° | 120.1° |
| C3 | C2 | H1 | 119.6° | 120.1° |
| BR | C8 | C7 | 120.4° | 120.5° |
| BR | C8 | C9 | 119.2° | 120.4° |
| C3 | N | C4 | 123.4° | 120.0° |
| C3 | N | H12 | 105.9° | 120.0° |
| C8 | C7 | N1 | 121.7° | 120.8° |
| C7 | C8 | C9 | 120.3° | 119.1° |
| C8 | C7 | H5 | 119.2° | 119.6° |
| C7 | N1 | C6 | 117.7° | 121.7° |
| N1 | C7 | H5 | 119.2° | 119.6° |
| C8 | C9 | C5 | 118.7° | 118.4° |
| C8 | C9 | H11 | 120.6° | 120.8° |
| N1 | C6 | C5 | 124.4° | 120.8° |
| N1 | C6 | H4 | 117.8° | 119.6° |
| C9 | C5 | C6 | 117.1° | 119.2° |
| C9 | C5 | C4 | 121.4° | 120.4° |
| C5 | C9 | H11 | 120.6° | 120.8° |
| C6 | C5 | C4 | 121.4° | 120.4° |
| C5 | C6 | H4 | 117.8° | 119.6° |
| N | C4 | C5 | 113.7° | 109.5° |
| N | C4 | H2 | 108.4° | 109.5° |
| N | C4 | H3 | 108.4° | 109.4° |
| C4 | N | H12 | 105.9° | 120.0° |
| C5 | C4 | H2 | 108.4° | 109.5° |
| C5 | C4 | H3 | 108.4° | 109.4° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C1 | H10 | 180.0° | 179.9° |
| C11 | C12 | C1 | C | 179.7° | 180.0° |
| C12 | C11 | C10 | H9 | 180.0° | 179.5° |
| C11 | C12 | C1 | C2 | 0.0° | 0.0° |
| C12 | C11 | C10 | C3 | 0.0° | 0.6° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C12 | C1 | C | O | 150.1° | 90.0° |
| C12 | C1 | C | C2 | 179.7° | 180.0° |
| C1 | C12 | C11 | C10 | 0.0° | 0.2° |
| C12 | C1 | C2 | C3 | 0.0° | 0.0° |
| C12 | C1 | C2 | H1 | 180.0° | 179.7° |
| C12 | C1 | C | H6 | 89.5° | 30.0° |
| C12 | C1 | C | H7 | 29.7° | 150.0° |
| C1 | C12 | C11 | H9 | 180.0° | 179.7° |
| O | C | C1 | H6 | 120.4° | 120.0° |
| O | C | C1 | H7 | 120.4° | 120.0° |
| O | C | C1 | C2 | 30.2° | 90.1° |
| O | C | H6 | H7 | 118.7° | 120.1° |
| C | C1 | C2 | C3 | 179.7° | 180.0° |
| C | C1 | C2 | H1 | 0.3° | 0.3° |
| C1 | C | H6 | H7 | 118.7° | 120.0° |
| C | C1 | C12 | H10 | 0.3° | 0.1° |
| C1 | C | O | H13 | 180.0° | 180.0° |
| C11 | C10 | C3 | H8 | 180.0° | 179.4° |
| C11 | C10 | C3 | C2 | 0.0° | 0.6° |
| C11 | C10 | C3 | N | 179.1° | 179.5° |
| C10 | C11 | C12 | H10 | 180.0° | 179.7° |
| C1 | C2 | C3 | C10 | 0.0° | 0.4° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | N | 179.1° | 179.7° |
| C2 | C1 | C | H6 | 90.2° | 150.0° |
| C2 | C1 | C | H7 | 150.6° | 30.0° |
| C2 | C1 | C12 | H10 | 180.0° | 179.9° |
| C10 | C3 | C2 | N | 179.1° | 179.9° |
| C10 | C3 | N | C4 | 2.7° | 0.1° |
| C10 | C3 | C2 | H1 | 180.0° | 180.0° |
| C3 | C10 | C11 | H9 | 179.9° | 180.0° |
| C10 | C3 | N | H12 | 119.2° | 180.0° |
| C2 | C3 | N | C4 | 178.3° | 180.0° |
| C2 | C3 | C10 | H8 | 179.9° | 180.0° |
| C2 | C3 | N | H12 | 59.8° | 0.1° |
| BR | C8 | C7 | C9 | 178.9° | 180.0° |
| BR | C8 | C7 | N1 | 178.8° | 180.0° |
| BR | C8 | C9 | C5 | 178.9° | 180.0° |
| BR | C8 | C7 | H5 | 1.2° | 0.0° |
| BR | C8 | C9 | H11 | 1.2° | 0.1° |
| C3 | N | C4 | H12 | 121.9° | 179.9° |
| C3 | N | C4 | C5 | 66.8° | 180.0° |
| N | C3 | C2 | H1 | 0.9° | 0.1° |
| C3 | N | C4 | H2 | 172.6° | 59.9° |
| C3 | N | C4 | H3 | 53.8° | 60.1° |
| N | C3 | C10 | H8 | 0.9° | 0.1° |
| C8 | C7 | N1 | H5 | 180.0° | 180.0° |
| C8 | C7 | N1 | C6 | 0.1° | 0.1° |
| C7 | C8 | C9 | C5 | 0.0° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| N1 | C7 | C8 | C9 | 0.1° | 0.1° |
| C7 | N1 | C6 | C5 | 0.1° | 0.0° |
| C7 | N1 | C6 | H4 | 179.9° | 180.0° |
| C8 | C9 | C5 | H11 | 180.0° | 180.0° |
| C8 | C9 | C5 | C6 | 0.0° | 0.0° |
| C8 | C9 | C5 | C4 | 178.2° | 180.0° |
| C9 | C8 | C7 | H5 | 179.9° | 180.0° |
| N1 | C6 | C5 | C9 | 0.0° | 0.0° |
| N1 | C6 | C5 | H4 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 178.1° | 180.0° |
| C6 | N1 | C7 | H5 | 179.9° | 180.0° |
| C9 | C5 | C6 | C4 | 178.2° | 180.0° |
| C9 | C5 | C4 | N | 42.0° | 90.0° |
| C9 | C5 | C4 | H2 | 78.7° | 30.0° |
| C9 | C5 | C4 | H3 | 162.6° | 150.0° |
| C9 | C5 | C6 | H4 | 179.9° | 180.0° |
| C6 | C5 | C4 | N | 136.1° | 90.0° |
| C6 | C5 | C4 | H2 | 103.2° | 150.0° |
| C6 | C5 | C4 | H3 | 15.5° | 30.0° |
| C6 | C5 | C9 | H11 | 180.0° | 179.9° |
| N | C4 | C5 | H2 | 120.6° | 120.0° |
| N | C4 | C5 | H3 | 120.6° | 120.0° |
| N | C4 | H2 | H3 | 118.1° | 120.0° |
| C5 | C4 | H2 | H3 | 118.0° | 120.0° |
| C4 | C5 | C6 | H4 | 1.9° | 0.1° |
| C4 | C5 | C9 | H11 | 1.8° | 0.0° |
| C5 | C4 | N | H12 | 55.1° | 0.1° |
| H2 | C4 | N | H12 | 65.5° | 120.0° |
| H3 | C4 | N | H12 | 175.7° | 120.0° |
| H6 | C | O | H13 | 59.6° | 60.1° |
| H7 | C | O | H13 | 59.6° | 60.0° |
| H8 | C10 | C11 | H9 | 0.1° | 0.6° |
| H9 | C11 | C12 | H10 | 0.1° | 0.2° |
