A1BR3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.44Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O1 | C8 | doub | 1.21Å | 1.23Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| C9 | N | sing | 1.47Å | 1.46Å | |
| N | C10 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| N1 | C12 | sing | 1.35Å | 1.32Å | |
| C12 | O2 | doub | 1.21Å | 1.24Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.1° | 117.0° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H | 109.5° | 109.5° |
| O | C | H2 | 109.4° | 109.5° |
| O | C1 | C2 | 124.5° | 120.0° |
| O | C1 | C6 | 114.7° | 120.1° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C2 | C1 | C6 | 120.7° | 119.9° |
| C1 | C2 | H3 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H4 | 119.8° | 120.0° |
| C3 | C2 | H3 | 120.3° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | H5 | 119.9° | 120.0° |
| C4 | C3 | H4 | 119.8° | 119.9° |
| C4 | C5 | C6 | 120.8° | 120.1° |
| C5 | C4 | H5 | 120.0° | 120.0° |
| C4 | C5 | H6 | 119.6° | 119.9° |
| C5 | C6 | C1 | 118.4° | 120.0° |
| C5 | C6 | C7 | 121.4° | 120.0° |
| C6 | C5 | H6 | 119.6° | 120.0° |
| C1 | C6 | C7 | 119.9° | 120.0° |
| C6 | C7 | C8 | 112.3° | 109.5° |
| C6 | C7 | H7 | 108.8° | 109.5° |
| C6 | C7 | H8 | 108.7° | 109.5° |
| C7 | C8 | O1 | 121.0° | 120.0° |
| C7 | C8 | N | 117.2° | 120.0° |
| C8 | C7 | H7 | 108.8° | 109.5° |
| C8 | C7 | H8 | 108.8° | 109.4° |
| O1 | C8 | N | 121.7° | 120.1° |
| C8 | N | C9 | 123.8° | 120.0° |
| C8 | N | C10 | 120.5° | 120.0° |
| C9 | N | C10 | 115.7° | 120.0° |
| N | C9 | H10 | 109.5° | 109.5° |
| N | C9 | H11 | 109.5° | 109.5° |
| N | C9 | H9 | 109.4° | 109.5° |
| N | C10 | C11 | 112.9° | 109.4° |
| N | C10 | H13 | 108.6° | 109.5° |
| N | C10 | H12 | 108.6° | 109.5° |
| C10 | C11 | C12 | 111.4° | 109.5° |
| C11 | C10 | H13 | 108.6° | 109.4° |
| C11 | C10 | H12 | 108.6° | 109.5° |
| C10 | C11 | H14 | 109.0° | 109.5° |
| C10 | C11 | H15 | 109.0° | 109.5° |
| C11 | C12 | N1 | 116.0° | 120.0° |
| C11 | C12 | O2 | 120.9° | 120.0° |
| C12 | C11 | H14 | 109.0° | 109.5° |
| C12 | C11 | H15 | 109.0° | 109.5° |
| N1 | C12 | O2 | 123.2° | 120.0° |
| C12 | N1 | H17 | 120.0° | 120.0° |
| C12 | N1 | H16 | 120.0° | 120.0° |
| H17 | N1 | H16 | 120.0° | 120.0° |
| H7 | C7 | H8 | 109.4° | 109.5° |
| H13 | C10 | H12 | 109.4° | 109.5° |
| H14 | C11 | H15 | 109.4° | 109.4° |
| H10 | C9 | H11 | 109.4° | 109.5° |
| H10 | C9 | H9 | 109.5° | 109.5° |
| H11 | C9 | H9 | 109.5° | 109.4° |
| H1 | C | H | 109.5° | 109.4° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 12.3° | 0.0° |
| C | O | C1 | C6 | 168.4° | 179.7° |
| O | C | H1 | H | 120.0° | 120.0° |
| O | C | H1 | H2 | 120.0° | 120.1° |
| O | C | H | H2 | 120.0° | 120.1° |
| O | C1 | C2 | C6 | 179.3° | 179.7° |
| O | C1 | C2 | C3 | 178.2° | 180.0° |
| O | C1 | C6 | C5 | 176.5° | 179.7° |
| O | C1 | C6 | C7 | 9.3° | 0.3° |
| C1 | O | C | H1 | 180.0° | 180.0° |
| C1 | O | C | H | 60.0° | 60.0° |
| C1 | O | C | H2 | 60.0° | 60.0° |
| O | C1 | C2 | H3 | 1.8° | 0.3° |
| C1 | C2 | C3 | H3 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.3° | 0.6° |
| C2 | C1 | C6 | C5 | 2.9° | 0.0° |
| C2 | C1 | C6 | C7 | 171.3° | 180.0° |
| C1 | C2 | C3 | H4 | 178.7° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 1.9° | 0.6° |
| C3 | C2 | C1 | C6 | 1.2° | 0.3° |
| C2 | C3 | C4 | H5 | 178.1° | 179.7° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H6 | 179.9° | 179.7° |
| C4 | C3 | C2 | H3 | 178.7° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.3° | 0.0° |
| C4 | C5 | C6 | C7 | 171.9° | 180.0° |
| C5 | C4 | C3 | H4 | 178.1° | 179.9° |
| C5 | C6 | C1 | C7 | 174.2° | 180.0° |
| C5 | C6 | C7 | C8 | 101.6° | 95.0° |
| C6 | C5 | C4 | H5 | 179.9° | 180.0° |
| C5 | C6 | C7 | H7 | 18.8° | 25.0° |
| C5 | C6 | C7 | H8 | 138.0° | 145.0° |
| C1 | C6 | C7 | C8 | 84.4° | 85.0° |
| C1 | C6 | C5 | H6 | 177.7° | 180.0° |
| C1 | C6 | C7 | H7 | 155.2° | 155.0° |
| C1 | C6 | C7 | H8 | 36.1° | 35.0° |
| C6 | C1 | C2 | H3 | 178.8° | 180.0° |
| C6 | C7 | C8 | H7 | 120.4° | 120.1° |
| C6 | C7 | C8 | H8 | 120.4° | 120.0° |
| C6 | C7 | C8 | O1 | 0.6° | 0.1° |
| C6 | C7 | C8 | N | 176.1° | 180.0° |
| C7 | C6 | C5 | H6 | 8.2° | 0.0° |
| C6 | C7 | H7 | H8 | 118.7° | 120.0° |
| C7 | C8 | O1 | N | 176.6° | 180.0° |
| C7 | C8 | N | C9 | 0.7° | 0.0° |
| C7 | C8 | N | C10 | 179.8° | 180.0° |
| C8 | C7 | H7 | H8 | 118.7° | 119.9° |
| O1 | C8 | N | C9 | 177.4° | 180.0° |
| O1 | C8 | N | C10 | 3.5° | 0.1° |
| O1 | C8 | C7 | H7 | 121.1° | 120.0° |
| O1 | C8 | C7 | H8 | 119.8° | 120.0° |
| C8 | N | C9 | C10 | 179.1° | 180.0° |
| C8 | N | C10 | C11 | 124.2° | 90.0° |
| N | C8 | C7 | H7 | 55.7° | 59.9° |
| N | C8 | C7 | H8 | 63.4° | 60.0° |
| C8 | N | C10 | H13 | 3.6° | 29.9° |
| C8 | N | C10 | H12 | 115.3° | 150.0° |
| C8 | N | C9 | H10 | 180.0° | 90.0° |
| C8 | N | C9 | H11 | 60.0° | 150.0° |
| C8 | N | C9 | H9 | 60.0° | 30.0° |
| C9 | N | C10 | C11 | 55.0° | 90.0° |
| C9 | N | C10 | H13 | 175.5° | 150.0° |
| C9 | N | C10 | H12 | 65.5° | 29.9° |
| N | C9 | H10 | H11 | 120.0° | 120.0° |
| N | C9 | H10 | H9 | 120.0° | 120.0° |
| N | C9 | H11 | H9 | 120.0° | 120.0° |
| N | C10 | C11 | H13 | 120.5° | 120.0° |
| N | C10 | C11 | H12 | 120.5° | 120.0° |
| N | C10 | C11 | C12 | 169.8° | 180.0° |
| N | C10 | H13 | H12 | 118.4° | 120.1° |
| N | C10 | C11 | H14 | 69.9° | 59.9° |
| N | C10 | C11 | H15 | 49.5° | 60.0° |
| C10 | N | C9 | H10 | 0.9° | 89.9° |
| C10 | N | C9 | H11 | 120.9° | 30.1° |
| C10 | N | C9 | H9 | 119.1° | 150.0° |
| C10 | C11 | C12 | H14 | 120.3° | 120.0° |
| C10 | C11 | C12 | H15 | 120.3° | 120.0° |
| C10 | C11 | C12 | N1 | 129.6° | 180.0° |
| C10 | C11 | C12 | O2 | 51.1° | 0.0° |
| C11 | C10 | H13 | H12 | 118.4° | 120.0° |
| C10 | C11 | H14 | H15 | 119.1° | 120.0° |
| C11 | C12 | N1 | O2 | 179.3° | 180.0° |
| C11 | C12 | N1 | H17 | 179.3° | 180.0° |
| C11 | C12 | N1 | H16 | 0.7° | 0.3° |
| C12 | C11 | C10 | H13 | 49.2° | 60.0° |
| C12 | C11 | C10 | H12 | 69.7° | 60.0° |
| C12 | C11 | H14 | H15 | 119.1° | 120.0° |
| C12 | N1 | H17 | H16 | 180.0° | 179.7° |
| N1 | C12 | C11 | H14 | 110.1° | 60.0° |
| N1 | C12 | C11 | H15 | 9.3° | 60.0° |
| O2 | C12 | N1 | H17 | 0.0° | 0.0° |
| O2 | C12 | N1 | H16 | 180.0° | 179.7° |
| O2 | C12 | C11 | H14 | 69.2° | 120.0° |
| O2 | C12 | C11 | H15 | 171.4° | 120.0° |
| H5 | C4 | C5 | H6 | 0.0° | 0.0° |
| H5 | C4 | C3 | H4 | 1.9° | 0.3° |
| H13 | C10 | C11 | H14 | 169.6° | 60.0° |
| H13 | C10 | C11 | H15 | 71.0° | 180.0° |
| H12 | C10 | C11 | H14 | 50.6° | 179.9° |
| H12 | C10 | C11 | H15 | 170.0° | 60.0° |
| H10 | C9 | H11 | H9 | 120.0° | 120.0° |
| H1 | C | H | H2 | 120.0° | 119.9° |
| H4 | C3 | C2 | H3 | 1.3° | 0.2° |
