A1AX6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.51Å | 1.54Å | |
| C2 | C10 | sing | 1.51Å | 1.51Å | |
| C4 | O1 | doub | 1.21Å | 1.22Å | |
| C4 | N1 | sing | 1.34Å | 1.35Å | |
| N1 | C5 | sing | 1.40Å | 1.40Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | BR1 | sing | 1.89Å | 1.90Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.6° | 110.5° |
| C1 | C2 | C4 | 108.6° | 110.5° |
| C1 | C2 | C10 | 112.3° | 110.6° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C3 | C2 | C4 | 109.4° | 110.5° |
| C3 | C2 | C10 | 112.4° | 110.5° |
| C2 | C3 | H32 | 109.5° | 109.5° |
| C2 | C3 | H31 | 109.5° | 109.5° |
| C2 | C3 | H33 | 109.4° | 109.5° |
| C4 | C2 | C10 | 102.0° | 104.1° |
| C2 | C4 | O1 | 125.6° | 126.4° |
| C2 | C4 | N1 | 108.1° | 107.1° |
| C2 | C10 | C5 | 108.6° | 106.3° |
| C2 | C10 | C9 | 130.7° | 132.9° |
| O1 | C4 | N1 | 126.3° | 126.4° |
| C4 | N1 | C5 | 111.8° | 112.2° |
| C4 | N1 | HN1 | 124.1° | 123.9° |
| N1 | C5 | C6 | 128.5° | 130.8° |
| N1 | C5 | C10 | 109.4° | 110.2° |
| C5 | N1 | HN1 | 124.1° | 123.9° |
| C6 | C5 | C10 | 122.1° | 118.9° |
| C5 | C6 | C7 | 117.1° | 120.2° |
| C5 | C6 | H6 | 121.5° | 119.9° |
| C5 | C10 | C9 | 120.7° | 120.9° |
| C6 | C7 | C8 | 120.5° | 120.4° |
| C7 | C6 | H6 | 121.4° | 119.9° |
| C6 | C7 | H7 | 119.8° | 119.8° |
| C7 | C8 | BR1 | 118.9° | 120.1° |
| C7 | C8 | C9 | 122.4° | 119.8° |
| C8 | C7 | H7 | 119.7° | 119.8° |
| BR1 | C8 | C9 | 118.6° | 120.1° |
| C8 | C9 | C10 | 117.2° | 119.9° |
| C8 | C9 | H9 | 121.4° | 120.0° |
| C10 | C9 | H9 | 121.4° | 120.1° |
| H32 | C3 | H31 | 109.4° | 109.5° |
| H32 | C3 | H33 | 109.5° | 109.4° |
| H31 | C3 | H33 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C1 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 120.2° | 122.6° |
| C1 | C2 | C3 | C10 | 127.2° | 122.7° |
| C1 | C2 | C4 | C10 | 118.7° | 118.7° |
| C1 | C2 | C4 | O1 | 61.4° | 61.2° |
| C1 | C2 | C4 | N1 | 117.9° | 118.8° |
| C1 | C2 | C10 | C5 | 115.6° | 118.8° |
| C1 | C2 | C10 | C9 | 64.5° | 61.3° |
| C1 | C2 | C3 | H32 | 180.0° | 61.2° |
| C1 | C2 | C3 | H31 | 60.0° | 58.8° |
| C1 | C2 | C3 | H33 | 60.0° | 178.8° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H13 | H12 | 120.0° | 120.0° |
| C3 | C2 | C4 | C10 | 119.3° | 118.7° |
| C3 | C2 | C4 | O1 | 60.7° | 61.4° |
| C3 | C2 | C4 | N1 | 120.1° | 118.6° |
| C3 | C2 | C10 | C5 | 117.6° | 118.6° |
| C3 | C2 | C10 | C9 | 62.3° | 61.3° |
| C2 | C3 | H32 | H31 | 120.0° | 120.0° |
| C2 | C3 | H32 | H33 | 120.0° | 120.0° |
| C2 | C3 | H31 | H33 | 120.0° | 120.0° |
| C3 | C2 | C1 | H11 | 180.0° | 59.4° |
| C3 | C2 | C1 | H13 | 60.0° | 179.3° |
| C3 | C2 | C1 | H12 | 60.0° | 60.7° |
| C2 | C4 | O1 | N1 | 179.2° | 180.0° |
| C2 | C4 | N1 | C5 | 0.9° | 0.0° |
| C4 | C2 | C10 | C5 | 0.5° | 0.1° |
| C4 | C2 | C10 | C9 | 179.4° | 180.0° |
| C4 | C2 | C3 | H32 | 59.7° | 61.4° |
| C4 | C2 | C3 | H31 | 60.2° | 178.6° |
| C4 | C2 | C3 | H33 | 179.8° | 58.6° |
| C4 | C2 | C1 | H11 | 59.3° | 63.3° |
| C4 | C2 | C1 | H13 | 179.3° | 56.7° |
| C4 | C2 | C1 | H12 | 60.7° | 176.7° |
| C2 | C4 | N1 | HN1 | 179.1° | 179.9° |
| C10 | C2 | C4 | O1 | 179.9° | 180.0° |
| C10 | C2 | C4 | N1 | 0.8° | 0.0° |
| C2 | C10 | C5 | N1 | 0.0° | 0.1° |
| C2 | C10 | C5 | C6 | 179.6° | 180.0° |
| C2 | C10 | C5 | C9 | 179.9° | 179.9° |
| C2 | C10 | C9 | C8 | 179.8° | 179.9° |
| C10 | C2 | C3 | H32 | 52.9° | 176.1° |
| C10 | C2 | C3 | H31 | 172.9° | 63.9° |
| C10 | C2 | C3 | H33 | 67.1° | 56.1° |
| C10 | C2 | C1 | H11 | 52.8° | 178.0° |
| C10 | C2 | C1 | H13 | 67.3° | 58.0° |
| C10 | C2 | C1 | H12 | 172.8° | 62.0° |
| C2 | C10 | C9 | H9 | 0.2° | 0.1° |
| O1 | C4 | N1 | C5 | 179.9° | 180.0° |
| O1 | C4 | N1 | HN1 | 0.1° | 0.1° |
| C4 | N1 | C5 | HN1 | 180.0° | 179.9° |
| C4 | N1 | C5 | C6 | 179.9° | 180.0° |
| C4 | N1 | C5 | C10 | 0.6° | 0.0° |
| N1 | C5 | C6 | C10 | 179.5° | 180.0° |
| N1 | C5 | C6 | C7 | 179.7° | 180.0° |
| N1 | C5 | C10 | C9 | 179.9° | 180.0° |
| N1 | C5 | C6 | H6 | 0.3° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C10 | C9 | 0.5° | 0.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C5 | N1 | HN1 | 0.1° | 0.1° |
| C10 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C10 | C9 | C8 | 0.4° | 0.0° |
| C10 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C10 | C9 | H9 | 179.7° | 180.0° |
| C10 | C5 | N1 | HN1 | 179.4° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | BR1 | 179.6° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C7 | C8 | BR1 | C9 | 179.9° | 179.9° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C7 | C6 | H6 | 179.9° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| BR1 | C8 | C9 | C10 | 179.8° | 180.0° |
| BR1 | C8 | C7 | H7 | 0.4° | 0.1° |
| BR1 | C8 | C9 | H9 | 0.2° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C9 | C8 | C7 | H7 | 179.7° | 180.0° |
| H32 | C3 | H31 | H33 | 120.0° | 120.0° |
| H11 | C1 | H13 | H12 | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 0.1° | 0.0° |
