A1L6U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C1 | sing | 1.89Å | 1.90Å | |
| C3 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | N1 | sing | 1.46Å | 1.45Å | |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| N1 | C9 | sing | 1.35Å | 1.34Å | |
| C7 | C2 | sing | 1.51Å | 1.45Å | |
| C7 | C8 | sing | 1.53Å | 1.32Å | |
| C2 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.48Å | |
| C9 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C1 | C3 | 119.5° | 120.0° |
| BR1 | C1 | C5 | 119.6° | 120.0° |
| C1 | C3 | C2 | 121.2° | 120.0° |
| C3 | C1 | C5 | 121.0° | 120.0° |
| C1 | C3 | H1 | 119.4° | 119.9° |
| C3 | C2 | C7 | 119.8° | 120.0° |
| C3 | C2 | C4 | 118.4° | 120.0° |
| C2 | C3 | H1 | 119.4° | 120.1° |
| C1 | C5 | C6 | 118.0° | 120.0° |
| C1 | C5 | H3 | 121.0° | 120.0° |
| N1 | C10 | C11 | 107.7° | 109.4° |
| C10 | N1 | C9 | 126.2° | 120.0° |
| C10 | N1 | H9 | 116.9° | 120.0° |
| N1 | C10 | H10 | 109.9° | 109.5° |
| N1 | C10 | H11 | 109.9° | 109.5° |
| C11 | C10 | H10 | 109.9° | 109.5° |
| C11 | C10 | H11 | 109.9° | 109.4° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.5° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| N1 | C9 | C8 | 118.3° | 120.0° |
| N1 | C9 | O1 | 121.5° | 120.0° |
| C9 | N1 | H9 | 116.9° | 120.0° |
| C2 | C7 | C8 | 129.6° | 109.5° |
| C7 | C2 | C4 | 121.8° | 120.0° |
| C2 | C7 | H5 | 104.2° | 109.5° |
| C2 | C7 | H6 | 104.2° | 109.5° |
| C7 | C8 | C9 | 124.3° | 109.5° |
| C8 | C7 | H5 | 104.2° | 109.5° |
| C8 | C7 | H6 | 104.3° | 109.4° |
| C7 | C8 | H7 | 105.6° | 109.4° |
| C7 | C8 | H8 | 105.7° | 109.4° |
| C2 | C4 | C6 | 119.6° | 120.0° |
| C2 | C4 | H2 | 120.2° | 120.0° |
| C5 | C6 | C4 | 121.9° | 120.0° |
| C6 | C5 | H3 | 121.0° | 120.0° |
| C5 | C6 | H4 | 119.1° | 120.0° |
| C8 | C9 | O1 | 120.2° | 120.0° |
| C9 | C8 | H7 | 105.7° | 109.5° |
| C9 | C8 | H8 | 105.6° | 109.5° |
| C6 | C4 | H2 | 120.2° | 120.0° |
| C4 | C6 | H4 | 119.1° | 120.0° |
| H5 | C7 | H6 | 109.5° | 109.4° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.4° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.4° |
| H12 | C11 | H14 | 109.4° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C1 | C3 | C5 | 179.5° | 179.7° |
| BR1 | C1 | C3 | C2 | 179.6° | 179.7° |
| BR1 | C1 | C5 | C6 | 179.5° | 179.7° |
| BR1 | C1 | C3 | H1 | 0.3° | 0.3° |
| BR1 | C1 | C5 | H3 | 0.5° | 0.3° |
| C1 | C3 | C2 | H1 | 180.0° | 180.0° |
| C1 | C3 | C2 | C7 | 178.7° | 179.9° |
| C1 | C3 | C2 | C4 | 0.5° | 0.0° |
| C3 | C1 | C5 | C6 | 0.0° | 0.0° |
| C3 | C1 | C5 | H3 | 180.0° | 180.0° |
| C2 | C3 | C1 | C5 | 0.1° | 0.0° |
| C3 | C2 | C7 | C4 | 179.2° | 179.9° |
| C3 | C2 | C7 | C8 | 145.0° | 90.0° |
| C3 | C2 | C4 | C6 | 0.7° | 0.0° |
| C3 | C2 | C4 | H2 | 179.4° | 179.9° |
| C3 | C2 | C7 | H5 | 92.4° | 30.1° |
| C3 | C2 | C7 | H6 | 22.4° | 150.0° |
| C1 | C5 | C6 | H3 | 180.0° | 180.0° |
| C1 | C5 | C6 | C4 | 0.2° | 0.0° |
| C5 | C1 | C3 | H1 | 179.8° | 180.0° |
| C1 | C5 | C6 | H4 | 179.7° | 179.9° |
| N1 | C10 | C11 | H10 | 119.8° | 120.0° |
| N1 | C10 | C11 | H11 | 119.7° | 120.1° |
| C10 | N1 | C9 | H9 | 180.0° | 179.9° |
| C10 | N1 | C9 | C8 | 180.0° | 180.0° |
| C10 | N1 | C9 | O1 | 1.9° | 0.1° |
| N1 | C10 | H10 | H11 | 120.8° | 120.1° |
| N1 | C10 | C11 | H12 | 180.0° | 60.0° |
| N1 | C10 | C11 | H13 | 60.0° | 180.0° |
| N1 | C10 | C11 | H14 | 60.0° | 60.1° |
| C11 | C10 | N1 | C9 | 109.8° | 180.0° |
| C11 | C10 | N1 | H9 | 70.2° | 0.1° |
| C11 | C10 | H10 | H11 | 120.8° | 120.0° |
| C10 | C11 | H12 | H13 | 120.0° | 120.0° |
| C10 | C11 | H12 | H14 | 120.0° | 120.1° |
| C10 | C11 | H13 | H14 | 120.0° | 120.0° |
| N1 | C9 | C8 | C7 | 22.3° | 180.0° |
| N1 | C9 | C8 | O1 | 178.1° | 179.9° |
| N1 | C9 | C8 | H7 | 99.7° | 60.1° |
| N1 | C9 | C8 | H8 | 144.4° | 59.9° |
| C9 | N1 | C10 | H10 | 130.4° | 60.1° |
| C9 | N1 | C10 | H11 | 9.9° | 60.0° |
| C2 | C7 | C8 | H5 | 122.6° | 120.0° |
| C2 | C7 | C8 | H6 | 122.6° | 120.0° |
| C2 | C7 | C8 | C9 | 157.5° | 180.0° |
| C7 | C2 | C4 | C6 | 178.5° | 180.0° |
| C7 | C2 | C3 | H1 | 1.3° | 0.0° |
| C7 | C2 | C4 | H2 | 1.5° | 0.0° |
| C2 | C7 | H5 | H6 | 111.0° | 120.0° |
| C2 | C7 | C8 | H7 | 80.5° | 60.0° |
| C2 | C7 | C8 | H8 | 35.4° | 60.0° |
| C8 | C7 | C2 | C4 | 35.8° | 90.0° |
| C7 | C8 | C9 | H7 | 122.0° | 120.0° |
| C7 | C8 | C9 | H8 | 122.0° | 120.0° |
| C7 | C8 | C9 | O1 | 159.6° | 0.0° |
| C8 | C7 | H5 | H6 | 111.1° | 119.9° |
| C7 | C8 | H7 | H8 | 113.3° | 119.9° |
| C2 | C4 | C6 | C5 | 0.6° | 0.0° |
| C2 | C4 | C6 | H2 | 180.0° | 180.0° |
| C4 | C2 | C3 | H1 | 179.5° | 179.9° |
| C2 | C4 | C6 | H4 | 179.4° | 180.0° |
| C4 | C2 | C7 | H5 | 86.8° | 150.0° |
| C4 | C2 | C7 | H6 | 158.5° | 30.1° |
| C5 | C6 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C4 | H2 | 179.5° | 179.9° |
| C9 | C8 | C7 | H5 | 34.8° | 60.0° |
| C9 | C8 | C7 | H6 | 79.9° | 59.9° |
| C9 | C8 | H7 | H8 | 113.3° | 120.1° |
| C8 | C9 | N1 | H9 | 0.0° | 0.1° |
| O1 | C9 | C8 | H7 | 78.4° | 120.0° |
| O1 | C9 | C8 | H8 | 37.6° | 120.0° |
| O1 | C9 | N1 | H9 | 178.1° | 179.9° |
| C4 | C6 | C5 | H3 | 179.8° | 180.0° |
| H2 | C4 | C6 | H4 | 0.6° | 0.0° |
| H3 | C5 | C6 | H4 | 0.3° | 0.1° |
| H5 | C7 | C8 | H7 | 156.9° | 180.0° |
| H5 | C7 | C8 | H8 | 87.2° | 60.1° |
| H6 | C7 | C8 | H7 | 42.1° | 60.1° |
| H6 | C7 | C8 | H8 | 158.0° | 180.0° |
| H9 | N1 | C10 | H10 | 49.6° | 120.0° |
| H9 | N1 | C10 | H11 | 170.1° | 119.9° |
| H10 | C10 | C11 | H12 | 60.2° | 60.0° |
| H10 | C10 | C11 | H13 | 179.8° | 60.0° |
| H10 | C10 | C11 | H14 | 59.7° | 180.0° |
| H11 | C10 | C11 | H12 | 60.3° | 179.9° |
| H11 | C10 | C11 | H13 | 59.7° | 60.0° |
| H11 | C10 | C11 | H14 | 179.8° | 60.0° |
| H12 | C11 | H13 | H14 | 119.9° | 120.0° |
