A1BE7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | O1 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.55Å | 1.53Å | |
| C4 | C5 | sing | 1.55Å | 1.51Å | |
| C5 | N1 | sing | 1.49Å | 1.46Å | |
| N1 | C6 | sing | 1.48Å | 1.46Å | |
| N1 | C7 | sing | 1.39Å | 1.35Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | F1 | sing | 1.35Å | 1.34Å | |
| C10 | C11 | sing | 1.38Å | 1.35Å | Aromatic |
| C11 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C6 | sing | 1.54Å | 1.52Å | |
| C7 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 110.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.2° | 109.5° |
| C1 | C2 | H5 | 109.2° | 109.5° |
| C2 | C3 | O1 | 110.6° | 110.3° |
| C2 | C3 | C4 | 110.6° | 110.4° |
| C2 | C3 | C6 | 112.1° | 110.3° |
| C3 | C2 | H4 | 109.2° | 109.4° |
| C3 | C2 | H5 | 109.2° | 109.5° |
| O1 | C3 | C4 | 109.3° | 110.3° |
| O1 | C3 | C6 | 111.5° | 110.3° |
| C3 | O1 | H6 | 109.5° | 113.9° |
| C3 | C4 | C5 | 103.6° | 102.9° |
| C4 | C3 | C6 | 102.4° | 105.1° |
| C3 | C4 | H8 | 110.9° | 110.7° |
| C3 | C4 | H7 | 110.9° | 110.9° |
| C4 | C5 | N1 | 103.4° | 103.2° |
| C5 | C4 | H8 | 110.9° | 110.7° |
| C5 | C4 | H7 | 110.9° | 110.7° |
| C4 | C5 | H10 | 111.0° | 110.7° |
| C4 | C5 | H9 | 111.0° | 110.7° |
| C5 | N1 | C6 | 112.7° | 105.8° |
| C5 | N1 | C7 | 123.9° | 111.0° |
| N1 | C5 | H10 | 111.0° | 110.6° |
| N1 | C5 | H9 | 110.9° | 110.7° |
| C6 | N1 | C7 | 123.1° | 111.0° |
| N1 | C6 | C3 | 99.9° | 107.1° |
| N1 | C6 | H11 | 111.8° | 109.9° |
| N1 | C6 | H12 | 111.8° | 109.9° |
| N1 | C7 | C8 | 120.4° | 119.7° |
| N1 | C7 | N2 | 115.4° | 119.7° |
| C7 | C8 | C9 | 117.1° | 119.1° |
| C8 | C7 | N2 | 124.1° | 120.6° |
| C7 | C8 | H13 | 121.5° | 120.4° |
| C8 | C9 | C10 | 118.1° | 118.5° |
| C9 | C8 | H13 | 121.4° | 120.5° |
| C8 | C9 | H14 | 120.9° | 120.7° |
| C9 | C10 | F1 | 118.9° | 120.4° |
| C9 | C10 | C11 | 121.9° | 119.3° |
| C10 | C9 | H14 | 121.0° | 120.7° |
| F1 | C10 | C11 | 119.2° | 120.3° |
| C10 | C11 | N2 | 121.5° | 120.8° |
| C10 | C11 | H15 | 119.2° | 119.6° |
| C11 | N2 | C7 | 117.2° | 121.7° |
| N2 | C11 | H15 | 119.2° | 119.6° |
| C3 | C6 | H11 | 111.8° | 109.9° |
| C3 | C6 | H12 | 111.8° | 110.1° |
| H8 | C4 | H7 | 109.4° | 110.6° |
| H10 | C5 | H9 | 109.5° | 110.7° |
| H11 | C6 | H12 | 109.5° | 109.9° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 120.2° | 120.0° |
| C1 | C2 | C3 | H5 | 120.1° | 120.0° |
| C1 | C2 | C3 | O1 | 82.5° | 59.3° |
| C1 | C2 | C3 | C4 | 156.2° | 62.8° |
| C1 | C2 | C3 | C6 | 42.6° | 178.5° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.5° | 120.1° |
| C2 | C3 | O1 | C4 | 122.1° | 122.1° |
| C2 | C3 | O1 | C6 | 125.5° | 122.1° |
| C2 | C3 | C4 | C6 | 119.6° | 119.0° |
| C2 | C3 | C4 | C5 | 80.1° | 140.9° |
| C2 | C3 | C6 | N1 | 78.0° | 117.7° |
| C2 | C3 | C4 | H8 | 160.8° | 22.6° |
| C2 | C3 | C4 | H7 | 39.0° | 100.7° |
| C2 | C3 | C6 | H11 | 163.6° | 122.9° |
| C2 | C3 | C6 | H12 | 40.4° | 1.7° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 119.5° | 120.0° |
| C2 | C3 | O1 | H6 | 180.0° | 59.3° |
| O1 | C3 | C4 | C6 | 118.3° | 118.9° |
| O1 | C3 | C4 | C5 | 157.8° | 97.0° |
| O1 | C3 | C6 | N1 | 157.4° | 120.2° |
| O1 | C3 | C4 | H8 | 38.7° | 144.6° |
| O1 | C3 | C4 | H7 | 83.1° | 21.4° |
| O1 | C3 | C6 | H11 | 39.0° | 0.8° |
| O1 | C3 | C6 | H12 | 84.2° | 120.4° |
| O1 | C3 | C2 | H4 | 37.6° | 179.3° |
| O1 | C3 | C2 | H5 | 157.3° | 60.7° |
| C3 | C4 | C5 | H8 | 119.1° | 118.3° |
| C3 | C4 | C5 | H7 | 119.1° | 118.6° |
| C3 | C4 | C5 | N1 | 21.7° | 37.4° |
| C4 | C3 | C6 | N1 | 40.6° | 1.3° |
| C3 | C4 | H8 | H7 | 122.7° | 123.4° |
| C3 | C4 | C5 | H10 | 140.8° | 155.8° |
| C3 | C4 | C5 | H9 | 97.3° | 81.1° |
| C4 | C3 | C6 | H11 | 77.8° | 118.1° |
| C4 | C3 | C6 | H12 | 159.0° | 120.7° |
| C4 | C3 | C2 | H4 | 83.7° | 57.2° |
| C4 | C3 | C2 | H5 | 36.0° | 177.2° |
| C4 | C3 | O1 | H6 | 57.9° | 62.9° |
| C4 | C5 | N1 | H10 | 119.0° | 118.4° |
| C4 | C5 | N1 | H9 | 119.0° | 118.5° |
| C4 | C5 | N1 | C6 | 4.6° | 39.2° |
| C4 | C5 | N1 | C7 | 178.5° | 159.7° |
| C5 | C4 | C3 | C6 | 39.5° | 21.9° |
| C5 | C4 | H8 | H7 | 122.7° | 123.1° |
| C4 | C5 | H10 | H9 | 122.8° | 123.1° |
| C5 | N1 | C6 | C7 | 174.0° | 120.5° |
| C5 | N1 | C7 | C8 | 156.3° | 62.6° |
| C5 | N1 | C6 | C3 | 28.8° | 25.4° |
| C5 | N1 | C7 | N2 | 26.5° | 117.7° |
| N1 | C5 | C4 | H8 | 97.3° | 80.9° |
| N1 | C5 | C4 | H7 | 140.8° | 156.0° |
| N1 | C5 | H10 | H9 | 122.8° | 123.1° |
| C5 | N1 | C6 | H11 | 89.6° | 94.0° |
| C5 | N1 | C6 | H12 | 147.2° | 144.9° |
| C6 | N1 | C7 | C8 | 30.4° | 180.0° |
| N1 | C6 | C3 | H11 | 118.4° | 119.4° |
| N1 | C6 | C3 | H12 | 118.4° | 119.5° |
| C6 | N1 | C7 | N2 | 146.8° | 0.3° |
| C6 | N1 | C5 | H10 | 114.5° | 157.6° |
| C6 | N1 | C5 | H9 | 123.6° | 79.3° |
| N1 | C6 | H11 | H12 | 124.5° | 121.1° |
| N1 | C7 | C8 | N2 | 177.0° | 179.7° |
| N1 | C7 | C8 | C9 | 178.7° | 179.9° |
| N1 | C7 | N2 | C11 | 177.2° | 180.0° |
| C7 | N1 | C6 | C3 | 157.2° | 145.8° |
| C7 | N1 | C5 | H10 | 59.5° | 81.9° |
| C7 | N1 | C5 | H9 | 62.5° | 41.2° |
| C7 | N1 | C6 | H11 | 84.4° | 26.5° |
| C7 | N1 | C6 | H12 | 38.8° | 94.6° |
| N1 | C7 | C8 | H13 | 1.3° | 0.1° |
| C7 | C8 | C9 | H13 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 2.7° | 0.0° |
| C8 | C7 | N2 | C11 | 0.1° | 0.3° |
| C7 | C8 | C9 | H14 | 177.3° | 180.0° |
| C8 | C9 | C10 | H14 | 180.0° | 180.0° |
| C8 | C9 | C10 | F1 | 178.9° | 180.0° |
| C8 | C9 | C10 | C11 | 2.2° | 0.2° |
| C9 | C8 | C7 | N2 | 1.8° | 0.3° |
| C9 | C10 | F1 | C11 | 178.9° | 179.8° |
| C9 | C10 | C11 | N2 | 0.5° | 0.2° |
| C10 | C9 | C8 | H13 | 177.3° | 180.0° |
| C9 | C10 | C11 | H15 | 179.5° | 179.7° |
| F1 | C10 | C11 | N2 | 179.4° | 180.0° |
| F1 | C10 | C11 | H15 | 0.6° | 0.1° |
| F1 | C10 | C9 | H14 | 1.1° | 0.0° |
| C10 | C11 | N2 | H15 | 180.0° | 180.0° |
| C10 | C11 | N2 | C7 | 0.6° | 0.0° |
| C11 | C10 | C9 | H14 | 177.8° | 179.8° |
| C6 | C3 | C4 | H8 | 79.6° | 96.4° |
| C6 | C3 | C4 | H7 | 158.6° | 140.4° |
| C3 | C6 | H11 | H12 | 124.5° | 121.3° |
| C6 | C3 | C2 | H4 | 162.7° | 58.5° |
| C6 | C3 | C2 | H5 | 77.6° | 61.4° |
| C6 | C3 | O1 | H6 | 54.5° | 178.6° |
| N2 | C7 | C8 | H13 | 178.2° | 179.7° |
| C7 | N2 | C11 | H15 | 179.4° | 180.0° |
| H8 | C4 | C5 | H10 | 21.7° | 37.5° |
| H8 | C4 | C5 | H9 | 143.7° | 160.6° |
| H7 | C4 | C5 | H10 | 100.2° | 85.6° |
| H7 | C4 | C5 | H9 | 21.8° | 37.5° |
| H13 | C8 | C9 | H14 | 2.7° | 0.0° |
| H2 | C1 | H1 | H3 | 120.0° | 119.9° |
| H2 | C1 | C2 | H4 | 59.8° | 60.0° |
| H2 | C1 | C2 | H5 | 59.8° | 60.0° |
| H1 | C1 | C2 | H4 | 60.2° | 59.9° |
| H1 | C1 | C2 | H5 | 179.9° | 180.0° |
| H3 | C1 | C2 | H4 | 179.8° | 180.0° |
| H3 | C1 | C2 | H5 | 60.1° | 60.0° |
