A1ALY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| N | C3 | sing | 1.47Å | 1.46Å | |
| C4 | N | sing | 1.38Å | 1.37Å | |
| C4 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C6 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C10 | sing | 1.53Å | 1.51Å | |
| F | C10 | sing | 1.40Å | 1.36Å | |
| C10 | F1 | sing | 1.40Å | 1.37Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 110.2° | 109.5° |
| C | C1 | C3 | 111.9° | 109.5° |
| C | C1 | H5 | 107.0° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C2 | C1 | C3 | 113.5° | 109.4° |
| C2 | C1 | H5 | 106.9° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.5° |
| C1 | C2 | H8 | 109.5° | 109.5° |
| C1 | C3 | N | 112.3° | 109.5° |
| C1 | C3 | C10 | 112.3° | 109.5° |
| C1 | C3 | H | 108.0° | 109.5° |
| C3 | C1 | H5 | 106.9° | 109.5° |
| C3 | N | C4 | 125.4° | 120.0° |
| N | C3 | C10 | 106.7° | 109.5° |
| N | C3 | H | 109.0° | 109.5° |
| C3 | N | H9 | 105.4° | 120.0° |
| N | C4 | N1 | 118.3° | 120.9° |
| N | C4 | C9 | 122.0° | 120.8° |
| C4 | N | H9 | 105.3° | 120.0° |
| C4 | N1 | C5 | 118.0° | 121.0° |
| N1 | C4 | C9 | 119.5° | 118.3° |
| N1 | C5 | N2 | 128.8° | 122.7° |
| N1 | C5 | H10 | 115.6° | 118.6° |
| C5 | N2 | C6 | 112.5° | 120.7° |
| N2 | C5 | H10 | 115.6° | 118.7° |
| N2 | C6 | N3 | 125.8° | 134.3° |
| N2 | C6 | C9 | 125.8° | 118.5° |
| C6 | N3 | C7 | 108.0° | 110.0° |
| N3 | C6 | C9 | 108.4° | 107.1° |
| C6 | N3 | H1 | 126.0° | 125.0° |
| N3 | C7 | C8 | 110.3° | 109.8° |
| C7 | N3 | H1 | 126.0° | 125.0° |
| N3 | C7 | H11 | 124.8° | 125.1° |
| C7 | C8 | C9 | 106.6° | 106.8° |
| C8 | C7 | H11 | 124.8° | 125.1° |
| C7 | C8 | H12 | 126.7° | 126.6° |
| C8 | C9 | C4 | 138.1° | 135.1° |
| C8 | C9 | C6 | 106.6° | 106.2° |
| C9 | C8 | H12 | 126.7° | 126.6° |
| C4 | C9 | C6 | 115.3° | 118.7° |
| C3 | C10 | F | 109.3° | 109.5° |
| C3 | C10 | F1 | 109.6° | 109.5° |
| C3 | C10 | H13 | 109.2° | 109.5° |
| C10 | C3 | H | 108.4° | 109.5° |
| F | C10 | F1 | 106.1° | 109.5° |
| F | C10 | H13 | 111.3° | 109.5° |
| F1 | C10 | H13 | 111.2° | 109.4° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H6 | C2 | H8 | 109.5° | 109.4° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H2 | C | H3 | 109.4° | 109.4° |
| H2 | C | H4 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 126.4° | 120.0° |
| C | C1 | C2 | H5 | 115.9° | 120.0° |
| C | C1 | C3 | H5 | 116.8° | 120.0° |
| C | C1 | C3 | N | 64.3° | 175.5° |
| C | C1 | C3 | C10 | 175.5° | 64.6° |
| C | C1 | C3 | H | 55.9° | 55.4° |
| C | C1 | C2 | H6 | 180.0° | 60.0° |
| C | C1 | C2 | H7 | 60.0° | 60.0° |
| C | C1 | C2 | H8 | 60.0° | 180.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | C3 | H5 | 117.7° | 120.0° |
| C2 | C1 | C3 | N | 170.2° | 55.5° |
| C2 | C1 | C3 | C10 | 50.0° | 175.5° |
| C2 | C1 | C3 | H | 69.6° | 64.5° |
| C1 | C2 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | H6 | H8 | 120.0° | 120.0° |
| C1 | C2 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | C | H2 | 180.0° | 65.7° |
| C2 | C1 | C | H3 | 60.0° | 174.4° |
| C2 | C1 | C | H4 | 60.0° | 54.3° |
| C1 | C3 | N | C10 | 123.4° | 120.0° |
| C1 | C3 | N | H | 119.7° | 120.0° |
| C1 | C3 | N | C4 | 130.0° | 155.0° |
| C1 | C3 | C10 | H | 119.3° | 120.0° |
| C1 | C3 | C10 | F | 177.6° | 64.5° |
| C1 | C3 | C10 | F1 | 66.5° | 175.5° |
| C1 | C3 | C10 | H13 | 55.6° | 55.5° |
| C3 | C1 | C2 | H6 | 53.6° | 59.9° |
| C3 | C1 | C2 | H7 | 173.6° | 180.0° |
| C3 | C1 | C2 | H8 | 66.4° | 60.0° |
| C3 | C1 | C | H2 | 52.7° | 54.3° |
| C3 | C1 | C | H3 | 67.3° | 65.7° |
| C3 | C1 | C | H4 | 172.7° | 174.3° |
| C1 | C3 | N | H9 | 7.9° | 25.1° |
| C3 | N | C4 | H9 | 122.2° | 179.9° |
| C3 | N | C4 | N1 | 4.2° | 0.0° |
| C3 | N | C4 | C9 | 170.9° | 180.0° |
| N | C3 | C10 | H | 117.3° | 120.0° |
| N | C3 | C10 | F | 59.0° | 55.5° |
| N | C3 | C10 | F1 | 56.9° | 64.5° |
| N | C3 | C10 | H13 | 179.0° | 175.5° |
| N | C3 | C1 | H5 | 52.5° | 64.5° |
| N | C4 | N1 | C9 | 175.2° | 180.0° |
| N | C4 | N1 | C5 | 173.3° | 180.0° |
| N | C4 | C9 | C8 | 8.7° | 0.0° |
| N | C4 | C9 | C6 | 172.1° | 180.0° |
| C4 | N | C3 | C10 | 106.5° | 85.0° |
| C4 | N | C3 | H | 10.3° | 35.0° |
| C4 | N1 | C5 | N2 | 1.0° | 0.0° |
| N1 | C4 | C9 | C8 | 176.3° | 180.0° |
| N1 | C4 | C9 | C6 | 2.9° | 0.0° |
| C4 | N1 | C5 | H10 | 179.0° | 180.0° |
| N1 | C4 | N | H9 | 118.0° | 179.9° |
| N1 | C5 | N2 | H10 | 180.0° | 180.0° |
| N1 | C5 | N2 | C6 | 2.5° | 0.0° |
| C5 | N1 | C4 | C9 | 1.9° | 0.0° |
| C5 | N2 | C6 | N3 | 177.9° | 180.0° |
| C5 | N2 | C6 | C9 | 1.0° | 0.0° |
| N2 | C6 | N3 | C9 | 179.1° | 180.0° |
| N2 | C6 | N3 | C7 | 178.4° | 180.0° |
| N2 | C6 | C9 | C8 | 178.0° | 180.0° |
| N2 | C6 | C9 | C4 | 1.5° | 0.0° |
| N2 | C6 | N3 | H1 | 1.6° | 0.0° |
| C6 | N2 | C5 | H10 | 177.6° | 179.9° |
| C6 | N3 | C7 | H1 | 180.0° | 180.0° |
| C6 | N3 | C7 | C8 | 0.0° | 0.0° |
| N3 | C6 | C9 | C8 | 1.1° | 0.0° |
| N3 | C6 | C9 | C4 | 179.4° | 180.0° |
| C6 | N3 | C7 | H11 | 180.0° | 179.9° |
| N3 | C7 | C8 | H11 | 180.0° | 179.9° |
| N3 | C7 | C8 | C9 | 0.7° | 0.0° |
| C7 | N3 | C6 | C9 | 0.7° | 0.0° |
| N3 | C7 | C8 | H12 | 179.3° | 180.0° |
| C7 | C8 | C9 | H12 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 179.6° | 180.0° |
| C7 | C8 | C9 | C6 | 1.1° | 0.1° |
| C8 | C7 | N3 | H1 | 180.0° | 179.9° |
| C8 | C9 | C4 | C6 | 179.2° | 180.0° |
| C9 | C8 | C7 | H11 | 179.3° | 179.9° |
| C4 | C9 | C8 | H12 | 0.4° | 0.0° |
| C9 | C4 | N | H9 | 66.9° | 0.1° |
| C9 | C6 | N3 | H1 | 179.3° | 180.0° |
| C6 | C9 | C8 | H12 | 178.9° | 180.0° |
| C3 | C10 | F | F1 | 118.1° | 120.0° |
| C3 | C10 | F | H13 | 120.7° | 120.0° |
| C3 | C10 | F1 | H13 | 120.8° | 120.0° |
| C10 | C3 | C1 | H5 | 67.7° | 55.5° |
| C10 | C3 | N | H9 | 131.3° | 94.9° |
| F | C10 | F1 | H13 | 121.2° | 120.0° |
| F | C10 | C3 | H | 58.3° | 175.5° |
| F1 | C10 | C3 | H | 174.2° | 55.5° |
| H1 | N3 | C7 | H11 | 0.0° | 0.1° |
| H11 | C7 | C8 | H12 | 0.7° | 0.1° |
| H13 | C10 | C3 | H | 63.7° | 64.5° |
| H | C3 | C1 | H5 | 172.8° | 175.5° |
| H | C3 | N | H9 | 111.8° | 145.1° |
| H5 | C1 | C2 | H6 | 64.1° | 179.9° |
| H5 | C1 | C2 | H7 | 56.0° | 60.0° |
| H5 | C1 | C2 | H8 | 175.9° | 60.0° |
| H5 | C1 | C | H2 | 64.1° | 174.3° |
| H5 | C1 | C | H3 | 175.9° | 54.4° |
| H5 | C1 | C | H4 | 55.9° | 65.7° |
| H6 | C2 | H7 | H8 | 120.0° | 120.0° |
| H2 | C | H3 | H4 | 119.9° | 119.9° |
