A1AL0
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 | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.55Å | |
| N | C3 | sing | 1.47Å | 1.46Å | |
| C4 | N | sing | 1.38Å | 1.36Å | |
| C4 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | N2 | doub | 1.32Å | 1.34Å | 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 | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.35Å | Aromatic |
| N5 | C12 | sing | 1.47Å | 1.46Å | |
| C13 | N5 | sing | 1.35Å | 1.34Å | Aromatic |
| C10 | C13 | doub | 1.35Å | 1.40Å | Aromatic |
| 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 | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| 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 | H4 | sing | 1.09Å | 1.10Å | |
| C | H3 | 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 | 110.0° | 109.5° |
| C | C1 | C3 | 111.8° | 109.5° |
| C | C1 | H5 | 107.0° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| C2 | C1 | C3 | 113.8° | 109.5° |
| C2 | C1 | H5 | 107.1° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.4° |
| C1 | C2 | H7 | 109.5° | 109.5° |
| C1 | C2 | H8 | 109.5° | 109.4° |
| C1 | C3 | N | 110.0° | 109.4° |
| C1 | C3 | C10 | 112.5° | 109.5° |
| C1 | C3 | H | 108.0° | 109.5° |
| C3 | C1 | H5 | 106.8° | 109.5° |
| C3 | N | C4 | 125.5° | 120.0° |
| N | C3 | C10 | 108.8° | 109.5° |
| N | C3 | H | 109.1° | 109.5° |
| C3 | N | H9 | 105.3° | 120.0° |
| N | C4 | N1 | 118.3° | 120.8° |
| N | C4 | C9 | 122.0° | 120.8° |
| C4 | N | H9 | 105.3° | 120.0° |
| C4 | N1 | C5 | 117.4° | 121.0° |
| N1 | C4 | C9 | 119.7° | 118.3° |
| N1 | C5 | N2 | 129.0° | 122.7° |
| N1 | C5 | H10 | 115.5° | 118.7° |
| C5 | N2 | C6 | 112.9° | 120.7° |
| N2 | C5 | H10 | 115.5° | 118.6° |
| N2 | C6 | N3 | 126.3° | 134.3° |
| N2 | C6 | C9 | 125.3° | 118.6° |
| C6 | N3 | C7 | 108.0° | 110.0° |
| N3 | C6 | C9 | 108.3° | 107.2° |
| 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 | 106.7° | 106.8° |
| C8 | C7 | H11 | 124.8° | 125.1° |
| C7 | C8 | H12 | 126.7° | 126.6° |
| C8 | C9 | C4 | 137.7° | 135.1° |
| C8 | C9 | C6 | 106.6° | 106.2° |
| C9 | C8 | H12 | 126.7° | 126.6° |
| C4 | C9 | C6 | 115.6° | 118.7° |
| C3 | C10 | C11 | 126.8° | 126.0° |
| C3 | C10 | C13 | 129.6° | 126.0° |
| C10 | C3 | H | 108.3° | 109.5° |
| C10 | C11 | N4 | 112.7° | 108.2° |
| C11 | C10 | C13 | 103.5° | 107.9° |
| C10 | C11 | H13 | 123.6° | 125.9° |
| C11 | N4 | N5 | 104.7° | 108.2° |
| N4 | C11 | H13 | 123.6° | 125.9° |
| N4 | N5 | C12 | 119.9° | 126.0° |
| N4 | N5 | C13 | 112.2° | 107.9° |
| C12 | N5 | C13 | 127.9° | 126.0° |
| N5 | C12 | H16 | 109.5° | 109.5° |
| N5 | C12 | H15 | 109.5° | 109.4° |
| N5 | C12 | H14 | 109.5° | 109.5° |
| N5 | C13 | C10 | 106.8° | 107.7° |
| N5 | C13 | H17 | 126.6° | 126.1° |
| C10 | C13 | H17 | 126.6° | 126.1° |
| H16 | C12 | H15 | 109.5° | 109.6° |
| H16 | C12 | H14 | 109.5° | 109.5° |
| H15 | C12 | H14 | 109.5° | 109.4° |
| H6 | C2 | H7 | 109.4° | 109.5° |
| H6 | C2 | H8 | 109.4° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H2 | C | H4 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H4 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 126.3° | 120.0° |
| C | C1 | C2 | H5 | 115.9° | 119.9° |
| C | C1 | C3 | H5 | 116.7° | 120.0° |
| C | C1 | C3 | N | 59.1° | 175.0° |
| C | C1 | C3 | C10 | 179.4° | 65.0° |
| C | C1 | C3 | H | 59.9° | 55.0° |
| C | C1 | C2 | H6 | 180.0° | 60.0° |
| C | C1 | C2 | H7 | 60.0° | 59.9° |
| C | C1 | C2 | H8 | 60.0° | 179.9° |
| C1 | C | H2 | H4 | 120.0° | 120.1° |
| C1 | C | H2 | H3 | 120.0° | 119.9° |
| C1 | C | H4 | H3 | 120.0° | 120.0° |
| C2 | C1 | C3 | H5 | 118.0° | 120.0° |
| C2 | C1 | C3 | N | 175.6° | 65.0° |
| C2 | C1 | C3 | C10 | 54.1° | 55.0° |
| C2 | C1 | C3 | H | 65.5° | 175.0° |
| 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° | 180.0° |
| C2 | C1 | C | H4 | 60.0° | 60.0° |
| C2 | C1 | C | H3 | 60.0° | 60.1° |
| C1 | C3 | N | C10 | 123.7° | 120.0° |
| C1 | C3 | N | H | 118.3° | 120.0° |
| C1 | C3 | N | C4 | 126.9° | 85.0° |
| C1 | C3 | C10 | H | 119.4° | 120.0° |
| C1 | C3 | C10 | C11 | 70.9° | 80.0° |
| C1 | C3 | C10 | C13 | 113.9° | 99.8° |
| C3 | C1 | C2 | H6 | 53.7° | 60.0° |
| C3 | C1 | C2 | H7 | 66.3° | 180.0° |
| C3 | C1 | C2 | H8 | 173.7° | 60.0° |
| C3 | C1 | C | H2 | 52.6° | 60.0° |
| C3 | C1 | C | H4 | 172.6° | 180.0° |
| C3 | C1 | C | H3 | 67.4° | 60.0° |
| C1 | C3 | N | H9 | 110.9° | 95.0° |
| C3 | N | C4 | H9 | 122.2° | 180.0° |
| C3 | N | C4 | N1 | 15.2° | 0.0° |
| C3 | N | C4 | C9 | 165.1° | 180.0° |
| N | C3 | C10 | H | 118.5° | 120.0° |
| N | C3 | C10 | C11 | 51.3° | 40.0° |
| N | C3 | C10 | C13 | 124.0° | 140.3° |
| N | C3 | C1 | H5 | 57.6° | 55.0° |
| N | C4 | N1 | C9 | 179.7° | 180.0° |
| N | C4 | N1 | C5 | 178.4° | 180.0° |
| N | C4 | C9 | C8 | 1.6° | 0.1° |
| N | C4 | C9 | C6 | 176.9° | 180.0° |
| C4 | N | C3 | C10 | 109.4° | 155.0° |
| C4 | N | C3 | H | 8.6° | 35.0° |
| C4 | N1 | C5 | N2 | 0.9° | 0.1° |
| N1 | C4 | C9 | C8 | 178.7° | 179.9° |
| N1 | C4 | C9 | C6 | 2.9° | 0.0° |
| C4 | N1 | C5 | H10 | 179.1° | 180.0° |
| N1 | C4 | N | H9 | 137.4° | 180.0° |
| N1 | C5 | N2 | H10 | 180.0° | 179.9° |
| N1 | C5 | N2 | C6 | 1.2° | 0.1° |
| C5 | N1 | C4 | C9 | 1.3° | 0.0° |
| C5 | N2 | C6 | N3 | 179.6° | 179.9° |
| C5 | N2 | C6 | C9 | 0.7° | 0.2° |
| N2 | C6 | N3 | C9 | 179.0° | 179.9° |
| N2 | C6 | N3 | C7 | 178.6° | 179.9° |
| N2 | C6 | C9 | C8 | 178.5° | 180.0° |
| N2 | C6 | C9 | C4 | 2.7° | 0.1° |
| N2 | C6 | N3 | H1 | 1.4° | 0.0° |
| C6 | N2 | C5 | H10 | 178.8° | 179.9° |
| C6 | N3 | C7 | H1 | 180.0° | 180.0° |
| C6 | N3 | C7 | C8 | 0.1° | 0.0° |
| N3 | C6 | C9 | C8 | 0.6° | 0.0° |
| N3 | C6 | C9 | C4 | 178.3° | 180.0° |
| C6 | N3 | C7 | H11 | 179.9° | 179.9° |
| N3 | C7 | C8 | H11 | 180.0° | 180.0° |
| N3 | C7 | C8 | C9 | 0.2° | 0.1° |
| C7 | N3 | C6 | C9 | 0.5° | 0.0° |
| N3 | C7 | C8 | H12 | 179.7° | 179.9° |
| C7 | C8 | C9 | H12 | 180.0° | 179.9° |
| C7 | C8 | C9 | C4 | 178.0° | 180.0° |
| C7 | C8 | C9 | C6 | 0.5° | 0.1° |
| C8 | C7 | N3 | H1 | 179.9° | 180.0° |
| C8 | C9 | C4 | C6 | 178.4° | 179.9° |
| C9 | C8 | C7 | H11 | 179.7° | 179.9° |
| C4 | C9 | C8 | H12 | 2.0° | 0.2° |
| C9 | C4 | N | H9 | 42.9° | 0.1° |
| C9 | C6 | N3 | H1 | 179.6° | 180.0° |
| C6 | C9 | C8 | H12 | 179.5° | 179.9° |
| C3 | C10 | C11 | C13 | 176.2° | 179.8° |
| C3 | C10 | C11 | N4 | 177.2° | 179.7° |
| C3 | C10 | C13 | N5 | 177.1° | 179.8° |
| C3 | C10 | C13 | H17 | 2.8° | 0.3° |
| C3 | C10 | C11 | H13 | 2.8° | 0.3° |
| C10 | C3 | C1 | H5 | 63.9° | 175.0° |
| C10 | C3 | N | H9 | 12.7° | 25.0° |
| C10 | C11 | N4 | H13 | 180.0° | 180.0° |
| C10 | C11 | N4 | N5 | 0.5° | 0.1° |
| C11 | C10 | C13 | N5 | 1.0° | 0.0° |
| C11 | C10 | C13 | H17 | 178.9° | 179.9° |
| C11 | C10 | C3 | H | 169.8° | 160.0° |
| C11 | N4 | N5 | C12 | 178.8° | 180.0° |
| C11 | N4 | N5 | C13 | 0.2° | 0.0° |
| N4 | C11 | C10 | C13 | 1.0° | 0.0° |
| N4 | N5 | C12 | C13 | 178.8° | 179.9° |
| N4 | N5 | C13 | C10 | 0.8° | 0.0° |
| N4 | N5 | C13 | H17 | 179.2° | 180.0° |
| N4 | N5 | C12 | H16 | 0.0° | 90.0° |
| N4 | N5 | C12 | H15 | 120.0° | 30.1° |
| N4 | N5 | C12 | H14 | 120.0° | 150.0° |
| N5 | N4 | C11 | H13 | 179.5° | 180.0° |
| C12 | N5 | C13 | C10 | 178.0° | 179.9° |
| C12 | N5 | C13 | H17 | 2.0° | 0.1° |
| N5 | C12 | H16 | H15 | 120.0° | 120.0° |
| N5 | C12 | H16 | H14 | 120.0° | 120.0° |
| N5 | C12 | H15 | H14 | 120.0° | 119.9° |
| N5 | C13 | C10 | H17 | 180.0° | 179.9° |
| C13 | N5 | C12 | H16 | 178.8° | 90.0° |
| C13 | N5 | C12 | H15 | 61.2° | 150.0° |
| C13 | N5 | C12 | H14 | 58.8° | 30.1° |
| C13 | C10 | C11 | H13 | 179.0° | 180.0° |
| C13 | C10 | C3 | H | 5.5° | 20.3° |
| H1 | N3 | C7 | H11 | 0.1° | 0.0° |
| H11 | C7 | C8 | H12 | 0.3° | 0.0° |
| H16 | C12 | H15 | H14 | 120.0° | 120.0° |
| H | C3 | C1 | H5 | 176.6° | 65.0° |
| H | C3 | N | H9 | 130.8° | 145.0° |
| H5 | C1 | C2 | H6 | 64.1° | 180.0° |
| H5 | C1 | C2 | H7 | 175.9° | 60.0° |
| H5 | C1 | C2 | H8 | 55.9° | 60.0° |
| H5 | C1 | C | H2 | 64.0° | 60.1° |
| H5 | C1 | C | H4 | 56.0° | 60.0° |
| H5 | C1 | C | H3 | 176.0° | 180.0° |
| H6 | C2 | H7 | H8 | 119.9° | 120.1° |
| H2 | C | H4 | H3 | 120.0° | 120.0° |
