A1AL4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.36Å | 1.39Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | N | sing | 1.46Å | 1.46Å | |
| N | C6 | sing | 1.35Å | 1.34Å | |
| C6 | O1 | doub | 1.22Å | 1.23Å | |
| C7 | C6 | sing | 1.48Å | 1.52Å | |
| C7 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C9 | sing | 1.33Å | 1.35Å | Aromatic |
| C9 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C10 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.46Å | 1.42Å | Aromatic |
| C12 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C12 | doub | 1.41Å | 1.40Å | Aromatic |
| C13 | C5 | sing | 1.53Å | 1.55Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C15 | C13 | sing | 1.51Å | 1.49Å | |
| C15 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | N5 | sing | 1.29Å | 1.36Å | Aromatic |
| N5 | N6 | doub | 1.29Å | 1.29Å | Aromatic |
| N6 | N7 | sing | 1.29Å | 1.35Å | Aromatic |
| N7 | C15 | sing | 1.35Å | 1.34Å | Aromatic |
| C16 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| N7 | H3 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.7° | 117.0° |
| O | C | H4 | 109.5° | 109.5° |
| O | C | H6 | 109.5° | 109.5° |
| O | C | H5 | 109.4° | 109.5° |
| O | C1 | C2 | 119.9° | 120.1° |
| O | C1 | C17 | 120.2° | 120.1° |
| C1 | C2 | C3 | 120.0° | 119.9° |
| C2 | C1 | C17 | 119.6° | 119.9° |
| C1 | C2 | H7 | 120.0° | 120.1° |
| C2 | C3 | C4 | 121.2° | 120.0° |
| C2 | C3 | H8 | 119.4° | 119.9° |
| C3 | C2 | H7 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.5° | 119.9° |
| C3 | C4 | C16 | 118.1° | 120.1° |
| C4 | C3 | H8 | 119.4° | 120.0° |
| C4 | C5 | N | 112.5° | 109.4° |
| C4 | C5 | C13 | 112.3° | 109.5° |
| C5 | C4 | C16 | 121.4° | 120.0° |
| C4 | C5 | H | 107.5° | 109.5° |
| C5 | N | C6 | 120.6° | 120.0° |
| N | C5 | C13 | 108.8° | 109.5° |
| N | C5 | H | 108.2° | 109.4° |
| C5 | N | H9 | 119.7° | 120.0° |
| N | C6 | O1 | 121.9° | 120.0° |
| N | C6 | C7 | 116.2° | 120.0° |
| C6 | N | H9 | 119.7° | 120.0° |
| O1 | C6 | C7 | 121.9° | 120.0° |
| C6 | C7 | N1 | 117.0° | 120.9° |
| C6 | C7 | C12 | 122.9° | 120.9° |
| C7 | N1 | C8 | 117.9° | 121.1° |
| N1 | C7 | C12 | 120.1° | 118.2° |
| N1 | C8 | N2 | 128.4° | 122.9° |
| N1 | C8 | H10 | 115.8° | 118.5° |
| C8 | N2 | C9 | 112.4° | 120.7° |
| N2 | C8 | H10 | 115.8° | 118.6° |
| N2 | C9 | N3 | 125.9° | 134.4° |
| N2 | C9 | C12 | 125.8° | 118.5° |
| C9 | N3 | C10 | 108.1° | 110.0° |
| N3 | C9 | C12 | 108.3° | 107.0° |
| C9 | N3 | H1 | 125.9° | 125.0° |
| N3 | C10 | C11 | 110.2° | 110.0° |
| C10 | N3 | H1 | 126.0° | 125.0° |
| N3 | C10 | H11 | 124.9° | 125.0° |
| C10 | C11 | C12 | 106.7° | 106.9° |
| C11 | C10 | H11 | 124.9° | 125.0° |
| C10 | C11 | H12 | 126.6° | 126.5° |
| C11 | C12 | C7 | 137.8° | 135.3° |
| C11 | C12 | C9 | 106.8° | 106.1° |
| C12 | C11 | H12 | 126.7° | 126.6° |
| C7 | C12 | C9 | 115.4° | 118.6° |
| C5 | C13 | C14 | 112.2° | 109.5° |
| C5 | C13 | C15 | 109.8° | 109.5° |
| C13 | C5 | H | 107.2° | 109.5° |
| C5 | C13 | H2 | 107.3° | 109.5° |
| C14 | C13 | C15 | 111.7° | 109.5° |
| C14 | C13 | H2 | 107.5° | 109.4° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| C13 | C14 | H13 | 109.5° | 109.4° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C15 | N4 | 122.6° | 126.7° |
| C13 | C15 | N7 | 128.8° | 126.7° |
| C15 | C13 | H2 | 108.0° | 109.5° |
| C15 | N4 | N5 | 106.0° | 108.0° |
| N4 | C15 | N7 | 108.3° | 106.6° |
| N4 | N5 | N6 | 110.8° | 109.4° |
| N5 | N6 | N7 | 106.0° | 108.9° |
| N6 | N7 | C15 | 108.8° | 107.1° |
| N6 | N7 | H3 | 125.6° | 126.5° |
| C15 | N7 | H3 | 125.6° | 126.4° |
| C4 | C16 | C17 | 121.2° | 120.1° |
| C4 | C16 | H16 | 119.4° | 120.0° |
| C16 | C17 | C1 | 119.9° | 120.0° |
| C16 | C17 | H17 | 120.1° | 120.0° |
| C17 | C16 | H16 | 119.4° | 120.0° |
| C1 | C17 | H17 | 120.0° | 120.0° |
| H15 | C14 | H13 | 109.4° | 109.5° |
| H15 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.4° |
| H4 | C | H6 | 109.5° | 109.5° |
| H4 | C | H5 | 109.5° | 109.5° |
| H6 | C | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 5.0° | 180.0° |
| C | O | C1 | C17 | 179.1° | 0.3° |
| O | C | H4 | H6 | 120.0° | 120.0° |
| O | C | H4 | H5 | 120.0° | 120.0° |
| O | C | H6 | H5 | 120.0° | 120.0° |
| O | C1 | C2 | C17 | 174.1° | 179.7° |
| O | C1 | C2 | C3 | 173.4° | 180.0° |
| O | C1 | C17 | C16 | 172.0° | 179.9° |
| O | C1 | C17 | H17 | 7.9° | 0.0° |
| O | C1 | C2 | H7 | 6.6° | 0.0° |
| C1 | O | C | H4 | 180.0° | 60.0° |
| C1 | O | C | H6 | 60.0° | 60.0° |
| C1 | O | C | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C17 | C16 | 2.0° | 0.2° |
| C2 | C1 | C17 | H17 | 178.0° | 179.8° |
| C1 | C2 | C3 | H8 | 179.5° | 180.0° |
| C2 | C3 | C4 | H8 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 178.6° | 180.0° |
| C2 | C3 | C4 | C16 | 0.4° | 0.2° |
| C3 | C2 | C1 | C17 | 0.7° | 0.2° |
| C3 | C4 | C5 | C16 | 179.0° | 179.8° |
| C3 | C4 | C5 | N | 127.6° | 140.0° |
| C3 | C4 | C5 | C13 | 109.1° | 100.0° |
| C3 | C4 | C16 | C17 | 1.0° | 0.2° |
| C3 | C4 | C5 | H | 8.5° | 20.1° |
| C4 | C3 | C2 | H7 | 179.4° | 179.9° |
| C3 | C4 | C16 | H16 | 179.1° | 179.8° |
| C4 | C5 | N | C13 | 125.2° | 120.0° |
| C4 | C5 | N | H | 118.7° | 120.0° |
| C4 | C5 | N | C6 | 95.8° | 155.0° |
| C4 | C5 | C13 | H | 117.9° | 120.0° |
| C4 | C5 | C13 | C14 | 75.7° | 60.0° |
| C4 | C5 | C13 | C15 | 159.4° | 180.0° |
| C5 | C4 | C16 | C17 | 180.0° | 180.0° |
| C4 | C5 | C13 | H2 | 42.3° | 60.0° |
| C4 | C5 | N | H9 | 84.2° | 25.0° |
| C5 | C4 | C3 | H8 | 1.4° | 0.0° |
| C5 | C4 | C16 | H16 | 0.1° | 0.0° |
| C5 | N | C6 | H9 | 180.0° | 180.0° |
| C5 | N | C6 | O1 | 10.9° | 0.0° |
| C5 | N | C6 | C7 | 169.3° | 180.0° |
| N | C5 | C13 | H | 116.8° | 120.0° |
| N | C5 | C13 | C14 | 159.0° | 180.0° |
| N | C5 | C13 | C15 | 34.2° | 60.0° |
| N | C5 | C4 | C16 | 51.3° | 39.8° |
| N | C5 | C13 | H2 | 83.0° | 60.0° |
| N | C6 | O1 | C7 | 179.7° | 180.0° |
| N | C6 | C7 | N1 | 2.7° | 0.0° |
| N | C6 | C7 | C12 | 178.0° | 180.0° |
| C6 | N | C5 | C13 | 139.0° | 85.0° |
| C6 | N | C5 | H | 22.9° | 35.0° |
| O1 | C6 | C7 | N1 | 177.6° | 180.0° |
| O1 | C6 | C7 | C12 | 1.8° | 0.0° |
| O1 | C6 | N | H9 | 169.1° | 180.0° |
| C6 | C7 | N1 | C12 | 179.4° | 180.0° |
| C6 | C7 | N1 | C8 | 178.7° | 179.9° |
| C6 | C7 | C12 | C11 | 1.5° | 0.0° |
| C6 | C7 | C12 | C9 | 179.4° | 180.0° |
| C7 | C6 | N | H9 | 10.7° | 0.0° |
| C7 | N1 | C8 | N2 | 1.2° | 0.0° |
| N1 | C7 | C12 | C11 | 179.2° | 180.0° |
| N1 | C7 | C12 | C9 | 0.1° | 0.0° |
| C7 | N1 | C8 | H10 | 178.8° | 180.0° |
| N1 | C8 | N2 | H10 | 180.0° | 180.0° |
| N1 | C8 | N2 | C9 | 0.8° | 0.0° |
| C8 | N1 | C7 | C12 | 0.7° | 0.1° |
| C8 | N2 | C9 | N3 | 178.7° | 180.0° |
| C8 | N2 | C9 | C12 | 0.2° | 0.0° |
| N2 | C9 | N3 | C12 | 179.1° | 180.0° |
| N2 | C9 | N3 | C10 | 179.5° | 179.9° |
| N2 | C9 | C12 | C11 | 179.9° | 180.0° |
| N2 | C9 | C12 | C7 | 0.6° | 0.0° |
| N2 | C9 | N3 | H1 | 0.5° | 0.0° |
| C9 | N2 | C8 | H10 | 179.3° | 180.0° |
| C9 | N3 | C10 | H1 | 180.0° | 179.9° |
| C9 | N3 | C10 | C11 | 1.5° | 0.1° |
| N3 | C9 | C12 | C11 | 0.9° | 0.0° |
| N3 | C9 | C12 | C7 | 178.5° | 180.0° |
| C9 | N3 | C10 | H11 | 178.5° | 180.0° |
| N3 | C10 | C11 | H11 | 180.0° | 179.9° |
| N3 | C10 | C11 | C12 | 0.9° | 0.1° |
| C10 | N3 | C9 | C12 | 1.4° | 0.0° |
| N3 | C10 | C11 | H12 | 179.1° | 179.9° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 179.2° | 180.0° |
| C10 | C11 | C12 | C9 | 0.0° | 0.0° |
| C11 | C10 | N3 | H1 | 178.5° | 180.0° |
| C11 | C12 | C7 | C9 | 179.1° | 180.0° |
| C12 | C11 | C10 | H11 | 179.1° | 180.0° |
| C7 | C12 | C11 | H12 | 0.8° | 0.1° |
| C12 | C9 | N3 | H1 | 178.6° | 180.0° |
| C9 | C12 | C11 | H12 | 180.0° | 179.9° |
| C5 | C13 | C14 | C15 | 123.8° | 120.0° |
| C5 | C13 | C14 | H2 | 117.8° | 120.0° |
| C5 | C13 | C15 | H2 | 116.8° | 120.0° |
| C5 | C13 | C15 | N4 | 88.7° | 95.0° |
| C5 | C13 | C15 | N7 | 83.9° | 85.3° |
| C13 | C5 | C4 | C16 | 71.9° | 80.2° |
| C13 | C5 | N | H9 | 41.0° | 95.0° |
| C5 | C13 | C14 | H15 | 180.0° | 60.0° |
| C5 | C13 | C14 | H13 | 60.0° | 180.0° |
| C5 | C13 | C14 | H14 | 60.0° | 60.1° |
| C14 | C13 | C15 | H2 | 118.1° | 120.0° |
| C14 | C13 | C15 | N4 | 146.1° | 145.0° |
| C14 | C13 | C15 | N7 | 41.2° | 34.7° |
| C14 | C13 | C5 | H | 42.2° | 60.0° |
| C13 | C14 | H15 | H13 | 120.0° | 120.0° |
| C13 | C14 | H15 | H14 | 120.0° | 120.0° |
| C13 | C14 | H13 | H14 | 120.0° | 120.0° |
| C13 | C15 | N4 | N7 | 174.0° | 179.7° |
| C13 | C15 | N4 | N5 | 172.1° | 179.9° |
| C13 | C15 | N7 | N6 | 171.8° | 180.0° |
| C15 | C13 | C5 | H | 82.7° | 60.0° |
| C13 | C15 | N7 | H3 | 8.2° | 0.0° |
| C15 | C13 | C14 | H15 | 56.1° | 180.0° |
| C15 | C13 | C14 | H13 | 63.8° | 60.0° |
| C15 | C13 | C14 | H14 | 176.1° | 60.0° |
| C15 | N4 | N5 | N6 | 1.5° | 0.4° |
| N4 | C15 | N7 | N6 | 1.7° | 0.2° |
| N4 | C15 | C13 | H2 | 28.0° | 25.0° |
| N4 | C15 | N7 | H3 | 178.3° | 179.8° |
| N4 | N5 | N6 | N7 | 0.4° | 0.2° |
| N5 | N4 | C15 | N7 | 1.9° | 0.4° |
| N5 | N6 | N7 | C15 | 0.8° | 0.0° |
| N5 | N6 | N7 | H3 | 179.2° | 180.0° |
| N6 | N7 | C15 | H3 | 180.0° | 180.0° |
| N7 | C15 | C13 | H2 | 159.3° | 154.7° |
| C4 | C16 | C17 | H16 | 180.0° | 180.0° |
| C4 | C16 | C17 | C1 | 2.2° | 0.0° |
| C16 | C4 | C5 | H | 170.4° | 159.7° |
| C4 | C16 | C17 | H17 | 177.8° | 180.0° |
| C16 | C4 | C3 | H8 | 179.6° | 179.8° |
| C16 | C17 | C1 | H17 | 180.0° | 180.0° |
| C17 | C1 | C2 | H7 | 179.3° | 179.8° |
| C1 | C17 | C16 | H16 | 177.8° | 180.0° |
| H1 | N3 | C10 | H11 | 1.5° | 0.1° |
| H | C5 | C13 | H2 | 160.2° | 180.0° |
| H | C5 | N | H9 | 157.1° | 145.0° |
| H11 | C10 | C11 | H12 | 0.9° | 0.1° |
| H2 | C13 | C14 | H15 | 62.2° | 60.0° |
| H2 | C13 | C14 | H13 | 177.8° | 60.0° |
| H2 | C13 | C14 | H14 | 57.8° | 179.9° |
| H17 | C17 | C16 | H16 | 2.2° | 0.0° |
| H15 | C14 | H13 | H14 | 119.9° | 120.0° |
| H8 | C3 | C2 | H7 | 0.5° | 0.0° |
| H4 | C | H6 | H5 | 120.0° | 120.0° |
