A1AI6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | O | sing | 1.43Å | 1.44Å | |
| O | C3 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C8 | sing | 1.35Å | 1.37Å | |
| C8 | O1 | doub | 1.22Å | 1.23Å | |
| N2 | C8 | sing | 1.35Å | 1.38Å | |
| C9 | N2 | sing | 1.40Å | 1.41Å | |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | N3 | sing | 1.31Å | 1.34Å | Aromatic |
| N3 | C11 | doub | 1.33Å | 1.33Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.37Å | Aromatic |
| N5 | C12 | doub | 1.30Å | 1.32Å | Aromatic |
| C12 | C13 | sing | 1.46Å | 1.42Å | Aromatic |
| C11 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| N | C15 | sing | 1.40Å | 1.43Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| N4 | H | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 112.1° | 111.0° |
| C | N | C15 | 115.4° | 111.6° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H3 | 109.5° | 109.4° |
| N | C1 | C2 | 111.9° | 108.1° |
| C1 | N | C15 | 118.7° | 111.9° |
| N | C1 | H4 | 108.9° | 110.3° |
| N | C1 | H5 | 108.8° | 109.6° |
| C1 | C2 | O | 111.7° | 107.9° |
| C1 | C2 | H6 | 108.9° | 109.8° |
| C1 | C2 | H7 | 108.9° | 109.8° |
| C2 | C1 | H4 | 108.9° | 109.6° |
| C2 | C1 | H5 | 108.9° | 109.6° |
| C2 | O | C3 | 111.4° | 116.7° |
| O | C2 | H6 | 109.0° | 109.8° |
| O | C2 | H7 | 108.9° | 109.8° |
| O | C3 | C4 | 118.0° | 118.7° |
| O | C3 | C15 | 120.7° | 121.3° |
| C3 | C4 | C5 | 119.0° | 120.3° |
| C4 | C3 | C15 | 120.9° | 120.0° |
| C3 | C4 | H8 | 120.5° | 119.8° |
| C4 | C5 | C6 | 120.7° | 120.1° |
| C5 | C4 | H8 | 120.5° | 119.9° |
| C4 | C5 | H9 | 119.6° | 120.0° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C6 | C5 | H9 | 119.7° | 120.0° |
| C5 | C6 | H10 | 119.6° | 120.0° |
| C6 | C7 | N1 | 120.5° | 120.0° |
| C6 | C7 | C15 | 118.5° | 120.1° |
| C7 | C6 | H10 | 119.6° | 120.0° |
| C7 | N1 | C8 | 127.3° | 120.0° |
| N1 | C7 | C15 | 119.9° | 119.9° |
| C7 | N1 | H11 | 116.4° | 120.0° |
| N1 | C8 | O1 | 123.4° | 120.0° |
| N1 | C8 | N2 | 112.1° | 120.0° |
| C8 | N1 | H11 | 116.3° | 120.0° |
| O1 | C8 | N2 | 124.3° | 120.0° |
| C8 | N2 | C9 | 127.9° | 120.1° |
| C8 | N2 | H12 | 116.1° | 120.0° |
| N2 | C9 | C10 | 121.7° | 120.3° |
| N2 | C9 | C14 | 120.2° | 120.3° |
| C9 | N2 | H12 | 116.1° | 119.9° |
| C9 | C10 | N3 | 125.7° | 121.5° |
| C10 | C9 | C14 | 118.1° | 119.3° |
| C9 | C10 | H13 | 117.2° | 119.3° |
| C10 | N3 | C11 | 113.8° | 121.7° |
| N3 | C10 | H13 | 117.2° | 119.2° |
| N3 | C11 | N4 | 126.4° | 133.4° |
| N3 | C11 | C13 | 126.4° | 120.1° |
| C11 | N4 | N5 | 111.1° | 109.2° |
| N4 | C11 | C13 | 107.2° | 106.5° |
| C11 | N4 | H | 124.4° | 125.4° |
| N4 | N5 | C12 | 106.3° | 110.1° |
| N5 | N4 | H | 124.4° | 125.4° |
| N5 | C12 | C13 | 111.2° | 107.6° |
| N5 | C12 | H14 | 124.4° | 126.2° |
| C12 | C13 | C11 | 104.2° | 106.5° |
| C12 | C13 | C14 | 137.6° | 134.1° |
| C13 | C12 | H14 | 124.4° | 126.2° |
| C11 | C13 | C14 | 118.2° | 119.4° |
| C13 | C14 | C9 | 117.7° | 118.0° |
| C13 | C14 | H15 | 121.2° | 121.0° |
| C9 | C14 | H15 | 121.1° | 121.0° |
| C7 | C15 | C3 | 120.1° | 119.5° |
| C7 | C15 | N | 121.4° | 118.6° |
| C3 | C15 | N | 118.4° | 121.9° |
| H6 | C2 | H7 | 109.4° | 109.8° |
| H4 | C1 | H5 | 109.5° | 109.6° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C15 | 138.7° | 125.5° |
| C | N | C1 | C2 | 142.5° | 74.6° |
| C | N | C15 | C7 | 67.2° | 75.4° |
| C | N | C15 | C3 | 116.0° | 104.5° |
| C | N | C1 | H4 | 22.2° | 165.6° |
| C | N | C1 | H5 | 97.1° | 44.8° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| N | C | H1 | H3 | 120.0° | 120.0° |
| N | C | H2 | H3 | 120.0° | 120.0° |
| N | C1 | C2 | H4 | 120.4° | 120.3° |
| N | C1 | C2 | H5 | 120.3° | 119.4° |
| N | C1 | C2 | O | 43.5° | 63.7° |
| C1 | N | C15 | C7 | 155.4° | 159.5° |
| C1 | N | C15 | C3 | 21.4° | 20.6° |
| N | C1 | C2 | H6 | 163.8° | 176.7° |
| N | C1 | C2 | H7 | 76.9° | 56.0° |
| N | C1 | H4 | H5 | 118.9° | 120.7° |
| C1 | N | C | H1 | 180.0° | 64.0° |
| C1 | N | C | H2 | 60.0° | 176.0° |
| C1 | N | C | H3 | 60.0° | 56.0° |
| C1 | C2 | O | H6 | 120.3° | 119.6° |
| C1 | C2 | O | H7 | 120.3° | 119.7° |
| C1 | C2 | O | C3 | 59.7° | 45.5° |
| C2 | C1 | N | C15 | 3.8° | 50.9° |
| C1 | C2 | H6 | H7 | 119.0° | 120.8° |
| C2 | C1 | H4 | H5 | 118.9° | 120.3° |
| C2 | O | C3 | C4 | 138.1° | 165.0° |
| C2 | O | C3 | C15 | 35.2° | 14.8° |
| O | C2 | H6 | H7 | 119.0° | 120.8° |
| O | C2 | C1 | H4 | 76.9° | 56.5° |
| O | C2 | C1 | H5 | 163.8° | 176.9° |
| O | C3 | C4 | C15 | 173.3° | 179.8° |
| O | C3 | C4 | C5 | 172.9° | 179.5° |
| O | C3 | C15 | C7 | 171.2° | 179.5° |
| O | C3 | C15 | N | 5.6° | 0.7° |
| O | C3 | C4 | H8 | 7.1° | 0.3° |
| C3 | O | C2 | H6 | 180.0° | 165.1° |
| C3 | O | C2 | H7 | 60.6° | 74.1° |
| C3 | C4 | C5 | H8 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 1.0° | 0.3° |
| C4 | C3 | C15 | C7 | 1.9° | 0.7° |
| C4 | C3 | C15 | N | 178.7° | 179.2° |
| C3 | C4 | C5 | H9 | 179.0° | 179.8° |
| C4 | C5 | C6 | H9 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.8° | 0.1° |
| C5 | C4 | C3 | C15 | 0.4° | 0.7° |
| C4 | C5 | C6 | H10 | 179.2° | 179.9° |
| C5 | C6 | C7 | H10 | 180.0° | 180.0° |
| C5 | C6 | C7 | N1 | 166.9° | 180.0° |
| C5 | C6 | C7 | C15 | 0.7° | 0.0° |
| C6 | C5 | C4 | H8 | 179.0° | 179.9° |
| C6 | C7 | N1 | C15 | 167.4° | 180.0° |
| C6 | C7 | N1 | C8 | 25.9° | 24.8° |
| C6 | C7 | C15 | C3 | 2.1° | 0.4° |
| C6 | C7 | C15 | N | 178.7° | 179.5° |
| C6 | C7 | N1 | H11 | 154.1° | 154.9° |
| C7 | C6 | C5 | H9 | 179.2° | 179.8° |
| C7 | N1 | C8 | H11 | 180.0° | 179.6° |
| C7 | N1 | C8 | O1 | 16.6° | 6.0° |
| C7 | N1 | C8 | N2 | 169.3° | 174.0° |
| N1 | C7 | C15 | C3 | 165.6° | 179.6° |
| N1 | C7 | C15 | N | 11.0° | 0.6° |
| N1 | C7 | C6 | H10 | 13.1° | 0.1° |
| N1 | C8 | O1 | N2 | 173.3° | 180.0° |
| N1 | C8 | N2 | C9 | 174.9° | 174.3° |
| C8 | N1 | C7 | C15 | 166.6° | 155.3° |
| N1 | C8 | N2 | H12 | 5.1° | 5.7° |
| O1 | C8 | N2 | C9 | 11.1° | 5.7° |
| O1 | C8 | N1 | H11 | 163.4° | 174.4° |
| O1 | C8 | N2 | H12 | 168.9° | 174.3° |
| C8 | N2 | C9 | H12 | 180.0° | 180.0° |
| C8 | N2 | C9 | C10 | 37.3° | 154.3° |
| C8 | N2 | C9 | C14 | 140.7° | 25.7° |
| N2 | C8 | N1 | H11 | 10.7° | 5.6° |
| N2 | C9 | C10 | C14 | 178.1° | 180.0° |
| N2 | C9 | C10 | N3 | 177.3° | 180.0° |
| N2 | C9 | C14 | C13 | 179.9° | 180.0° |
| N2 | C9 | C10 | H13 | 2.7° | 0.1° |
| N2 | C9 | C14 | H15 | 0.0° | 0.1° |
| C9 | C10 | N3 | H13 | 180.0° | 179.9° |
| C9 | C10 | N3 | C11 | 2.5° | 0.0° |
| C10 | C9 | C14 | C13 | 1.9° | 0.0° |
| C10 | C9 | N2 | H12 | 142.7° | 25.7° |
| C10 | C9 | C14 | H15 | 178.1° | 180.0° |
| C10 | N3 | C11 | N4 | 176.2° | 180.0° |
| C10 | N3 | C11 | C13 | 1.8° | 0.0° |
| N3 | C10 | C9 | C14 | 0.7° | 0.0° |
| N3 | C11 | N4 | C13 | 178.3° | 180.0° |
| N3 | C11 | N4 | N5 | 178.1° | 179.9° |
| N3 | C11 | C13 | C12 | 178.1° | 180.0° |
| N3 | C11 | C13 | C14 | 0.7° | 0.1° |
| C11 | N3 | C10 | H13 | 177.6° | 179.9° |
| N3 | C11 | N4 | H | 1.9° | 0.0° |
| C11 | N4 | N5 | H | 180.0° | 179.9° |
| C11 | N4 | N5 | C12 | 0.1° | 0.1° |
| N4 | C11 | C13 | C12 | 0.2° | 0.0° |
| N4 | C11 | C13 | C14 | 178.9° | 180.0° |
| N4 | N5 | C12 | C13 | 0.0° | 0.1° |
| N5 | N4 | C11 | C13 | 0.2° | 0.1° |
| N4 | N5 | C12 | H14 | 179.9° | 179.9° |
| N5 | C12 | C13 | H14 | 180.0° | 179.9° |
| N5 | C12 | C13 | C11 | 0.1° | 0.0° |
| N5 | C12 | C13 | C14 | 178.5° | 179.9° |
| C12 | N5 | N4 | H | 179.9° | 180.0° |
| C12 | C13 | C11 | C14 | 178.7° | 179.9° |
| C12 | C13 | C14 | C9 | 175.7° | 180.0° |
| C12 | C13 | C14 | H15 | 4.3° | 0.1° |
| C11 | C13 | C14 | C9 | 2.5° | 0.1° |
| C11 | C13 | C14 | H15 | 177.5° | 180.0° |
| C11 | C13 | C12 | H14 | 179.8° | 180.0° |
| C13 | C11 | N4 | H | 179.8° | 180.0° |
| C13 | C14 | C9 | H15 | 180.0° | 179.9° |
| C14 | C13 | C12 | H14 | 1.5° | 0.1° |
| C14 | C9 | C10 | H13 | 179.3° | 179.9° |
| C14 | C9 | N2 | H12 | 39.3° | 154.3° |
| C7 | C15 | C3 | N | 176.8° | 179.9° |
| C15 | C7 | N1 | H11 | 13.4° | 25.1° |
| C15 | C7 | C6 | H10 | 179.3° | 180.0° |
| C15 | C3 | C4 | H8 | 179.6° | 179.5° |
| C15 | N | C1 | H4 | 116.5° | 68.9° |
| C15 | N | C1 | H5 | 124.2° | 170.3° |
| C15 | N | C | H1 | 39.9° | 61.7° |
| C15 | N | C | H2 | 159.9° | 58.3° |
| C15 | N | C | H3 | 80.1° | 178.3° |
| H8 | C4 | C5 | H9 | 1.0° | 0.0° |
| H9 | C5 | C6 | H10 | 0.8° | 0.2° |
| H6 | C2 | C1 | H4 | 43.5° | 63.1° |
| H6 | C2 | C1 | H5 | 75.8° | 57.3° |
| H7 | C2 | C1 | H4 | 162.8° | 176.2° |
| H7 | C2 | C1 | H5 | 43.5° | 63.4° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
