A1A9Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| O1 | C8 | sing | 1.43Å | 1.39Å | |
| C6 | C7 | sing | 1.53Å | 1.57Å | |
| C7 | C8 | sing | 1.53Å | 1.57Å | |
| C7 | N1 | sing | 1.46Å | 1.50Å | |
| N1 | C9 | sing | 1.38Å | 1.40Å | |
| C9 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.46Å | 1.44Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.43Å | Aromatic |
| N2 | C10 | doub | 1.32Å | 1.39Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C10 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.8° | 120.0° |
| C1 | C2 | C16 | 121.7° | 120.0° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C3 | C2 | C16 | 117.4° | 120.0° |
| C2 | C3 | H5 | 119.3° | 120.0° |
| C3 | C4 | C5 | 122.4° | 120.0° |
| C4 | C3 | H5 | 119.3° | 120.0° |
| C3 | C4 | H6 | 118.8° | 120.0° |
| C2 | C16 | C15 | 121.1° | 120.0° |
| C2 | C16 | H18 | 119.5° | 120.0° |
| C4 | C5 | C15 | 115.9° | 120.0° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C5 | C4 | H6 | 118.8° | 120.0° |
| C16 | C15 | C5 | 121.9° | 120.0° |
| C16 | C15 | H17 | 119.1° | 120.0° |
| C15 | C16 | H18 | 119.4° | 120.1° |
| C15 | C5 | C6 | 123.9° | 120.0° |
| C5 | C15 | H17 | 119.0° | 120.0° |
| C5 | C6 | C7 | 118.7° | 109.5° |
| C5 | C6 | H8 | 107.1° | 109.4° |
| C5 | C6 | H7 | 107.1° | 109.5° |
| O1 | C8 | C7 | 107.3° | 109.5° |
| C8 | O1 | H11 | 109.5° | 114.0° |
| O1 | C8 | H10 | 110.0° | 109.5° |
| O1 | C8 | H9 | 110.0° | 109.5° |
| C6 | C7 | C8 | 109.6° | 109.4° |
| C6 | C7 | N1 | 113.6° | 109.5° |
| C7 | C6 | H8 | 107.1° | 109.5° |
| C7 | C6 | H7 | 107.1° | 109.5° |
| C6 | C7 | H1 | 106.9° | 109.5° |
| C8 | C7 | N1 | 111.8° | 109.5° |
| C8 | C7 | H1 | 106.9° | 109.5° |
| C7 | C8 | H10 | 110.0° | 109.4° |
| C7 | C8 | H9 | 110.0° | 109.5° |
| C7 | N1 | C9 | 129.3° | 119.9° |
| N1 | C7 | H1 | 107.7° | 109.5° |
| C7 | N1 | H12 | 104.3° | 120.0° |
| N1 | C9 | C12 | 121.6° | 120.8° |
| N1 | C9 | N2 | 119.7° | 120.8° |
| C9 | N1 | H12 | 104.3° | 120.0° |
| C12 | C9 | N2 | 118.7° | 118.3° |
| C9 | C12 | C13 | 137.7° | 135.1° |
| C9 | C12 | C11 | 117.3° | 118.7° |
| C9 | N2 | C10 | 118.3° | 121.0° |
| C12 | C13 | C14 | 109.0° | 106.8° |
| C13 | C12 | C11 | 105.0° | 106.2° |
| C12 | C13 | H14 | 125.5° | 126.6° |
| C13 | C14 | N4 | 108.1° | 109.8° |
| C14 | C13 | H14 | 125.5° | 126.6° |
| C13 | C14 | H15 | 126.0° | 125.1° |
| C12 | C11 | N4 | 109.2° | 107.2° |
| C12 | C11 | N3 | 125.2° | 118.5° |
| N2 | C10 | N3 | 127.9° | 122.8° |
| N2 | C10 | H13 | 116.0° | 118.6° |
| C14 | N4 | C11 | 108.7° | 110.0° |
| N4 | C14 | H15 | 125.9° | 125.1° |
| C14 | N4 | H16 | 125.7° | 124.9° |
| C10 | N3 | C11 | 112.6° | 120.7° |
| N3 | C10 | H13 | 116.1° | 118.6° |
| N4 | C11 | N3 | 125.6° | 134.3° |
| C11 | N4 | H16 | 125.6° | 125.0° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H4 | C1 | H3 | 109.5° | 109.4° |
| H8 | C6 | H7 | 109.5° | 109.5° |
| H10 | C8 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C16 | 179.9° | 179.8° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C1 | C2 | C16 | C15 | 179.9° | 179.7° |
| C2 | C1 | H2 | H4 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H4 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 0.0° | 0.0° |
| C1 | C2 | C16 | H18 | 0.1° | 0.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C3 | C2 | C16 | C15 | 0.0° | 0.5° |
| C3 | C2 | C1 | H2 | 90.0° | 89.8° |
| C3 | C2 | C1 | H4 | 149.9° | 30.2° |
| C3 | C2 | C1 | H3 | 29.9° | 150.2° |
| C2 | C3 | C4 | H6 | 179.8° | 180.0° |
| C3 | C2 | C16 | H18 | 180.0° | 179.8° |
| C4 | C3 | C2 | C16 | 0.1° | 0.2° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C3 | C4 | C5 | C15 | 0.2° | 0.1° |
| C3 | C4 | C5 | C6 | 179.8° | 180.0° |
| C2 | C16 | C15 | H18 | 180.0° | 179.7° |
| C2 | C16 | C15 | C5 | 0.0° | 0.5° |
| C16 | C2 | C1 | H2 | 90.0° | 90.0° |
| C16 | C2 | C1 | H4 | 30.0° | 150.0° |
| C16 | C2 | C1 | H3 | 150.0° | 30.0° |
| C16 | C2 | C3 | H5 | 179.9° | 179.7° |
| C2 | C16 | C15 | H17 | 180.0° | 179.7° |
| C4 | C5 | C15 | C16 | 0.1° | 0.2° |
| C4 | C5 | C15 | C6 | 179.6° | 180.0° |
| C4 | C5 | C6 | C7 | 132.9° | 90.0° |
| C5 | C4 | C3 | H5 | 179.8° | 180.0° |
| C4 | C5 | C6 | H8 | 105.7° | 150.0° |
| C4 | C5 | C6 | H7 | 11.7° | 30.0° |
| C4 | C5 | C15 | H17 | 179.9° | 180.0° |
| C16 | C15 | C5 | H17 | 180.0° | 179.7° |
| C16 | C15 | C5 | C6 | 179.7° | 179.7° |
| C15 | C5 | C6 | C7 | 47.5° | 89.9° |
| C15 | C5 | C4 | H6 | 179.8° | 179.9° |
| C15 | C5 | C6 | H8 | 73.8° | 30.0° |
| C15 | C5 | C6 | H7 | 168.8° | 150.0° |
| C5 | C15 | C16 | H18 | 180.0° | 179.8° |
| C5 | C6 | C7 | H8 | 121.3° | 119.9° |
| C5 | C6 | C7 | H7 | 121.3° | 120.0° |
| C5 | C6 | C7 | C8 | 169.5° | 175.0° |
| C5 | C6 | C7 | N1 | 64.6° | 65.0° |
| C6 | C5 | C4 | H6 | 0.2° | 0.1° |
| C5 | C6 | H8 | H7 | 115.8° | 120.0° |
| C5 | C6 | C7 | H1 | 54.1° | 55.1° |
| C6 | C5 | C15 | H17 | 0.3° | 0.0° |
| O1 | C8 | C7 | C6 | 45.5° | 55.1° |
| O1 | C8 | C7 | H10 | 119.6° | 120.0° |
| O1 | C8 | C7 | H9 | 119.7° | 120.1° |
| O1 | C8 | C7 | N1 | 172.4° | 64.9° |
| O1 | C8 | C7 | H1 | 70.0° | 175.0° |
| O1 | C8 | H10 | H9 | 121.0° | 120.1° |
| C6 | C7 | C8 | N1 | 126.9° | 120.0° |
| C6 | C7 | C8 | H1 | 115.5° | 119.9° |
| C6 | C7 | N1 | H1 | 118.1° | 120.0° |
| C6 | C7 | N1 | C9 | 79.5° | 155.0° |
| C7 | C6 | H8 | H7 | 115.8° | 120.1° |
| C6 | C7 | C8 | H10 | 74.2° | 175.0° |
| C6 | C7 | C8 | H9 | 165.1° | 65.0° |
| C6 | C7 | N1 | H12 | 157.9° | 25.0° |
| C8 | C7 | N1 | H1 | 117.1° | 120.1° |
| C8 | C7 | N1 | C9 | 45.3° | 85.1° |
| C7 | C8 | O1 | H11 | 180.0° | 180.0° |
| C8 | C7 | C6 | H8 | 69.2° | 65.1° |
| C8 | C7 | C6 | H7 | 48.2° | 55.0° |
| C7 | C8 | H10 | H9 | 121.0° | 119.9° |
| C8 | C7 | N1 | H12 | 77.3° | 95.0° |
| C7 | N1 | C9 | H12 | 122.6° | 180.0° |
| C7 | N1 | C9 | C12 | 170.7° | 180.0° |
| C7 | N1 | C9 | N2 | 9.6° | 0.8° |
| N1 | C7 | C6 | H8 | 56.7° | 54.9° |
| N1 | C7 | C6 | H7 | 174.1° | 175.0° |
| N1 | C7 | C8 | H10 | 52.7° | 55.1° |
| N1 | C7 | C8 | H9 | 68.0° | 175.0° |
| N1 | C9 | C12 | N2 | 179.8° | 179.2° |
| N1 | C9 | C12 | C13 | 0.3° | 0.7° |
| N1 | C9 | C12 | C11 | 179.9° | 180.0° |
| N1 | C9 | N2 | C10 | 180.0° | 179.8° |
| C9 | N1 | C7 | H1 | 162.4° | 35.0° |
| C9 | C12 | C13 | C11 | 179.8° | 179.4° |
| C9 | C12 | C13 | C14 | 179.8° | 179.4° |
| C12 | C9 | N2 | C10 | 0.2° | 0.5° |
| C9 | C12 | C11 | N4 | 179.9° | 179.5° |
| C9 | C12 | C11 | N3 | 0.0° | 0.5° |
| C9 | C12 | C13 | H14 | 0.1° | 0.7° |
| C12 | C9 | N1 | H12 | 48.1° | 0.0° |
| N2 | C9 | C12 | C13 | 179.9° | 180.0° |
| N2 | C9 | C12 | C11 | 0.2° | 0.7° |
| C9 | N2 | C10 | N3 | 0.1° | 0.0° |
| C9 | N2 | C10 | H13 | 179.9° | 179.7° |
| N2 | C9 | N1 | H12 | 132.2° | 179.2° |
| C12 | C13 | C14 | H14 | 180.0° | 179.8° |
| C12 | C13 | C14 | N4 | 0.0° | 0.0° |
| C13 | C12 | C11 | N4 | 0.0° | 0.0° |
| C13 | C12 | C11 | N3 | 179.8° | 180.0° |
| C12 | C13 | C14 | H15 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C14 | N4 | H15 | 180.0° | 180.0° |
| C13 | C14 | N4 | C11 | 0.0° | 0.0° |
| C13 | C14 | N4 | H16 | 180.0° | 179.9° |
| C12 | C11 | N4 | C14 | 0.0° | 0.0° |
| C12 | C11 | N3 | C10 | 0.1° | 0.0° |
| C12 | C11 | N4 | N3 | 179.9° | 180.0° |
| C11 | C12 | C13 | H14 | 179.9° | 179.9° |
| C12 | C11 | N4 | H16 | 180.0° | 179.9° |
| N2 | C10 | N3 | H13 | 180.0° | 179.7° |
| N2 | C10 | N3 | C11 | 0.1° | 0.2° |
| C14 | N4 | C11 | H16 | 180.0° | 179.9° |
| C14 | N4 | C11 | N3 | 179.9° | 180.0° |
| N4 | C14 | C13 | H14 | 179.9° | 179.9° |
| C10 | N3 | C11 | N4 | 180.0° | 180.0° |
| C11 | N4 | C14 | H15 | 180.0° | 180.0° |
| C11 | N3 | C10 | H13 | 179.9° | 180.0° |
| N3 | C11 | N4 | H16 | 0.2° | 0.1° |
| H11 | O1 | C8 | H10 | 60.4° | 60.1° |
| H11 | O1 | C8 | H9 | 60.4° | 60.0° |
| H2 | C1 | H4 | H3 | 120.0° | 119.9° |
| H5 | C3 | C4 | H6 | 0.2° | 0.1° |
| H8 | C6 | C7 | H1 | 175.3° | 175.0° |
| H7 | C6 | C7 | H1 | 67.2° | 64.9° |
| H1 | C7 | C8 | H10 | 170.4° | 65.0° |
| H1 | C7 | C8 | H9 | 49.6° | 54.9° |
| H1 | C7 | N1 | H12 | 39.8° | 145.0° |
| H14 | C13 | C14 | H15 | 0.1° | 0.1° |
| H15 | C14 | N4 | H16 | 0.0° | 0.1° |
| H17 | C15 | C16 | H18 | 0.0° | 0.0° |
