A1A9O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | O1 | sing | 1.43Å | 1.41Å | |
| C10 | C9 | sing | 1.53Å | 1.57Å | |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.57Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C9 | C2 | sing | 1.53Å | 1.62Å | |
| C9 | N1 | sing | 1.46Å | 1.48Å | |
| N1 | C11 | sing | 1.38Å | 1.43Å | |
| C11 | C14 | doub | 1.40Å | 1.44Å | Aromatic |
| C11 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.46Å | 1.46Å | Aromatic |
| C15 | C16 | doub | 1.34Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.44Å | Aromatic |
| N2 | C12 | doub | 1.32Å | 1.39Å | Aromatic |
| C16 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C13 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C12 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 120.1° | 120.0° |
| C7 | C6 | C5 | 119.4° | 120.0° |
| C7 | C6 | H8 | 120.3° | 120.0° |
| C6 | C7 | H9 | 120.0° | 120.0° |
| C7 | C8 | C3 | 121.9° | 120.0° |
| C8 | C7 | H9 | 119.9° | 120.0° |
| C7 | C8 | H10 | 119.0° | 119.9° |
| C6 | C5 | C4 | 120.0° | 120.0° |
| C5 | C6 | H8 | 120.3° | 120.0° |
| C6 | C5 | H7 | 120.0° | 120.0° |
| C8 | C3 | C4 | 116.7° | 120.0° |
| C8 | C3 | C2 | 121.1° | 120.0° |
| C3 | C8 | H10 | 119.0° | 120.0° |
| O1 | C10 | C9 | 108.4° | 109.5° |
| O1 | C10 | H11 | 109.7° | 109.5° |
| O1 | C10 | H12 | 109.7° | 109.5° |
| C10 | O1 | H13 | 109.5° | 114.0° |
| C10 | C9 | C2 | 112.7° | 109.5° |
| C10 | C9 | N1 | 108.8° | 109.5° |
| C10 | C9 | H2 | 108.0° | 109.4° |
| C9 | C10 | H11 | 109.7° | 109.5° |
| C9 | C10 | H12 | 109.7° | 109.5° |
| C5 | C4 | C3 | 121.8° | 120.0° |
| C5 | C4 | H6 | 119.1° | 120.0° |
| C4 | C5 | H7 | 120.0° | 120.0° |
| C4 | C3 | C2 | 122.1° | 120.0° |
| C3 | C4 | H6 | 119.1° | 120.0° |
| C3 | C2 | C1 | 110.3° | 109.5° |
| C3 | C2 | C9 | 113.0° | 109.4° |
| C3 | C2 | H1 | 107.7° | 109.5° |
| C1 | C2 | C9 | 110.7° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H1 | 107.8° | 109.5° |
| C2 | C9 | N1 | 110.8° | 109.5° |
| C2 | C9 | H2 | 107.3° | 109.5° |
| C9 | C2 | H1 | 107.1° | 109.4° |
| C9 | N1 | C11 | 123.5° | 120.0° |
| N1 | C9 | H2 | 109.1° | 109.5° |
| C9 | N1 | H14 | 105.9° | 119.9° |
| N1 | C11 | C14 | 122.6° | 120.8° |
| N1 | C11 | N2 | 118.8° | 120.9° |
| C11 | N1 | H14 | 105.9° | 120.0° |
| C14 | C11 | N2 | 118.6° | 118.3° |
| C11 | C14 | C15 | 140.5° | 135.2° |
| C11 | C14 | C13 | 114.2° | 118.7° |
| C11 | N2 | C12 | 120.7° | 121.0° |
| C14 | C15 | C16 | 107.8° | 106.8° |
| C15 | C14 | C13 | 105.4° | 106.2° |
| C14 | C15 | H16 | 126.1° | 126.6° |
| C15 | C16 | N4 | 107.6° | 109.8° |
| C16 | C15 | H16 | 126.1° | 126.6° |
| C15 | C16 | H17 | 126.2° | 125.1° |
| C14 | C13 | N4 | 107.3° | 107.1° |
| C14 | C13 | N3 | 127.5° | 118.6° |
| N2 | C12 | N3 | 125.6° | 122.7° |
| N2 | C12 | H15 | 117.2° | 118.6° |
| C16 | N4 | C13 | 111.9° | 110.1° |
| N4 | C16 | H17 | 126.2° | 125.2° |
| C16 | N4 | H18 | 124.1° | 124.9° |
| N4 | C13 | N3 | 125.2° | 134.3° |
| C13 | N4 | H18 | 124.0° | 125.0° |
| C13 | N3 | C12 | 113.4° | 120.7° |
| N3 | C12 | H15 | 117.2° | 118.7° |
| H4 | C1 | H5 | 109.5° | 109.6° |
| H4 | C1 | H3 | 109.5° | 109.4° |
| H5 | C1 | H3 | 109.5° | 109.4° |
| H11 | C10 | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H9 | 180.0° | 179.1° |
| C7 | C6 | C5 | H8 | 180.0° | 179.4° |
| C6 | C7 | C8 | C3 | 0.2° | 0.6° |
| C7 | C6 | C5 | C4 | 0.3° | 0.6° |
| C7 | C6 | C5 | H7 | 179.7° | 179.4° |
| C6 | C7 | C8 | H10 | 179.8° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.9° |
| C7 | C8 | C3 | H10 | 180.0° | 179.4° |
| C7 | C8 | C3 | C4 | 0.4° | 0.1° |
| C7 | C8 | C3 | C2 | 180.0° | 179.7° |
| C8 | C7 | C6 | H8 | 179.8° | 179.7° |
| C6 | C5 | C4 | H7 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H6 | 179.9° | 179.9° |
| C5 | C6 | C7 | H9 | 179.8° | 180.0° |
| C8 | C3 | C4 | C5 | 0.2° | 0.2° |
| C8 | C3 | C4 | C2 | 179.7° | 179.8° |
| C8 | C3 | C2 | C1 | 24.8° | 60.2° |
| C8 | C3 | C2 | C9 | 99.6° | 59.8° |
| C8 | C3 | C2 | H1 | 142.3° | 179.7° |
| C8 | C3 | C4 | H6 | 179.7° | 179.7° |
| C3 | C8 | C7 | H9 | 179.9° | 179.7° |
| O1 | C10 | C9 | H11 | 119.8° | 120.0° |
| O1 | C10 | C9 | H12 | 119.9° | 120.0° |
| O1 | C10 | C9 | C2 | 178.9° | 55.0° |
| O1 | C10 | C9 | N1 | 57.8° | 65.0° |
| O1 | C10 | C9 | H2 | 60.6° | 175.0° |
| O1 | C10 | H11 | H12 | 120.5° | 120.0° |
| C10 | C9 | C2 | C3 | 53.7° | 60.0° |
| C10 | C9 | C2 | C1 | 70.5° | 180.0° |
| C10 | C9 | C2 | N1 | 122.2° | 120.0° |
| C10 | C9 | C2 | H2 | 118.7° | 120.0° |
| C10 | C9 | N1 | H2 | 117.6° | 120.0° |
| C10 | C9 | N1 | C11 | 158.4° | 85.0° |
| C9 | C10 | H11 | H12 | 120.5° | 120.0° |
| C10 | C9 | C2 | H1 | 172.2° | 60.0° |
| C10 | C9 | N1 | H14 | 36.5° | 95.0° |
| C9 | C10 | O1 | H13 | 180.0° | 180.0° |
| C5 | C4 | C3 | H6 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 179.9° | 180.0° |
| C4 | C5 | C6 | H8 | 179.7° | 180.0° |
| C4 | C3 | C2 | C1 | 155.5° | 120.0° |
| C4 | C3 | C2 | C9 | 80.1° | 120.0° |
| C4 | C3 | C2 | H1 | 38.1° | 0.1° |
| C3 | C4 | C5 | H7 | 179.9° | 180.0° |
| C4 | C3 | C8 | H10 | 179.6° | 179.4° |
| C3 | C2 | C1 | C9 | 125.8° | 120.0° |
| C3 | C2 | C1 | H1 | 117.4° | 120.1° |
| C3 | C2 | C9 | H1 | 118.5° | 120.0° |
| C3 | C2 | C9 | N1 | 68.5° | 180.0° |
| C3 | C2 | C9 | H2 | 172.5° | 60.0° |
| C3 | C2 | C1 | H4 | 180.0° | 60.1° |
| C3 | C2 | C1 | H5 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C2 | C3 | C4 | H6 | 0.1° | 0.1° |
| C2 | C3 | C8 | H10 | 0.0° | 0.4° |
| C1 | C2 | C9 | H1 | 117.3° | 120.0° |
| C1 | C2 | C9 | N1 | 167.3° | 60.0° |
| C1 | C2 | C9 | H2 | 48.2° | 60.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.1° |
| C2 | C1 | H4 | H3 | 120.0° | 120.0° |
| C2 | C1 | H5 | H3 | 120.0° | 120.0° |
| C2 | C9 | N1 | H2 | 118.0° | 120.0° |
| C2 | C9 | N1 | C11 | 77.1° | 155.0° |
| C9 | C2 | C1 | H4 | 54.2° | 179.9° |
| C9 | C2 | C1 | H5 | 174.2° | 60.0° |
| C9 | C2 | C1 | H3 | 65.8° | 60.0° |
| C2 | C9 | C10 | H11 | 61.2° | 175.0° |
| C2 | C9 | C10 | H12 | 59.1° | 65.0° |
| C2 | C9 | N1 | H14 | 160.9° | 25.1° |
| C9 | N1 | C11 | H14 | 121.9° | 180.0° |
| C9 | N1 | C11 | C14 | 179.7° | 179.9° |
| C9 | N1 | C11 | N2 | 0.3° | 0.0° |
| N1 | C9 | C10 | H11 | 62.1° | 55.0° |
| N1 | C9 | C10 | H12 | 177.6° | 174.9° |
| N1 | C9 | C2 | H1 | 50.0° | 60.0° |
| N1 | C11 | C14 | N2 | 179.4° | 179.9° |
| N1 | C11 | C14 | C15 | 0.1° | 0.1° |
| N1 | C11 | C14 | C13 | 179.6° | 180.0° |
| N1 | C11 | N2 | C12 | 179.7° | 180.0° |
| C11 | N1 | C9 | H2 | 40.8° | 35.0° |
| C11 | C14 | C15 | C13 | 179.6° | 179.9° |
| C11 | C14 | C15 | C16 | 179.9° | 179.9° |
| C14 | C11 | N2 | C12 | 0.2° | 0.1° |
| C11 | C14 | C13 | N4 | 179.8° | 179.9° |
| C11 | C14 | C13 | N3 | 0.3° | 0.0° |
| C11 | C14 | C15 | H16 | 0.1° | 0.1° |
| C14 | C11 | N1 | H14 | 57.8° | 0.0° |
| N2 | C11 | C14 | C15 | 179.5° | 180.0° |
| N2 | C11 | C14 | C13 | 0.1° | 0.1° |
| C11 | N2 | C12 | N3 | 0.2° | 0.0° |
| C11 | N2 | C12 | H15 | 179.8° | 180.0° |
| N2 | C11 | N1 | H14 | 121.6° | 179.9° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C14 | C15 | C16 | N4 | 0.7° | 0.0° |
| C15 | C14 | C13 | N4 | 0.1° | 0.0° |
| C15 | C14 | C13 | N3 | 179.9° | 180.0° |
| C14 | C15 | C16 | H17 | 179.3° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C15 | C16 | N4 | H17 | 180.0° | 179.9° |
| C15 | C16 | N4 | C13 | 0.6° | 0.1° |
| C15 | C16 | N4 | H18 | 179.4° | 180.0° |
| C14 | C13 | N4 | C16 | 0.3° | 0.0° |
| C14 | C13 | N4 | N3 | 179.8° | 180.0° |
| C14 | C13 | N3 | C12 | 0.7° | 0.0° |
| C13 | C14 | C15 | H16 | 179.5° | 180.0° |
| C14 | C13 | N4 | H18 | 179.7° | 180.0° |
| N2 | C12 | N3 | C13 | 0.6° | 0.1° |
| N2 | C12 | N3 | H15 | 180.0° | 179.9° |
| C16 | N4 | C13 | H18 | 180.0° | 179.9° |
| C16 | N4 | C13 | N3 | 179.5° | 179.9° |
| N4 | C16 | C15 | H16 | 179.3° | 180.0° |
| N4 | C13 | N3 | C12 | 179.5° | 180.0° |
| C13 | N4 | C16 | H17 | 179.3° | 180.0° |
| C13 | N3 | C12 | H15 | 179.4° | 180.0° |
| N3 | C13 | N4 | H18 | 0.5° | 0.0° |
| H8 | C6 | C5 | H7 | 0.4° | 0.0° |
| H8 | C6 | C7 | H9 | 0.2° | 0.6° |
| H2 | C9 | C10 | H11 | 179.6° | 65.0° |
| H2 | C9 | C10 | H12 | 59.3° | 55.0° |
| H2 | C9 | C2 | H1 | 69.1° | 180.0° |
| H2 | C9 | N1 | H14 | 81.1° | 145.1° |
| H4 | C1 | H5 | H3 | 120.0° | 120.0° |
| H4 | C1 | C2 | H1 | 62.6° | 60.0° |
| H5 | C1 | C2 | H1 | 57.4° | 179.9° |
| H3 | C1 | C2 | H1 | 177.4° | 60.0° |
| H11 | C10 | O1 | H13 | 60.1° | 60.0° |
| H12 | C10 | O1 | H13 | 60.2° | 60.0° |
| H16 | C15 | C16 | H17 | 0.7° | 0.0° |
| H17 | C16 | N4 | H18 | 0.6° | 0.1° |
| H6 | C4 | C5 | H7 | 0.1° | 0.1° |
| H9 | C7 | C8 | H10 | 0.1° | 0.9° |
