A1A9S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C8 | C9 | sing | 1.53Å | 1.58Å | |
| C9 | C10 | sing | 1.53Å | 1.59Å | |
| C9 | N1 | sing | 1.47Å | 1.47Å | |
| C10 | O1 | sing | 1.43Å | 1.40Å | |
| N1 | C11 | sing | 1.38Å | 1.37Å | |
| C11 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.46Å | 1.44Å | Aromatic |
| C15 | C16 | doub | 1.34Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| N2 | C12 | doub | 1.32Å | 1.36Å | Aromatic |
| C16 | N4 | sing | 1.37Å | 1.42Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C13 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C12 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| 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) |
| C5 | C4 | C3 | 119.3° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C5 | C4 | H6 | 120.3° | 119.9° |
| C4 | C5 | H7 | 120.1° | 120.0° |
| C4 | C3 | C2 | 121.7° | 120.0° |
| C4 | C3 | H5 | 119.1° | 120.0° |
| C3 | C4 | H6 | 120.4° | 120.1° |
| C5 | C6 | C7 | 122.2° | 120.0° |
| C5 | C6 | H8 | 118.9° | 120.0° |
| C6 | C5 | H7 | 120.1° | 120.0° |
| C3 | C2 | C7 | 119.6° | 120.0° |
| C3 | C2 | C1 | 119.4° | 120.0° |
| C2 | C3 | H5 | 119.1° | 120.0° |
| C6 | C7 | C2 | 117.4° | 120.0° |
| C6 | C7 | C8 | 120.6° | 120.0° |
| C7 | C6 | H8 | 118.9° | 120.0° |
| C7 | C2 | C1 | 121.1° | 120.0° |
| C2 | C7 | C8 | 122.0° | 120.0° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C7 | C8 | C9 | 113.5° | 109.4° |
| C7 | C8 | H9 | 108.4° | 109.5° |
| C7 | C8 | H10 | 108.4° | 109.5° |
| C8 | C9 | C10 | 112.0° | 109.5° |
| C8 | C9 | N1 | 110.9° | 109.5° |
| C8 | C9 | H1 | 106.6° | 109.5° |
| C9 | C8 | H9 | 108.5° | 109.5° |
| C9 | C8 | H10 | 108.5° | 109.5° |
| C10 | C9 | N1 | 112.5° | 109.4° |
| C9 | C10 | O1 | 110.7° | 109.5° |
| C10 | C9 | H1 | 106.5° | 109.5° |
| C9 | C10 | H12 | 109.1° | 109.5° |
| C9 | C10 | H11 | 109.2° | 109.5° |
| C9 | N1 | C11 | 126.9° | 120.0° |
| N1 | C9 | H1 | 107.9° | 109.4° |
| C9 | N1 | H14 | 104.9° | 119.9° |
| O1 | C10 | H12 | 109.2° | 109.5° |
| O1 | C10 | H11 | 109.1° | 109.5° |
| C10 | O1 | H13 | 109.5° | 114.0° |
| N1 | C11 | C14 | 122.5° | 120.9° |
| N1 | C11 | N2 | 117.8° | 120.8° |
| C11 | N1 | H14 | 105.0° | 120.0° |
| C14 | C11 | N2 | 119.6° | 118.3° |
| C11 | C14 | C15 | 141.4° | 135.1° |
| C11 | C14 | C13 | 113.2° | 118.7° |
| C11 | N2 | C12 | 118.6° | 121.1° |
| C14 | C15 | C16 | 108.5° | 106.8° |
| C15 | C14 | C13 | 105.4° | 106.2° |
| C14 | C15 | H16 | 125.7° | 126.6° |
| C15 | C16 | N4 | 109.1° | 109.8° |
| C16 | C15 | H16 | 125.8° | 126.6° |
| C15 | C16 | H17 | 125.4° | 125.1° |
| C14 | C13 | N4 | 110.7° | 107.2° |
| C14 | C13 | N3 | 130.1° | 118.5° |
| N2 | C12 | N3 | 128.2° | 122.7° |
| N2 | C12 | H15 | 115.9° | 118.7° |
| C16 | N4 | C13 | 106.2° | 110.0° |
| N4 | C16 | H17 | 125.4° | 125.1° |
| C16 | N4 | H18 | 126.9° | 125.1° |
| N4 | C13 | N3 | 119.1° | 134.3° |
| C13 | N4 | H18 | 126.9° | 124.9° |
| C13 | N3 | C12 | 110.3° | 120.7° |
| N3 | C12 | H15 | 115.9° | 118.6° |
| H4 | C1 | H2 | 109.4° | 109.5° |
| H4 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H12 | C10 | H11 | 109.5° | 109.4° |
| H9 | C8 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C4 | C5 | C6 | C7 | 0.7° | 0.3° |
| C5 | C4 | C3 | H5 | 179.9° | 179.7° |
| C4 | C5 | C6 | H8 | 179.3° | 179.7° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | C3 | C2 | H5 | 180.0° | 179.8° |
| C4 | C3 | C2 | C7 | 0.0° | 0.2° |
| C4 | C3 | C2 | C1 | 179.8° | 179.8° |
| C3 | C4 | C5 | H7 | 179.8° | 180.0° |
| C5 | C6 | C7 | H8 | 180.0° | 179.4° |
| C5 | C6 | C7 | C2 | 0.8° | 0.6° |
| C5 | C6 | C7 | C8 | 179.7° | 180.0° |
| C6 | C5 | C4 | H6 | 179.9° | 180.0° |
| C3 | C2 | C7 | C6 | 0.5° | 0.5° |
| C3 | C2 | C7 | C1 | 179.8° | 180.0° |
| C3 | C2 | C7 | C8 | 179.9° | 180.0° |
| C3 | C2 | C1 | H4 | 90.1° | 90.0° |
| C3 | C2 | C1 | H2 | 149.9° | 150.0° |
| C3 | C2 | C1 | H3 | 29.9° | 30.0° |
| C2 | C3 | C4 | H6 | 179.8° | 180.0° |
| C6 | C7 | C2 | C8 | 179.5° | 179.5° |
| C6 | C7 | C2 | C1 | 179.8° | 179.4° |
| C6 | C7 | C8 | C9 | 101.7° | 95.0° |
| C7 | C6 | C5 | H7 | 179.3° | 179.7° |
| C6 | C7 | C8 | H9 | 18.9° | 145.0° |
| C6 | C7 | C8 | H10 | 137.7° | 24.9° |
| C2 | C7 | C8 | C9 | 77.8° | 84.5° |
| C7 | C2 | C3 | H5 | 180.0° | 180.0° |
| C2 | C7 | C6 | H8 | 179.2° | 180.0° |
| C7 | C2 | C1 | H4 | 90.1° | 90.0° |
| C7 | C2 | C1 | H2 | 29.9° | 30.0° |
| C7 | C2 | C1 | H3 | 149.9° | 150.0° |
| C2 | C7 | C8 | H9 | 161.6° | 35.5° |
| C2 | C7 | C8 | H10 | 42.9° | 155.6° |
| C1 | C2 | C7 | C8 | 0.3° | 0.0° |
| C1 | C2 | C3 | H5 | 0.2° | 0.0° |
| C2 | C1 | H4 | H2 | 120.0° | 120.0° |
| C2 | C1 | H4 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C7 | C8 | C9 | H9 | 120.6° | 120.0° |
| C7 | C8 | C9 | H10 | 120.6° | 120.0° |
| C7 | C8 | C9 | C10 | 172.8° | 175.0° |
| C7 | C8 | C9 | N1 | 46.1° | 65.0° |
| C8 | C7 | C6 | H8 | 0.3° | 0.6° |
| C7 | C8 | C9 | H1 | 71.1° | 55.0° |
| C7 | C8 | H9 | H10 | 118.1° | 120.1° |
| C8 | C9 | C10 | N1 | 125.7° | 120.0° |
| C8 | C9 | C10 | H1 | 116.2° | 120.0° |
| C8 | C9 | N1 | H1 | 116.5° | 120.0° |
| C8 | C9 | C10 | O1 | 81.9° | 55.0° |
| C8 | C9 | N1 | C11 | 161.6° | 155.0° |
| C8 | C9 | C10 | H12 | 38.3° | 65.0° |
| C8 | C9 | C10 | H11 | 157.9° | 175.0° |
| C9 | C8 | H9 | H10 | 118.2° | 120.0° |
| C8 | C9 | N1 | H14 | 39.3° | 25.0° |
| C10 | C9 | N1 | H1 | 117.2° | 120.0° |
| C9 | C10 | O1 | H12 | 120.2° | 120.0° |
| C9 | C10 | O1 | H11 | 120.2° | 120.0° |
| C10 | C9 | N1 | C11 | 72.1° | 85.0° |
| C9 | C10 | H12 | H11 | 119.5° | 120.0° |
| C10 | C9 | C8 | H9 | 52.2° | 55.0° |
| C10 | C9 | C8 | H10 | 66.7° | 65.0° |
| C10 | C9 | N1 | H14 | 165.6° | 95.0° |
| C9 | C10 | O1 | H13 | 180.0° | 179.9° |
| N1 | C9 | C10 | O1 | 43.8° | 65.0° |
| C9 | N1 | C11 | H14 | 122.3° | 180.0° |
| C9 | N1 | C11 | C14 | 176.1° | 180.0° |
| C9 | N1 | C11 | N2 | 3.6° | 0.0° |
| N1 | C9 | C10 | H12 | 164.0° | 175.0° |
| N1 | C9 | C10 | H11 | 76.3° | 55.0° |
| N1 | C9 | C8 | H9 | 74.4° | 175.0° |
| N1 | C9 | C8 | H10 | 166.7° | 55.0° |
| O1 | C10 | C9 | H1 | 161.9° | 175.0° |
| O1 | C10 | H12 | H11 | 119.4° | 120.0° |
| N1 | C11 | C14 | N2 | 179.8° | 180.0° |
| N1 | C11 | C14 | C15 | 0.9° | 0.1° |
| N1 | C11 | C14 | C13 | 179.3° | 180.0° |
| N1 | C11 | N2 | C12 | 179.2° | 180.0° |
| C11 | N1 | C9 | H1 | 45.1° | 35.0° |
| C11 | C14 | C15 | C13 | 178.5° | 179.9° |
| C11 | C14 | C15 | C16 | 179.8° | 180.0° |
| C14 | C11 | N2 | C12 | 1.0° | 0.1° |
| C11 | C14 | C13 | N4 | 179.7° | 180.0° |
| C11 | C14 | C13 | N3 | 0.4° | 0.0° |
| C11 | C14 | C15 | H16 | 0.2° | 0.1° |
| C14 | C11 | N1 | H14 | 53.8° | 0.0° |
| N2 | C11 | C14 | C15 | 179.3° | 180.0° |
| N2 | C11 | C14 | C13 | 0.9° | 0.0° |
| C11 | N2 | C12 | N3 | 0.5° | 0.0° |
| C11 | N2 | C12 | H15 | 179.5° | 180.0° |
| N2 | C11 | N1 | H14 | 125.9° | 180.0° |
| C14 | C15 | C16 | H16 | 180.0° | 179.9° |
| C14 | C15 | C16 | N4 | 1.5° | 0.0° |
| C15 | C14 | C13 | N4 | 0.7° | 0.0° |
| C15 | C14 | C13 | N3 | 179.4° | 179.9° |
| C14 | C15 | C16 | H17 | 178.5° | 180.0° |
| C16 | C15 | C14 | C13 | 1.3° | 0.0° |
| C15 | C16 | N4 | H17 | 180.0° | 180.0° |
| C15 | C16 | N4 | C13 | 1.1° | 0.0° |
| C15 | C16 | N4 | H18 | 178.9° | 179.9° |
| C14 | C13 | N4 | C16 | 0.2° | 0.0° |
| C14 | C13 | N4 | N3 | 179.9° | 180.0° |
| C14 | C13 | N3 | C12 | 0.0° | 0.0° |
| C13 | C14 | C15 | H16 | 178.6° | 180.0° |
| C14 | C13 | N4 | H18 | 179.8° | 180.0° |
| N2 | C12 | N3 | C13 | 0.0° | 0.0° |
| N2 | C12 | N3 | H15 | 180.0° | 180.0° |
| C16 | N4 | C13 | H18 | 180.0° | 179.9° |
| C16 | N4 | C13 | N3 | 179.7° | 179.9° |
| N4 | C16 | C15 | H16 | 178.5° | 180.0° |
| N4 | C13 | N3 | C12 | 179.9° | 180.0° |
| C13 | N4 | C16 | H17 | 178.9° | 180.0° |
| C13 | N3 | C12 | H15 | 180.0° | 180.0° |
| N3 | C13 | N4 | H18 | 0.3° | 0.0° |
| H5 | C3 | C4 | H6 | 0.2° | 0.2° |
| H8 | C6 | C5 | H7 | 0.7° | 0.3° |
| H1 | C9 | C10 | H12 | 78.0° | 55.0° |
| H1 | C9 | C10 | H11 | 41.7° | 64.9° |
| H1 | C9 | C8 | H9 | 168.3° | 65.0° |
| H1 | C9 | C8 | H10 | 49.5° | 175.0° |
| H1 | C9 | N1 | H14 | 77.2° | 145.0° |
| H4 | C1 | H2 | H3 | 119.9° | 120.0° |
| H12 | C10 | O1 | H13 | 59.8° | 59.9° |
| H11 | C10 | O1 | H13 | 59.8° | 60.0° |
| H16 | C15 | C16 | H17 | 1.5° | 0.0° |
| H17 | C16 | N4 | H18 | 1.1° | 0.1° |
| H6 | C4 | C5 | H7 | 0.1° | 0.1° |
