A1A9Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.56Å | |
| C5 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.57Å | |
| O1 | C8 | sing | 1.43Å | 1.39Å | |
| C8 | C7 | sing | 1.53Å | 1.58Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C9 | sing | 1.38Å | 1.39Å | |
| C9 | C12 | doub | 1.40Å | 1.44Å | Aromatic |
| C9 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.46Å | 1.43Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| N2 | C10 | doub | 1.32Å | 1.37Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.44Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.42Å | Aromatic |
| C11 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C10 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 121.6° | 120.0° |
| C3 | C4 | C5 | 122.2° | 120.0° |
| C4 | C3 | H5 | 119.2° | 120.0° |
| C3 | C4 | H6 | 118.9° | 119.9° |
| C3 | C2 | C1 | 121.7° | 120.0° |
| C3 | C2 | C16 | 116.8° | 120.0° |
| C2 | C3 | H5 | 119.2° | 120.0° |
| C1 | C2 | C16 | 121.5° | 119.9° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.6° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | C15 | 116.2° | 120.0° |
| C5 | C4 | H6 | 118.9° | 120.0° |
| C2 | C16 | C15 | 121.7° | 120.0° |
| C2 | C16 | H18 | 119.2° | 120.0° |
| C6 | C5 | C15 | 123.6° | 120.0° |
| C5 | C6 | C7 | 118.0° | 109.5° |
| C5 | C6 | H7 | 107.3° | 109.5° |
| C5 | C6 | H8 | 107.3° | 109.5° |
| C5 | C15 | C16 | 121.5° | 120.0° |
| C5 | C15 | H17 | 119.2° | 120.0° |
| C16 | C15 | H17 | 119.2° | 120.0° |
| C15 | C16 | H18 | 119.1° | 120.0° |
| C6 | C7 | C8 | 106.7° | 109.5° |
| C6 | C7 | N1 | 112.6° | 109.4° |
| C7 | C6 | H7 | 107.3° | 109.4° |
| C7 | C6 | H8 | 107.3° | 109.5° |
| C6 | C7 | H1 | 108.2° | 109.5° |
| O1 | C8 | C7 | 109.1° | 109.5° |
| O1 | C8 | H10 | 109.6° | 109.4° |
| O1 | C8 | H9 | 109.6° | 109.5° |
| C8 | O1 | H11 | 109.5° | 114.0° |
| C8 | C7 | N1 | 111.4° | 109.5° |
| C8 | C7 | H1 | 108.2° | 109.5° |
| C7 | C8 | H10 | 109.6° | 109.4° |
| C7 | C8 | H9 | 109.6° | 109.5° |
| C7 | N1 | C9 | 126.1° | 120.0° |
| N1 | C7 | H1 | 109.6° | 109.5° |
| C7 | N1 | H12 | 105.2° | 120.1° |
| N1 | C9 | C12 | 122.6° | 120.8° |
| N1 | C9 | N2 | 118.7° | 120.9° |
| C9 | N1 | H12 | 105.2° | 120.0° |
| C12 | C9 | N2 | 118.6° | 118.3° |
| C9 | C12 | C13 | 141.3° | 135.2° |
| C9 | C12 | C11 | 113.5° | 118.6° |
| C9 | N2 | C10 | 119.7° | 121.0° |
| C12 | C13 | C14 | 109.0° | 106.8° |
| C13 | C12 | C11 | 105.2° | 106.2° |
| C12 | C13 | H14 | 125.5° | 126.6° |
| C13 | C14 | N4 | 109.9° | 109.8° |
| C13 | C14 | H15 | 125.0° | 125.0° |
| C14 | C13 | H14 | 125.5° | 126.6° |
| C12 | C11 | N4 | 112.2° | 107.1° |
| C12 | C11 | N3 | 130.5° | 118.6° |
| N2 | C10 | N3 | 127.5° | 122.7° |
| N2 | C10 | H13 | 116.2° | 118.7° |
| C14 | N4 | C11 | 103.7° | 110.0° |
| N4 | C14 | H15 | 125.0° | 125.2° |
| C14 | N4 | H16 | 128.1° | 124.9° |
| N4 | C11 | N3 | 117.4° | 134.3° |
| C11 | N4 | H16 | 128.1° | 125.0° |
| C11 | N3 | C10 | 110.1° | 120.7° |
| N3 | C10 | H13 | 116.3° | 118.6° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H4 | C1 | H2 | 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) |
| C4 | C3 | C2 | H5 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 179.9° | 180.0° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C4 | C3 | C2 | C16 | 0.1° | 0.1° |
| C3 | C4 | C5 | C6 | 179.5° | 180.0° |
| C3 | C4 | C5 | C15 | 0.4° | 0.1° |
| C3 | C2 | C1 | C16 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C16 | C15 | 0.4° | 0.1° |
| C3 | C2 | C1 | H3 | 90.0° | 90.0° |
| C3 | C2 | C1 | H4 | 150.0° | 150.0° |
| C3 | C2 | C1 | H2 | 30.0° | 30.0° |
| C3 | C2 | C16 | H18 | 179.6° | 180.0° |
| C2 | C3 | C4 | H6 | 179.9° | 180.0° |
| C1 | C2 | C16 | C15 | 179.6° | 180.0° |
| C1 | C2 | C3 | H5 | 0.1° | 0.2° |
| C2 | C1 | H3 | H4 | 120.0° | 120.1° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H4 | H2 | 120.0° | 120.0° |
| C1 | C2 | C16 | H18 | 0.4° | 0.0° |
| C4 | C5 | C6 | C15 | 179.0° | 179.9° |
| C4 | C5 | C15 | C16 | 0.7° | 0.1° |
| C4 | C5 | C6 | C7 | 114.5° | 90.0° |
| C5 | C4 | C3 | H5 | 179.9° | 179.8° |
| C4 | C5 | C6 | H7 | 6.7° | 150.0° |
| C4 | C5 | C6 | H8 | 124.3° | 30.0° |
| C4 | C5 | C15 | H17 | 179.3° | 180.0° |
| C2 | C16 | C15 | C5 | 0.7° | 0.1° |
| C2 | C16 | C15 | H18 | 180.0° | 180.0° |
| C16 | C2 | C3 | H5 | 179.9° | 179.8° |
| C16 | C2 | C1 | H3 | 90.0° | 89.9° |
| C16 | C2 | C1 | H4 | 30.0° | 30.0° |
| C16 | C2 | C1 | H2 | 150.0° | 150.1° |
| C2 | C16 | C15 | H17 | 179.3° | 180.0° |
| C6 | C5 | C15 | C16 | 179.7° | 180.0° |
| C5 | C6 | C7 | H7 | 121.2° | 120.0° |
| C5 | C6 | C7 | H8 | 121.2° | 120.0° |
| C5 | C6 | C7 | C8 | 168.3° | 175.0° |
| C5 | C6 | C7 | N1 | 69.2° | 65.0° |
| C5 | C6 | H7 | H8 | 116.1° | 120.0° |
| C6 | C5 | C15 | H17 | 0.3° | 0.1° |
| C6 | C5 | C4 | H6 | 0.6° | 0.1° |
| C5 | C6 | C7 | H1 | 52.1° | 55.0° |
| C5 | C15 | C16 | H17 | 180.0° | 179.9° |
| C15 | C5 | C6 | C7 | 66.5° | 89.9° |
| C15 | C5 | C6 | H7 | 172.3° | 30.1° |
| C15 | C5 | C6 | H8 | 54.7° | 150.1° |
| C5 | C15 | C16 | H18 | 179.3° | 180.0° |
| C15 | C5 | C4 | H6 | 179.6° | 180.0° |
| C6 | C7 | C8 | O1 | 54.2° | 55.0° |
| C6 | C7 | C8 | N1 | 123.2° | 119.9° |
| C6 | C7 | C8 | H1 | 116.3° | 120.0° |
| C6 | C7 | N1 | H1 | 120.5° | 119.9° |
| C6 | C7 | N1 | C9 | 162.2° | 155.0° |
| C7 | C6 | H7 | H8 | 116.2° | 120.0° |
| C6 | C7 | C8 | H10 | 174.2° | 175.0° |
| C6 | C7 | C8 | H9 | 65.7° | 65.0° |
| C6 | C7 | N1 | H12 | 75.6° | 25.1° |
| O1 | C8 | C7 | H10 | 119.9° | 120.0° |
| O1 | C8 | C7 | H9 | 119.9° | 120.0° |
| O1 | C8 | C7 | N1 | 177.4° | 64.9° |
| O1 | C8 | C7 | H1 | 62.0° | 175.0° |
| O1 | C8 | H10 | H9 | 120.2° | 120.0° |
| C8 | C7 | N1 | H1 | 119.7° | 120.1° |
| C8 | C7 | N1 | C9 | 78.0° | 85.0° |
| C8 | C7 | C6 | H7 | 47.1° | 55.0° |
| C8 | C7 | C6 | H8 | 70.5° | 65.0° |
| C7 | C8 | H10 | H9 | 120.2° | 120.0° |
| C8 | C7 | N1 | H12 | 44.2° | 94.9° |
| C7 | C8 | O1 | H11 | 180.0° | 180.0° |
| C7 | N1 | C9 | H12 | 122.2° | 179.9° |
| C7 | N1 | C9 | C12 | 178.3° | 180.0° |
| C7 | N1 | C9 | N2 | 1.3° | 0.1° |
| N1 | C7 | C6 | H7 | 169.6° | 175.0° |
| N1 | C7 | C6 | H8 | 52.0° | 55.0° |
| N1 | C7 | C8 | H10 | 62.6° | 55.0° |
| N1 | C7 | C8 | H9 | 57.5° | 175.0° |
| N1 | C9 | C12 | N2 | 179.6° | 179.9° |
| N1 | C9 | C12 | C13 | 0.0° | 0.1° |
| N1 | C9 | C12 | C11 | 179.9° | 180.0° |
| N1 | C9 | N2 | C10 | 180.0° | 180.0° |
| C9 | N1 | C7 | H1 | 41.7° | 35.1° |
| C9 | C12 | C13 | C11 | 179.9° | 179.9° |
| C9 | C12 | C13 | C14 | 179.9° | 179.9° |
| C12 | C9 | N2 | C10 | 0.4° | 0.1° |
| C9 | C12 | C11 | N4 | 180.0° | 179.9° |
| C9 | C12 | C11 | N3 | 0.1° | 0.0° |
| C9 | C12 | C13 | H14 | 0.1° | 0.1° |
| C12 | C9 | N1 | H12 | 56.1° | 0.1° |
| N2 | C9 | C12 | C13 | 179.6° | 180.0° |
| N2 | C9 | C12 | C11 | 0.3° | 0.1° |
| C9 | N2 | C10 | N3 | 0.1° | 0.0° |
| C9 | N2 | C10 | H13 | 179.9° | 180.0° |
| N2 | C9 | N1 | H12 | 123.5° | 180.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C12 | C13 | C14 | N4 | 0.2° | 0.0° |
| C13 | C12 | C11 | N4 | 0.0° | 0.0° |
| C13 | C12 | C11 | N3 | 180.0° | 179.9° |
| C12 | C13 | C14 | H15 | 179.8° | 179.9° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C14 | N4 | H15 | 180.0° | 179.9° |
| C13 | C14 | N4 | C11 | 0.2° | 0.1° |
| C13 | C14 | N4 | H16 | 179.8° | 180.0° |
| C12 | C11 | N4 | C14 | 0.1° | 0.0° |
| C12 | C11 | N4 | N3 | 180.0° | 179.9° |
| C12 | C11 | N3 | C10 | 0.3° | 0.0° |
| C11 | C12 | C13 | H14 | 179.9° | 180.0° |
| C12 | C11 | N4 | H16 | 179.9° | 180.0° |
| N2 | C10 | N3 | C11 | 0.2° | 0.0° |
| N2 | C10 | N3 | H13 | 180.0° | 180.0° |
| C14 | N4 | C11 | H16 | 180.0° | 180.0° |
| C14 | N4 | C11 | N3 | 179.9° | 179.9° |
| N4 | C14 | C13 | H14 | 179.8° | 179.9° |
| N4 | C11 | N3 | C10 | 179.8° | 179.9° |
| C11 | N4 | C14 | H15 | 179.8° | 180.0° |
| C11 | N3 | C10 | H13 | 179.8° | 180.0° |
| N3 | C11 | N4 | H16 | 0.2° | 0.1° |
| H5 | C3 | C4 | H6 | 0.1° | 0.1° |
| H7 | C6 | C7 | H1 | 69.1° | 65.1° |
| H8 | C6 | C7 | H1 | 173.3° | 175.0° |
| H15 | C14 | C13 | H14 | 0.2° | 0.0° |
| H15 | C14 | N4 | H16 | 0.2° | 0.1° |
| H3 | C1 | H4 | H2 | 120.0° | 119.9° |
| H17 | C15 | C16 | H18 | 0.7° | 0.1° |
| H1 | C7 | C8 | H10 | 57.9° | 65.0° |
| H1 | C7 | C8 | H9 | 178.0° | 55.0° |
| H1 | C7 | N1 | H12 | 163.9° | 145.0° |
| H10 | C8 | O1 | H11 | 60.1° | 60.0° |
| H9 | C8 | O1 | H11 | 60.1° | 60.0° |
