A1A9U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C8 | C9 | sing | 1.53Å | 1.58Å | |
| C8 | N1 | sing | 1.47Å | 1.46Å | |
| O1 | C9 | sing | 1.43Å | 1.40Å | |
| N1 | C10 | sing | 1.38Å | 1.36Å | |
| C10 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.46Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| N2 | C11 | doub | 1.32Å | 1.37Å | Aromatic |
| C15 | N4 | sing | 1.37Å | 1.41Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C12 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C11 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.3° | 120.0° |
| C1 | C2 | C16 | 120.8° | 120.0° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C3 | C4 | 119.0° | 120.0° |
| C3 | C2 | C16 | 117.9° | 120.0° |
| C2 | C3 | H5 | 120.5° | 120.0° |
| C3 | C4 | C5 | 121.9° | 120.0° |
| C4 | C3 | H5 | 120.5° | 120.0° |
| C3 | C4 | H6 | 119.1° | 120.0° |
| C2 | C16 | C6 | 123.6° | 120.0° |
| C2 | C16 | H18 | 118.2° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | H6 | 119.1° | 120.0° |
| C4 | C5 | H7 | 120.0° | 120.0° |
| C16 | C6 | C5 | 117.7° | 120.0° |
| C16 | C6 | C7 | 120.3° | 120.0° |
| C6 | C16 | H18 | 118.2° | 120.0° |
| C5 | C6 | C7 | 122.0° | 120.0° |
| C6 | C5 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | 112.8° | 109.5° |
| C6 | C7 | H9 | 108.6° | 109.5° |
| C6 | C7 | H8 | 108.6° | 109.5° |
| C7 | C8 | C9 | 112.9° | 109.5° |
| C7 | C8 | N1 | 109.4° | 109.5° |
| C8 | C7 | H9 | 108.6° | 109.4° |
| C8 | C7 | H8 | 108.6° | 109.5° |
| C7 | C8 | H1 | 107.1° | 109.5° |
| C9 | C8 | N1 | 112.3° | 109.5° |
| C8 | C9 | O1 | 110.9° | 109.5° |
| C8 | C9 | H10 | 109.1° | 109.5° |
| C8 | C9 | H11 | 109.1° | 109.5° |
| C9 | C8 | H1 | 106.8° | 109.4° |
| C8 | N1 | C10 | 127.7° | 120.0° |
| N1 | C8 | H1 | 108.1° | 109.5° |
| C8 | N1 | H13 | 104.8° | 120.0° |
| O1 | C9 | H10 | 109.1° | 109.5° |
| O1 | C9 | H11 | 109.1° | 109.5° |
| C9 | O1 | H12 | 109.5° | 114.0° |
| N1 | C10 | C13 | 123.1° | 120.8° |
| N1 | C10 | N2 | 116.1° | 120.9° |
| C10 | N1 | H13 | 104.7° | 120.1° |
| C13 | C10 | N2 | 120.9° | 118.3° |
| C10 | C13 | C14 | 140.8° | 135.2° |
| C10 | C13 | C12 | 114.6° | 118.6° |
| C10 | N2 | C11 | 117.1° | 121.1° |
| C13 | C14 | C15 | 108.9° | 106.9° |
| C14 | C13 | C12 | 104.6° | 106.2° |
| C13 | C14 | H15 | 125.6° | 126.6° |
| C14 | C15 | N4 | 109.6° | 109.8° |
| C15 | C14 | H15 | 125.5° | 126.6° |
| C14 | C15 | H16 | 125.2° | 125.1° |
| C13 | C12 | N4 | 111.6° | 107.1° |
| C13 | C12 | N3 | 127.1° | 118.6° |
| N2 | C11 | N3 | 128.3° | 122.7° |
| N2 | C11 | H14 | 115.9° | 118.7° |
| C15 | N4 | C12 | 105.3° | 110.0° |
| N4 | C15 | H16 | 125.2° | 125.1° |
| C15 | N4 | H17 | 127.3° | 125.0° |
| N4 | C12 | N3 | 121.4° | 134.3° |
| C12 | N4 | H17 | 127.4° | 124.9° |
| C12 | N3 | C11 | 112.1° | 120.7° |
| N3 | C11 | H14 | 115.9° | 118.6° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H3 | C1 | H4 | 109.4° | 109.5° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H9 | C7 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C16 | 178.9° | 180.0° |
| C1 | C2 | C3 | C4 | 178.9° | 179.9° |
| C1 | C2 | C16 | C6 | 179.1° | 180.0° |
| C1 | C2 | C3 | H5 | 1.1° | 0.3° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H2 | H4 | 120.0° | 120.0° |
| C1 | C2 | C16 | H18 | 0.9° | 0.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C3 | C2 | C16 | C6 | 0.2° | 0.0° |
| C3 | C2 | C1 | H3 | 90.5° | 90.0° |
| C3 | C2 | C1 | H2 | 149.4° | 150.0° |
| C3 | C2 | C1 | H4 | 29.4° | 30.0° |
| C3 | C2 | C16 | H18 | 179.8° | 179.9° |
| C2 | C3 | C4 | H6 | 179.3° | 180.0° |
| C4 | C3 | C2 | C16 | 0.0° | 0.1° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.3° | 0.1° |
| C3 | C4 | C5 | H7 | 178.7° | 180.0° |
| C2 | C16 | C6 | H18 | 180.0° | 180.0° |
| C2 | C16 | C6 | C5 | 0.4° | 0.0° |
| C2 | C16 | C6 | C7 | 179.6° | 180.0° |
| C16 | C2 | C3 | H5 | 180.0° | 179.7° |
| C16 | C2 | C1 | H3 | 90.6° | 90.0° |
| C16 | C2 | C1 | H2 | 29.4° | 30.0° |
| C16 | C2 | C1 | H4 | 149.5° | 150.0° |
| C4 | C5 | C6 | C16 | 1.1° | 0.1° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 179.6° | 180.0° |
| C5 | C4 | C3 | H5 | 179.3° | 179.7° |
| C16 | C6 | C5 | C7 | 179.2° | 179.9° |
| C16 | C6 | C7 | C8 | 78.6° | 90.0° |
| C16 | C6 | C5 | H7 | 178.9° | 179.9° |
| C16 | C6 | C7 | H9 | 160.9° | 150.0° |
| C16 | C6 | C7 | H8 | 41.9° | 30.1° |
| C5 | C6 | C7 | C8 | 100.6° | 89.9° |
| C5 | C6 | C16 | H18 | 179.6° | 179.9° |
| C6 | C5 | C4 | H6 | 178.7° | 180.0° |
| C5 | C6 | C7 | H9 | 19.9° | 30.1° |
| C5 | C6 | C7 | H8 | 138.9° | 150.0° |
| C6 | C7 | C8 | H9 | 120.5° | 120.0° |
| C6 | C7 | C8 | H8 | 120.5° | 120.0° |
| C6 | C7 | C8 | C9 | 179.1° | 175.0° |
| C6 | C7 | C8 | N1 | 55.1° | 65.0° |
| C7 | C6 | C16 | H18 | 0.4° | 0.0° |
| C7 | C6 | C5 | H7 | 0.3° | 0.2° |
| C6 | C7 | H9 | H8 | 118.5° | 120.0° |
| C6 | C7 | C8 | H1 | 61.8° | 55.0° |
| C7 | C8 | C9 | N1 | 124.2° | 120.0° |
| C7 | C8 | C9 | H1 | 117.4° | 120.0° |
| C7 | C8 | N1 | H1 | 116.3° | 120.0° |
| C7 | C8 | C9 | O1 | 67.1° | 55.1° |
| C7 | C8 | N1 | C10 | 167.5° | 155.0° |
| C7 | C8 | C9 | H10 | 53.1° | 65.0° |
| C7 | C8 | C9 | H11 | 172.7° | 175.0° |
| C8 | C7 | H9 | H8 | 118.5° | 120.0° |
| C7 | C8 | N1 | H13 | 45.1° | 25.0° |
| C9 | C8 | N1 | H1 | 117.6° | 120.0° |
| C8 | C9 | O1 | H10 | 120.2° | 120.0° |
| C8 | C9 | O1 | H11 | 120.2° | 120.0° |
| C9 | C8 | N1 | C10 | 66.4° | 85.0° |
| C8 | C9 | H10 | H11 | 119.4° | 120.0° |
| C9 | C8 | C7 | H9 | 60.4° | 65.0° |
| C9 | C8 | C7 | H8 | 58.5° | 55.0° |
| C9 | C8 | N1 | H13 | 171.2° | 95.0° |
| C8 | C9 | O1 | H12 | 180.0° | 180.0° |
| N1 | C8 | C9 | O1 | 57.2° | 65.0° |
| C8 | N1 | C10 | H13 | 122.4° | 180.0° |
| C8 | N1 | C10 | C13 | 178.9° | 180.0° |
| C8 | N1 | C10 | N2 | 1.5° | 0.0° |
| N1 | C8 | C9 | H10 | 177.4° | 175.0° |
| N1 | C8 | C9 | H11 | 63.0° | 55.0° |
| N1 | C8 | C7 | H9 | 65.4° | 55.0° |
| N1 | C8 | C7 | H8 | 175.6° | 175.0° |
| O1 | C9 | H10 | H11 | 119.3° | 120.0° |
| O1 | C9 | C8 | H1 | 175.5° | 175.0° |
| N1 | C10 | C13 | N2 | 179.6° | 180.0° |
| N1 | C10 | C13 | C14 | 0.3° | 0.0° |
| N1 | C10 | C13 | C12 | 179.0° | 180.0° |
| N1 | C10 | N2 | C11 | 179.0° | 180.0° |
| C10 | N1 | C8 | H1 | 51.2° | 34.9° |
| C10 | C13 | C14 | C12 | 178.8° | 179.9° |
| C10 | C13 | C14 | C15 | 179.9° | 180.0° |
| C13 | C10 | N2 | C11 | 0.6° | 0.0° |
| C10 | C13 | C12 | N4 | 179.7° | 180.0° |
| C10 | C13 | C12 | N3 | 0.3° | 0.0° |
| C10 | C13 | C14 | H15 | 0.1° | 0.0° |
| C13 | C10 | N1 | H13 | 56.5° | 0.0° |
| N2 | C10 | C13 | C14 | 179.3° | 179.9° |
| N2 | C10 | C13 | C12 | 0.5° | 0.0° |
| C10 | N2 | C11 | N3 | 0.2° | 0.0° |
| C10 | N2 | C11 | H14 | 179.8° | 180.0° |
| N2 | C10 | N1 | H13 | 123.9° | 180.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | N4 | 1.5° | 0.0° |
| C14 | C13 | C12 | N4 | 0.5° | 0.1° |
| C14 | C13 | C12 | N3 | 178.9° | 179.9° |
| C13 | C14 | C15 | H16 | 178.5° | 180.0° |
| C15 | C14 | C13 | C12 | 1.2° | 0.0° |
| C14 | C15 | N4 | H16 | 180.0° | 179.9° |
| C14 | C15 | N4 | C12 | 1.1° | 0.1° |
| C14 | C15 | N4 | H17 | 178.8° | 180.0° |
| C13 | C12 | N4 | C15 | 0.3° | 0.1° |
| C13 | C12 | N4 | N3 | 179.5° | 180.0° |
| C13 | C12 | N3 | C11 | 1.0° | 0.0° |
| C12 | C13 | C14 | H15 | 178.7° | 180.0° |
| C13 | C12 | N4 | H17 | 179.6° | 180.0° |
| N2 | C11 | N3 | C12 | 0.9° | 0.0° |
| N2 | C11 | N3 | H14 | 180.0° | 180.0° |
| C15 | N4 | C12 | H17 | 180.0° | 179.9° |
| C15 | N4 | C12 | N3 | 179.8° | 179.9° |
| N4 | C15 | C14 | H15 | 178.5° | 180.0° |
| N4 | C12 | N3 | C11 | 179.7° | 180.0° |
| C12 | N4 | C15 | H16 | 178.9° | 180.0° |
| C12 | N3 | C11 | H14 | 179.1° | 180.0° |
| N3 | C12 | N4 | H17 | 0.2° | 0.0° |
| H5 | C3 | C4 | H6 | 0.7° | 0.2° |
| H10 | C9 | C8 | H1 | 64.3° | 55.0° |
| H10 | C9 | O1 | H12 | 59.8° | 60.0° |
| H11 | C9 | C8 | H1 | 55.3° | 65.0° |
| H11 | C9 | O1 | H12 | 59.8° | 60.0° |
| H15 | C14 | C15 | H16 | 1.5° | 0.0° |
| H3 | C1 | H2 | H4 | 119.9° | 120.0° |
| H16 | C15 | N4 | H17 | 1.1° | 0.1° |
| H6 | C4 | C5 | H7 | 1.3° | 0.2° |
| H9 | C7 | C8 | H1 | 177.7° | 175.0° |
| H8 | C7 | C8 | H1 | 58.7° | 65.0° |
| H1 | C8 | N1 | H13 | 71.2° | 145.0° |
