Y9A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | N2 | sing | 1.41Å | 1.37Å | Aromatic |
| N5 | N3 | doub | 1.29Å | 1.34Å | Aromatic |
| N2 | C16 | sing | 1.35Å | 1.35Å | Aromatic |
| N3 | N4 | sing | 1.28Å | 1.35Å | Aromatic |
| C16 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| C16 | N1 | sing | 1.38Å | 1.45Å | |
| C15 | N1 | sing | 1.46Å | 1.45Å | |
| C15 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O1 | sing | 1.36Å | 1.40Å | |
| C8 | O1 | sing | 1.43Å | 1.40Å | |
| C8 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N5 | N3 | 107.7° | 106.8° |
| N5 | N2 | C16 | 107.8° | 105.3° |
| N5 | N2 | H17 | 126.1° | 127.4° |
| N5 | N3 | N4 | 107.6° | 110.4° |
| N2 | C16 | N4 | 107.6° | 107.1° |
| N2 | C16 | N1 | 125.1° | 126.4° |
| C16 | N2 | H17 | 126.1° | 127.4° |
| N3 | N4 | C16 | 109.4° | 110.5° |
| N4 | C16 | N1 | 127.4° | 126.5° |
| C16 | N1 | C15 | 117.6° | 120.0° |
| C16 | N1 | H16 | 107.4° | 119.9° |
| N1 | C15 | C13 | 113.1° | 109.5° |
| N1 | C15 | H9 | 108.6° | 109.5° |
| N1 | C15 | H10 | 108.6° | 109.5° |
| C15 | N1 | H16 | 107.4° | 120.1° |
| C15 | C13 | C12 | 118.1° | 119.9° |
| C15 | C13 | C14 | 122.1° | 120.0° |
| C13 | C15 | H9 | 108.6° | 109.4° |
| C13 | C15 | H10 | 108.6° | 109.5° |
| C13 | C12 | C11 | 120.3° | 120.1° |
| C12 | C13 | C14 | 119.8° | 120.1° |
| C13 | C12 | H7 | 119.8° | 119.9° |
| C12 | C11 | C10 | 119.8° | 120.0° |
| C11 | C12 | H7 | 119.9° | 120.0° |
| C12 | C11 | H12 | 120.1° | 119.9° |
| C13 | C14 | C9 | 119.9° | 119.9° |
| C13 | C14 | H8 | 120.0° | 120.0° |
| C11 | C10 | C9 | 120.5° | 120.0° |
| C11 | C10 | H11 | 119.7° | 120.0° |
| C10 | C11 | H12 | 120.1° | 120.0° |
| C14 | C9 | C10 | 119.6° | 119.9° |
| C14 | C9 | O1 | 121.6° | 120.1° |
| C9 | C14 | H8 | 120.0° | 120.1° |
| C10 | C9 | O1 | 118.7° | 120.1° |
| C9 | C10 | H11 | 119.7° | 120.0° |
| C9 | O1 | C8 | 115.7° | 117.0° |
| O1 | C8 | C5 | 111.5° | 109.5° |
| O1 | C8 | H14 | 108.9° | 109.4° |
| O1 | C8 | H15 | 109.0° | 109.5° |
| C8 | C5 | C4 | 120.8° | 120.0° |
| C8 | C5 | C6 | 119.7° | 120.0° |
| C5 | C8 | H14 | 109.0° | 109.5° |
| C5 | C8 | H15 | 109.0° | 109.5° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C5 | C4 | C3 | 120.6° | 120.0° |
| C5 | C4 | H5 | 119.7° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.1° |
| C4 | C3 | C2 | 119.8° | 120.0° |
| C4 | C3 | H4 | 120.1° | 120.0° |
| C3 | C4 | H5 | 119.7° | 120.0° |
| C6 | C7 | C2 | 120.2° | 120.0° |
| C7 | C6 | H6 | 120.0° | 119.9° |
| C6 | C7 | H13 | 119.9° | 120.0° |
| C3 | C2 | C7 | 119.9° | 120.0° |
| C3 | C2 | C1 | 120.1° | 120.0° |
| C2 | C3 | H4 | 120.1° | 120.0° |
| C7 | C2 | C1 | 119.9° | 120.0° |
| C2 | C7 | H13 | 119.9° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.4° |
| H14 | C8 | H15 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | N2 | C16 | H17 | 180.0° | 179.9° |
| N2 | N5 | N3 | N4 | 0.3° | 0.4° |
| N5 | N2 | C16 | N4 | 0.3° | 0.0° |
| N5 | N2 | C16 | N1 | 179.0° | 179.7° |
| N3 | N5 | N2 | C16 | 0.0° | 0.2° |
| N5 | N3 | N4 | C16 | 0.5° | 0.4° |
| N3 | N5 | N2 | H17 | 180.0° | 179.7° |
| N2 | C16 | N4 | N3 | 0.5° | 0.3° |
| N2 | C16 | N4 | N1 | 178.6° | 179.7° |
| N2 | C16 | N1 | C15 | 19.3° | 0.4° |
| N2 | C16 | N1 | H16 | 140.5° | 179.7° |
| N3 | N4 | C16 | N1 | 179.1° | 179.9° |
| N4 | C16 | N1 | C15 | 159.1° | 180.0° |
| N4 | C16 | N1 | H16 | 37.9° | 0.1° |
| N4 | C16 | N2 | H17 | 179.7° | 180.0° |
| C16 | N1 | C15 | H16 | 121.2° | 180.0° |
| C16 | N1 | C15 | C13 | 122.7° | 180.0° |
| C16 | N1 | C15 | H9 | 116.7° | 60.0° |
| C16 | N1 | C15 | H10 | 2.2° | 60.0° |
| N1 | C16 | N2 | H17 | 1.0° | 0.4° |
| N1 | C15 | C13 | H9 | 120.5° | 120.0° |
| N1 | C15 | C13 | H10 | 120.5° | 120.0° |
| N1 | C15 | C13 | C12 | 157.4° | 90.0° |
| N1 | C15 | C13 | C14 | 22.8° | 90.0° |
| N1 | C15 | H9 | H10 | 118.4° | 120.0° |
| C15 | C13 | C12 | C14 | 179.8° | 179.9° |
| C15 | C13 | C12 | C11 | 180.0° | 180.0° |
| C15 | C13 | C14 | C9 | 179.7° | 180.0° |
| C15 | C13 | C12 | H7 | 0.0° | 0.2° |
| C15 | C13 | C14 | H8 | 0.3° | 0.1° |
| C13 | C15 | H9 | H10 | 118.4° | 120.0° |
| C13 | C15 | N1 | H16 | 1.6° | 0.0° |
| C13 | C12 | C11 | H7 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C13 | C14 | C9 | 0.1° | 0.0° |
| C12 | C13 | C14 | H8 | 179.9° | 180.0° |
| C12 | C13 | C15 | H9 | 36.8° | 150.0° |
| C12 | C13 | C15 | H10 | 82.1° | 30.0° |
| C13 | C12 | C11 | H12 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.0° |
| C12 | C11 | C10 | H11 | 179.8° | 180.0° |
| C13 | C14 | C9 | H8 | 180.0° | 180.0° |
| C13 | C14 | C9 | C10 | 0.4° | 0.0° |
| C13 | C14 | C9 | O1 | 179.6° | 179.9° |
| C14 | C13 | C12 | H7 | 179.8° | 179.7° |
| C14 | C13 | C15 | H9 | 143.4° | 30.1° |
| C14 | C13 | C15 | H10 | 97.7° | 150.0° |
| C11 | C10 | C9 | C14 | 0.5° | 0.1° |
| C11 | C10 | C9 | H11 | 180.0° | 179.9° |
| C11 | C10 | C9 | O1 | 179.7° | 180.0° |
| C10 | C11 | C12 | H7 | 179.9° | 179.8° |
| C14 | C9 | C10 | O1 | 179.2° | 179.9° |
| C14 | C9 | O1 | C8 | 63.0° | 180.0° |
| C14 | C9 | C10 | H11 | 179.5° | 180.0° |
| C10 | C9 | O1 | C8 | 117.7° | 0.1° |
| C10 | C9 | C14 | H8 | 179.6° | 179.9° |
| C9 | C10 | C11 | H12 | 179.8° | 180.0° |
| C9 | O1 | C8 | C5 | 97.2° | 180.0° |
| O1 | C9 | C14 | H8 | 0.4° | 0.0° |
| O1 | C9 | C10 | H11 | 0.3° | 0.1° |
| C9 | O1 | C8 | H14 | 23.1° | 60.0° |
| C9 | O1 | C8 | H15 | 142.4° | 59.9° |
| O1 | C8 | C5 | H14 | 120.3° | 120.0° |
| O1 | C8 | C5 | H15 | 120.3° | 120.0° |
| O1 | C8 | C5 | C4 | 21.2° | 90.0° |
| O1 | C8 | C5 | C6 | 159.2° | 90.0° |
| O1 | C8 | H14 | H15 | 119.0° | 119.9° |
| C8 | C5 | C4 | C6 | 179.6° | 180.0° |
| C8 | C5 | C4 | C3 | 179.8° | 180.0° |
| C8 | C5 | C6 | C7 | 179.7° | 179.7° |
| C8 | C5 | C4 | H5 | 0.2° | 0.0° |
| C8 | C5 | C6 | H6 | 0.3° | 0.0° |
| C5 | C8 | H14 | H15 | 119.1° | 120.1° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.3° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H4 | 179.8° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C4 | C5 | C8 | H14 | 99.1° | 150.0° |
| C4 | C5 | C8 | H15 | 141.5° | 30.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | C2 | 0.0° | 0.6° |
| C6 | C5 | C4 | H5 | 179.8° | 180.0° |
| C5 | C6 | C7 | H13 | 180.0° | 180.0° |
| C6 | C5 | C8 | H14 | 80.5° | 29.9° |
| C6 | C5 | C8 | H15 | 38.9° | 150.0° |
| C4 | C3 | C2 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 0.1° | 0.4° |
| C4 | C3 | C2 | C1 | 180.0° | 180.0° |
| C6 | C7 | C2 | C3 | 0.0° | 0.7° |
| C6 | C7 | C2 | H13 | 180.0° | 179.4° |
| C6 | C7 | C2 | C1 | 179.9° | 179.7° |
| C3 | C2 | C7 | C1 | 179.9° | 179.7° |
| C3 | C2 | C1 | H1 | 90.0° | 90.0° |
| C3 | C2 | C1 | H2 | 150.0° | 150.0° |
| C3 | C2 | C1 | H3 | 30.0° | 30.0° |
| C2 | C3 | C4 | H5 | 179.8° | 179.9° |
| C3 | C2 | C7 | H13 | 180.0° | 180.0° |
| C7 | C2 | C1 | H1 | 90.0° | 90.3° |
| C7 | C2 | C1 | H2 | 30.0° | 29.7° |
| C7 | C2 | C1 | H3 | 150.0° | 149.7° |
| C7 | C2 | C3 | H4 | 179.9° | 179.7° |
| C2 | C7 | C6 | H6 | 180.0° | 179.7° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.0° | 0.0° |
| C1 | C2 | C7 | H13 | 0.1° | 0.3° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C4 | H5 | 0.2° | 0.0° |
| H6 | C6 | C7 | H13 | 0.0° | 0.3° |
| H7 | C12 | C11 | H12 | 0.1° | 0.3° |
| H9 | C15 | N1 | H16 | 122.1° | 120.0° |
| H10 | C15 | N1 | H16 | 118.9° | 120.0° |
| H11 | C10 | C11 | H12 | 0.2° | 0.1° |
