E9Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C12 | sing | 1.43Å | 1.42Å | |
| O2 | C11 | sing | 1.36Å | 1.37Å | |
| C13 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C14 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| C16 | C17 | sing | 1.53Å | 1.49Å | |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N3 | sing | 1.40Å | 1.41Å | |
| N3 | C17 | sing | 1.47Å | 1.47Å | |
| N3 | C7 | sing | 1.38Å | 1.43Å | |
| C5 | N2 | doub | 1.30Å | 1.30Å | Aromatic |
| C5 | C4 | sing | 1.46Å | 1.43Å | Aromatic |
| N2 | O1 | sing | 1.21Å | 1.44Å | Aromatic |
| C4 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| O1 | C3 | sing | 1.34Å | 1.35Å | Aromatic |
| C3 | N1 | doub | 1.33Å | 1.30Å | Aromatic |
| N4 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O2 | C11 | 117.1° | 117.0° |
| O2 | C12 | H7 | 109.5° | 109.5° |
| O2 | C12 | H8 | 109.5° | 109.4° |
| O2 | C12 | H9 | 109.5° | 109.5° |
| O2 | C11 | C13 | 119.5° | 120.0° |
| O2 | C11 | C10 | 120.6° | 120.0° |
| C11 | C13 | C14 | 121.0° | 120.3° |
| C13 | C11 | C10 | 119.9° | 120.0° |
| C11 | C13 | H2 | 119.5° | 119.9° |
| C13 | C14 | C15 | 119.8° | 118.9° |
| C13 | C14 | C8 | 119.1° | 119.6° |
| C14 | C13 | H2 | 119.5° | 119.8° |
| C11 | C10 | C9 | 119.9° | 119.9° |
| C11 | C10 | H1 | 120.0° | 120.0° |
| C14 | C15 | C16 | 115.3° | 110.5° |
| C15 | C14 | C8 | 121.1° | 121.5° |
| C14 | C15 | H3 | 108.0° | 109.2° |
| C14 | C15 | H4 | 108.0° | 109.2° |
| C15 | C16 | C17 | 110.6° | 108.9° |
| C16 | C15 | H3 | 108.0° | 109.3° |
| C16 | C15 | H4 | 108.0° | 109.3° |
| C15 | C16 | H10 | 109.2° | 109.6° |
| C15 | C16 | H11 | 109.2° | 109.6° |
| C14 | C8 | C9 | 119.4° | 120.1° |
| C14 | C8 | N3 | 118.7° | 120.8° |
| C10 | C9 | C8 | 120.7° | 120.1° |
| C9 | C10 | H1 | 120.0° | 120.1° |
| C10 | C9 | H18 | 119.6° | 120.0° |
| C6 | C5 | N2 | 120.4° | 127.3° |
| C6 | C5 | C4 | 130.1° | 127.4° |
| C5 | C6 | H15 | 109.5° | 109.5° |
| C5 | C6 | H16 | 109.5° | 109.5° |
| C5 | C6 | H17 | 109.5° | 109.5° |
| C16 | C17 | N3 | 109.1° | 107.9° |
| C16 | C17 | H5 | 109.5° | 109.8° |
| C16 | C17 | H6 | 109.6° | 109.8° |
| C17 | C16 | H10 | 109.2° | 109.5° |
| C17 | C16 | H11 | 109.2° | 109.6° |
| C9 | C8 | N3 | 121.9° | 119.0° |
| C8 | C9 | H18 | 119.6° | 120.0° |
| C8 | N3 | C17 | 117.1° | 118.8° |
| C8 | N3 | C7 | 122.7° | 120.6° |
| C17 | N3 | C7 | 120.1° | 120.5° |
| N3 | C17 | H5 | 109.5° | 109.6° |
| N3 | C17 | H6 | 109.5° | 109.9° |
| N3 | C7 | C4 | 123.3° | 120.9° |
| N3 | C7 | N4 | 117.1° | 121.0° |
| N2 | C5 | C4 | 109.5° | 105.3° |
| C5 | N2 | O1 | 108.2° | 113.3° |
| C5 | C4 | C7 | 137.4° | 137.8° |
| C5 | C4 | C3 | 106.1° | 103.2° |
| N2 | O1 | C3 | 108.1° | 113.0° |
| C7 | C4 | C3 | 116.6° | 119.0° |
| C4 | C7 | N4 | 119.6° | 118.1° |
| C4 | C3 | O1 | 108.2° | 105.2° |
| C4 | C3 | N1 | 123.0° | 118.4° |
| C7 | N4 | C2 | 119.3° | 120.9° |
| O1 | C3 | N1 | 128.8° | 136.3° |
| C3 | N1 | C2 | 117.5° | 120.6° |
| N4 | C2 | N1 | 124.1° | 122.9° |
| N4 | C2 | C1 | 118.2° | 118.6° |
| N1 | C2 | C1 | 117.7° | 118.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.4° | 109.2° |
| H5 | C17 | H6 | 109.5° | 109.8° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H7 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.6° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.4° | 109.5° |
| H13 | C1 | H14 | 109.4° | 109.4° |
| H15 | C6 | H16 | 109.5° | 109.5° |
| H15 | C6 | H17 | 109.5° | 109.4° |
| H16 | C6 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | O2 | C11 | C13 | 172.9° | 179.9° |
| C12 | O2 | C11 | C10 | 6.0° | 0.1° |
| O2 | C12 | H7 | H8 | 120.0° | 120.0° |
| O2 | C12 | H7 | H9 | 120.0° | 120.0° |
| O2 | C12 | H8 | H9 | 120.0° | 120.0° |
| O2 | C11 | C13 | C10 | 178.8° | 180.0° |
| O2 | C11 | C13 | C14 | 179.6° | 179.9° |
| O2 | C11 | C10 | C9 | 179.0° | 179.9° |
| O2 | C11 | C10 | H1 | 1.0° | 0.1° |
| O2 | C11 | C13 | H2 | 0.4° | 0.1° |
| C11 | O2 | C12 | H7 | 180.0° | 59.9° |
| C11 | O2 | C12 | H8 | 60.0° | 60.0° |
| C11 | O2 | C12 | H9 | 60.0° | 180.0° |
| C11 | C13 | C14 | H2 | 180.0° | 180.0° |
| C11 | C13 | C14 | C15 | 179.5° | 179.8° |
| C11 | C13 | C14 | C8 | 0.5° | 0.2° |
| C13 | C11 | C10 | C9 | 0.2° | 0.1° |
| C13 | C11 | C10 | H1 | 179.8° | 179.9° |
| C14 | C13 | C11 | C10 | 0.8° | 0.1° |
| C13 | C14 | C15 | C8 | 178.9° | 179.6° |
| C13 | C14 | C15 | C16 | 174.5° | 159.4° |
| C13 | C14 | C8 | C9 | 0.3° | 0.3° |
| C13 | C14 | C8 | N3 | 178.9° | 179.6° |
| C13 | C14 | C15 | H3 | 53.6° | 80.3° |
| C13 | C14 | C15 | H4 | 64.6° | 39.1° |
| C11 | C10 | C9 | H1 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 0.7° | 0.2° |
| C10 | C11 | C13 | H2 | 179.2° | 179.9° |
| C11 | C10 | C9 | H18 | 179.3° | 179.7° |
| C14 | C15 | C16 | H3 | 120.9° | 120.2° |
| C14 | C15 | C16 | H4 | 120.9° | 120.3° |
| C14 | C15 | C16 | C17 | 36.1° | 51.5° |
| C15 | C14 | C8 | C9 | 178.6° | 179.9° |
| C15 | C14 | C8 | N3 | 0.0° | 0.8° |
| C15 | C14 | C13 | H2 | 0.5° | 0.2° |
| C14 | C15 | H3 | H4 | 117.3° | 119.4° |
| C14 | C15 | C16 | H10 | 84.1° | 171.3° |
| C14 | C15 | C16 | H11 | 156.2° | 68.4° |
| C16 | C15 | C14 | C8 | 6.6° | 21.0° |
| C15 | C16 | C17 | H10 | 120.2° | 119.8° |
| C15 | C16 | C17 | H11 | 120.2° | 119.9° |
| C15 | C16 | C17 | N3 | 58.4° | 63.1° |
| C16 | C15 | H3 | H4 | 117.4° | 119.5° |
| C15 | C16 | C17 | H5 | 178.4° | 56.3° |
| C15 | C16 | C17 | H6 | 61.5° | 177.1° |
| C15 | C16 | H10 | H11 | 119.5° | 120.3° |
| C14 | C8 | C9 | C10 | 0.9° | 0.3° |
| C14 | C8 | C9 | N3 | 178.6° | 179.3° |
| C14 | C8 | N3 | C17 | 24.7° | 13.6° |
| C14 | C8 | N3 | C7 | 158.3° | 166.4° |
| C8 | C14 | C13 | H2 | 179.5° | 179.8° |
| C8 | C14 | C15 | H3 | 127.4° | 99.3° |
| C8 | C14 | C15 | H4 | 114.3° | 141.3° |
| C14 | C8 | C9 | H18 | 179.1° | 179.6° |
| C10 | C9 | C8 | H18 | 180.0° | 179.9° |
| C10 | C9 | C8 | N3 | 179.5° | 179.6° |
| C6 | C5 | N2 | C4 | 178.6° | 179.5° |
| C6 | C5 | N2 | O1 | 178.6° | 180.0° |
| C6 | C5 | C4 | C7 | 0.8° | 0.6° |
| C6 | C5 | C4 | C3 | 178.2° | 179.7° |
| C5 | C6 | H15 | H16 | 120.0° | 120.0° |
| C5 | C6 | H15 | H17 | 120.0° | 120.0° |
| C5 | C6 | H16 | H17 | 120.0° | 120.0° |
| C16 | C17 | N3 | C8 | 54.6° | 44.5° |
| C16 | C17 | N3 | H5 | 119.9° | 119.5° |
| C16 | C17 | N3 | H6 | 119.9° | 119.7° |
| C16 | C17 | N3 | C7 | 128.3° | 135.5° |
| C17 | C16 | C15 | H3 | 156.9° | 68.8° |
| C17 | C16 | C15 | H4 | 84.8° | 171.7° |
| C16 | C17 | H5 | H6 | 120.2° | 120.8° |
| C17 | C16 | H10 | H11 | 119.5° | 120.3° |
| C9 | C8 | N3 | C17 | 153.9° | 167.1° |
| C9 | C8 | N3 | C7 | 23.2° | 12.9° |
| C8 | C9 | C10 | H1 | 179.3° | 180.0° |
| C8 | N3 | C17 | C7 | 177.1° | 180.0° |
| C8 | N3 | C7 | C4 | 40.9° | 91.2° |
| C8 | N3 | C7 | N4 | 137.0° | 89.0° |
| C8 | N3 | C17 | H5 | 174.5° | 75.0° |
| C8 | N3 | C17 | H6 | 65.3° | 164.2° |
| N3 | C8 | C9 | H18 | 0.5° | 0.4° |
| C17 | N3 | C7 | C4 | 142.1° | 88.8° |
| C17 | N3 | C7 | N4 | 40.0° | 91.0° |
| N3 | C17 | H5 | H6 | 120.1° | 120.8° |
| N3 | C17 | C16 | H10 | 61.7° | 177.1° |
| N3 | C17 | C16 | H11 | 178.6° | 56.8° |
| N3 | C7 | C4 | C5 | 2.7° | 0.3° |
| N3 | C7 | C4 | N4 | 177.9° | 179.8° |
| N3 | C7 | C4 | C3 | 178.3° | 180.0° |
| N3 | C7 | N4 | C2 | 178.6° | 179.8° |
| C7 | N3 | C17 | H5 | 8.3° | 105.0° |
| C7 | N3 | C17 | H6 | 111.8° | 15.8° |
| N2 | C5 | C4 | C7 | 179.2° | 180.0° |
| N2 | C5 | C4 | C3 | 0.2° | 0.2° |
| C5 | N2 | O1 | C3 | 0.2° | 0.6° |
| N2 | C5 | C6 | H15 | 0.0° | 85.5° |
| N2 | C5 | C6 | H16 | 120.0° | 154.5° |
| N2 | C5 | C6 | H17 | 120.0° | 34.5° |
| C4 | C5 | N2 | O1 | 0.0° | 0.5° |
| C5 | C4 | C7 | C3 | 179.0° | 179.7° |
| C5 | C4 | C7 | N4 | 179.4° | 180.0° |
| C5 | C4 | C3 | O1 | 0.3° | 0.0° |
| C5 | C4 | C3 | N1 | 179.7° | 179.9° |
| C4 | C5 | C6 | H15 | 178.3° | 95.2° |
| C4 | C5 | C6 | H16 | 61.8° | 24.8° |
| C4 | C5 | C6 | H17 | 58.2° | 144.8° |
| N2 | O1 | C3 | C4 | 0.3° | 0.4° |
| N2 | O1 | C3 | N1 | 179.7° | 179.6° |
| C7 | C4 | C3 | O1 | 179.5° | 179.7° |
| C7 | C4 | C3 | N1 | 0.5° | 0.3° |
| C4 | C7 | N4 | C2 | 0.6° | 0.0° |
| C3 | C4 | C7 | N4 | 0.4° | 0.3° |
| C4 | C3 | O1 | N1 | 180.0° | 180.0° |
| C4 | C3 | N1 | C2 | 0.6° | 0.0° |
| C7 | N4 | C2 | N1 | 0.8° | 0.3° |
| C7 | N4 | C2 | C1 | 179.8° | 180.0° |
| O1 | C3 | N1 | C2 | 179.4° | 180.0° |
| C3 | N1 | C2 | N4 | 0.8° | 0.3° |
| C3 | N1 | C2 | C1 | 179.8° | 180.0° |
| N4 | C2 | N1 | C1 | 179.4° | 179.7° |
| N4 | C2 | C1 | H12 | 0.0° | 90.2° |
| N4 | C2 | C1 | H13 | 120.0° | 29.7° |
| N4 | C2 | C1 | H14 | 120.0° | 149.7° |
| N1 | C2 | C1 | H12 | 179.5° | 90.0° |
| N1 | C2 | C1 | H13 | 59.4° | 150.0° |
| N1 | C2 | C1 | H14 | 60.6° | 30.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| H1 | C10 | C9 | H18 | 0.7° | 0.1° |
| H3 | C15 | C16 | H10 | 36.8° | 51.0° |
| H3 | C15 | C16 | H11 | 82.9° | 171.3° |
| H4 | C15 | C16 | H10 | 155.1° | 68.5° |
| H4 | C15 | C16 | H11 | 35.3° | 51.9° |
| H5 | C17 | C16 | H10 | 58.2° | 63.5° |
| H5 | C17 | C16 | H11 | 61.5° | 176.2° |
| H6 | C17 | C16 | H10 | 178.4° | 57.3° |
| H6 | C17 | C16 | H11 | 58.7° | 63.0° |
| H7 | C12 | H8 | H9 | 120.0° | 120.0° |
| H12 | C1 | H13 | H14 | 119.9° | 120.0° |
| H15 | C6 | H16 | H17 | 120.0° | 120.0° |
