E3Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C12 | sing | 1.43Å | 1.42Å | |
| O1 | 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 | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C14 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.49Å | |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N3 | sing | 1.40Å | 1.41Å | |
| C5 | C4 | doub | 1.37Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C7 | sing | 1.38Å | 1.44Å | |
| C6 | C7 | doub | 1.42Å | 1.42Å | Aromatic |
| C6 | C2 | sing | 1.42Å | 1.42Å | Aromatic |
| C3 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C7 | N4 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | N1 | doub | 1.34Å | 1.36Å | Aromatic |
| N4 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | N1 | sing | 1.31Å | 1.32Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.73Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O1 | C11 | 117.3° | 117.0° |
| O1 | C12 | H9 | 109.5° | 109.5° |
| O1 | C12 | H10 | 109.5° | 109.5° |
| O1 | C12 | H11 | 109.4° | 109.5° |
| O1 | C11 | C13 | 119.4° | 120.0° |
| O1 | C11 | C10 | 120.7° | 120.0° |
| C11 | C13 | C14 | 120.9° | 120.3° |
| C13 | C11 | C10 | 119.9° | 120.1° |
| C11 | C13 | H3 | 119.5° | 119.9° |
| C13 | C14 | C15 | 119.8° | 118.9° |
| C13 | C14 | C8 | 119.1° | 119.6° |
| C14 | C13 | H3 | 119.6° | 119.9° |
| C11 | C10 | C9 | 120.2° | 119.9° |
| C11 | C10 | H8 | 119.9° | 120.1° |
| C14 | C15 | C16 | 115.4° | 110.5° |
| C15 | C14 | C8 | 121.1° | 121.5° |
| C14 | C15 | H12 | 108.0° | 109.3° |
| C14 | C15 | H13 | 108.0° | 109.3° |
| C15 | C16 | C17 | 110.6° | 108.9° |
| C15 | C16 | H4 | 109.2° | 109.5° |
| C15 | C16 | H5 | 109.2° | 109.7° |
| C16 | C15 | H12 | 108.0° | 109.3° |
| C16 | C15 | H13 | 107.9° | 109.2° |
| C14 | C8 | C9 | 119.5° | 120.1° |
| C14 | C8 | N3 | 118.4° | 120.8° |
| C10 | C9 | C8 | 120.4° | 120.1° |
| C10 | C9 | H2 | 119.8° | 120.0° |
| C9 | C10 | H8 | 119.9° | 120.1° |
| C16 | C17 | N3 | 108.3° | 107.8° |
| C17 | C16 | H4 | 109.2° | 109.6° |
| C17 | C16 | H5 | 109.2° | 109.5° |
| C16 | C17 | H6 | 109.7° | 109.8° |
| C16 | C17 | H7 | 109.8° | 109.7° |
| C9 | C8 | N3 | 122.1° | 119.1° |
| C8 | C9 | H2 | 119.8° | 119.9° |
| C8 | N3 | C17 | 115.5° | 118.9° |
| C8 | N3 | C7 | 124.8° | 120.5° |
| C4 | C5 | C6 | 119.9° | 118.0° |
| C5 | C4 | C3 | 118.2° | 119.8° |
| C5 | C4 | H14 | 120.9° | 120.1° |
| C4 | C5 | H15 | 120.1° | 121.0° |
| C5 | C6 | C7 | 125.5° | 122.2° |
| C5 | C6 | C2 | 117.3° | 119.3° |
| C6 | C5 | H15 | 120.0° | 121.0° |
| C4 | C3 | N2 | 124.7° | 121.8° |
| C4 | C3 | H1 | 117.6° | 119.1° |
| C3 | C4 | H14 | 120.9° | 120.1° |
| C17 | N3 | C7 | 119.6° | 120.6° |
| N3 | C17 | H6 | 109.7° | 109.9° |
| N3 | C17 | H7 | 109.7° | 109.8° |
| N3 | C7 | C6 | 122.6° | 120.9° |
| N3 | C7 | N4 | 117.6° | 120.9° |
| C7 | C6 | C2 | 117.1° | 118.4° |
| C6 | C7 | N4 | 119.8° | 118.2° |
| C6 | C2 | N2 | 122.3° | 119.8° |
| C6 | C2 | N1 | 120.4° | 118.4° |
| C3 | N2 | C2 | 117.4° | 121.2° |
| N2 | C3 | H1 | 117.7° | 119.1° |
| C7 | N4 | C1 | 119.5° | 121.3° |
| N2 | C2 | N1 | 117.3° | 121.8° |
| C2 | N1 | C1 | 117.6° | 120.6° |
| N4 | C1 | N1 | 125.6° | 123.0° |
| N4 | C1 | CL1 | 117.2° | 118.5° |
| N1 | C1 | CL1 | 117.2° | 118.5° |
| H4 | C16 | H5 | 109.5° | 109.6° |
| H6 | C17 | H7 | 109.5° | 109.9° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H11 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.4° |
| H12 | C15 | H13 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | O1 | C11 | C13 | 174.1° | 179.7° |
| C12 | O1 | C11 | C10 | 5.5° | 0.0° |
| O1 | C12 | H9 | H10 | 120.0° | 120.0° |
| O1 | C12 | H9 | H11 | 120.0° | 120.1° |
| O1 | C12 | H10 | H11 | 120.0° | 120.0° |
| O1 | C11 | C13 | C10 | 179.6° | 179.7° |
| O1 | C11 | C13 | C14 | 179.8° | 179.8° |
| O1 | C11 | C10 | C9 | 179.7° | 179.9° |
| O1 | C11 | C13 | H3 | 0.2° | 0.3° |
| O1 | C11 | C10 | H8 | 0.3° | 0.5° |
| C11 | O1 | C12 | H9 | 180.0° | 60.0° |
| C11 | O1 | C12 | H10 | 60.0° | 179.9° |
| C11 | O1 | C12 | H11 | 60.0° | 60.0° |
| C11 | C13 | C14 | H3 | 180.0° | 179.5° |
| C11 | C13 | C14 | C15 | 179.3° | 179.2° |
| C11 | C13 | C14 | C8 | 0.3° | 0.5° |
| C13 | C11 | C10 | C9 | 0.1° | 0.3° |
| C13 | C11 | C10 | H8 | 179.9° | 179.9° |
| C14 | C13 | C11 | C10 | 0.2° | 0.5° |
| C13 | C14 | C15 | C8 | 179.0° | 179.7° |
| C13 | C14 | C15 | C16 | 177.7° | 159.4° |
| C13 | C14 | C8 | C9 | 0.3° | 0.3° |
| C13 | C14 | C8 | N3 | 179.9° | 179.5° |
| C13 | C14 | C15 | H12 | 56.8° | 80.2° |
| C13 | C14 | C15 | H13 | 61.5° | 39.3° |
| C11 | C10 | C9 | H8 | 180.0° | 179.6° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C11 | C10 | C9 | H2 | 179.9° | 180.0° |
| C10 | C11 | C13 | H3 | 179.8° | 180.0° |
| C14 | C15 | C16 | H12 | 120.9° | 120.3° |
| C14 | C15 | C16 | H13 | 120.9° | 120.2° |
| C14 | C15 | C16 | C17 | 32.7° | 51.4° |
| C15 | C14 | C8 | C9 | 179.4° | 179.5° |
| C15 | C14 | C8 | N3 | 1.1° | 0.8° |
| C15 | C14 | C13 | H3 | 0.6° | 0.3° |
| C14 | C15 | C16 | H4 | 87.4° | 68.4° |
| C14 | C15 | C16 | H5 | 152.9° | 171.3° |
| C14 | C15 | H12 | H13 | 117.3° | 119.5° |
| C16 | C15 | C14 | C8 | 3.3° | 20.8° |
| C15 | C16 | C17 | H4 | 120.2° | 119.8° |
| C15 | C16 | C17 | H5 | 120.2° | 120.0° |
| C15 | C16 | C17 | N3 | 59.1° | 63.2° |
| C15 | C16 | H4 | H5 | 119.5° | 120.3° |
| C15 | C16 | C17 | H6 | 178.9° | 56.4° |
| C15 | C16 | C17 | H7 | 60.7° | 177.3° |
| C16 | C15 | H12 | H13 | 117.3° | 119.5° |
| C14 | C8 | C9 | C10 | 0.3° | 0.0° |
| C14 | C8 | C9 | N3 | 179.5° | 179.8° |
| C14 | C8 | N3 | C17 | 29.9° | 13.8° |
| C14 | C8 | N3 | C7 | 148.3° | 166.3° |
| C14 | C8 | C9 | H2 | 179.8° | 180.0° |
| C8 | C14 | C13 | H3 | 179.7° | 180.0° |
| C8 | C14 | C15 | H12 | 124.2° | 99.5° |
| C8 | C14 | C15 | H13 | 117.5° | 141.0° |
| C10 | C9 | C8 | H2 | 180.0° | 179.9° |
| C10 | C9 | C8 | N3 | 179.8° | 179.7° |
| C16 | C17 | N3 | C8 | 59.6° | 44.7° |
| C16 | C17 | N3 | H6 | 119.8° | 119.6° |
| C16 | C17 | N3 | H7 | 119.8° | 119.5° |
| C16 | C17 | N3 | C7 | 118.7° | 135.3° |
| C17 | C16 | H4 | H5 | 119.5° | 120.3° |
| C16 | C17 | H6 | H7 | 120.5° | 120.7° |
| C17 | C16 | C15 | H12 | 153.6° | 68.9° |
| C17 | C16 | C15 | H13 | 88.1° | 171.6° |
| C9 | C8 | N3 | C17 | 150.6° | 166.5° |
| C9 | C8 | N3 | C7 | 31.3° | 13.5° |
| C8 | C9 | C10 | H8 | 179.9° | 179.6° |
| C8 | N3 | C17 | C7 | 178.2° | 180.0° |
| C8 | N3 | C7 | C6 | 37.6° | 95.3° |
| C8 | N3 | C7 | N4 | 143.2° | 85.5° |
| N3 | C8 | C9 | H2 | 0.2° | 0.2° |
| C8 | N3 | C17 | H6 | 179.4° | 74.8° |
| C8 | N3 | C17 | H7 | 60.3° | 164.2° |
| C4 | C5 | C6 | H15 | 180.0° | 179.9° |
| C5 | C4 | C3 | H14 | 180.0° | 179.2° |
| C4 | C5 | C6 | C7 | 179.7° | 179.9° |
| C4 | C5 | C6 | C2 | 0.4° | 0.8° |
| C5 | C4 | C3 | N2 | 0.3° | 0.9° |
| C5 | C4 | C3 | H1 | 179.7° | 179.5° |
| C6 | C5 | C4 | C3 | 0.3° | 1.1° |
| C5 | C6 | C7 | N3 | 0.3° | 0.8° |
| C5 | C6 | C7 | C2 | 179.3° | 179.1° |
| C5 | C6 | C7 | N4 | 178.9° | 180.0° |
| C5 | C6 | C2 | N2 | 0.4° | 0.3° |
| C5 | C6 | C2 | N1 | 179.5° | 179.8° |
| C6 | C5 | C4 | H14 | 179.7° | 179.8° |
| C4 | C3 | N2 | H1 | 180.0° | 179.6° |
| C4 | C3 | N2 | C2 | 0.3° | 0.4° |
| C3 | C4 | C5 | H15 | 179.7° | 178.9° |
| C17 | N3 | C7 | C6 | 140.5° | 84.7° |
| C17 | N3 | C7 | N4 | 38.7° | 94.5° |
| N3 | C17 | C16 | H4 | 61.0° | 56.6° |
| N3 | C17 | C16 | H5 | 179.3° | 176.8° |
| N3 | C17 | H6 | H7 | 120.5° | 120.9° |
| N3 | C7 | C6 | N4 | 179.2° | 179.2° |
| N3 | C7 | C6 | C2 | 179.6° | 180.0° |
| N3 | C7 | N4 | C1 | 179.9° | 179.8° |
| C7 | N3 | C17 | H6 | 1.1° | 105.1° |
| C7 | N3 | C17 | H7 | 121.5° | 15.8° |
| C7 | C6 | C2 | N2 | 179.8° | 179.5° |
| C7 | C6 | C2 | N1 | 0.1° | 0.6° |
| C6 | C7 | N4 | C1 | 0.6° | 0.6° |
| C7 | C6 | C5 | H15 | 0.3° | 0.0° |
| C6 | C2 | N2 | C3 | 0.4° | 0.1° |
| C2 | C6 | C7 | N4 | 0.4° | 0.8° |
| C6 | C2 | N2 | N1 | 179.9° | 179.9° |
| C6 | C2 | N1 | C1 | 0.4° | 0.1° |
| C2 | C6 | C5 | H15 | 179.6° | 179.1° |
| C3 | N2 | C2 | N1 | 179.5° | 180.0° |
| N2 | C3 | C4 | H14 | 179.7° | 179.9° |
| C7 | N4 | C1 | N1 | 0.4° | 0.0° |
| C7 | N4 | C1 | CL1 | 179.7° | 179.7° |
| N2 | C2 | N1 | C1 | 179.5° | 180.0° |
| C2 | N2 | C3 | H1 | 179.7° | 180.0° |
| C2 | N1 | C1 | N4 | 0.2° | 0.2° |
| C2 | N1 | C1 | CL1 | 179.7° | 180.0° |
| N4 | C1 | N1 | CL1 | 179.9° | 179.8° |
| H1 | C3 | C4 | H14 | 0.3° | 0.3° |
| H2 | C9 | C10 | H8 | 0.1° | 0.4° |
| H4 | C16 | C17 | H6 | 58.8° | 176.2° |
| H4 | C16 | C17 | H7 | 179.1° | 63.0° |
| H4 | C16 | C15 | H12 | 33.4° | 171.3° |
| H4 | C16 | C15 | H13 | 151.7° | 51.8° |
| H5 | C16 | C17 | H6 | 60.9° | 63.5° |
| H5 | C16 | C17 | H7 | 59.5° | 57.3° |
| H5 | C16 | C15 | H12 | 86.2° | 51.0° |
| H5 | C16 | C15 | H13 | 32.1° | 68.5° |
| H9 | C12 | H10 | H11 | 120.0° | 120.0° |
| H14 | C4 | C5 | H15 | 0.3° | 0.3° |
