2EY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| O2 | C3 | doub | 1.22Å | 1.36Å | |
| C2 | C3 | sing | 1.40Å | 1.40Å | |
| C2 | C1 | doub | 1.37Å | 1.40Å | |
| C11 | O1 | sing | 1.43Å | 1.42Å | |
| C11 | C14 | sing | 1.51Å | 1.48Å | |
| C3 | N4 | sing | 1.34Å | 1.34Å | |
| O1 | C1 | sing | 1.35Å | 1.38Å | |
| C1 | C6 | sing | 1.47Å | 1.39Å | |
| N4 | C5 | sing | 1.38Å | 1.34Å | |
| C6 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | N1 | sing | 1.34Å | 1.35Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | N2 | doub | 1.29Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | N3 | sing | 1.36Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.39Å | Aromatic |
| N3 | C16 | sing | 1.40Å | 1.34Å | |
| C16 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | CL1 | sing | 1.74Å | 1.78Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | 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 | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | O1 | 108.7° | 109.5° |
| C12 | C11 | C14 | 113.5° | 109.5° |
| C12 | C11 | H6 | 108.0° | 109.5° |
| C11 | C12 | H7 | 109.5° | 109.5° |
| C11 | C12 | H8 | 109.5° | 109.5° |
| C11 | C12 | H9 | 109.5° | 109.5° |
| O2 | C3 | C2 | 121.4° | 119.1° |
| O2 | C3 | N4 | 117.6° | 119.1° |
| C3 | C2 | C1 | 118.0° | 120.2° |
| C2 | C3 | N4 | 121.1° | 121.8° |
| C3 | C2 | H15 | 121.0° | 119.9° |
| C2 | C1 | O1 | 122.9° | 120.8° |
| C2 | C1 | C6 | 119.5° | 118.4° |
| C1 | C2 | H15 | 121.0° | 119.9° |
| O1 | C11 | C14 | 108.6° | 109.5° |
| C11 | O1 | C1 | 123.9° | 117.0° |
| O1 | C11 | H6 | 109.4° | 109.4° |
| C11 | C14 | N1 | 128.6° | 126.7° |
| C11 | C14 | C15 | 118.5° | 126.7° |
| C14 | C11 | H6 | 108.6° | 109.5° |
| C3 | N4 | C5 | 121.7° | 121.1° |
| C3 | N4 | H14 | 119.2° | 119.4° |
| O1 | C1 | C6 | 117.6° | 120.9° |
| C1 | C6 | C5 | 119.9° | 118.9° |
| C1 | C6 | C7 | 120.0° | 121.2° |
| N4 | C5 | C6 | 120.0° | 119.6° |
| N4 | C5 | C10 | 119.9° | 121.0° |
| C5 | N4 | H14 | 119.2° | 119.4° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C6 | C5 | C10 | 120.2° | 119.4° |
| C6 | C7 | C8 | 119.7° | 119.7° |
| C6 | C7 | H10 | 120.2° | 120.1° |
| N1 | C14 | C15 | 112.9° | 106.6° |
| C14 | N1 | N2 | 106.8° | 109.1° |
| C14 | C15 | N3 | 101.6° | 106.0° |
| C14 | C15 | H5 | 129.2° | 127.0° |
| C5 | C10 | C9 | 120.1° | 119.7° |
| C5 | C10 | H13 | 119.9° | 120.2° |
| N1 | N2 | N3 | 104.0° | 110.2° |
| C7 | C8 | C9 | 119.7° | 120.5° |
| C8 | C7 | H10 | 120.2° | 120.2° |
| C7 | C8 | H11 | 120.1° | 119.7° |
| C10 | C9 | C8 | 120.2° | 120.7° |
| C10 | C9 | H12 | 119.9° | 119.7° |
| C9 | C10 | H13 | 120.0° | 120.1° |
| C15 | N3 | N2 | 114.7° | 108.1° |
| C15 | N3 | C16 | 128.4° | 126.0° |
| N3 | C15 | H5 | 129.2° | 127.0° |
| C9 | C8 | H11 | 120.1° | 119.8° |
| C8 | C9 | H12 | 119.9° | 119.6° |
| N2 | N3 | C16 | 116.9° | 126.0° |
| N3 | C16 | C21 | 127.7° | 120.1° |
| N3 | C16 | C17 | 116.6° | 120.0° |
| C21 | C16 | C17 | 115.7° | 119.9° |
| C16 | C21 | C20 | 122.2° | 120.0° |
| C16 | C21 | H3 | 118.9° | 120.0° |
| C16 | C17 | C18 | 123.8° | 119.9° |
| C16 | C17 | H2 | 118.1° | 120.1° |
| C21 | C20 | C19 | 119.1° | 120.1° |
| C20 | C21 | H3 | 118.9° | 120.0° |
| C21 | C20 | H4 | 120.4° | 120.0° |
| C17 | C18 | C19 | 118.9° | 120.1° |
| C17 | C18 | H1 | 120.5° | 119.9° |
| C18 | C17 | H2 | 118.1° | 120.0° |
| C20 | C19 | C18 | 120.3° | 120.1° |
| C20 | C19 | CL1 | 122.4° | 120.0° |
| C19 | C20 | H4 | 120.4° | 120.0° |
| C18 | C19 | CL1 | 117.3° | 120.0° |
| C19 | C18 | H1 | 120.6° | 120.0° |
| H7 | C12 | H8 | 109.5° | 109.4° |
| H7 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | O1 | C14 | 124.0° | 120.0° |
| C12 | C11 | O1 | H6 | 117.7° | 120.1° |
| C12 | C11 | C14 | H6 | 120.1° | 120.1° |
| C12 | C11 | O1 | C1 | 168.3° | 84.9° |
| C12 | C11 | C14 | N1 | 130.5° | 55.0° |
| C12 | C11 | C14 | C15 | 51.8° | 125.3° |
| C11 | C12 | H7 | H8 | 120.0° | 120.0° |
| C11 | C12 | H7 | H9 | 120.0° | 120.0° |
| C11 | C12 | H8 | H9 | 120.0° | 120.1° |
| O2 | C3 | C2 | N4 | 179.8° | 179.8° |
| O2 | C3 | C2 | C1 | 179.7° | 179.7° |
| O2 | C3 | N4 | C5 | 180.0° | 179.9° |
| O2 | C3 | N4 | H14 | 0.0° | 0.0° |
| O2 | C3 | C2 | H15 | 0.3° | 0.0° |
| C3 | C2 | C1 | H15 | 180.0° | 179.7° |
| C3 | C2 | C1 | O1 | 178.5° | 179.8° |
| C3 | C2 | C1 | C6 | 0.8° | 0.5° |
| C2 | C3 | N4 | C5 | 0.2° | 0.3° |
| C2 | C3 | N4 | H14 | 179.8° | 179.8° |
| C2 | C1 | O1 | C11 | 39.5° | 5.2° |
| C1 | C2 | C3 | N4 | 0.5° | 0.5° |
| C2 | C1 | O1 | C6 | 177.8° | 179.6° |
| C2 | C1 | C6 | C5 | 0.7° | 0.4° |
| C2 | C1 | C6 | C7 | 179.6° | 179.7° |
| O1 | C11 | C14 | H6 | 118.8° | 119.9° |
| C11 | O1 | C1 | C6 | 142.7° | 174.4° |
| O1 | C11 | C14 | N1 | 108.5° | 65.0° |
| O1 | C11 | C14 | C15 | 69.3° | 114.7° |
| O1 | C11 | C12 | H7 | 180.0° | 60.0° |
| O1 | C11 | C12 | H8 | 60.0° | 180.0° |
| O1 | C11 | C12 | H9 | 60.0° | 60.0° |
| C14 | C11 | O1 | C1 | 67.7° | 155.1° |
| C11 | C14 | N1 | C15 | 177.9° | 179.7° |
| C11 | C14 | N1 | N2 | 178.7° | 180.0° |
| C11 | C14 | C15 | N3 | 179.4° | 179.7° |
| C11 | C14 | C15 | H5 | 0.6° | 0.2° |
| C14 | C11 | C12 | H7 | 59.0° | 180.0° |
| C14 | C11 | C12 | H8 | 61.0° | 60.0° |
| C14 | C11 | C12 | H9 | 179.1° | 60.0° |
| C3 | N4 | C5 | H14 | 180.0° | 179.9° |
| C3 | N4 | C5 | C6 | 0.1° | 0.1° |
| C3 | N4 | C5 | C10 | 179.8° | 180.0° |
| N4 | C3 | C2 | H15 | 179.5° | 179.8° |
| O1 | C1 | C6 | C5 | 178.6° | 180.0° |
| O1 | C1 | C6 | C7 | 1.7° | 0.1° |
| C1 | O1 | C11 | H6 | 50.6° | 35.2° |
| O1 | C1 | C2 | H15 | 1.5° | 0.1° |
| C1 | C6 | C5 | N4 | 0.4° | 0.2° |
| C1 | C6 | C5 | C7 | 179.7° | 179.9° |
| C1 | C6 | C5 | C10 | 179.5° | 179.9° |
| C1 | C6 | C7 | C8 | 179.3° | 179.9° |
| C1 | C6 | C7 | H10 | 0.8° | 0.1° |
| C6 | C1 | C2 | H15 | 179.2° | 179.8° |
| N4 | C5 | C6 | C10 | 179.9° | 179.9° |
| N4 | C5 | C6 | C7 | 179.9° | 179.9° |
| N4 | C5 | C10 | C9 | 179.9° | 179.9° |
| N4 | C5 | C10 | H13 | 0.1° | 0.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | C10 | C9 | 0.0° | 0.0° |
| C5 | C6 | C7 | H10 | 179.6° | 179.9° |
| C6 | C5 | C10 | H13 | 180.0° | 179.9° |
| C6 | C5 | N4 | H14 | 179.8° | 180.0° |
| C7 | C6 | C5 | C10 | 0.2° | 0.0° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C6 | C7 | C8 | H11 | 179.6° | 180.0° |
| N1 | C14 | C15 | N3 | 1.3° | 0.0° |
| C14 | N1 | N2 | N3 | 0.0° | 0.4° |
| N1 | C14 | C15 | H5 | 178.7° | 180.0° |
| N1 | C14 | C11 | H6 | 10.4° | 175.1° |
| C15 | C14 | N1 | N2 | 0.9° | 0.2° |
| C14 | C15 | N3 | H5 | 180.0° | 180.0° |
| C14 | C15 | N3 | N2 | 1.3° | 0.2° |
| C14 | C15 | N3 | C16 | 180.0° | 180.0° |
| C15 | C14 | C11 | H6 | 171.9° | 5.3° |
| C5 | C10 | C9 | H13 | 180.0° | 179.9° |
| C5 | C10 | C9 | C8 | 0.0° | 0.1° |
| C5 | C10 | C9 | H12 | 179.9° | 180.0° |
| C10 | C5 | N4 | H14 | 0.3° | 0.1° |
| N1 | N2 | N3 | C15 | 0.8° | 0.4° |
| N1 | N2 | N3 | C16 | 179.7° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | H12 | 179.8° | 180.0° |
| C10 | C9 | C8 | H12 | 180.0° | 180.0° |
| C10 | C9 | C8 | H11 | 179.8° | 179.9° |
| C15 | N3 | N2 | C16 | 178.8° | 179.7° |
| C15 | N3 | C16 | C21 | 0.5° | 180.0° |
| C15 | N3 | C16 | C17 | 179.7° | 0.2° |
| C9 | C8 | C7 | H10 | 179.6° | 179.9° |
| C8 | C9 | C10 | H13 | 179.9° | 180.0° |
| N2 | N3 | C16 | C21 | 179.2° | 0.3° |
| N2 | N3 | C16 | C17 | 1.1° | 179.9° |
| N2 | N3 | C15 | H5 | 178.7° | 179.8° |
| N3 | C16 | C21 | C17 | 179.7° | 179.8° |
| N3 | C16 | C21 | C20 | 179.8° | 180.0° |
| N3 | C16 | C17 | C18 | 179.9° | 179.8° |
| N3 | C16 | C17 | H2 | 0.1° | 0.2° |
| N3 | C16 | C21 | H3 | 0.2° | 0.3° |
| C16 | N3 | C15 | H5 | 0.0° | 0.1° |
| C16 | C21 | C20 | H3 | 180.0° | 179.7° |
| C21 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C21 | C20 | C19 | 0.6° | 0.5° |
| C21 | C16 | C17 | H2 | 179.9° | 180.0° |
| C16 | C21 | C20 | H4 | 179.4° | 180.0° |
| C17 | C16 | C21 | C20 | 0.5° | 0.3° |
| C16 | C17 | C18 | H2 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H1 | 179.9° | 179.9° |
| C17 | C16 | C21 | H3 | 179.5° | 180.0° |
| C21 | C20 | C19 | H4 | 180.0° | 179.5° |
| C21 | C20 | C19 | C18 | 0.3° | 0.6° |
| C21 | C20 | C19 | CL1 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.0° | 0.3° |
| C17 | C18 | C19 | H1 | 180.0° | 179.9° |
| C17 | C18 | C19 | CL1 | 179.7° | 180.0° |
| C20 | C19 | C18 | CL1 | 179.7° | 179.8° |
| C20 | C19 | C18 | H1 | 180.0° | 179.8° |
| C19 | C20 | C21 | H3 | 179.4° | 179.8° |
| C19 | C18 | C17 | H2 | 179.9° | 180.0° |
| C18 | C19 | C20 | H4 | 179.6° | 180.0° |
| CL1 | C19 | C18 | H1 | 0.3° | 0.0° |
| CL1 | C19 | C20 | H4 | 0.0° | 0.2° |
| H1 | C18 | C17 | H2 | 0.1° | 0.0° |
| H3 | C21 | C20 | H4 | 0.6° | 0.3° |
| H6 | C11 | C12 | H7 | 61.4° | 60.0° |
| H6 | C11 | C12 | H8 | 178.6° | 60.0° |
| H6 | C11 | C12 | H9 | 58.6° | 180.0° |
| H7 | C12 | H8 | H9 | 119.9° | 120.0° |
| H10 | C7 | C8 | H11 | 0.4° | 0.1° |
| H11 | C8 | C9 | H12 | 0.1° | 0.0° |
| H12 | C9 | C10 | H13 | 0.1° | 0.0° |
