1DY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | O4 | sing | 1.43Å | 1.43Å | |
| C23 | C22 | doub | 1.38Å | 1.44Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.45Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.43Å | Aromatic |
| O4 | C24 | sing | 1.36Å | 1.40Å | |
| C24 | C19 | doub | 1.39Å | 1.43Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.46Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.44Å | Aromatic |
| C19 | N4 | sing | 1.40Å | 1.38Å | |
| N4 | C18 | sing | 1.35Å | 1.37Å | |
| C18 | O3 | doub | 1.22Å | 1.23Å | |
| C18 | C17 | sing | 1.48Å | 1.46Å | |
| C14 | C17 | doub | 1.40Å | 1.45Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.45Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.44Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| C12 | C15 | sing | 1.39Å | 1.45Å | Aromatic |
| C12 | N3 | sing | 1.39Å | 1.36Å | |
| N3 | C11 | sing | 1.35Å | 1.38Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C11 | O2 | doub | 1.21Å | 1.22Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | N1 | sing | 1.36Å | 1.32Å | |
| C8 | N2 | doub | 1.30Å | 1.31Å | |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| N2 | C7 | sing | 1.36Å | 1.33Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.47Å | 1.46Å | |
| C7 | C2 | doub | 1.41Å | 1.46Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.45Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | O4 | C24 | 120.3° | 117.0° |
| O4 | C25 | H20 | 109.5° | 109.5° |
| O4 | C25 | H21 | 109.5° | 109.5° |
| O4 | C25 | H22 | 109.4° | 109.5° |
| C22 | C23 | C24 | 117.8° | 120.0° |
| C23 | C22 | C21 | 121.8° | 120.2° |
| C23 | C22 | H18 | 119.1° | 119.9° |
| C22 | C23 | H19 | 121.1° | 120.1° |
| C23 | C24 | O4 | 127.9° | 120.1° |
| C23 | C24 | C19 | 121.6° | 119.8° |
| C24 | C23 | H19 | 121.1° | 119.9° |
| C22 | C21 | C20 | 119.4° | 120.2° |
| C22 | C21 | H17 | 120.3° | 120.0° |
| C21 | C22 | H18 | 119.1° | 119.9° |
| O4 | C24 | C19 | 110.5° | 120.1° |
| C24 | C19 | C20 | 119.7° | 119.9° |
| C24 | C19 | N4 | 116.9° | 120.0° |
| C21 | C20 | C19 | 119.7° | 119.9° |
| C21 | C20 | H16 | 120.2° | 120.0° |
| C20 | C21 | H17 | 120.3° | 119.9° |
| C20 | C19 | N4 | 123.4° | 120.1° |
| C19 | C20 | H16 | 120.1° | 120.1° |
| C19 | N4 | C18 | 128.8° | 120.0° |
| C19 | N4 | H15 | 115.6° | 120.0° |
| N4 | C18 | O3 | 121.9° | 120.0° |
| N4 | C18 | C17 | 116.1° | 120.0° |
| C18 | N4 | H15 | 115.6° | 119.9° |
| O3 | C18 | C17 | 121.9° | 120.0° |
| C18 | C17 | C14 | 120.8° | 120.1° |
| C18 | C17 | C16 | 115.6° | 120.1° |
| C17 | C14 | C13 | 118.2° | 119.9° |
| C14 | C17 | C16 | 123.6° | 119.9° |
| C17 | C14 | H12 | 120.9° | 120.0° |
| C14 | C13 | C12 | 118.1° | 120.1° |
| C14 | C13 | H11 | 121.0° | 120.0° |
| C13 | C14 | H12 | 120.9° | 120.1° |
| C17 | C16 | C15 | 117.8° | 119.9° |
| C17 | C16 | H14 | 121.1° | 120.1° |
| C13 | C12 | C15 | 123.2° | 120.1° |
| C13 | C12 | N3 | 114.0° | 119.9° |
| C12 | C13 | H11 | 120.9° | 119.9° |
| C16 | C15 | C12 | 119.1° | 120.1° |
| C16 | C15 | H13 | 120.5° | 120.0° |
| C15 | C16 | H14 | 121.1° | 120.0° |
| C15 | C12 | N3 | 122.8° | 119.9° |
| C12 | C15 | H13 | 120.4° | 119.9° |
| C12 | N3 | C11 | 130.7° | 120.0° |
| C12 | N3 | H10 | 114.7° | 120.0° |
| N3 | C11 | C10 | 117.7° | 120.0° |
| N3 | C11 | O2 | 122.5° | 119.9° |
| C11 | N3 | H10 | 114.6° | 120.0° |
| C10 | C11 | O2 | 119.8° | 120.0° |
| C11 | C10 | C9 | 111.7° | 109.5° |
| C11 | C10 | H8 | 108.9° | 109.5° |
| C11 | C10 | H9 | 108.9° | 109.4° |
| C10 | C9 | C8 | 110.5° | 109.4° |
| C10 | C9 | H6 | 109.2° | 109.5° |
| C10 | C9 | H7 | 109.2° | 109.4° |
| C9 | C10 | H8 | 108.9° | 109.5° |
| C9 | C10 | H9 | 108.9° | 109.4° |
| C9 | C8 | N1 | 119.4° | 118.3° |
| C9 | C8 | N2 | 121.4° | 118.4° |
| C8 | C9 | H6 | 109.2° | 109.5° |
| C8 | C9 | H7 | 109.2° | 109.5° |
| N1 | C8 | N2 | 119.2° | 123.4° |
| C8 | N1 | C1 | 127.3° | 120.6° |
| C8 | N1 | H1 | 116.3° | 119.7° |
| C8 | N2 | C7 | 122.4° | 121.7° |
| N1 | C1 | O1 | 118.8° | 121.3° |
| N1 | C1 | C2 | 114.7° | 117.4° |
| C1 | N1 | H1 | 116.3° | 119.7° |
| N2 | C7 | C2 | 119.9° | 119.0° |
| N2 | C7 | C6 | 117.3° | 121.7° |
| O1 | C1 | C2 | 126.4° | 121.3° |
| C1 | C2 | C7 | 116.4° | 118.0° |
| C1 | C2 | C3 | 121.6° | 121.9° |
| C2 | C7 | C6 | 122.8° | 119.3° |
| C7 | C2 | C3 | 121.8° | 120.1° |
| C7 | C6 | C5 | 114.7° | 119.7° |
| C7 | C6 | H5 | 122.6° | 120.2° |
| C2 | C3 | C4 | 115.3° | 119.5° |
| C2 | C3 | H2 | 122.3° | 120.3° |
| C6 | C5 | C4 | 123.3° | 120.9° |
| C6 | C5 | H4 | 118.3° | 119.6° |
| C5 | C6 | H5 | 122.7° | 120.1° |
| C3 | C4 | C5 | 122.0° | 120.6° |
| C4 | C3 | H2 | 122.3° | 120.3° |
| C3 | C4 | H3 | 119.0° | 119.7° |
| C5 | C4 | H3 | 119.0° | 119.8° |
| C4 | C5 | H4 | 118.4° | 119.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H20 | C25 | H21 | 109.4° | 109.4° |
| H20 | C25 | H22 | 109.5° | 109.5° |
| H21 | C25 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | O4 | C24 | C23 | 12.0° | 0.0° |
| C25 | O4 | C24 | C19 | 169.2° | 179.4° |
| O4 | C25 | H20 | H21 | 120.0° | 120.0° |
| O4 | C25 | H20 | H22 | 120.0° | 120.1° |
| O4 | C25 | H21 | H22 | 120.0° | 120.0° |
| C22 | C23 | C24 | H19 | 180.0° | 179.8° |
| C23 | C22 | C21 | H18 | 180.0° | 180.0° |
| C22 | C23 | C24 | O4 | 178.4° | 180.0° |
| C22 | C23 | C24 | C19 | 0.4° | 0.5° |
| C23 | C22 | C21 | C20 | 0.2° | 0.0° |
| C23 | C22 | C21 | H17 | 179.8° | 179.9° |
| C24 | C23 | C22 | C21 | 0.0° | 0.3° |
| C23 | C24 | O4 | C19 | 178.8° | 179.5° |
| C23 | C24 | C19 | C20 | 0.4° | 0.5° |
| C23 | C24 | C19 | N4 | 178.5° | 179.8° |
| C24 | C23 | C22 | H18 | 180.0° | 179.8° |
| C22 | C21 | C20 | H17 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.1° | 0.0° |
| C22 | C21 | C20 | H16 | 179.9° | 180.0° |
| C21 | C22 | C23 | H19 | 180.0° | 180.0° |
| O4 | C24 | C19 | C20 | 178.5° | 180.0° |
| O4 | C24 | C19 | N4 | 2.6° | 0.3° |
| O4 | C24 | C23 | H19 | 1.6° | 0.2° |
| C24 | O4 | C25 | H20 | 180.0° | 180.0° |
| C24 | O4 | C25 | H21 | 60.0° | 60.0° |
| C24 | O4 | C25 | H22 | 60.0° | 60.0° |
| C24 | C19 | C20 | C21 | 0.2° | 0.2° |
| C24 | C19 | C20 | N4 | 178.8° | 179.7° |
| C24 | C19 | N4 | C18 | 178.7° | 155.5° |
| C24 | C19 | N4 | H15 | 1.3° | 24.6° |
| C24 | C19 | C20 | H16 | 179.8° | 179.7° |
| C19 | C24 | C23 | H19 | 179.7° | 179.7° |
| C21 | C20 | C19 | H16 | 180.0° | 180.0° |
| C21 | C20 | C19 | N4 | 178.7° | 180.0° |
| C20 | C21 | C22 | H18 | 179.8° | 180.0° |
| C20 | C19 | N4 | C18 | 0.2° | 24.8° |
| C20 | C19 | N4 | H15 | 179.8° | 155.2° |
| C19 | C20 | C21 | H17 | 179.8° | 180.0° |
| C19 | N4 | C18 | H15 | 180.0° | 179.9° |
| C19 | N4 | C18 | O3 | 7.2° | 5.6° |
| C19 | N4 | C18 | C17 | 173.6° | 174.4° |
| N4 | C19 | C20 | H16 | 1.4° | 0.0° |
| N4 | C18 | O3 | C17 | 179.2° | 180.0° |
| N4 | C18 | C17 | C14 | 0.4° | 180.0° |
| N4 | C18 | C17 | C16 | 177.9° | 0.2° |
| O3 | C18 | C17 | C14 | 179.7° | 0.0° |
| O3 | C18 | C17 | C16 | 1.3° | 179.8° |
| O3 | C18 | N4 | H15 | 172.8° | 174.5° |
| C18 | C17 | C14 | C16 | 178.2° | 179.7° |
| C18 | C17 | C14 | C13 | 177.9° | 180.0° |
| C18 | C17 | C16 | C15 | 177.9° | 179.8° |
| C18 | C17 | C14 | H12 | 2.0° | 0.0° |
| C18 | C17 | C16 | H14 | 2.2° | 0.3° |
| C17 | C18 | N4 | H15 | 6.4° | 5.5° |
| C17 | C14 | C13 | H12 | 180.0° | 180.0° |
| C17 | C14 | C13 | C12 | 0.0° | 0.1° |
| C14 | C17 | C16 | C15 | 0.4° | 0.5° |
| C17 | C14 | C13 | H11 | 180.0° | 179.9° |
| C14 | C17 | C16 | H14 | 179.5° | 180.0° |
| C13 | C14 | C17 | C16 | 0.3° | 0.3° |
| C14 | C13 | C12 | H11 | 180.0° | 179.9° |
| C14 | C13 | C12 | C15 | 0.1° | 0.1° |
| C14 | C13 | C12 | N3 | 179.6° | 179.8° |
| C17 | C16 | C15 | H14 | 180.0° | 179.5° |
| C17 | C16 | C15 | C12 | 0.3° | 0.5° |
| C16 | C17 | C14 | H12 | 179.8° | 179.7° |
| C17 | C16 | C15 | H13 | 179.7° | 179.5° |
| C13 | C12 | C15 | C16 | 0.1° | 0.3° |
| C13 | C12 | C15 | N3 | 179.5° | 179.7° |
| C13 | C12 | N3 | C11 | 162.5° | 35.4° |
| C13 | C12 | N3 | H10 | 17.5° | 144.6° |
| C12 | C13 | C14 | H12 | 180.0° | 179.9° |
| C13 | C12 | C15 | H13 | 179.9° | 179.7° |
| C16 | C15 | C12 | H13 | 180.0° | 180.0° |
| C16 | C15 | C12 | N3 | 179.4° | 180.0° |
| C15 | C12 | N3 | C11 | 17.0° | 144.9° |
| C15 | C12 | N3 | H10 | 162.9° | 35.1° |
| C15 | C12 | C13 | H11 | 179.9° | 180.0° |
| C12 | C15 | C16 | H14 | 179.6° | 180.0° |
| C12 | N3 | C11 | H10 | 180.0° | 180.0° |
| C12 | N3 | C11 | C10 | 167.2° | 175.3° |
| C12 | N3 | C11 | O2 | 12.9° | 4.8° |
| N3 | C12 | C13 | H11 | 0.4° | 0.4° |
| N3 | C12 | C15 | H13 | 0.6° | 0.0° |
| N3 | C11 | C10 | O2 | 179.9° | 179.9° |
| N3 | C11 | C10 | C9 | 92.6° | 180.0° |
| N3 | C11 | C10 | H8 | 147.0° | 60.0° |
| N3 | C11 | C10 | H9 | 27.7° | 60.1° |
| C11 | C10 | C9 | H8 | 120.3° | 120.1° |
| C11 | C10 | C9 | H9 | 120.3° | 119.9° |
| C11 | C10 | C9 | C8 | 99.3° | 180.0° |
| C11 | C10 | C9 | H6 | 140.5° | 59.9° |
| C11 | C10 | C9 | H7 | 20.9° | 60.1° |
| C11 | C10 | H8 | H9 | 119.0° | 120.0° |
| C10 | C11 | N3 | H10 | 12.8° | 4.7° |
| O2 | C11 | C10 | C9 | 87.5° | 0.1° |
| O2 | C11 | C10 | H8 | 32.9° | 120.0° |
| O2 | C11 | C10 | H9 | 152.2° | 120.0° |
| O2 | C11 | N3 | H10 | 167.1° | 175.2° |
| C10 | C9 | C8 | H6 | 120.2° | 120.0° |
| C10 | C9 | C8 | H7 | 120.2° | 119.9° |
| C10 | C9 | C8 | N1 | 128.9° | 180.0° |
| C10 | C9 | C8 | N2 | 51.7° | 0.4° |
| C10 | C9 | H6 | H7 | 119.5° | 120.0° |
| C9 | C10 | H8 | H9 | 119.0° | 120.0° |
| C9 | C8 | N1 | N2 | 179.4° | 179.5° |
| C9 | C8 | N1 | C1 | 177.5° | 180.0° |
| C9 | C8 | N2 | C7 | 176.9° | 180.0° |
| C9 | C8 | N1 | H1 | 2.5° | 0.2° |
| C8 | C9 | H6 | H7 | 119.6° | 120.0° |
| C8 | C9 | C10 | H8 | 21.0° | 60.0° |
| C8 | C9 | C10 | H9 | 140.4° | 60.1° |
| C8 | N1 | C1 | H1 | 180.0° | 179.8° |
| N1 | C8 | N2 | C7 | 3.7° | 0.5° |
| C8 | N1 | C1 | O1 | 177.9° | 179.7° |
| C8 | N1 | C1 | C2 | 2.2° | 0.2° |
| N1 | C8 | C9 | H6 | 110.9° | 60.0° |
| N1 | C8 | C9 | H7 | 8.8° | 60.1° |
| N2 | C8 | N1 | C1 | 3.2° | 0.5° |
| C8 | N2 | C7 | C2 | 3.5° | 0.2° |
| C8 | N2 | C7 | C6 | 177.9° | 179.7° |
| N2 | C8 | N1 | H1 | 176.8° | 179.7° |
| N2 | C8 | C9 | H6 | 68.4° | 120.5° |
| N2 | C8 | C9 | H7 | 171.9° | 119.5° |
| N1 | C1 | O1 | C2 | 175.1° | 180.0° |
| N1 | C1 | C2 | C7 | 1.7° | 0.0° |
| N1 | C1 | C2 | C3 | 176.6° | 180.0° |
| N2 | C7 | C2 | C1 | 2.5° | 0.0° |
| N2 | C7 | C2 | C6 | 178.4° | 180.0° |
| N2 | C7 | C2 | C3 | 177.3° | 179.9° |
| N2 | C7 | C6 | C5 | 178.0° | 180.0° |
| N2 | C7 | C6 | H5 | 2.0° | 0.1° |
| O1 | C1 | C2 | C7 | 177.0° | 180.0° |
| O1 | C1 | C2 | C3 | 8.1° | 0.0° |
| O1 | C1 | N1 | H1 | 2.1° | 0.0° |
| C1 | C2 | C7 | C3 | 174.9° | 179.9° |
| C1 | C2 | C7 | C6 | 179.1° | 180.0° |
| C1 | C2 | C3 | C4 | 177.4° | 180.0° |
| C2 | C1 | N1 | H1 | 177.8° | 180.0° |
| C1 | C2 | C3 | H2 | 2.6° | 0.1° |
| C2 | C7 | C6 | C5 | 3.5° | 0.0° |
| C7 | C2 | C3 | C4 | 2.8° | 0.0° |
| C7 | C2 | C3 | H2 | 177.2° | 180.0° |
| C2 | C7 | C6 | H5 | 176.5° | 180.0° |
| C6 | C7 | C2 | C3 | 4.2° | 0.0° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 1.8° | 0.0° |
| C7 | C6 | C5 | H4 | 178.2° | 179.9° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C2 | C3 | C4 | H3 | 178.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | H3 | 179.3° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 179.4° | 180.0° |
| C5 | C4 | C3 | H2 | 178.9° | 180.0° |
| C4 | C5 | C6 | H5 | 178.2° | 180.0° |
| H2 | C3 | C4 | H3 | 1.1° | 0.1° |
| H3 | C4 | C5 | H4 | 0.6° | 0.0° |
| H4 | C5 | C6 | H5 | 1.8° | 0.0° |
| H6 | C9 | C10 | H8 | 99.1° | NaN° |
| H6 | C9 | C10 | H9 | 20.2° | 60.0° |
| H7 | C9 | C10 | H8 | 141.2° | 60.0° |
| H7 | C9 | C10 | H9 | 99.5° | NaN° |
| H11 | C13 | C14 | H12 | 0.0° | 0.1° |
| H13 | C15 | C16 | H14 | 0.4° | 0.0° |
| H16 | C20 | C21 | H17 | 0.1° | 0.1° |
| H17 | C21 | C22 | H18 | 0.2° | 0.0° |
| H18 | C22 | C23 | H19 | 0.0° | 0.0° |
| H20 | C25 | H21 | H22 | 120.0° | 120.0° |
