A1IUV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C18 | doub | 1.21Å | 1.19Å | |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| N02 | C03 | sing | 1.47Å | 1.46Å | |
| N02 | C01 | sing | 1.47Å | 1.47Å | |
| N02 | C04 | sing | 1.47Å | 1.47Å | |
| C18 | C20 | sing | 1.48Å | 1.47Å | |
| C18 | C17 | sing | 1.48Å | 1.47Å | |
| C20 | C25 | doub | 1.40Å | 1.42Å | Aromatic |
| N06 | C05 | sing | 1.47Å | 1.46Å | |
| N06 | C07 | sing | 1.38Å | 1.46Å | |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| C17 | C07 | doub | 1.41Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.43Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | N08 | sing | 1.32Å | 1.34Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C25 | C16 | sing | 1.48Å | 1.52Å | |
| C16 | C10 | doub | 1.41Å | 1.45Å | Aromatic |
| N08 | C09 | doub | 1.34Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.47Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.43Å | Aromatic |
| C09 | C14 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | O15 | sing | 1.36Å | 1.40Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| N06 | H12 | sing | 0.97Å | 1.00Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| O15 | H16 | sing | 0.97Å | 0.95Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C18 | C20 | 125.7° | 126.4° |
| O19 | C18 | C17 | 126.1° | 126.4° |
| C22 | C21 | C20 | 120.4° | 119.9° |
| C21 | C22 | C23 | 119.3° | 120.2° |
| C22 | C21 | H17 | 119.8° | 120.1° |
| C21 | C22 | H18 | 120.3° | 119.9° |
| C21 | C20 | C18 | 130.9° | 132.4° |
| C21 | C20 | C25 | 120.9° | 119.9° |
| C20 | C21 | H17 | 119.8° | 120.0° |
| C22 | C23 | C24 | 120.3° | 120.4° |
| C23 | C22 | H18 | 120.3° | 119.9° |
| C22 | C23 | H19 | 119.8° | 119.8° |
| C03 | N02 | C01 | 112.7° | 111.0° |
| C03 | N02 | C04 | 113.0° | 111.0° |
| N02 | C03 | H5 | 109.5° | 109.5° |
| N02 | C03 | H6 | 109.4° | 109.5° |
| N02 | C03 | H7 | 109.5° | 109.4° |
| C01 | N02 | C04 | 110.3° | 111.0° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| N02 | C04 | C05 | 114.6° | 109.5° |
| N02 | C04 | H8 | 108.2° | 109.4° |
| N02 | C04 | H9 | 108.2° | 109.5° |
| C20 | C18 | C17 | 108.3° | 107.1° |
| C18 | C20 | C25 | 108.2° | 107.6° |
| C18 | C17 | C07 | 132.1° | 132.4° |
| C18 | C17 | C16 | 108.0° | 107.7° |
| C20 | C25 | C24 | 118.3° | 119.5° |
| C20 | C25 | C16 | 107.8° | 108.5° |
| C05 | N06 | C07 | 123.9° | 120.0° |
| N06 | C05 | C04 | 109.7° | 109.5° |
| N06 | C05 | H10 | 109.4° | 109.4° |
| N06 | C05 | H11 | 109.4° | 109.5° |
| C05 | N06 | H12 | 105.8° | 120.0° |
| N06 | C07 | C17 | 117.1° | 119.0° |
| N06 | C07 | N08 | 121.9° | 119.0° |
| C07 | N06 | H12 | 105.7° | 120.0° |
| C05 | C04 | H8 | 108.2° | 109.5° |
| C05 | C04 | H9 | 108.2° | 109.5° |
| C04 | C05 | H10 | 109.4° | 109.4° |
| C04 | C05 | H11 | 109.4° | 109.5° |
| C07 | C17 | C16 | 119.9° | 119.9° |
| C17 | C07 | N08 | 120.9° | 122.0° |
| C17 | C16 | C25 | 107.7° | 109.0° |
| C17 | C16 | C10 | 117.4° | 118.0° |
| C23 | C24 | C25 | 120.8° | 120.0° |
| C24 | C23 | H19 | 119.9° | 119.8° |
| C23 | C24 | H20 | 119.6° | 120.0° |
| C07 | N08 | C09 | 121.2° | 121.7° |
| C24 | C25 | C16 | 133.9° | 132.0° |
| C25 | C24 | H20 | 119.6° | 120.0° |
| C25 | C16 | C10 | 134.8° | 133.0° |
| C16 | C10 | C09 | 119.5° | 118.6° |
| C16 | C10 | C11 | 120.9° | 122.0° |
| N08 | C09 | C10 | 121.0° | 119.8° |
| N08 | C09 | C14 | 119.2° | 121.5° |
| C09 | C10 | C11 | 119.6° | 119.4° |
| C10 | C09 | C14 | 119.8° | 118.6° |
| C10 | C11 | C12 | 120.5° | 119.6° |
| C10 | C11 | H13 | 119.7° | 120.2° |
| C09 | C14 | C13 | 120.2° | 119.4° |
| C09 | C14 | H15 | 119.9° | 120.3° |
| C11 | C12 | C13 | 119.3° | 121.5° |
| C12 | C11 | H13 | 119.7° | 120.2° |
| C11 | C12 | H14 | 120.4° | 119.3° |
| C14 | C13 | C12 | 120.6° | 121.5° |
| C14 | C13 | O15 | 119.0° | 119.3° |
| C13 | C14 | H15 | 119.9° | 120.3° |
| C12 | C13 | O15 | 120.3° | 119.3° |
| C13 | C12 | H14 | 120.4° | 119.3° |
| C13 | O15 | H16 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H5 | C03 | H6 | 109.4° | 109.5° |
| H5 | C03 | H7 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.5° | 109.5° |
| H10 | C05 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C18 | C20 | C21 | 0.0° | 0.6° |
| O19 | C18 | C20 | C17 | 179.7° | 179.4° |
| O19 | C18 | C20 | C25 | 180.0° | 180.0° |
| O19 | C18 | C17 | C07 | 0.4° | 0.6° |
| O19 | C18 | C17 | C16 | 180.0° | 179.7° |
| C22 | C21 | C20 | H17 | 180.0° | 180.0° |
| C21 | C22 | C23 | H18 | 180.0° | 180.0° |
| C22 | C21 | C20 | C18 | 179.8° | 180.0° |
| C22 | C21 | C20 | C25 | 0.3° | 0.6° |
| C21 | C22 | C23 | C24 | 0.3° | 0.0° |
| C21 | C22 | C23 | H19 | 179.7° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C21 | C20 | C18 | C25 | 179.9° | 179.5° |
| C21 | C20 | C18 | C17 | 179.7° | 180.0° |
| C21 | C20 | C25 | C24 | 0.5° | 1.2° |
| C21 | C20 | C25 | C16 | 179.8° | 179.9° |
| C20 | C21 | C22 | H18 | 179.8° | 180.0° |
| C22 | C23 | C24 | H19 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.5° | 0.6° |
| C23 | C22 | C21 | H17 | 179.7° | 180.0° |
| C22 | C23 | C24 | H20 | 179.5° | 180.0° |
| C03 | N02 | C01 | C04 | 127.4° | 124.0° |
| C03 | N02 | C04 | C05 | 61.4° | 66.0° |
| C03 | N02 | C01 | H1 | 180.0° | 56.0° |
| C03 | N02 | C01 | H2 | 60.0° | 176.1° |
| C03 | N02 | C01 | H3 | 60.0° | 63.9° |
| N02 | C03 | H5 | H6 | 120.0° | 120.1° |
| N02 | C03 | H5 | H7 | 120.0° | 119.9° |
| N02 | C03 | H6 | H7 | 120.0° | 120.0° |
| C03 | N02 | C04 | H8 | 177.9° | 54.0° |
| C03 | N02 | C04 | H9 | 59.4° | 174.0° |
| C01 | N02 | C04 | C05 | 171.4° | 170.0° |
| N02 | C01 | H1 | H2 | 120.0° | 120.1° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | N02 | C03 | H5 | 180.0° | 60.0° |
| C01 | N02 | C03 | H6 | 60.0° | 180.0° |
| C01 | N02 | C03 | H7 | 60.0° | 60.0° |
| C01 | N02 | C04 | H8 | 50.7° | 70.0° |
| C01 | N02 | C04 | H9 | 67.8° | 50.0° |
| N02 | C04 | C05 | N06 | 131.0° | 180.0° |
| N02 | C04 | C05 | H8 | 120.8° | 119.9° |
| N02 | C04 | C05 | H9 | 120.7° | 120.0° |
| C04 | N02 | C01 | H1 | 52.7° | 180.0° |
| C04 | N02 | C01 | H2 | 172.6° | 60.0° |
| C04 | N02 | C01 | H3 | 67.4° | 60.0° |
| C04 | N02 | C03 | H5 | 54.0° | 64.0° |
| C04 | N02 | C03 | H6 | 65.9° | 56.0° |
| C04 | N02 | C03 | H7 | 174.1° | 176.1° |
| N02 | C04 | H8 | H9 | 117.7° | 120.0° |
| N02 | C04 | C05 | H10 | 10.9° | 60.1° |
| N02 | C04 | C05 | H11 | 109.0° | 60.0° |
| C20 | C18 | C17 | C07 | 179.9° | 180.0° |
| C20 | C18 | C17 | C16 | 0.3° | 0.3° |
| C18 | C20 | C25 | C24 | 179.6° | 179.2° |
| C18 | C20 | C25 | C16 | 0.3° | 0.6° |
| C18 | C20 | C21 | H17 | 0.3° | 0.0° |
| C17 | C18 | C20 | C25 | 0.4° | 0.6° |
| C18 | C17 | C07 | N06 | 0.3° | 0.0° |
| C18 | C17 | C07 | C16 | 179.5° | 179.7° |
| C18 | C17 | C07 | N08 | 179.9° | 179.7° |
| C18 | C17 | C16 | C25 | 0.2° | 0.1° |
| C18 | C17 | C16 | C10 | 180.0° | 179.7° |
| C20 | C25 | C16 | C17 | 0.1° | 0.4° |
| C20 | C25 | C24 | C23 | 0.6° | 1.3° |
| C20 | C25 | C24 | C16 | 179.1° | 178.3° |
| C20 | C25 | C16 | C10 | 179.7° | 179.3° |
| C25 | C20 | C21 | H17 | 179.6° | 179.4° |
| C20 | C25 | C24 | H20 | 179.4° | 179.4° |
| C05 | N06 | C07 | H12 | 122.0° | 180.0° |
| N06 | C05 | C04 | H10 | 120.1° | 119.9° |
| N06 | C05 | C04 | H11 | 120.0° | 120.0° |
| C05 | N06 | C07 | C17 | 179.9° | 179.7° |
| C05 | N06 | C07 | N08 | 0.3° | 0.0° |
| N06 | C05 | C04 | H8 | 10.2° | 60.0° |
| N06 | C05 | C04 | H9 | 108.3° | 60.0° |
| N06 | C05 | H10 | H11 | 119.9° | 120.0° |
| C07 | N06 | C05 | C04 | 119.7° | 180.0° |
| N06 | C07 | C17 | N08 | 179.8° | 179.8° |
| N06 | C07 | C17 | C16 | 179.8° | 179.7° |
| N06 | C07 | N08 | C09 | 179.8° | 180.0° |
| C07 | N06 | C05 | H10 | 120.2° | 60.1° |
| C07 | N06 | C05 | H11 | 0.3° | 60.0° |
| C05 | C04 | H8 | H9 | 117.6° | 120.0° |
| C04 | C05 | H10 | H11 | 119.9° | 120.0° |
| C04 | C05 | N06 | H12 | 118.4° | 0.0° |
| C07 | C17 | C16 | C25 | 179.8° | 179.7° |
| C07 | C17 | C16 | C10 | 0.4° | 0.5° |
| C17 | C07 | N08 | C09 | 0.0° | 0.3° |
| C17 | C07 | N06 | H12 | 58.2° | 0.2° |
| C16 | C17 | C07 | N08 | 0.4° | 0.5° |
| C17 | C16 | C25 | C24 | 179.2° | 178.8° |
| C17 | C16 | C25 | C10 | 179.8° | 179.7° |
| C17 | C16 | C10 | C09 | 0.0° | 0.3° |
| C17 | C16 | C10 | C11 | 179.6° | 179.7° |
| C23 | C24 | C25 | H20 | 180.0° | 179.4° |
| C23 | C24 | C25 | C16 | 179.7° | 179.5° |
| C24 | C23 | C22 | H18 | 179.7° | 180.0° |
| C07 | N08 | C09 | C10 | 0.4° | 0.0° |
| C07 | N08 | C09 | C14 | 180.0° | 180.0° |
| N08 | C07 | N06 | H12 | 121.6° | 180.0° |
| C24 | C25 | C16 | C10 | 0.5° | 0.9° |
| C25 | C24 | C23 | H19 | 179.5° | 179.3° |
| C25 | C16 | C10 | C09 | 179.8° | 180.0° |
| C25 | C16 | C10 | C11 | 0.1° | 0.1° |
| C16 | C25 | C24 | H20 | 0.4° | 1.1° |
| C16 | C10 | C09 | N08 | 0.4° | 0.0° |
| C16 | C10 | C09 | C11 | 179.6° | 179.9° |
| C16 | C10 | C09 | C14 | 179.9° | 180.0° |
| C16 | C10 | C11 | C12 | 179.9° | 180.0° |
| C16 | C10 | C11 | H13 | 0.1° | 0.0° |
| N08 | C09 | C10 | C14 | 179.6° | 180.0° |
| N08 | C09 | C10 | C11 | 180.0° | 179.9° |
| N08 | C09 | C14 | C13 | 179.6° | 179.9° |
| N08 | C09 | C14 | H15 | 0.4° | 0.0° |
| C09 | C10 | C11 | C12 | 0.5° | 0.1° |
| C10 | C09 | C14 | C13 | 0.0° | 0.1° |
| C09 | C10 | C11 | H13 | 179.5° | 180.0° |
| C10 | C09 | C14 | H15 | 180.0° | 180.0° |
| C11 | C10 | C09 | C14 | 0.4° | 0.1° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | H14 | 179.9° | 180.0° |
| C09 | C14 | C13 | H15 | 180.0° | 179.9° |
| C09 | C14 | C13 | C12 | 0.4° | 0.1° |
| C09 | C14 | C13 | O15 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | O15 | 179.9° | 180.0° |
| C14 | C13 | C12 | O15 | 179.8° | 179.9° |
| C14 | C13 | C12 | H14 | 179.7° | 179.9° |
| C14 | C13 | O15 | H16 | 180.0° | 89.9° |
| C13 | C12 | C11 | H13 | 179.9° | 179.9° |
| C12 | C13 | C14 | H15 | 179.6° | 180.0° |
| C12 | C13 | O15 | H16 | 0.2° | 90.0° |
| O15 | C13 | C12 | H14 | 0.1° | 0.0° |
| O15 | C13 | C14 | H15 | 0.2° | 0.1° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H5 | C03 | H6 | H7 | 120.0° | 120.0° |
| H8 | C04 | C05 | H10 | 109.8° | 180.0° |
| H8 | C04 | C05 | H11 | 130.3° | 60.0° |
| H9 | C04 | C05 | H10 | 131.7° | 59.9° |
| H9 | C04 | C05 | H11 | 11.8° | 180.0° |
| H10 | C05 | N06 | H12 | 1.7° | 120.0° |
| H11 | C05 | N06 | H12 | 121.6° | 120.0° |
| H13 | C11 | C12 | H14 | 0.1° | 0.0° |
| H17 | C21 | C22 | H18 | 0.3° | 0.0° |
| H18 | C22 | C23 | H19 | 0.3° | 0.0° |
| H19 | C23 | C24 | H20 | 0.5° | 0.0° |
