63X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N2 | sing | 1.21Å | 1.31Å | Aromatic |
| O1 | C3 | sing | 1.34Å | 1.30Å | Aromatic |
| N2 | C4 | doub | 1.31Å | 1.33Å | Aromatic |
| O25 | C23 | doub | 1.21Å | 1.26Å | |
| C3 | C22 | sing | 1.51Å | 1.53Å | |
| C3 | C5 | doub | 1.36Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.51Å | 1.54Å | |
| C23 | O24 | sing | 1.34Å | 1.26Å | |
| C4 | C6 | sing | 1.48Å | 1.52Å | |
| C4 | C5 | sing | 1.47Å | 1.44Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C12 | sing | 1.48Å | 1.54Å | |
| C9 | O18 | sing | 1.36Å | 1.40Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| O18 | C20 | sing | 1.43Å | 1.40Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | O19 | sing | 1.36Å | 1.40Å | |
| O19 | C21 | sing | 1.43Å | 1.39Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| O24 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | O1 | C3 | 110.6° | 113.2° |
| O1 | N2 | C4 | 110.8° | 112.0° |
| O1 | C3 | C22 | 123.0° | 126.7° |
| O1 | C3 | C5 | 108.8° | 106.7° |
| N2 | C4 | C6 | 123.3° | 127.4° |
| N2 | C4 | C5 | 106.7° | 105.2° |
| O25 | C23 | C22 | 119.5° | 120.0° |
| O25 | C23 | O24 | 118.9° | 120.0° |
| C22 | C3 | C5 | 128.2° | 126.7° |
| C3 | C22 | C23 | 106.3° | 109.5° |
| C3 | C22 | H10 | 110.3° | 109.4° |
| C3 | C22 | H11 | 110.3° | 109.5° |
| C3 | C5 | C4 | 103.1° | 103.0° |
| C3 | C5 | C12 | 127.6° | 128.5° |
| C22 | C23 | O24 | 121.6° | 120.0° |
| C23 | C22 | H10 | 110.3° | 109.5° |
| C23 | C22 | H11 | 110.3° | 109.5° |
| C23 | O24 | H17 | 109.5° | 117.0° |
| C6 | C4 | C5 | 129.9° | 127.4° |
| C4 | C6 | C7 | 120.4° | 120.1° |
| C4 | C6 | C11 | 118.9° | 120.1° |
| C4 | C5 | C12 | 129.3° | 128.5° |
| C8 | C7 | C6 | 119.9° | 119.9° |
| C7 | C8 | C9 | 119.5° | 120.1° |
| C8 | C7 | H6 | 120.0° | 120.0° |
| C7 | C8 | H7 | 120.3° | 120.0° |
| C7 | C6 | C11 | 120.6° | 119.9° |
| C6 | C7 | H6 | 120.0° | 120.0° |
| C8 | C9 | O18 | 120.1° | 120.0° |
| C8 | C9 | C10 | 120.4° | 120.1° |
| C9 | C8 | H7 | 120.3° | 119.9° |
| C6 | C11 | C10 | 119.5° | 119.9° |
| C6 | C11 | H8 | 120.2° | 120.0° |
| C5 | C12 | C13 | 120.1° | 120.1° |
| C5 | C12 | C17 | 121.3° | 120.0° |
| O18 | C9 | C10 | 119.4° | 119.9° |
| C9 | O18 | C20 | 111.8° | 117.0° |
| C9 | C10 | C11 | 120.1° | 120.0° |
| C9 | C10 | H5 | 119.9° | 120.0° |
| C11 | C10 | H5 | 120.0° | 120.0° |
| C10 | C11 | H8 | 120.3° | 120.0° |
| O18 | C20 | H2 | 109.5° | 109.5° |
| O18 | C20 | H3 | 109.5° | 109.4° |
| O18 | C20 | H4 | 109.5° | 109.4° |
| C13 | C12 | C17 | 118.6° | 119.9° |
| C12 | C13 | C14 | 121.0° | 119.9° |
| C12 | C13 | H12 | 119.4° | 120.0° |
| C12 | C17 | C16 | 120.5° | 119.9° |
| C12 | C17 | H13 | 119.7° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.1° |
| C13 | C14 | H1 | 119.9° | 120.0° |
| C14 | C13 | H12 | 119.5° | 120.0° |
| C17 | C16 | C15 | 119.9° | 120.1° |
| C17 | C16 | H9 | 120.0° | 119.9° |
| C16 | C17 | H13 | 119.8° | 120.1° |
| C14 | C15 | C16 | 119.7° | 120.1° |
| C14 | C15 | O19 | 118.3° | 119.9° |
| C15 | C14 | H1 | 119.9° | 120.0° |
| C16 | C15 | O19 | 122.1° | 119.9° |
| C15 | C16 | H9 | 120.0° | 120.0° |
| C15 | O19 | C21 | 115.8° | 117.0° |
| O19 | C21 | H14 | 109.5° | 109.5° |
| O19 | C21 | H15 | 109.5° | 109.5° |
| O19 | C21 | H16 | 109.5° | 109.5° |
| H2 | C20 | H3 | 109.5° | 109.5° |
| H2 | C20 | H4 | 109.4° | 109.5° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.4° | 109.5° |
| H14 | C21 | H15 | 109.4° | 109.5° |
| H14 | C21 | H16 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | O1 | C3 | C22 | 178.7° | 180.0° |
| N2 | O1 | C3 | C5 | 1.2° | 0.3° |
| O1 | N2 | C4 | C6 | 178.6° | 180.0° |
| O1 | N2 | C4 | C5 | 1.2° | 0.0° |
| C3 | O1 | N2 | C4 | 0.0° | 0.2° |
| O1 | C3 | C22 | C5 | 176.9° | 179.6° |
| O1 | C3 | C22 | C23 | 90.7° | 89.7° |
| O1 | C3 | C5 | C4 | 1.8° | 0.3° |
| O1 | C3 | C5 | C12 | 179.2° | 179.8° |
| O1 | C3 | C22 | H10 | 28.8° | 30.4° |
| O1 | C3 | C22 | H11 | 149.8° | 150.3° |
| N2 | C4 | C5 | C3 | 1.8° | 0.2° |
| N2 | C4 | C6 | C5 | 176.8° | 180.0° |
| N2 | C4 | C6 | C7 | 51.7° | 139.1° |
| N2 | C4 | C6 | C11 | 124.6° | 40.7° |
| N2 | C4 | C5 | C12 | 179.0° | 179.9° |
| O25 | C23 | C22 | C3 | 56.1° | 0.0° |
| O25 | C23 | C22 | O24 | 178.6° | 180.0° |
| O25 | C23 | C22 | H10 | 63.4° | 120.0° |
| O25 | C23 | C22 | H11 | 175.6° | 120.0° |
| O25 | C23 | O24 | H17 | 0.0° | 0.0° |
| C3 | C22 | C23 | H10 | 119.5° | 120.0° |
| C3 | C22 | C23 | H11 | 119.5° | 120.0° |
| C3 | C22 | C23 | O24 | 122.6° | 180.0° |
| C22 | C3 | C5 | C4 | 179.1° | 179.9° |
| C22 | C3 | C5 | C12 | 3.5° | 0.1° |
| C3 | C22 | H10 | H11 | 121.5° | 120.0° |
| C5 | C3 | C22 | C23 | 86.3° | 90.0° |
| C3 | C5 | C4 | C6 | 179.0° | 179.8° |
| C3 | C5 | C4 | C12 | 177.2° | 180.0° |
| C3 | C5 | C12 | C13 | 40.0° | 66.4° |
| C3 | C5 | C12 | C17 | 137.9° | 113.3° |
| C5 | C3 | C22 | H10 | 154.2° | 150.0° |
| C5 | C3 | C22 | H11 | 33.3° | 30.0° |
| C23 | C22 | H10 | H11 | 121.5° | 120.0° |
| C22 | C23 | O24 | H17 | 178.6° | 180.0° |
| O24 | C23 | C22 | H10 | 117.9° | 60.0° |
| O24 | C23 | C22 | H11 | 3.1° | 60.0° |
| C4 | C6 | C7 | C8 | 178.3° | 179.7° |
| C4 | C6 | C7 | C11 | 176.3° | 179.8° |
| C6 | C4 | C5 | C12 | 3.8° | 0.1° |
| C4 | C6 | C11 | C10 | 178.3° | 179.7° |
| C4 | C6 | C7 | H6 | 1.7° | 0.2° |
| C4 | C6 | C11 | H8 | 1.7° | 0.2° |
| C5 | C4 | C6 | C7 | 131.5° | 40.9° |
| C5 | C4 | C6 | C11 | 52.2° | 139.3° |
| C4 | C5 | C12 | C13 | 143.4° | 113.6° |
| C4 | C5 | C12 | C17 | 38.7° | 66.8° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 2.0° | 0.1° |
| C7 | C8 | C9 | O18 | 179.8° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C6 | C7 | C8 | C9 | 1.2° | 0.0° |
| C7 | C6 | C11 | C10 | 1.9° | 0.1° |
| C6 | C7 | C8 | H7 | 178.9° | 180.0° |
| C7 | C6 | C11 | H8 | 178.1° | 180.0° |
| C8 | C9 | O18 | C10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | O18 | C20 | 177.4° | 0.0° |
| C8 | C9 | C10 | H5 | 179.9° | 180.0° |
| C9 | C8 | C7 | H6 | 178.9° | 180.0° |
| C6 | C11 | C10 | C9 | 1.0° | 0.1° |
| C6 | C11 | C10 | H8 | 180.0° | 179.9° |
| C6 | C11 | C10 | H5 | 179.0° | 180.0° |
| C11 | C6 | C7 | H6 | 178.0° | 180.0° |
| C5 | C12 | C13 | C17 | 178.0° | 179.7° |
| C5 | C12 | C13 | C14 | 178.6° | 180.0° |
| C5 | C12 | C17 | C16 | 179.0° | 180.0° |
| C5 | C12 | C13 | H12 | 1.4° | 0.3° |
| C5 | C12 | C17 | H13 | 1.0° | 0.3° |
| O18 | C9 | C10 | C11 | 179.9° | 180.0° |
| C9 | O18 | C20 | H2 | 180.0° | 180.0° |
| C9 | O18 | C20 | H3 | 60.0° | 60.0° |
| C9 | O18 | C20 | H4 | 60.0° | 60.0° |
| O18 | C9 | C10 | H5 | 0.1° | 0.1° |
| O18 | C9 | C8 | H7 | 0.2° | 0.1° |
| C9 | C10 | C11 | H5 | 180.0° | 179.9° |
| C10 | C9 | O18 | C20 | 2.6° | 180.0° |
| C10 | C9 | C8 | H7 | 179.8° | 180.0° |
| C9 | C10 | C11 | H8 | 179.0° | 180.0° |
| O18 | C20 | H2 | H3 | 120.0° | 119.9° |
| O18 | C20 | H2 | H4 | 120.0° | 120.0° |
| O18 | C20 | H3 | H4 | 120.0° | 120.0° |
| C12 | C13 | C14 | H12 | 180.0° | 179.7° |
| C13 | C12 | C17 | C16 | 1.1° | 0.3° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H1 | 179.8° | 180.0° |
| C13 | C12 | C17 | H13 | 178.9° | 180.0° |
| C17 | C12 | C13 | C14 | 0.6° | 0.3° |
| C12 | C17 | C16 | H13 | 180.0° | 179.7° |
| C12 | C17 | C16 | C15 | 1.1° | 0.1° |
| C12 | C17 | C16 | H9 | 178.8° | 180.0° |
| C17 | C12 | C13 | H12 | 179.4° | 180.0° |
| C13 | C14 | C15 | H1 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.2° |
| C13 | C14 | C15 | O19 | 179.7° | 180.0° |
| C17 | C16 | C15 | C14 | 0.7° | 0.2° |
| C17 | C16 | C15 | H9 | 180.0° | 179.9° |
| C17 | C16 | C15 | O19 | 179.8° | 180.0° |
| C14 | C15 | C16 | O19 | 179.5° | 179.8° |
| C14 | C15 | O19 | C21 | 172.7° | 180.0° |
| C14 | C15 | C16 | H9 | 179.3° | 179.7° |
| C15 | C14 | C13 | H12 | 179.8° | 179.7° |
| C16 | C15 | O19 | C21 | 6.8° | 0.3° |
| C16 | C15 | C14 | H1 | 179.8° | 179.7° |
| C15 | C16 | C17 | H13 | 178.9° | 179.7° |
| O19 | C15 | C14 | H1 | 0.3° | 0.0° |
| O19 | C15 | C16 | H9 | 0.2° | 0.1° |
| C15 | O19 | C21 | H14 | 180.0° | 180.0° |
| C15 | O19 | C21 | H15 | 60.0° | 60.0° |
| C15 | O19 | C21 | H16 | 60.0° | 60.0° |
| O19 | C21 | H14 | H15 | 120.0° | 120.0° |
| O19 | C21 | H14 | H16 | 120.0° | 120.0° |
| O19 | C21 | H15 | H16 | 120.0° | 120.0° |
| H1 | C14 | C13 | H12 | 0.2° | 0.3° |
| H2 | C20 | H3 | H4 | 120.0° | 120.1° |
| H5 | C10 | C11 | H8 | 1.0° | 0.1° |
| H6 | C7 | C8 | H7 | 1.1° | 0.0° |
| H9 | C16 | C17 | H13 | 1.1° | 0.3° |
| H14 | C21 | H15 | H16 | 120.0° | 120.0° |
