50H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | O24 | sing | 1.43Å | 1.43Å | |
| N7 | C12 | sing | 1.33Å | 1.38Å | Aromatic |
| N7 | C3 | doub | 1.32Å | 1.31Å | Aromatic |
| C12 | C14 | doub | 1.35Å | 1.38Å | Aromatic |
| C22 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| N8 | C17 | sing | 1.40Å | 1.41Å | |
| N8 | C1 | sing | 1.39Å | 1.39Å | |
| C17 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | O24 | sing | 1.36Å | 1.40Å | |
| C18 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C1 | sing | 1.42Å | 1.42Å | Aromatic |
| C3 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C14 | N4 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | N2 | doub | 1.32Å | 1.31Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | C6 | sing | 1.37Å | 1.36Å | Aromatic |
| C16 | O23 | sing | 1.36Å | 1.40Å | |
| N2 | C5 | sing | 1.34Å | 1.39Å | Aromatic |
| O23 | C28 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | doub | 1.36Å | 1.34Å | Aromatic |
| C5 | C10 | sing | 1.48Å | 1.47Å | |
| C10 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C26 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C9 | sing | 1.48Å | 1.47Å | |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| N21 | C9 | sing | 1.35Å | 1.37Å | |
| C9 | O19 | doub | 1.22Å | 1.22Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C27 | H5 | sing | 1.08Å | 1.08Å | |
| C25 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C29 | H11 | sing | 1.09Å | 1.10Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| N21 | H17 | sing | 0.97Å | 1.00Å | |
| N21 | H18 | sing | 0.97Å | 1.00Å | |
| N8 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | O24 | C18 | 112.4° | 117.0° |
| O24 | C29 | H11 | 109.5° | 109.5° |
| O24 | C29 | H12 | 109.5° | 109.5° |
| O24 | C29 | H13 | 109.5° | 109.5° |
| C12 | N7 | C3 | 104.2° | 109.1° |
| N7 | C12 | C14 | 111.6° | 108.6° |
| N7 | C12 | H9 | 124.2° | 125.7° |
| N7 | C3 | C1 | 126.4° | 133.0° |
| N7 | C3 | N4 | 111.9° | 108.1° |
| C12 | C14 | N4 | 104.2° | 107.1° |
| C14 | C12 | H9 | 124.2° | 125.8° |
| C12 | C14 | H10 | 127.9° | 126.4° |
| C20 | C22 | C17 | 121.4° | 120.1° |
| C22 | C20 | C18 | 119.5° | 120.1° |
| C22 | C20 | H3 | 120.2° | 120.0° |
| C20 | C22 | H7 | 119.3° | 119.9° |
| C22 | C17 | N8 | 117.3° | 120.0° |
| C22 | C17 | C15 | 118.4° | 120.0° |
| C17 | C22 | H7 | 119.3° | 120.0° |
| C20 | C18 | O24 | 122.8° | 120.0° |
| C20 | C18 | C16 | 120.1° | 119.9° |
| C18 | C20 | H3 | 120.3° | 119.9° |
| C17 | N8 | C1 | 127.5° | 120.0° |
| N8 | C17 | C15 | 124.4° | 120.0° |
| C17 | N8 | H19 | 116.2° | 120.1° |
| N8 | C1 | C3 | 118.8° | 120.2° |
| N8 | C1 | N2 | 125.1° | 120.1° |
| C1 | N8 | H19 | 116.2° | 119.9° |
| C17 | C15 | C16 | 120.9° | 120.0° |
| C17 | C15 | H8 | 119.5° | 120.0° |
| O24 | C18 | C16 | 117.1° | 120.0° |
| C18 | C16 | C15 | 119.7° | 119.9° |
| C18 | C16 | O23 | 116.9° | 120.0° |
| C1 | C3 | N4 | 121.7° | 118.9° |
| C3 | C1 | N2 | 116.1° | 119.7° |
| C3 | N4 | C14 | 108.2° | 107.1° |
| C3 | N4 | C6 | 120.7° | 119.3° |
| C14 | N4 | C6 | 131.1° | 133.6° |
| N4 | C14 | H10 | 127.9° | 126.5° |
| C1 | N2 | C5 | 121.5° | 121.1° |
| C15 | C16 | O23 | 123.3° | 120.0° |
| C16 | C15 | H8 | 119.5° | 120.0° |
| N4 | C6 | C5 | 116.7° | 119.9° |
| N4 | C6 | H1 | 121.6° | 120.0° |
| C16 | O23 | C28 | 111.6° | 117.0° |
| N2 | C5 | C6 | 123.2° | 121.1° |
| N2 | C5 | C10 | 118.0° | 119.5° |
| O23 | C28 | H14 | 109.5° | 109.4° |
| O23 | C28 | H15 | 109.5° | 109.5° |
| O23 | C28 | H16 | 109.5° | 109.5° |
| C6 | C5 | C10 | 118.8° | 119.5° |
| C5 | C6 | H1 | 121.7° | 120.1° |
| C5 | C10 | C13 | 122.6° | 120.0° |
| C5 | C10 | C25 | 119.0° | 120.1° |
| C13 | C10 | C25 | 118.4° | 119.9° |
| C10 | C13 | C11 | 119.5° | 119.8° |
| C10 | C13 | H2 | 120.2° | 120.2° |
| C10 | C25 | C27 | 122.1° | 120.2° |
| C10 | C25 | H6 | 119.0° | 119.9° |
| C13 | C11 | C26 | 121.5° | 119.8° |
| C13 | C11 | C9 | 121.0° | 120.1° |
| C11 | C13 | H2 | 120.3° | 120.1° |
| C25 | C27 | C26 | 119.5° | 120.2° |
| C25 | C27 | H5 | 120.2° | 119.9° |
| C27 | C25 | H6 | 118.9° | 119.9° |
| C26 | C11 | C9 | 117.5° | 120.1° |
| C11 | C26 | C27 | 119.0° | 120.1° |
| C11 | C26 | H4 | 120.5° | 119.9° |
| C11 | C9 | N21 | 115.3° | 120.0° |
| C11 | C9 | O19 | 119.8° | 120.0° |
| C27 | C26 | H4 | 120.5° | 119.9° |
| C26 | C27 | H5 | 120.2° | 119.9° |
| N21 | C9 | O19 | 124.9° | 120.0° |
| C9 | N21 | H17 | 120.0° | 120.0° |
| C9 | N21 | H18 | 120.0° | 120.0° |
| H11 | C29 | H12 | 109.5° | 109.4° |
| H11 | C29 | H13 | 109.5° | 109.5° |
| H12 | C29 | H13 | 109.5° | 109.4° |
| H14 | C28 | H15 | 109.5° | 109.5° |
| H14 | C28 | H16 | 109.5° | 109.4° |
| H15 | C28 | H16 | 109.5° | 109.5° |
| H17 | N21 | H18 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | O24 | C18 | C20 | 32.4° | 0.0° |
| C29 | O24 | C18 | C16 | 149.5° | 179.9° |
| O24 | C29 | H11 | H12 | 120.0° | 120.0° |
| O24 | C29 | H11 | H13 | 120.0° | 120.0° |
| O24 | C29 | H12 | H13 | 120.0° | 120.0° |
| N7 | C12 | C14 | H9 | 180.0° | 180.0° |
| C12 | N7 | C3 | C1 | 179.8° | 179.9° |
| C12 | N7 | C3 | N4 | 0.1° | 0.0° |
| N7 | C12 | C14 | N4 | 0.3° | 0.0° |
| N7 | C12 | C14 | H10 | 179.7° | 180.0° |
| C3 | N7 | C12 | C14 | 0.3° | 0.0° |
| N7 | C3 | C1 | N8 | 1.6° | 0.1° |
| N7 | C3 | C1 | N4 | 179.7° | 179.9° |
| N7 | C3 | N4 | C14 | 0.0° | 0.0° |
| N7 | C3 | C1 | N2 | 179.7° | 180.0° |
| N7 | C3 | N4 | C6 | 177.9° | 180.0° |
| C3 | N7 | C12 | H9 | 179.7° | 180.0° |
| C12 | C14 | N4 | C3 | 0.2° | 0.0° |
| C12 | C14 | N4 | H10 | 180.0° | 180.0° |
| C12 | C14 | N4 | C6 | 177.8° | 180.0° |
| C20 | C22 | C17 | H7 | 180.0° | 179.9° |
| C22 | C20 | C18 | H3 | 180.0° | 179.7° |
| C20 | C22 | C17 | N8 | 180.0° | 179.9° |
| C20 | C22 | C17 | C15 | 0.5° | 0.5° |
| C22 | C20 | C18 | O24 | 178.9° | 179.8° |
| C22 | C20 | C18 | C16 | 0.9° | 0.3° |
| C17 | C22 | C20 | C18 | 0.7° | 0.0° |
| C22 | C17 | N8 | C15 | 179.5° | 179.6° |
| C22 | C17 | N8 | C1 | 177.2° | 33.3° |
| C22 | C17 | C15 | C16 | 0.4° | 0.7° |
| C17 | C22 | C20 | H3 | 179.3° | 179.7° |
| C22 | C17 | C15 | H8 | 179.6° | 179.7° |
| C22 | C17 | N8 | H19 | 2.8° | 146.7° |
| C20 | C18 | O24 | C16 | 178.1° | 179.9° |
| C20 | C18 | C16 | C15 | 0.8° | 0.1° |
| C20 | C18 | C16 | O23 | 179.9° | 179.9° |
| C18 | C20 | C22 | H7 | 179.3° | 179.9° |
| C17 | N8 | C1 | H19 | 180.0° | 180.0° |
| C17 | N8 | C1 | C3 | 171.1° | 174.6° |
| C17 | N8 | C1 | N2 | 10.3° | 5.5° |
| N8 | C17 | C15 | C16 | 179.9° | 179.7° |
| N8 | C17 | C22 | H7 | 0.0° | 0.0° |
| N8 | C17 | C15 | H8 | 0.1° | 0.2° |
| C1 | N8 | C17 | C15 | 3.3° | 146.3° |
| N8 | C1 | C3 | N2 | 178.7° | 179.9° |
| N8 | C1 | C3 | N4 | 178.7° | 180.0° |
| N8 | C1 | N2 | C5 | 179.8° | 180.0° |
| C17 | C15 | C16 | C18 | 0.6° | 0.5° |
| C17 | C15 | C16 | H8 | 180.0° | 179.6° |
| C17 | C15 | C16 | O23 | 179.6° | 179.5° |
| C15 | C17 | C22 | H7 | 179.5° | 179.6° |
| C15 | C17 | N8 | H19 | 176.7° | 33.7° |
| O24 | C18 | C16 | C15 | 179.0° | 180.0° |
| O24 | C18 | C16 | O23 | 1.9° | 0.0° |
| O24 | C18 | C20 | H3 | 1.0° | 0.1° |
| C18 | O24 | C29 | H11 | 180.0° | 60.0° |
| C18 | O24 | C29 | H12 | 60.0° | 60.0° |
| C18 | O24 | C29 | H13 | 60.0° | 180.0° |
| C18 | C16 | C15 | O23 | 179.0° | 180.0° |
| C18 | C16 | O23 | C28 | 169.8° | 180.0° |
| C16 | C18 | C20 | H3 | 179.1° | 180.0° |
| C18 | C16 | C15 | H8 | 179.4° | 180.0° |
| C1 | C3 | N4 | C14 | 179.7° | 180.0° |
| C1 | C3 | N4 | C6 | 1.8° | 0.0° |
| C3 | C1 | N2 | C5 | 1.6° | 0.0° |
| C3 | C1 | N8 | H19 | 8.9° | 5.5° |
| C3 | N4 | C14 | C6 | 177.5° | 180.0° |
| N4 | C3 | C1 | N2 | 0.0° | 0.1° |
| C3 | N4 | C6 | C5 | 2.0° | 0.0° |
| C3 | N4 | C6 | H1 | 178.0° | 180.0° |
| C3 | N4 | C14 | H10 | 179.8° | 180.0° |
| C14 | N4 | C6 | C5 | 179.3° | 180.0° |
| C14 | N4 | C6 | H1 | 0.7° | 0.0° |
| N4 | C14 | C12 | H9 | 179.7° | 180.0° |
| C1 | N2 | C5 | C6 | 1.4° | 0.0° |
| C1 | N2 | C5 | C10 | 176.1° | 180.0° |
| N2 | C1 | N8 | H19 | 169.7° | 174.5° |
| C15 | C16 | O23 | C28 | 11.2° | 0.0° |
| N4 | C6 | C5 | N2 | 0.5° | 0.0° |
| N4 | C6 | C5 | H1 | 180.0° | 180.0° |
| N4 | C6 | C5 | C10 | 177.9° | 180.0° |
| C6 | N4 | C14 | H10 | 2.2° | 0.0° |
| O23 | C16 | C15 | H8 | 0.3° | 0.0° |
| C16 | O23 | C28 | H14 | 180.0° | 60.1° |
| C16 | O23 | C28 | H15 | 60.0° | 60.0° |
| C16 | O23 | C28 | H16 | 60.0° | 180.0° |
| N2 | C5 | C6 | C10 | 177.5° | 180.0° |
| N2 | C5 | C10 | C13 | 166.4° | 0.1° |
| N2 | C5 | C10 | C25 | 13.0° | 180.0° |
| N2 | C5 | C6 | H1 | 179.6° | 180.0° |
| O23 | C28 | H14 | H15 | 120.0° | 120.0° |
| O23 | C28 | H14 | H16 | 120.0° | 119.9° |
| O23 | C28 | H15 | H16 | 120.0° | 120.0° |
| C6 | C5 | C10 | C13 | 11.2° | 180.0° |
| C6 | C5 | C10 | C25 | 169.4° | 0.0° |
| C5 | C10 | C13 | C25 | 179.4° | 180.0° |
| C5 | C10 | C13 | C11 | 179.5° | 180.0° |
| C5 | C10 | C25 | C27 | 178.9° | 179.5° |
| C10 | C5 | C6 | H1 | 2.1° | 0.0° |
| C5 | C10 | C13 | H2 | 0.5° | 0.3° |
| C5 | C10 | C25 | H6 | 1.1° | 0.2° |
| C10 | C13 | C11 | H2 | 180.0° | 179.7° |
| C13 | C10 | C25 | C27 | 0.5° | 0.5° |
| C10 | C13 | C11 | C26 | 0.9° | 0.3° |
| C10 | C13 | C11 | C9 | 179.7° | 179.7° |
| C13 | C10 | C25 | H6 | 179.5° | 179.8° |
| C25 | C10 | C13 | C11 | 0.2° | 0.0° |
| C10 | C25 | C27 | H6 | 180.0° | 179.3° |
| C10 | C25 | C27 | C26 | 0.4° | 0.8° |
| C25 | C10 | C13 | H2 | 179.8° | 179.7° |
| C10 | C25 | C27 | H5 | 179.6° | 179.7° |
| C13 | C11 | C26 | C9 | 178.9° | 180.0° |
| C13 | C11 | C26 | C27 | 1.0° | 0.0° |
| C13 | C11 | C9 | N21 | 26.0° | 180.0° |
| C13 | C11 | C9 | O19 | 154.1° | 0.0° |
| C13 | C11 | C26 | H4 | 179.0° | 180.0° |
| C25 | C27 | C26 | C11 | 0.3° | 0.5° |
| C25 | C27 | C26 | H5 | 180.0° | 179.5° |
| C25 | C27 | C26 | H4 | 179.7° | 179.5° |
| C11 | C26 | C27 | H4 | 180.0° | 180.0° |
| C26 | C11 | C9 | N21 | 155.1° | 0.0° |
| C26 | C11 | C9 | O19 | 24.8° | 180.0° |
| C26 | C11 | C13 | H2 | 179.1° | 180.0° |
| C11 | C26 | C27 | H5 | 179.7° | 180.0° |
| C9 | C11 | C26 | C27 | 179.8° | 180.0° |
| C11 | C9 | N21 | O19 | 179.8° | 179.9° |
| C9 | C11 | C13 | H2 | 0.3° | 0.0° |
| C9 | C11 | C26 | H4 | 0.1° | 0.1° |
| C11 | C9 | N21 | H17 | 179.8° | 180.0° |
| C11 | C9 | N21 | H18 | 0.2° | 0.1° |
| C26 | C27 | C25 | H6 | 179.6° | 179.9° |
| C9 | N21 | H17 | H18 | 180.0° | 179.9° |
| O19 | C9 | N21 | H17 | 0.0° | 0.1° |
| O19 | C9 | N21 | H18 | 180.0° | 180.0° |
| H3 | C20 | C22 | H7 | 0.7° | 0.2° |
| H4 | C26 | C27 | H5 | 0.3° | 0.0° |
| H5 | C27 | C25 | H6 | 0.4° | 0.5° |
| H9 | C12 | C14 | H10 | 0.3° | 0.0° |
| H11 | C29 | H12 | H13 | 120.0° | 120.0° |
| H14 | C28 | H15 | H16 | 120.0° | 120.0° |
