69S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.52Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.35Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.35Å | Aromatic |
| O27 | C18 | sing | 1.36Å | 1.41Å | |
| C18 | C19 | doub | 1.40Å | 1.51Å | Aromatic |
| C15 | C10 | sing | 1.48Å | 1.51Å | |
| C15 | C20 | doub | 1.39Å | 1.50Å | Aromatic |
| N14 | C11 | sing | 1.39Å | 1.42Å | |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.42Å | 1.41Å | Aromatic |
| C11 | N12 | sing | 1.36Å | 1.39Å | Aromatic |
| C9 | C2 | sing | 1.48Å | 1.51Å | |
| C9 | N13 | doub | 1.31Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.34Å | Aromatic |
| C19 | C21 | sing | 1.48Å | 1.51Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| N12 | N13 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | O8 | sing | 1.36Å | 1.41Å | |
| C21 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | N1 | sing | 1.40Å | 1.42Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C25 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| O27 | H13 | sing | 0.97Å | 0.95Å | |
| O8 | H14 | sing | 0.97Å | 0.95Å | |
| N12 | H15 | sing | 0.97Å | 1.00Å | |
| N14 | H16 | sing | 0.97Å | 1.00Å | |
| N14 | H17 | sing | 0.97Å | 1.00Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 120.6° | 120.3° |
| C17 | C16 | C15 | 119.2° | 120.1° |
| C17 | C16 | H8 | 120.4° | 120.0° |
| C16 | C17 | H9 | 119.7° | 119.9° |
| C17 | C18 | O27 | 121.0° | 120.0° |
| C17 | C18 | C19 | 119.3° | 120.0° |
| C18 | C17 | H9 | 119.7° | 119.9° |
| C16 | C15 | C10 | 124.6° | 120.0° |
| C16 | C15 | C20 | 119.8° | 120.0° |
| C15 | C16 | H8 | 120.4° | 119.9° |
| O27 | C18 | C19 | 119.7° | 120.0° |
| C18 | O27 | H13 | 109.5° | 114.0° |
| C18 | C19 | C20 | 119.9° | 119.8° |
| C18 | C19 | C21 | 124.0° | 120.1° |
| C10 | C15 | C20 | 115.6° | 120.0° |
| C15 | C10 | C11 | 123.8° | 126.4° |
| C15 | C10 | C9 | 128.4° | 126.4° |
| C15 | C20 | C19 | 121.1° | 119.8° |
| C15 | C20 | H5 | 119.5° | 120.1° |
| N14 | C11 | C10 | 126.5° | 126.3° |
| N14 | C11 | N12 | 125.2° | 126.2° |
| C11 | N14 | H16 | 109.5° | 119.9° |
| C11 | N14 | H17 | 109.5° | 120.1° |
| C11 | C10 | C9 | 107.7° | 107.2° |
| C10 | C11 | N12 | 108.3° | 107.4° |
| C10 | C9 | C2 | 130.0° | 126.0° |
| C10 | C9 | N13 | 107.6° | 108.1° |
| C11 | N12 | N13 | 107.8° | 108.3° |
| C11 | N12 | H15 | 126.1° | 125.8° |
| C2 | C9 | N13 | 122.4° | 125.9° |
| C9 | C2 | C3 | 122.3° | 120.0° |
| C9 | C2 | C7 | 118.1° | 120.1° |
| C9 | N13 | N12 | 108.6° | 108.9° |
| C20 | C19 | C21 | 116.1° | 120.1° |
| C19 | C20 | H5 | 119.4° | 120.1° |
| C19 | C21 | C26 | 119.6° | 120.1° |
| C19 | C21 | C22 | 120.0° | 120.1° |
| C3 | C2 | C7 | 119.5° | 119.9° |
| C2 | C3 | C4 | 120.1° | 119.9° |
| C2 | C3 | H1 | 119.9° | 120.1° |
| C2 | C7 | C6 | 120.5° | 120.0° |
| C2 | C7 | H4 | 119.7° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C4 | C3 | H1 | 120.0° | 120.0° |
| C3 | C4 | H2 | 120.0° | 120.0° |
| C7 | C6 | C5 | 119.9° | 120.1° |
| C7 | C6 | H3 | 120.1° | 119.9° |
| C6 | C7 | H4 | 119.8° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.1° |
| C4 | C5 | O8 | 120.3° | 119.9° |
| C5 | C4 | H2 | 120.0° | 120.0° |
| C6 | C5 | O8 | 119.7° | 119.9° |
| C5 | C6 | H3 | 120.0° | 120.0° |
| N13 | N12 | H15 | 126.1° | 125.9° |
| C5 | O8 | H14 | 109.5° | 114.0° |
| C26 | C21 | C22 | 120.4° | 119.8° |
| C21 | C26 | C25 | 119.9° | 120.1° |
| C21 | C26 | H18 | 120.1° | 119.9° |
| C21 | C22 | C23 | 119.9° | 119.8° |
| C21 | C22 | H10 | 120.1° | 120.1° |
| C26 | C25 | C24 | 119.7° | 120.2° |
| C26 | C25 | H7 | 120.1° | 119.9° |
| C25 | C26 | H18 | 120.0° | 120.0° |
| C22 | C23 | C24 | 120.0° | 120.0° |
| C22 | C23 | N1 | 119.0° | 120.0° |
| C23 | C22 | H10 | 120.1° | 120.1° |
| C25 | C24 | C23 | 120.2° | 120.2° |
| C25 | C24 | H6 | 119.9° | 119.9° |
| C24 | C25 | H7 | 120.2° | 119.9° |
| C24 | C23 | N1 | 121.0° | 120.0° |
| C23 | C24 | H6 | 119.9° | 119.9° |
| C23 | N1 | H11 | 109.5° | 120.0° |
| C23 | N1 | H12 | 109.4° | 120.0° |
| H11 | N1 | H12 | 109.5° | 120.0° |
| H16 | N14 | H17 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H9 | 180.0° | 180.0° |
| C17 | C16 | C15 | H8 | 180.0° | 180.0° |
| C16 | C17 | C18 | O27 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.3° |
| C17 | C16 | C15 | C10 | 179.8° | 180.0° |
| C17 | C16 | C15 | C20 | 0.3° | 0.0° |
| C18 | C17 | C16 | C15 | 0.4° | 0.0° |
| C17 | C18 | O27 | C19 | 179.9° | 179.7° |
| C17 | C18 | C19 | C20 | 0.6° | 0.6° |
| C17 | C18 | C19 | C21 | 179.9° | 179.7° |
| C18 | C17 | C16 | H8 | 179.6° | 180.0° |
| C17 | C18 | O27 | H13 | 180.0° | 90.0° |
| C16 | C15 | C10 | C20 | 179.9° | 179.9° |
| C16 | C15 | C10 | C11 | 116.7° | 113.5° |
| C16 | C15 | C10 | C9 | 65.5° | 66.5° |
| C16 | C15 | C20 | C19 | 0.2° | 0.2° |
| C16 | C15 | C20 | H5 | 179.8° | 180.0° |
| C15 | C16 | C17 | H9 | 179.7° | 180.0° |
| O27 | C18 | C19 | C20 | 179.5° | 179.8° |
| O27 | C18 | C19 | C21 | 0.2° | 0.0° |
| O27 | C18 | C17 | H9 | 0.0° | 0.1° |
| C18 | C19 | C20 | C15 | 0.7° | 0.5° |
| C18 | C19 | C20 | C21 | 179.3° | 179.7° |
| C18 | C19 | C21 | C26 | 114.6° | 130.3° |
| C18 | C19 | C21 | C22 | 67.8° | 49.5° |
| C18 | C19 | C20 | H5 | 179.3° | 179.7° |
| C19 | C18 | C17 | H9 | 179.9° | 179.7° |
| C19 | C18 | O27 | H13 | 0.1° | 89.7° |
| C15 | C10 | C11 | N14 | 2.0° | 0.0° |
| C15 | C10 | C11 | C9 | 178.2° | 180.0° |
| C15 | C10 | C11 | N12 | 178.7° | 180.0° |
| C15 | C10 | C9 | C2 | 0.3° | 0.0° |
| C15 | C10 | C9 | N13 | 178.3° | 179.8° |
| C10 | C15 | C20 | C19 | 179.6° | 179.7° |
| C10 | C15 | C20 | H5 | 0.4° | 0.1° |
| C10 | C15 | C16 | H8 | 0.2° | 0.0° |
| C20 | C15 | C10 | C11 | 63.2° | 66.5° |
| C20 | C15 | C10 | C9 | 114.6° | 113.5° |
| C15 | C20 | C19 | H5 | 180.0° | 179.8° |
| C15 | C20 | C19 | C21 | 180.0° | 179.7° |
| C20 | C15 | C16 | H8 | 179.7° | 180.0° |
| N14 | C11 | C10 | N12 | 179.4° | 179.9° |
| N14 | C11 | C10 | C9 | 179.9° | 180.0° |
| N14 | C11 | N12 | N13 | 179.9° | 179.8° |
| N14 | C11 | N12 | H15 | 0.1° | 0.1° |
| C11 | N14 | H16 | H17 | 120.0° | 180.0° |
| C11 | C10 | C9 | C2 | 178.4° | 180.0° |
| C11 | C10 | C9 | N13 | 0.2° | 0.2° |
| C10 | C11 | N12 | N13 | 0.6° | 0.3° |
| C10 | C11 | N12 | H15 | 179.4° | 180.0° |
| C10 | C11 | N14 | H16 | 180.0° | 0.1° |
| C10 | C11 | N14 | H17 | 60.0° | 180.0° |
| C9 | C10 | C11 | N12 | 0.5° | 0.0° |
| C10 | C9 | C2 | N13 | 178.4° | 179.7° |
| C10 | C9 | C2 | C3 | 17.0° | 41.4° |
| C10 | C9 | C2 | C7 | 165.7° | 138.9° |
| C10 | C9 | N13 | N12 | 0.1° | 0.4° |
| C11 | N12 | N13 | C9 | 0.4° | 0.4° |
| C11 | N12 | N13 | H15 | 180.0° | 179.7° |
| N12 | C11 | N14 | H16 | 0.8° | 180.0° |
| N12 | C11 | N14 | H17 | 119.3° | 0.0° |
| C9 | C2 | C3 | C7 | 177.3° | 179.7° |
| C9 | C2 | C3 | C4 | 178.4° | 179.8° |
| C9 | C2 | C7 | C6 | 178.5° | 179.7° |
| C2 | C9 | N13 | N12 | 178.9° | 179.8° |
| C9 | C2 | C3 | H1 | 1.6° | 0.3° |
| C9 | C2 | C7 | H4 | 1.5° | 0.3° |
| N13 | C9 | C2 | C3 | 161.5° | 138.9° |
| N13 | C9 | C2 | C7 | 15.9° | 40.8° |
| C9 | N13 | N12 | H15 | 179.6° | 179.8° |
| C20 | C19 | C21 | C26 | 66.1° | 49.9° |
| C20 | C19 | C21 | C22 | 111.5° | 130.3° |
| C19 | C21 | C26 | C22 | 177.7° | 179.8° |
| C19 | C21 | C26 | C25 | 178.9° | 179.7° |
| C19 | C21 | C22 | C23 | 178.6° | 179.7° |
| C21 | C19 | C20 | H5 | 0.0° | 0.0° |
| C19 | C21 | C22 | H10 | 1.4° | 0.3° |
| C19 | C21 | C26 | H18 | 1.2° | 0.2° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C3 | C2 | C7 | C6 | 1.0° | 0.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | H2 | 179.5° | 180.0° |
| C3 | C2 | C7 | H4 | 179.0° | 180.0° |
| C7 | C2 | C3 | C4 | 1.0° | 0.0° |
| C2 | C7 | C6 | H4 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 0.5° | 0.0° |
| C7 | C2 | C3 | H1 | 179.0° | 180.0° |
| C2 | C7 | C6 | H3 | 179.5° | 179.9° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | O8 | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | O8 | 179.9° | 180.0° |
| C4 | C5 | C6 | O8 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 179.5° | 180.0° |
| C4 | C5 | C6 | H3 | 179.9° | 179.9° |
| C4 | C5 | O8 | H14 | 180.0° | 89.9° |
| C6 | C5 | C4 | H2 | 179.9° | 179.9° |
| C5 | C6 | C7 | H4 | 179.6° | 180.0° |
| C6 | C5 | O8 | H14 | 0.0° | 90.0° |
| O8 | C5 | C4 | H2 | 0.1° | 0.0° |
| O8 | C5 | C6 | H3 | 0.1° | 0.1° |
| C21 | C26 | C25 | H18 | 180.0° | 179.9° |
| C26 | C21 | C22 | C23 | 1.0° | 0.1° |
| C21 | C26 | C25 | C24 | 1.1° | 0.2° |
| C21 | C26 | C25 | H7 | 178.9° | 180.0° |
| C26 | C21 | C22 | H10 | 179.0° | 179.9° |
| C22 | C21 | C26 | C25 | 1.2° | 0.1° |
| C21 | C22 | C23 | H10 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.6° | 0.0° |
| C21 | C22 | C23 | N1 | 180.0° | 180.0° |
| C22 | C21 | C26 | H18 | 178.8° | 180.0° |
| C26 | C25 | C24 | H7 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 0.7° | 0.1° |
| C26 | C25 | C24 | H6 | 179.3° | 180.0° |
| C22 | C23 | C24 | C25 | 0.5° | 0.1° |
| C22 | C23 | C24 | N1 | 179.4° | 180.0° |
| C22 | C23 | C24 | H6 | 179.5° | 179.9° |
| C22 | C23 | N1 | H11 | 180.0° | 0.0° |
| C22 | C23 | N1 | H12 | 60.0° | 180.0° |
| C25 | C24 | C23 | H6 | 180.0° | 179.9° |
| C25 | C24 | C23 | N1 | 179.9° | 179.9° |
| C24 | C25 | C26 | H18 | 179.0° | 180.0° |
| C23 | C24 | C25 | H7 | 179.3° | 180.0° |
| C24 | C23 | C22 | H10 | 179.4° | 180.0° |
| C24 | C23 | N1 | H11 | 0.6° | 180.0° |
| C24 | C23 | N1 | H12 | 120.6° | 0.0° |
| N1 | C23 | C24 | H6 | 0.1° | 0.1° |
| N1 | C23 | C22 | H10 | 0.0° | 0.0° |
| C23 | N1 | H11 | H12 | 120.0° | 180.0° |
| H1 | C3 | C4 | H2 | 0.5° | 0.1° |
| H3 | C6 | C7 | H4 | 0.5° | 0.1° |
| H6 | C24 | C25 | H7 | 0.7° | 0.1° |
| H7 | C25 | C26 | H18 | 1.0° | 0.1° |
| H8 | C16 | C17 | H9 | 0.3° | 0.0° |
