X59
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | O25 | sing | 1.43Å | 1.42Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| O25 | C16 | sing | 1.36Å | 1.36Å | |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | O20 | sing | 1.36Å | 1.38Å | |
| C19 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| O20 | C21 | sing | 1.43Å | 1.45Å | |
| C15 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N14 | sing | 1.40Å | 1.39Å | |
| C22 | C21 | sing | 1.53Å | 1.50Å | |
| C21 | C23 | sing | 1.53Å | 1.50Å | |
| N14 | C13 | sing | 1.39Å | 1.38Å | |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | N27 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | N11 | sing | 1.32Å | 1.33Å | Aromatic |
| N27 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| N11 | C10 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.48Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.51Å | |
| O1 | C2 | doub | 1.21Å | 1.26Å | |
| C2 | O28 | sing | 1.35Å | 1.25Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N14 | H7 | sing | 0.97Å | 1.00Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| O28 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | O25 | C16 | 117.5° | 117.0° |
| O25 | C26 | H18 | 109.5° | 109.5° |
| O25 | C26 | H19 | 109.5° | 109.5° |
| O25 | C26 | H20 | 109.5° | 109.5° |
| C18 | C17 | C16 | 119.6° | 120.1° |
| C17 | C18 | C19 | 119.9° | 120.1° |
| C18 | C17 | H8 | 120.2° | 120.0° |
| C17 | C18 | H9 | 120.0° | 120.0° |
| C17 | C16 | O25 | 124.5° | 120.0° |
| C17 | C16 | C15 | 120.8° | 120.0° |
| C16 | C17 | H8 | 120.2° | 120.0° |
| C18 | C19 | O20 | 115.3° | 120.0° |
| C18 | C19 | C24 | 120.9° | 120.0° |
| C19 | C18 | H9 | 120.0° | 119.9° |
| O25 | C16 | C15 | 114.7° | 120.0° |
| C16 | C15 | C24 | 119.5° | 119.8° |
| C16 | C15 | N14 | 117.2° | 120.0° |
| O20 | C19 | C24 | 123.7° | 120.0° |
| C19 | O20 | C21 | 119.8° | 117.0° |
| C19 | C24 | C15 | 119.3° | 120.0° |
| C19 | C24 | H17 | 120.4° | 120.0° |
| O20 | C21 | C22 | 104.8° | 109.5° |
| O20 | C21 | C23 | 109.1° | 109.4° |
| O20 | C21 | H10 | 110.5° | 109.5° |
| C24 | C15 | N14 | 123.3° | 120.1° |
| C15 | C24 | H17 | 120.3° | 120.0° |
| C15 | N14 | C13 | 137.3° | 120.0° |
| C15 | N14 | H7 | 111.4° | 120.0° |
| C22 | C21 | C23 | 112.6° | 109.5° |
| C22 | C21 | H10 | 110.0° | 109.5° |
| C21 | C22 | H11 | 109.5° | 109.5° |
| C21 | C22 | H12 | 109.5° | 109.4° |
| C21 | C22 | H13 | 109.4° | 109.5° |
| C23 | C21 | H10 | 109.8° | 109.4° |
| C21 | C23 | H14 | 109.5° | 109.5° |
| C21 | C23 | H15 | 109.5° | 109.5° |
| C21 | C23 | H16 | 109.5° | 109.5° |
| N14 | C13 | C12 | 118.0° | 120.0° |
| N14 | C13 | N27 | 121.3° | 120.0° |
| C13 | N14 | H7 | 111.3° | 120.0° |
| C12 | C13 | N27 | 120.8° | 120.0° |
| C13 | C12 | N11 | 121.6° | 120.1° |
| C13 | C12 | H6 | 119.2° | 119.9° |
| C13 | N27 | C9 | 117.9° | 119.8° |
| C12 | N11 | C10 | 117.0° | 120.2° |
| N11 | C12 | H6 | 119.2° | 120.0° |
| N27 | C9 | C10 | 120.4° | 119.9° |
| N27 | C9 | C8 | 117.1° | 120.1° |
| N11 | C10 | C9 | 122.4° | 120.1° |
| N11 | C10 | H5 | 118.8° | 119.9° |
| C10 | C9 | C8 | 122.5° | 120.0° |
| C9 | C10 | H5 | 118.8° | 120.0° |
| C9 | C8 | C7 | 121.1° | 120.0° |
| C9 | C8 | C5 | 121.0° | 119.9° |
| C8 | C7 | C6 | 121.1° | 120.0° |
| C7 | C8 | C5 | 117.9° | 120.1° |
| C8 | C7 | H4 | 119.4° | 120.0° |
| C7 | C6 | C3 | 120.6° | 119.9° |
| C7 | C6 | H3 | 119.7° | 120.0° |
| C6 | C7 | H4 | 119.4° | 120.0° |
| C8 | C5 | C4 | 121.1° | 120.0° |
| C8 | C5 | H2 | 119.5° | 120.0° |
| C6 | C3 | C4 | 118.6° | 120.0° |
| C6 | C3 | C2 | 120.7° | 120.0° |
| C3 | C6 | H3 | 119.7° | 120.0° |
| C5 | C4 | C3 | 120.6° | 119.9° |
| C5 | C4 | H1 | 119.7° | 120.1° |
| C4 | C5 | H2 | 119.5° | 119.9° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C3 | C4 | H1 | 119.7° | 120.0° |
| C3 | C2 | O1 | 117.6° | 120.0° |
| C3 | C2 | O28 | 117.8° | 120.0° |
| O1 | C2 | O28 | 124.6° | 120.0° |
| C2 | O28 | H21 | 109.5° | 117.0° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H11 | C22 | H13 | 109.5° | 109.4° |
| H12 | C22 | H13 | 109.5° | 109.4° |
| H14 | C23 | H15 | 109.5° | 109.4° |
| H14 | C23 | H16 | 109.5° | 109.4° |
| H15 | C23 | H16 | 109.4° | 109.5° |
| H18 | C26 | H19 | 109.5° | 109.5° |
| H18 | C26 | H20 | 109.4° | 109.5° |
| H19 | C26 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | O25 | C16 | C17 | 0.4° | 0.0° |
| C26 | O25 | C16 | C15 | 179.6° | 180.0° |
| O25 | C26 | H18 | H19 | 120.0° | 120.0° |
| O25 | C26 | H18 | H20 | 120.0° | 120.0° |
| O25 | C26 | H19 | H20 | 120.0° | 120.0° |
| C18 | C17 | C16 | H8 | 180.0° | 180.0° |
| C17 | C18 | C19 | H9 | 180.0° | 179.9° |
| C18 | C17 | C16 | O25 | 179.9° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C17 | C18 | C19 | O20 | 178.5° | 180.0° |
| C17 | C18 | C19 | C24 | 0.1° | 0.1° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | O25 | C15 | 180.0° | 180.0° |
| C17 | C16 | C15 | C24 | 0.1° | 0.0° |
| C17 | C16 | C15 | N14 | 177.7° | 179.7° |
| C16 | C17 | C18 | H9 | 179.9° | 180.0° |
| C18 | C19 | O20 | C24 | 178.6° | 180.0° |
| C18 | C19 | O20 | C21 | 177.8° | 3.2° |
| C18 | C19 | C24 | C15 | 0.1° | 0.0° |
| C19 | C18 | C17 | H8 | 180.0° | 180.0° |
| C18 | C19 | C24 | H17 | 179.9° | 179.8° |
| O25 | C16 | C15 | C24 | 179.9° | 180.0° |
| O25 | C16 | C15 | N14 | 2.3° | 0.3° |
| O25 | C16 | C17 | H8 | 0.0° | 0.0° |
| C16 | O25 | C26 | H18 | 180.0° | 60.0° |
| C16 | O25 | C26 | H19 | 60.0° | 60.0° |
| C16 | O25 | C26 | H20 | 60.0° | 180.0° |
| C16 | C15 | C24 | C19 | 0.1° | 0.0° |
| C16 | C15 | C24 | N14 | 177.6° | 179.7° |
| C16 | C15 | N14 | C13 | 179.6° | 155.0° |
| C16 | C15 | N14 | H7 | 0.4° | 25.0° |
| C15 | C16 | C17 | H8 | 180.0° | 180.0° |
| C16 | C15 | C24 | H17 | 179.9° | 179.7° |
| O20 | C19 | C24 | C15 | 178.4° | 180.0° |
| C19 | O20 | C21 | C22 | 151.8° | 81.3° |
| C19 | O20 | C21 | C23 | 87.5° | 158.7° |
| O20 | C19 | C18 | H9 | 1.5° | 0.0° |
| C19 | O20 | C21 | H10 | 33.4° | 38.7° |
| O20 | C19 | C24 | H17 | 1.6° | 0.3° |
| C24 | C19 | O20 | C21 | 3.6° | 176.8° |
| C19 | C24 | C15 | H17 | 180.0° | 179.7° |
| C19 | C24 | C15 | N14 | 177.5° | 179.7° |
| C24 | C19 | C18 | H9 | 179.9° | 180.0° |
| O20 | C21 | C22 | C23 | 118.4° | 120.0° |
| O20 | C21 | C22 | H10 | 118.8° | 120.0° |
| O20 | C21 | C23 | H10 | 121.3° | 120.0° |
| O20 | C21 | C22 | H11 | 180.0° | 180.0° |
| O20 | C21 | C22 | H12 | 60.0° | 60.0° |
| O20 | C21 | C22 | H13 | 60.0° | 60.0° |
| O20 | C21 | C23 | H14 | 180.0° | 60.0° |
| O20 | C21 | C23 | H15 | 60.0° | 180.0° |
| O20 | C21 | C23 | H16 | 60.0° | 60.0° |
| C24 | C15 | N14 | C13 | 1.9° | 24.7° |
| C24 | C15 | N14 | H7 | 178.1° | 155.3° |
| C15 | N14 | C13 | H7 | 180.0° | 180.0° |
| C15 | N14 | C13 | C12 | 179.5° | 172.8° |
| C15 | N14 | C13 | N27 | 0.7° | 7.6° |
| N14 | C15 | C24 | H17 | 2.5° | 0.0° |
| C22 | C21 | C23 | H10 | 122.9° | 120.1° |
| C21 | C22 | H11 | H12 | 120.0° | 120.0° |
| C21 | C22 | H11 | H13 | 120.0° | 120.1° |
| C21 | C22 | H12 | H13 | 120.0° | 120.0° |
| C22 | C21 | C23 | H14 | 64.1° | 180.0° |
| C22 | C21 | C23 | H15 | 55.9° | 60.0° |
| C22 | C21 | C23 | H16 | 175.9° | 60.0° |
| C23 | C21 | C22 | H11 | 61.5° | 60.0° |
| C23 | C21 | C22 | H12 | 178.4° | 180.0° |
| C23 | C21 | C22 | H13 | 58.4° | 60.0° |
| C21 | C23 | H14 | H15 | 120.0° | 120.0° |
| C21 | C23 | H14 | H16 | 120.0° | 120.0° |
| C21 | C23 | H15 | H16 | 120.0° | 120.0° |
| N14 | C13 | C12 | N27 | 178.8° | 179.7° |
| N14 | C13 | C12 | N11 | 178.7° | 180.0° |
| N14 | C13 | N27 | C9 | 178.7° | 179.7° |
| N14 | C13 | C12 | H6 | 1.3° | 0.0° |
| C13 | C12 | N11 | H6 | 180.0° | 179.9° |
| C12 | C13 | N27 | C9 | 0.1° | 0.6° |
| C13 | C12 | N11 | C10 | 0.1° | 0.1° |
| C12 | C13 | N14 | H7 | 0.4° | 7.2° |
| N27 | C13 | C12 | N11 | 0.2° | 0.4° |
| C13 | N27 | C9 | C10 | 0.0° | 0.6° |
| C13 | N27 | C9 | C8 | 179.3° | 179.7° |
| N27 | C13 | C12 | H6 | 179.9° | 179.7° |
| N27 | C13 | N14 | H7 | 179.2° | 172.5° |
| C12 | N11 | C10 | C9 | 0.0° | 0.1° |
| C12 | N11 | C10 | H5 | 180.0° | 180.0° |
| N27 | C9 | C10 | N11 | 0.0° | 0.3° |
| N27 | C9 | C10 | C8 | 179.3° | 179.7° |
| N27 | C9 | C8 | C7 | 1.0° | 175.3° |
| N27 | C9 | C8 | C5 | 177.9° | 3.9° |
| N27 | C9 | C10 | H5 | 179.9° | 179.8° |
| N11 | C10 | C9 | H5 | 180.0° | 179.9° |
| N11 | C10 | C9 | C8 | 179.4° | 180.0° |
| C10 | N11 | C12 | H6 | 179.9° | 180.0° |
| C10 | C9 | C8 | C7 | 179.6° | 5.0° |
| C10 | C9 | C8 | C5 | 1.5° | 175.8° |
| C9 | C8 | C7 | C5 | 178.9° | 179.2° |
| C9 | C8 | C7 | C6 | 178.9° | 180.0° |
| C9 | C8 | C5 | C4 | 178.9° | 179.7° |
| C9 | C8 | C5 | H2 | 1.2° | 0.3° |
| C9 | C8 | C7 | H4 | 1.1° | 0.8° |
| C8 | C9 | C10 | H5 | 0.6° | 0.1° |
| C8 | C7 | C6 | H4 | 180.0° | 179.2° |
| C8 | C7 | C6 | C3 | 0.1° | 0.6° |
| C7 | C8 | C5 | C4 | 0.1° | 0.5° |
| C7 | C8 | C5 | H2 | 179.9° | 179.5° |
| C8 | C7 | C6 | H3 | 179.9° | 179.5° |
| C6 | C7 | C8 | C5 | 0.0° | 0.8° |
| C7 | C6 | C3 | H3 | 180.0° | 180.0° |
| C7 | C6 | C3 | C4 | 0.1° | 0.0° |
| C7 | C6 | C3 | C2 | 179.4° | 179.7° |
| C8 | C5 | C4 | H2 | 180.0° | 180.0° |
| C8 | C5 | C4 | C3 | 0.1° | 0.0° |
| C8 | C5 | C4 | H1 | 179.9° | 180.0° |
| C5 | C8 | C7 | H4 | 180.0° | 180.0° |
| C6 | C3 | C4 | C5 | 0.0° | 0.3° |
| C6 | C3 | C4 | C2 | 179.5° | 179.7° |
| C6 | C3 | C2 | O1 | 1.9° | 179.8° |
| C6 | C3 | C2 | O28 | 178.1° | 0.0° |
| C6 | C3 | C4 | H1 | 180.0° | 179.8° |
| C3 | C6 | C7 | H4 | 179.9° | 179.8° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 179.5° | 180.0° |
| C4 | C3 | C2 | O1 | 177.6° | 0.1° |
| C4 | C3 | C2 | O28 | 2.4° | 179.7° |
| C3 | C4 | C5 | H2 | 179.9° | 180.0° |
| C4 | C3 | C6 | H3 | 179.9° | 180.0° |
| C3 | C2 | O1 | O28 | 180.0° | 179.8° |
| C2 | C3 | C4 | H1 | 0.5° | 0.1° |
| C2 | C3 | C6 | H3 | 0.6° | 0.2° |
| C3 | C2 | O28 | H21 | 179.9° | 179.7° |
| O1 | C2 | O28 | H21 | 0.0° | 0.1° |
| H1 | C4 | C5 | H2 | 0.1° | 0.0° |
| H3 | C6 | C7 | H4 | 0.1° | 0.3° |
| H8 | C17 | C18 | H9 | 0.0° | 0.0° |
| H10 | C21 | C22 | H11 | 61.2° | 60.0° |
| H10 | C21 | C22 | H12 | 58.8° | 60.0° |
| H10 | C21 | C22 | H13 | 178.8° | 180.0° |
| H10 | C21 | C23 | H14 | 58.7° | 60.0° |
| H10 | C21 | C23 | H15 | 178.8° | 60.0° |
| H10 | C21 | C23 | H16 | 61.3° | 180.0° |
| H11 | C22 | H12 | H13 | 120.0° | 119.9° |
| H14 | C23 | H15 | H16 | 120.0° | 119.9° |
| H18 | C26 | H19 | H20 | 120.0° | 120.0° |
