968
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C20 | sing | 1.35Å | 1.23Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| C20 | O22 | doub | 1.21Å | 1.37Å | |
| C20 | C18 | sing | 1.49Å | 1.56Å | |
| C18 | O23 | doub | 1.21Å | 1.28Å | |
| C18 | N17 | sing | 1.35Å | 1.47Å | |
| N17 | C19 | sing | 1.39Å | 1.49Å | |
| N17 | C13 | sing | 1.39Å | 1.45Å | |
| C19 | C24 | doub | 1.39Å | 1.49Å | Aromatic |
| C19 | C28 | sing | 1.40Å | 1.51Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.44Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | doub | 1.39Å | 1.44Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C26 | C27 | sing | 1.38Å | 1.43Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | doub | 1.40Å | 1.50Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C33 | sing | 1.47Å | 1.51Å | |
| C33 | O34 | doub | 1.22Å | 1.38Å | |
| C33 | O35 | sing | 1.35Å | 1.20Å | |
| O35 | H35 | sing | 0.97Å | 0.95Å | |
| C13 | C12 | doub | 1.38Å | 1.46Å | Aromatic |
| C13 | C4 | sing | 1.41Å | 1.48Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.46Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C11 | C10 | doub | 1.36Å | 1.44Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C10 | C3 | sing | 1.41Å | 1.47Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C3 | C2 | doub | 1.41Å | 1.45Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.48Å | Aromatic |
| C2 | C1 | sing | 1.36Å | 1.47Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C1 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C6 | O36 | sing | 1.36Å | 1.40Å | |
| C6 | C5 | sing | 1.37Å | 1.44Å | Aromatic |
| O36 | H36 | sing | 0.97Å | 0.95Å | |
| C5 | C4 | doub | 1.40Å | 1.46Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | O21 | H21 | 121.4° | 120.0° |
| O21 | C20 | O22 | 121.4° | 120.0° |
| O21 | C20 | C18 | 124.8° | 120.0° |
| O22 | C20 | C18 | 113.8° | 120.0° |
| C20 | C18 | O23 | 111.6° | 120.0° |
| C20 | C18 | N17 | 121.1° | 120.0° |
| O23 | C18 | N17 | 106.0° | 120.0° |
| C18 | N17 | C19 | 120.8° | 119.9° |
| C18 | N17 | C13 | 119.0° | 120.0° |
| C19 | N17 | C13 | 120.2° | 120.0° |
| N17 | C19 | C24 | 116.9° | 120.2° |
| N17 | C19 | C28 | 128.0° | 120.2° |
| N17 | C13 | C12 | 120.3° | 120.3° |
| N17 | C13 | C4 | 122.6° | 120.3° |
| C24 | C19 | C28 | 115.1° | 119.6° |
| C19 | C24 | C25 | 124.0° | 120.1° |
| C19 | C24 | H24 | 119.6° | 119.9° |
| C19 | C28 | C27 | 118.9° | 119.6° |
| C19 | C28 | C33 | 126.8° | 120.2° |
| C25 | C24 | H24 | 116.4° | 120.0° |
| C24 | C25 | C26 | 120.1° | 120.4° |
| C24 | C25 | H25 | 120.2° | 119.8° |
| C26 | C25 | H25 | 119.7° | 119.8° |
| C25 | C26 | C27 | 119.5° | 120.4° |
| C25 | C26 | H26 | 120.6° | 119.8° |
| C27 | C26 | H26 | 119.9° | 119.8° |
| C26 | C27 | C28 | 122.4° | 119.9° |
| C26 | C27 | H27 | 116.1° | 120.1° |
| C28 | C27 | H27 | 121.5° | 120.1° |
| C27 | C28 | C33 | 114.2° | 120.2° |
| C28 | C33 | O34 | 116.3° | 120.0° |
| C28 | C33 | O35 | 122.7° | 120.0° |
| O34 | C33 | O35 | 121.0° | 120.0° |
| C33 | O35 | H35 | 122.7° | 120.1° |
| C12 | C13 | C4 | 117.1° | 119.4° |
| C13 | C12 | C11 | 122.7° | 120.7° |
| C13 | C12 | H12 | 118.7° | 119.7° |
| C13 | C4 | C3 | 120.3° | 119.3° |
| C13 | C4 | C5 | 121.8° | 121.2° |
| C11 | C12 | H12 | 118.6° | 119.6° |
| C12 | C11 | C10 | 120.4° | 121.1° |
| C12 | C11 | H11 | 120.2° | 119.4° |
| C10 | C11 | H11 | 119.4° | 119.5° |
| C11 | C10 | C3 | 118.7° | 120.0° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C3 | C10 | H10 | 121.4° | 120.0° |
| C10 | C3 | C2 | 119.4° | 121.1° |
| C10 | C3 | C4 | 120.9° | 119.5° |
| C2 | C3 | C4 | 119.7° | 119.4° |
| C3 | C2 | C1 | 120.6° | 119.7° |
| C3 | C2 | H2 | 118.9° | 120.1° |
| C3 | C4 | C5 | 117.9° | 119.5° |
| C1 | C2 | H2 | 120.5° | 120.2° |
| C2 | C1 | C6 | 119.9° | 120.9° |
| C2 | C1 | H1 | 121.2° | 119.5° |
| C6 | C1 | H1 | 118.9° | 119.6° |
| C1 | C6 | O36 | 120.8° | 119.5° |
| C1 | C6 | C5 | 119.6° | 120.8° |
| O36 | C6 | C5 | 119.6° | 119.6° |
| C6 | O36 | H36 | 120.8° | 106.9° |
| C6 | C5 | C4 | 122.3° | 119.7° |
| C6 | C5 | H5 | 118.0° | 120.2° |
| C4 | C5 | H5 | 119.8° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C20 | O22 | C18 | 179.0° | 179.9° |
| O21 | C20 | C18 | O23 | 144.4° | 0.1° |
| O21 | C20 | C18 | N17 | 89.8° | 180.0° |
| H21 | O21 | C20 | O22 | 180.0° | 0.0° |
| H21 | O21 | C20 | C18 | 1.1° | 179.9° |
| O22 | C20 | C18 | O23 | 36.6° | 180.0° |
| O22 | C20 | C18 | N17 | 89.2° | 0.1° |
| C20 | C18 | O23 | N17 | 133.7° | 179.9° |
| C20 | C18 | N17 | C19 | 180.0° | 179.9° |
| C20 | C18 | N17 | C13 | 0.7° | 0.1° |
| O23 | C18 | N17 | C19 | 51.7° | 0.1° |
| O23 | C18 | N17 | C13 | 129.1° | 179.9° |
| C18 | N17 | C19 | C13 | 179.2° | 180.0° |
| C18 | N17 | C19 | C24 | 139.6° | 98.0° |
| C18 | N17 | C19 | C28 | 40.7° | 82.3° |
| C18 | N17 | C13 | C12 | 79.8° | 95.8° |
| C18 | N17 | C13 | C4 | 100.2° | 84.1° |
| N17 | C19 | C24 | C28 | 179.8° | 179.7° |
| N17 | C19 | C24 | C25 | 179.9° | 180.0° |
| N17 | C19 | C24 | H24 | 0.1° | 0.1° |
| N17 | C19 | C28 | C27 | 179.9° | 179.7° |
| N17 | C19 | C28 | C33 | 0.1° | 0.3° |
| C19 | N17 | C13 | C12 | 100.9° | 84.2° |
| C19 | N17 | C13 | C4 | 79.0° | 95.9° |
| C13 | N17 | C19 | C24 | 41.2° | 82.0° |
| C13 | N17 | C19 | C28 | 138.5° | 97.7° |
| N17 | C13 | C12 | C4 | 179.9° | 179.9° |
| N17 | C13 | C12 | C11 | 180.0° | 180.0° |
| N17 | C13 | C12 | H12 | 0.0° | 0.1° |
| N17 | C13 | C4 | C3 | 179.7° | 179.9° |
| N17 | C13 | C4 | C5 | 0.0° | 0.2° |
| C19 | C24 | C25 | H24 | 180.0° | 179.9° |
| C19 | C24 | C25 | C26 | 0.1° | 0.0° |
| C19 | C24 | C25 | H25 | 180.0° | 180.0° |
| C24 | C19 | C28 | C27 | 0.1° | 0.6° |
| C24 | C19 | C28 | C33 | 179.8° | 180.0° |
| C28 | C19 | C24 | C25 | 0.1° | 0.3° |
| C28 | C19 | C24 | H24 | 179.9° | 179.7° |
| C19 | C28 | C27 | C26 | 0.0° | 0.6° |
| C19 | C28 | C27 | C33 | 179.9° | 179.4° |
| C19 | C28 | C27 | H27 | 180.0° | 179.7° |
| C19 | C28 | C33 | O34 | 134.7° | 5.6° |
| C19 | C28 | C33 | O35 | 44.4° | 174.5° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.0° | 0.0° |
| C24 | C25 | C26 | H26 | 180.0° | 179.9° |
| H24 | C24 | C25 | C26 | 179.9° | 179.9° |
| H24 | C24 | C25 | H25 | 0.0° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.0° | 0.3° |
| C25 | C26 | C27 | H27 | 180.0° | 179.9° |
| H25 | C25 | C26 | C27 | 180.0° | 180.0° |
| H25 | C25 | C26 | H26 | 0.1° | 0.1° |
| C26 | C27 | C28 | H27 | 180.0° | 179.7° |
| C26 | C27 | C28 | C33 | 179.9° | 180.0° |
| H26 | C26 | C27 | C28 | 179.9° | 179.6° |
| H26 | C26 | C27 | H27 | 0.0° | 0.0° |
| C27 | C28 | C33 | O34 | 45.4° | 173.8° |
| C27 | C28 | C33 | O35 | 135.6° | 6.1° |
| H27 | C27 | C28 | C33 | 0.1° | 0.3° |
| C28 | C33 | O34 | O35 | 179.0° | 180.0° |
| C28 | C33 | O35 | H35 | 180.0° | 180.0° |
| O34 | C33 | O35 | H35 | 1.0° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C13 | C12 | C11 | H11 | 179.8° | 180.0° |
| C12 | C13 | C4 | C3 | 0.2° | 0.1° |
| C12 | C13 | C4 | C5 | 179.9° | 179.7° |
| C4 | C13 | C12 | C11 | 0.0° | 0.1° |
| C4 | C13 | C12 | H12 | 180.0° | 180.0° |
| C13 | C4 | C3 | C10 | 0.4° | 0.1° |
| C13 | C4 | C3 | C2 | 179.5° | 180.0° |
| C13 | C4 | C3 | C5 | 179.7° | 179.8° |
| C13 | C4 | C5 | C6 | 179.6° | 179.8° |
| C13 | C4 | C5 | H5 | 0.3° | 0.1° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C3 | 0.0° | 0.0° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| H12 | C12 | C11 | C10 | 179.8° | 179.9° |
| H12 | C12 | C11 | H11 | 0.2° | 0.0° |
| C11 | C10 | C3 | H10 | 180.0° | 180.0° |
| C11 | C10 | C3 | C2 | 179.6° | 179.9° |
| C11 | C10 | C3 | C4 | 0.2° | 0.0° |
| H11 | C11 | C10 | C3 | 180.0° | 180.0° |
| H11 | C11 | C10 | H10 | 0.1° | 0.0° |
| C10 | C3 | C2 | C4 | 179.8° | 179.9° |
| C10 | C3 | C2 | C1 | 180.0° | 180.0° |
| C10 | C3 | C2 | H2 | 0.0° | 0.1° |
| C10 | C3 | C4 | C5 | 179.9° | 179.8° |
| H10 | C10 | C3 | C2 | 0.4° | 0.1° |
| H10 | C10 | C3 | C4 | 179.8° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.1° | 0.1° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.4° |
| C3 | C4 | C5 | H5 | 179.9° | 179.8° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C2 | C1 | C6 | O36 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.2° |
| H2 | C2 | C1 | C6 | 179.9° | 180.0° |
| H2 | C2 | C1 | H1 | 0.1° | 0.1° |
| C1 | C6 | O36 | C5 | 179.8° | 179.8° |
| C1 | C6 | O36 | H36 | 180.0° | 90.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.4° |
| C1 | C6 | C5 | H5 | 179.8° | 179.7° |
| H1 | C1 | C6 | O36 | 0.1° | 0.0° |
| H1 | C1 | C6 | C5 | 179.7° | 179.8° |
| O36 | C6 | C5 | C4 | 180.0° | 179.8° |
| O36 | C6 | C5 | H5 | 0.1° | 0.1° |
| C5 | C6 | O36 | H36 | 0.2° | 90.2° |
| C6 | C5 | C4 | H5 | 180.0° | 179.8° |
