MS0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | O1 | sing | 1.34Å | 1.38Å | Aromatic |
| C2 | O1 | sing | 1.35Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.36Å | Aromatic |
| C2 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.47Å | 1.49Å | Aromatic |
| C14 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.34Å | 1.35Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| O12 | C10 | doub | 1.21Å | 1.37Å | |
| O11 | C10 | sing | 1.34Å | 1.22Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| C14 | C16 | sing | 1.37Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | O21 | sing | 1.36Å | 1.41Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O21 | C22 | sing | 1.43Å | 1.42Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | O1 | C2 | 100.0° | 110.9° |
| O1 | C5 | C4 | 115.9° | 110.2° |
| O1 | C5 | H5 | 122.0° | 124.9° |
| O1 | C2 | C3 | 116.1° | 107.3° |
| O1 | C2 | C19 | 123.7° | 133.4° |
| C3 | C2 | C19 | 120.2° | 119.3° |
| C2 | C3 | C4 | 102.3° | 105.5° |
| C2 | C3 | C14 | 123.2° | 120.2° |
| C2 | C19 | C18 | 119.7° | 119.7° |
| C2 | C19 | H19 | 120.2° | 120.2° |
| C4 | C3 | C14 | 134.5° | 134.3° |
| C3 | C4 | C7 | 126.5° | 126.9° |
| C3 | C4 | C5 | 105.6° | 106.2° |
| C3 | C14 | C16 | 117.2° | 119.8° |
| C3 | C14 | H14 | 121.4° | 120.1° |
| C7 | C4 | C5 | 127.9° | 126.9° |
| C4 | C7 | C10 | 108.6° | 109.4° |
| C4 | C7 | H7 | 109.8° | 109.5° |
| C4 | C7 | H7A | 109.8° | 109.5° |
| C4 | C5 | H5 | 122.1° | 124.9° |
| C10 | C7 | H7 | 109.8° | 109.4° |
| C10 | C7 | H7A | 109.8° | 109.5° |
| C7 | C10 | O12 | 117.0° | 120.0° |
| C7 | C10 | O11 | 121.1° | 120.0° |
| H7 | C7 | H7A | 109.1° | 109.5° |
| O12 | C10 | O11 | 121.9° | 120.0° |
| C10 | O11 | HO11 | 109.5° | 117.0° |
| C16 | C14 | H14 | 121.4° | 120.1° |
| C14 | C16 | C18 | 120.3° | 120.4° |
| C14 | C16 | H16 | 119.9° | 119.8° |
| C18 | C16 | H16 | 119.9° | 119.8° |
| C16 | C18 | C19 | 119.5° | 120.6° |
| C16 | C18 | O21 | 121.9° | 119.7° |
| C19 | C18 | O21 | 118.6° | 119.7° |
| C18 | C19 | H19 | 120.2° | 120.1° |
| C18 | O21 | C22 | 118.4° | 117.0° |
| O21 | C22 | H22 | 109.5° | 109.5° |
| O21 | C22 | H22A | 109.5° | 109.4° |
| O21 | C22 | H22B | 109.4° | 109.4° |
| H22 | C22 | H22A | 109.5° | 109.5° |
| H22 | C22 | H22B | 109.5° | 109.6° |
| H22A | C22 | H22B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | O1 | C2 | C3 | 1.8° | 0.0° |
| C5 | O1 | C2 | C19 | 178.7° | 179.9° |
| O1 | C5 | C4 | C3 | 1.2° | 0.0° |
| O1 | C5 | C4 | C7 | 179.4° | 180.0° |
| O1 | C5 | C4 | H5 | 180.0° | 179.9° |
| O1 | C2 | C3 | C19 | 179.5° | 179.9° |
| O1 | C2 | C3 | C4 | 1.2° | 0.0° |
| O1 | C2 | C3 | C14 | 178.8° | 179.9° |
| C2 | O1 | C5 | C4 | 1.8° | 0.0° |
| C2 | O1 | C5 | H5 | 178.2° | 179.9° |
| O1 | C2 | C19 | C18 | 179.2° | 179.9° |
| O1 | C2 | C19 | H19 | 0.8° | 0.1° |
| C2 | C3 | C4 | C14 | 179.9° | 179.9° |
| C2 | C3 | C4 | C7 | 179.4° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C14 | C16 | 0.1° | 0.0° |
| C2 | C3 | C14 | H14 | 179.9° | 180.0° |
| C3 | C2 | C19 | C18 | 0.3° | 0.0° |
| C3 | C2 | C19 | H19 | 179.7° | 180.0° |
| C19 | C2 | C3 | C4 | 179.3° | 179.9° |
| C19 | C2 | C3 | C14 | 0.7° | 0.0° |
| C2 | C19 | C18 | C16 | 0.9° | 0.1° |
| C2 | C19 | C18 | H19 | 180.0° | 180.0° |
| C2 | C19 | C18 | O21 | 177.9° | 180.0° |
| C3 | C4 | C7 | C5 | 179.3° | 179.9° |
| C3 | C4 | C5 | H5 | 178.8° | 179.9° |
| C3 | C4 | C7 | C10 | 68.9° | 85.0° |
| C3 | C4 | C7 | H7 | 51.1° | 155.0° |
| C3 | C4 | C7 | H7A | 171.0° | 34.9° |
| C4 | C3 | C14 | C16 | 180.0° | 179.9° |
| C4 | C3 | C14 | H14 | 0.0° | 0.1° |
| C14 | C3 | C4 | C7 | 0.6° | 0.1° |
| C14 | C3 | C4 | C5 | 180.0° | 179.9° |
| C3 | C14 | C16 | H14 | 180.0° | 180.0° |
| C3 | C14 | C16 | C18 | 1.3° | 0.0° |
| C3 | C14 | C16 | H16 | 178.8° | 180.0° |
| C7 | C4 | C5 | H5 | 0.5° | 0.0° |
| C4 | C7 | C10 | H7 | 120.0° | 120.0° |
| C4 | C7 | C10 | H7A | 120.0° | 120.0° |
| C4 | C7 | H7 | H7A | 120.3° | 120.1° |
| C4 | C7 | C10 | O12 | 62.1° | 0.1° |
| C4 | C7 | C10 | O11 | 118.0° | 180.0° |
| C5 | C4 | C7 | C10 | 110.3° | 95.0° |
| C5 | C4 | C7 | H7 | 129.7° | 24.9° |
| C5 | C4 | C7 | H7A | 9.7° | 145.0° |
| C10 | C7 | H7 | H7A | 120.4° | 120.0° |
| C7 | C10 | O12 | O11 | 179.9° | 180.0° |
| C7 | C10 | O11 | HO11 | 179.9° | 180.0° |
| H7 | C7 | C10 | O12 | 177.9° | 120.0° |
| H7 | C7 | C10 | O11 | 2.0° | 60.0° |
| H7A | C7 | C10 | O12 | 57.9° | 120.0° |
| H7A | C7 | C10 | O11 | 122.0° | 60.0° |
| O12 | C10 | O11 | HO11 | 0.0° | 0.1° |
| C14 | C16 | C18 | H16 | 180.0° | 180.0° |
| C14 | C16 | C18 | C19 | 1.6° | 0.1° |
| C14 | C16 | C18 | O21 | 177.0° | 180.0° |
| H14 | C14 | C16 | C18 | 178.7° | 180.0° |
| H14 | C14 | C16 | H16 | 1.2° | 0.0° |
| C16 | C18 | C19 | O21 | 178.7° | 180.0° |
| C16 | C18 | C19 | H19 | 179.1° | 180.0° |
| C16 | C18 | O21 | C22 | 3.3° | 0.0° |
| H16 | C16 | C18 | C19 | 178.4° | 180.0° |
| H16 | C16 | C18 | O21 | 2.9° | 0.0° |
| C19 | C18 | O21 | C22 | 178.0° | 180.0° |
| O21 | C18 | C19 | H19 | 2.1° | 0.0° |
| C18 | O21 | C22 | H22 | 180.0° | 59.9° |
| C18 | O21 | C22 | H22A | 60.0° | 60.0° |
| C18 | O21 | C22 | H22B | 60.0° | 180.0° |
| O21 | C22 | H22 | H22A | 120.0° | 119.9° |
| O21 | C22 | H22 | H22B | 120.0° | 120.0° |
| O21 | C22 | H22A | H22B | 120.0° | 119.9° |
| H22 | C22 | H22A | H22B | 120.0° | 120.1° |
