MVS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O02 | sing | 1.43Å | 1.41Å | |
| O02 | C11 | sing | 1.36Å | 1.34Å | |
| O03 | C14 | sing | 1.43Å | 1.43Å | |
| O03 | C13 | sing | 1.36Å | 1.37Å | |
| C11 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C09 | sing | 1.39Å | 1.42Å | Aromatic |
| O01 | C09 | sing | 1.36Å | 1.37Å | |
| O01 | C10 | sing | 1.43Å | 1.45Å | |
| C13 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C07 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.43Å | Aromatic |
| C07 | N02 | sing | 1.40Å | 1.45Å | |
| C16 | C17 | doub | 1.39Å | 1.43Å | Aromatic |
| C16 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| N02 | C06 | sing | 1.39Å | 1.41Å | |
| C17 | N03 | sing | 1.31Å | 1.33Å | Aromatic |
| C06 | C05 | doub | 1.42Å | 1.45Å | Aromatic |
| N03 | C18 | doub | 1.34Å | 1.38Å | Aromatic |
| C05 | C18 | sing | 1.42Å | 1.42Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.44Å | Aromatic |
| C04 | C03 | doub | 1.36Å | 1.38Å | Aromatic |
| C19 | C02 | doub | 1.38Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.41Å | 1.42Å | Aromatic |
| C02 | C01 | sing | 1.43Å | 1.46Å | |
| C01 | N01 | trip | 1.14Å | 1.16Å | |
| C10 | H05 | sing | 1.09Å | 1.10Å | |
| C10 | H06 | sing | 1.09Å | 1.10Å | |
| C10 | H07 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C03 | H01 | sing | 1.08Å | 1.08Å | |
| C04 | H02 | sing | 1.08Å | 1.08Å | |
| C08 | H04 | sing | 1.08Å | 1.08Å | |
| C12 | H09 | sing | 1.09Å | 1.10Å | |
| C12 | H08 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| N02 | H03 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O02 | C11 | 115.2° | 117.0° |
| O02 | C12 | H09 | 109.5° | 109.5° |
| O02 | C12 | H08 | 109.5° | 109.5° |
| O02 | C12 | H10 | 109.5° | 109.5° |
| O02 | C11 | C13 | 120.1° | 120.0° |
| O02 | C11 | C09 | 120.7° | 120.0° |
| C14 | O03 | C13 | 119.3° | 117.0° |
| O03 | C14 | H13 | 109.5° | 109.4° |
| O03 | C14 | H11 | 109.5° | 109.5° |
| O03 | C14 | H12 | 109.5° | 109.4° |
| O03 | C13 | C11 | 119.6° | 120.1° |
| O03 | C13 | C15 | 120.4° | 120.0° |
| C13 | C11 | C09 | 119.2° | 120.0° |
| C11 | C13 | C15 | 120.0° | 120.0° |
| C11 | C09 | O01 | 119.7° | 120.0° |
| C11 | C09 | C08 | 120.0° | 120.0° |
| C09 | O01 | C10 | 121.5° | 117.0° |
| O01 | C09 | C08 | 120.4° | 120.1° |
| O01 | C10 | H05 | 109.5° | 109.5° |
| O01 | C10 | H06 | 109.5° | 109.5° |
| O01 | C10 | H07 | 109.5° | 109.4° |
| C13 | C15 | C07 | 121.6° | 120.0° |
| C13 | C15 | H14 | 119.2° | 120.0° |
| C09 | C08 | C07 | 121.9° | 120.0° |
| C09 | C08 | H04 | 119.0° | 120.0° |
| C15 | C07 | C08 | 117.3° | 120.0° |
| C15 | C07 | N02 | 121.0° | 120.0° |
| C07 | C15 | H14 | 119.2° | 120.0° |
| C08 | C07 | N02 | 121.7° | 120.0° |
| C07 | C08 | H04 | 119.0° | 120.0° |
| C07 | N02 | C06 | 126.0° | 120.0° |
| C07 | N02 | H03 | 117.0° | 120.0° |
| C17 | C16 | C06 | 120.4° | 119.7° |
| C16 | C17 | N03 | 124.3° | 121.8° |
| C16 | C17 | H16 | 117.9° | 119.1° |
| C17 | C16 | H15 | 119.8° | 120.1° |
| C16 | C06 | N02 | 120.7° | 121.0° |
| C16 | C06 | C05 | 115.7° | 118.0° |
| C06 | C16 | H15 | 119.8° | 120.2° |
| N02 | C06 | C05 | 123.6° | 121.0° |
| C06 | N02 | H03 | 117.0° | 120.0° |
| C17 | N03 | C18 | 117.4° | 121.7° |
| N03 | C17 | H16 | 117.8° | 119.1° |
| C06 | C05 | C18 | 120.6° | 118.8° |
| C06 | C05 | C04 | 122.8° | 121.2° |
| N03 | C18 | C05 | 121.6° | 120.0° |
| N03 | C18 | C19 | 118.9° | 120.8° |
| C18 | C05 | C04 | 116.5° | 120.0° |
| C05 | C18 | C19 | 119.5° | 119.2° |
| C05 | C04 | C03 | 122.9° | 120.1° |
| C05 | C04 | H02 | 118.6° | 120.0° |
| C18 | C19 | C02 | 123.0° | 119.6° |
| C18 | C19 | H17 | 118.5° | 120.2° |
| C04 | C03 | C02 | 122.0° | 120.7° |
| C04 | C03 | H01 | 119.0° | 119.7° |
| C03 | C04 | H02 | 118.6° | 120.0° |
| C19 | C02 | C03 | 116.0° | 120.5° |
| C19 | C02 | C01 | 123.0° | 119.8° |
| C02 | C19 | H17 | 118.5° | 120.2° |
| C03 | C02 | C01 | 121.0° | 119.7° |
| C02 | C03 | H01 | 119.0° | 119.6° |
| C02 | C01 | N01 | 179.2° | 180.0° |
| H05 | C10 | H06 | 109.4° | 109.5° |
| H05 | C10 | H07 | 109.5° | 109.5° |
| H06 | C10 | H07 | 109.5° | 109.4° |
| H09 | C12 | H08 | 109.4° | 109.4° |
| H09 | C12 | H10 | 109.5° | 109.5° |
| H08 | C12 | H10 | 109.5° | 109.4° |
| H13 | C14 | H11 | 109.4° | 109.5° |
| H13 | C14 | H12 | 109.5° | 109.4° |
| H11 | C14 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | O02 | C11 | C13 | 94.1° | 89.9° |
| C12 | O02 | C11 | C09 | 86.8° | 90.1° |
| O02 | C12 | H09 | H08 | 120.0° | 120.0° |
| O02 | C12 | H09 | H10 | 120.0° | 120.1° |
| O02 | C12 | H08 | H10 | 120.0° | 120.0° |
| O02 | C11 | C13 | O03 | 0.8° | 0.3° |
| O02 | C11 | C13 | C09 | 179.2° | 180.0° |
| O02 | C11 | C09 | O01 | 0.8° | 0.0° |
| O02 | C11 | C13 | C15 | 179.5° | 180.0° |
| O02 | C11 | C09 | C08 | 179.5° | 179.9° |
| C11 | O02 | C12 | H09 | 180.0° | 59.9° |
| C11 | O02 | C12 | H08 | 60.0° | 60.1° |
| C11 | O02 | C12 | H10 | 60.0° | 180.0° |
| C14 | O03 | C13 | C11 | 175.9° | 179.7° |
| C14 | O03 | C13 | C15 | 5.4° | 0.0° |
| O03 | C14 | H13 | H11 | 120.0° | 120.0° |
| O03 | C14 | H13 | H12 | 120.0° | 119.9° |
| O03 | C14 | H11 | H12 | 120.0° | 120.0° |
| O03 | C13 | C11 | C15 | 178.7° | 179.7° |
| O03 | C13 | C11 | C09 | 180.0° | 179.7° |
| O03 | C13 | C15 | C07 | 179.2° | 179.7° |
| O03 | C13 | C15 | H14 | 0.8° | 0.3° |
| C13 | O03 | C14 | H13 | 180.0° | 179.9° |
| C13 | O03 | C14 | H11 | 60.0° | 60.0° |
| C13 | O03 | C14 | H12 | 60.0° | 60.0° |
| C13 | C11 | C09 | O01 | 180.0° | 180.0° |
| C13 | C11 | C09 | C08 | 1.3° | 0.1° |
| C11 | C13 | C15 | C07 | 0.5° | 0.1° |
| C11 | C13 | C15 | H14 | 179.5° | 180.0° |
| C11 | C09 | O01 | C08 | 178.7° | 179.9° |
| C11 | C09 | O01 | C10 | 169.4° | 179.9° |
| C09 | C11 | C13 | C15 | 1.3° | 0.0° |
| C11 | C09 | C08 | C07 | 0.6° | 0.1° |
| C11 | C09 | C08 | H04 | 179.4° | 179.9° |
| O01 | C09 | C08 | C07 | 179.3° | 180.0° |
| C09 | O01 | C10 | H05 | 180.0° | 180.0° |
| C09 | O01 | C10 | H06 | 60.0° | 60.0° |
| C09 | O01 | C10 | H07 | 60.0° | 60.0° |
| O01 | C09 | C08 | H04 | 0.8° | 0.0° |
| C10 | O01 | C09 | C08 | 11.9° | 0.0° |
| O01 | C10 | H05 | H06 | 120.0° | 120.0° |
| O01 | C10 | H05 | H07 | 120.0° | 119.9° |
| O01 | C10 | H06 | H07 | 120.0° | 119.9° |
| C13 | C15 | C07 | H14 | 180.0° | 179.9° |
| C13 | C15 | C07 | C08 | 0.2° | 0.1° |
| C13 | C15 | C07 | N02 | 179.7° | 179.9° |
| C09 | C08 | C07 | C15 | 0.2° | 0.0° |
| C09 | C08 | C07 | H04 | 180.0° | 180.0° |
| C09 | C08 | C07 | N02 | 179.7° | 180.0° |
| C15 | C07 | C08 | N02 | 179.9° | 180.0° |
| C15 | C07 | N02 | C06 | 133.1° | 41.7° |
| C15 | C07 | C08 | H04 | 179.8° | 180.0° |
| C15 | C07 | N02 | H03 | 46.9° | 138.3° |
| C08 | C07 | N02 | C06 | 46.8° | 138.3° |
| C08 | C07 | C15 | H14 | 179.8° | 180.0° |
| C08 | C07 | N02 | H03 | 133.2° | 41.7° |
| C07 | N02 | C06 | C16 | 7.4° | 7.6° |
| C07 | N02 | C06 | H03 | 180.0° | 180.0° |
| C07 | N02 | C06 | C05 | 172.9° | 172.7° |
| N02 | C07 | C15 | H14 | 0.3° | 0.0° |
| N02 | C07 | C08 | H04 | 0.3° | 0.0° |
| C17 | C16 | C06 | H15 | 180.0° | 179.9° |
| C17 | C16 | C06 | N02 | 179.4° | 179.7° |
| C16 | C17 | N03 | H16 | 180.0° | 179.7° |
| C17 | C16 | C06 | C05 | 0.3° | 0.0° |
| C16 | C17 | N03 | C18 | 1.7° | 0.3° |
| C16 | C06 | N02 | C05 | 179.8° | 179.7° |
| C06 | C16 | C17 | N03 | 1.4° | 0.0° |
| C16 | C06 | C05 | C18 | 0.4° | 0.2° |
| C16 | C06 | C05 | C04 | 179.0° | 179.7° |
| C06 | C16 | C17 | H16 | 178.6° | 179.8° |
| C16 | C06 | N02 | H03 | 172.6° | 172.4° |
| N02 | C06 | C05 | C18 | 179.9° | 179.9° |
| N02 | C06 | C05 | C04 | 1.3° | 0.0° |
| N02 | C06 | C16 | H15 | 0.5° | 0.4° |
| C17 | N03 | C18 | C05 | 1.0° | 0.5° |
| C17 | N03 | C18 | C19 | 178.7° | 180.0° |
| N03 | C17 | C16 | H15 | 178.6° | 179.9° |
| C06 | C05 | C18 | N03 | 0.1° | 0.5° |
| C06 | C05 | C18 | C04 | 178.7° | 180.0° |
| C06 | C05 | C18 | C19 | 179.7° | 180.0° |
| C06 | C05 | C04 | C03 | 179.7° | 180.0° |
| C06 | C05 | C04 | H02 | 0.3° | 0.0° |
| C05 | C06 | C16 | H15 | 179.7° | 179.9° |
| C05 | C06 | N02 | H03 | 7.1° | 7.3° |
| N03 | C18 | C05 | C19 | 179.7° | 179.6° |
| N03 | C18 | C05 | C04 | 178.8° | 179.5° |
| N03 | C18 | C19 | C02 | 179.0° | 179.5° |
| C18 | N03 | C17 | H16 | 178.3° | 180.0° |
| N03 | C18 | C19 | H17 | 1.0° | 0.5° |
| C18 | C05 | C04 | C03 | 1.1° | 0.0° |
| C05 | C18 | C19 | C02 | 1.3° | 0.0° |
| C18 | C05 | C04 | H02 | 178.9° | 179.9° |
| C05 | C18 | C19 | H17 | 178.7° | 180.0° |
| C04 | C05 | C18 | C19 | 1.6° | 0.1° |
| C05 | C04 | C03 | H02 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C05 | C04 | C03 | H01 | 179.8° | 180.0° |
| C18 | C19 | C02 | H17 | 180.0° | 180.0° |
| C18 | C19 | C02 | C03 | 0.4° | 0.0° |
| C18 | C19 | C02 | C01 | 179.0° | 180.0° |
| C04 | C03 | C02 | C19 | 0.2° | 0.0° |
| C04 | C03 | C02 | H01 | 180.0° | 179.9° |
| C04 | C03 | C02 | C01 | 179.6° | 180.0° |
| C19 | C02 | C03 | C01 | 179.5° | 180.0° |
| C19 | C02 | C01 | N01 | 2.7° | 62.2° |
| C19 | C02 | C03 | H01 | 179.8° | 180.0° |
| C03 | C02 | C01 | N01 | 177.8° | 117.8° |
| C02 | C03 | C04 | H02 | 179.8° | 180.0° |
| C03 | C02 | C19 | H17 | 179.6° | 180.0° |
| C01 | C02 | C03 | H01 | 0.4° | 0.1° |
| C01 | C02 | C19 | H17 | 1.0° | 0.0° |
| H05 | C10 | H06 | H07 | 120.0° | 120.1° |
| H16 | C17 | C16 | H15 | 1.4° | 0.3° |
| H01 | C03 | C04 | H02 | 0.2° | 0.1° |
| H09 | C12 | H08 | H10 | 120.0° | 119.9° |
| H13 | C14 | H11 | H12 | 120.0° | 120.0° |
