8CE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C18 | sing | 1.43Å | 1.43Å | |
| O03 | C19 | sing | 1.43Å | 1.43Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | O02 | sing | 1.43Å | 1.43Å | |
| O02 | C08 | sing | 1.43Å | 1.43Å | |
| C08 | C04 | sing | 1.50Å | 1.48Å | |
| C08 | C11 | sing | 1.53Å | 1.53Å | |
| O01 | C11 | sing | 1.43Å | 1.43Å | |
| C03 | C04 | sing | 1.41Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.35Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C22 | sing | 1.53Å | 1.52Å | |
| C02 | N02 | sing | 1.37Å | 1.34Å | Aromatic |
| C22 | N03 | sing | 1.47Å | 1.47Å | |
| C22 | C09 | sing | 1.51Å | 1.49Å | |
| C05 | N03 | sing | 1.40Å | 1.37Å | |
| C05 | C06 | sing | 1.42Å | 1.41Å | Aromatic |
| N02 | C06 | sing | 1.37Å | 1.35Å | Aromatic |
| N02 | C07 | sing | 1.37Å | 1.34Å | Aromatic |
| C06 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C27 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C07 | sing | 1.51Å | 1.51Å | |
| C07 | C10 | doub | 1.35Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| N01 | C10 | sing | 1.34Å | 1.35Å | Aromatic |
| C10 | C21 | sing | 1.51Å | 1.51Å | |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H22 | sing | 1.08Å | 1.08Å | |
| C27 | H23 | sing | 1.08Å | 1.08Å | |
| N03 | H24 | sing | 0.97Å | 1.00Å | |
| O01 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | O03 | C19 | 111.6° | 114.0° |
| O03 | C18 | C17 | 111.9° | 109.5° |
| O03 | C18 | H7 | 108.9° | 109.5° |
| O03 | C18 | H8 | 108.8° | 109.4° |
| O03 | C19 | H9 | 109.5° | 109.4° |
| O03 | C19 | H10 | 109.4° | 109.5° |
| O03 | C19 | H11 | 109.5° | 109.4° |
| C18 | C17 | O02 | 108.7° | 109.5° |
| C18 | C17 | H5 | 109.7° | 109.5° |
| C18 | C17 | H6 | 109.7° | 109.4° |
| C17 | C18 | H7 | 108.8° | 109.5° |
| C17 | C18 | H8 | 108.9° | 109.5° |
| C17 | O02 | C08 | 112.9° | 114.0° |
| O02 | C17 | H5 | 109.7° | 109.5° |
| O02 | C17 | H6 | 109.7° | 109.5° |
| O02 | C08 | C04 | 110.8° | 109.2° |
| O02 | C08 | C11 | 110.0° | 109.2° |
| O02 | C08 | H3 | 109.4° | 109.2° |
| C04 | C08 | C11 | 110.0° | 110.6° |
| C08 | C04 | C03 | 119.7° | 119.0° |
| C08 | C04 | C05 | 120.5° | 121.7° |
| C04 | C08 | H3 | 108.7° | 109.3° |
| C08 | C11 | O01 | 107.6° | 109.5° |
| C08 | C11 | C22 | 110.2° | 108.8° |
| C11 | C08 | H3 | 108.0° | 109.3° |
| C08 | C11 | H4 | 109.4° | 109.6° |
| O01 | C11 | C22 | 109.3° | 109.6° |
| O01 | C11 | H4 | 110.9° | 109.7° |
| C11 | O01 | H25 | 109.5° | 114.0° |
| C04 | C03 | C02 | 119.5° | 120.6° |
| C03 | C04 | C05 | 119.8° | 119.2° |
| C04 | C03 | H2 | 120.2° | 119.7° |
| C03 | C02 | N02 | 120.6° | 120.7° |
| C03 | C02 | H1 | 119.7° | 119.6° |
| C02 | C03 | H2 | 120.2° | 119.7° |
| C04 | C05 | N03 | 120.0° | 121.2° |
| C04 | C05 | C06 | 118.2° | 119.5° |
| C11 | C22 | N03 | 105.7° | 107.7° |
| C11 | C22 | C09 | 118.0° | 109.8° |
| C22 | C11 | H4 | 109.5° | 109.6° |
| C11 | C22 | H18 | 108.2° | 109.8° |
| C02 | N02 | C06 | 121.1° | 120.4° |
| C02 | N02 | C07 | 130.5° | 132.6° |
| N02 | C02 | H1 | 119.7° | 119.7° |
| N03 | C22 | C09 | 107.2° | 109.8° |
| C22 | N03 | C05 | 123.4° | 119.0° |
| N03 | C22 | H18 | 108.8° | 109.8° |
| C22 | N03 | H24 | 105.9° | 120.5° |
| C22 | C09 | C27 | 121.3° | 120.0° |
| C22 | C09 | C23 | 118.8° | 120.0° |
| C09 | C22 | H18 | 108.6° | 109.9° |
| N03 | C05 | C06 | 121.7° | 119.3° |
| C05 | N03 | H24 | 105.9° | 120.5° |
| C05 | C06 | N02 | 120.7° | 119.6° |
| C05 | C06 | N01 | 131.0° | 132.3° |
| C06 | N02 | C07 | 108.4° | 107.0° |
| N02 | C06 | N01 | 108.3° | 108.1° |
| N02 | C07 | C20 | 126.3° | 126.4° |
| N02 | C07 | C10 | 107.7° | 107.2° |
| C06 | N01 | C10 | 108.3° | 109.1° |
| C09 | C27 | C26 | 119.6° | 120.0° |
| C27 | C09 | C23 | 119.8° | 120.0° |
| C09 | C27 | H23 | 120.2° | 120.0° |
| C27 | C26 | C25 | 120.2° | 120.0° |
| C27 | C26 | H22 | 119.9° | 120.0° |
| C26 | C27 | H23 | 120.2° | 120.1° |
| C09 | C23 | C24 | 120.7° | 120.0° |
| C09 | C23 | H19 | 119.7° | 120.0° |
| C20 | C07 | C10 | 126.0° | 126.4° |
| C07 | C20 | H12 | 109.5° | 109.5° |
| C07 | C20 | H13 | 109.5° | 109.4° |
| C07 | C20 | H14 | 109.5° | 109.5° |
| C07 | C10 | N01 | 107.3° | 108.6° |
| C07 | C10 | C21 | 126.7° | 125.7° |
| C26 | C25 | C24 | 120.4° | 120.0° |
| C26 | C25 | H21 | 119.8° | 120.0° |
| C25 | C26 | H22 | 119.9° | 120.0° |
| C23 | C24 | C25 | 119.2° | 120.0° |
| C24 | C23 | H19 | 119.7° | 120.0° |
| C23 | C24 | H20 | 120.4° | 120.0° |
| N01 | C10 | C21 | 126.0° | 125.7° |
| C10 | C21 | H15 | 109.5° | 109.5° |
| C10 | C21 | H16 | 109.5° | 109.5° |
| C10 | C21 | H17 | 109.5° | 109.5° |
| C25 | C24 | H20 | 120.4° | 120.0° |
| C24 | C25 | H21 | 119.8° | 120.0° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H7 | C18 | H8 | 109.5° | 109.4° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H9 | C19 | H11 | 109.4° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.4° | 109.4° |
| H12 | C20 | H14 | 109.5° | 109.6° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.4° | 109.4° |
| H15 | C21 | H17 | 109.5° | 109.5° |
| H16 | C21 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C18 | C17 | H7 | 120.4° | 120.0° |
| O03 | C18 | C17 | H8 | 120.3° | 120.0° |
| O03 | C18 | C17 | O02 | 88.7° | 65.0° |
| O03 | C18 | C17 | H5 | 31.2° | 175.0° |
| O03 | C18 | C17 | H6 | 151.4° | 55.0° |
| O03 | C18 | H7 | H8 | 118.9° | 119.9° |
| C18 | O03 | C19 | H9 | 180.0° | 180.0° |
| C18 | O03 | C19 | H10 | 60.0° | 60.0° |
| C18 | O03 | C19 | H11 | 60.0° | 60.1° |
| C19 | O03 | C18 | C17 | 51.1° | 180.0° |
| C19 | O03 | C18 | H7 | 171.4° | 59.9° |
| C19 | O03 | C18 | H8 | 69.3° | 60.0° |
| O03 | C19 | H9 | H10 | 120.0° | 120.0° |
| O03 | C19 | H9 | H11 | 120.0° | 119.9° |
| O03 | C19 | H10 | H11 | 120.0° | 120.0° |
| C18 | C17 | O02 | H5 | 119.9° | 120.0° |
| C18 | C17 | O02 | H6 | 119.9° | 120.0° |
| C18 | C17 | O02 | C08 | 169.5° | 180.0° |
| C18 | C17 | H5 | H6 | 120.4° | 120.0° |
| C17 | C18 | H7 | H8 | 118.9° | 120.0° |
| C17 | O02 | C08 | C04 | 103.8° | 90.0° |
| C17 | O02 | C08 | C11 | 134.4° | 148.9° |
| C17 | O02 | C08 | H3 | 15.9° | 29.4° |
| O02 | C17 | H5 | H6 | 120.4° | 120.0° |
| O02 | C17 | C18 | H7 | 151.0° | 175.0° |
| O02 | C17 | C18 | H8 | 31.7° | 55.0° |
| O02 | C08 | C04 | C11 | 121.8° | 120.2° |
| O02 | C08 | C04 | H3 | 120.2° | 119.4° |
| O02 | C08 | C11 | H3 | 119.3° | 119.4° |
| O02 | C08 | C11 | O01 | 63.0° | 171.0° |
| O02 | C08 | C04 | C03 | 34.2° | 80.3° |
| O02 | C08 | C04 | C05 | 146.4° | 99.4° |
| O02 | C08 | C11 | C22 | 178.0° | 69.3° |
| O02 | C08 | C11 | H4 | 57.6° | 50.6° |
| C08 | O02 | C17 | H5 | 70.6° | 60.0° |
| C08 | O02 | C17 | H6 | 49.6° | 60.0° |
| C04 | C08 | C11 | H3 | 118.5° | 120.3° |
| C04 | C08 | C11 | O01 | 174.8° | 68.8° |
| C08 | C04 | C03 | C05 | 179.4° | 179.8° |
| C08 | C04 | C03 | C02 | 179.9° | 179.3° |
| C04 | C08 | C11 | C22 | 55.8° | 51.0° |
| C08 | C04 | C05 | N03 | 0.5° | 0.8° |
| C08 | C04 | C05 | C06 | 179.9° | 179.2° |
| C08 | C04 | C03 | H2 | 0.1° | 0.6° |
| C04 | C08 | C11 | H4 | 64.7° | 170.9° |
| C08 | C11 | O01 | C22 | 119.6° | 119.3° |
| C08 | C11 | O01 | H4 | 119.6° | 120.3° |
| C11 | C08 | C04 | C03 | 156.0° | 159.4° |
| C11 | C08 | C04 | C05 | 24.6° | 20.8° |
| C08 | C11 | C22 | H4 | 120.4° | 119.8° |
| C08 | C11 | C22 | N03 | 59.8° | 62.4° |
| C08 | C11 | C22 | C09 | 179.7° | 57.2° |
| C08 | C11 | C22 | H18 | 56.6° | 178.1° |
| C08 | C11 | O01 | H25 | 180.0° | 60.1° |
| O01 | C11 | C22 | H4 | 121.6° | 120.5° |
| O01 | C11 | C22 | N03 | 177.8° | 57.4° |
| O01 | C11 | C22 | C09 | 62.3° | 176.9° |
| O01 | C11 | C08 | H3 | 56.3° | 51.5° |
| O01 | C11 | C22 | H18 | 61.3° | 62.2° |
| C04 | C03 | C02 | H2 | 180.0° | 179.9° |
| C04 | C03 | C02 | N02 | 0.2° | 0.1° |
| C03 | C04 | C05 | N03 | 178.9° | 179.5° |
| C03 | C04 | C05 | C06 | 0.5° | 0.5° |
| C04 | C03 | C02 | H1 | 179.8° | 179.7° |
| C03 | C04 | C08 | H3 | 85.9° | 39.1° |
| C02 | C03 | C04 | C05 | 0.5° | 0.4° |
| C03 | C02 | N02 | H1 | 180.0° | 179.8° |
| C03 | C02 | N02 | C06 | 0.1° | 0.2° |
| C03 | C02 | N02 | C07 | 180.0° | 179.5° |
| C04 | C05 | N03 | C22 | 6.2° | 13.6° |
| C04 | C05 | N03 | C06 | 179.4° | 180.0° |
| C04 | C05 | C06 | N02 | 0.3° | 0.3° |
| C04 | C05 | C06 | N01 | 179.8° | 179.7° |
| C05 | C04 | C03 | H2 | 179.5° | 179.7° |
| C05 | C04 | C08 | H3 | 93.5° | 141.2° |
| C04 | C05 | N03 | H24 | 128.2° | 166.4° |
| C11 | C22 | N03 | C09 | 126.7° | 119.5° |
| C11 | C22 | N03 | H18 | 116.0° | 119.6° |
| C11 | C22 | C09 | H18 | 123.4° | 120.9° |
| C11 | C22 | N03 | C05 | 36.3° | 44.3° |
| C11 | C22 | C09 | C27 | 12.5° | 79.7° |
| C11 | C22 | C09 | C23 | 169.0° | 100.0° |
| C22 | C11 | C08 | H3 | 62.7° | 171.3° |
| C11 | C22 | N03 | H24 | 158.2° | 135.7° |
| C22 | C11 | O01 | H25 | 60.4° | 179.3° |
| C02 | N02 | C06 | C05 | 0.1° | 0.0° |
| C02 | N02 | C06 | C07 | 180.0° | 179.8° |
| C02 | N02 | C06 | N01 | 180.0° | 180.0° |
| C02 | N02 | C07 | C20 | 0.2° | 0.2° |
| C02 | N02 | C07 | C10 | 179.9° | 179.9° |
| N02 | C02 | C03 | H2 | 179.7° | 180.0° |
| N03 | C22 | C09 | H18 | 117.4° | 120.9° |
| C22 | N03 | C05 | H24 | 121.9° | 180.0° |
| C22 | N03 | C05 | C06 | 173.1° | 166.4° |
| N03 | C22 | C09 | C27 | 131.6° | 38.5° |
| N03 | C22 | C09 | C23 | 49.8° | 141.8° |
| N03 | C22 | C11 | H4 | 60.6° | 177.8° |
| C09 | C22 | N03 | C05 | 163.0° | 75.3° |
| C22 | C09 | C27 | C23 | 178.5° | 179.7° |
| C22 | C09 | C27 | C26 | 179.9° | 179.8° |
| C22 | C09 | C23 | C24 | 179.6° | 180.0° |
| C09 | C22 | C11 | H4 | 59.3° | 62.7° |
| C22 | C09 | C23 | H19 | 0.4° | 0.0° |
| C22 | C09 | C27 | H23 | 0.1° | 0.3° |
| C09 | C22 | N03 | H24 | 75.1° | 104.7° |
| N03 | C05 | C06 | N02 | 179.1° | 179.7° |
| N03 | C05 | C06 | N01 | 0.8° | 0.3° |
| C05 | N03 | C22 | H18 | 79.7° | 163.8° |
| C05 | C06 | N02 | N01 | 179.9° | 180.0° |
| C05 | C06 | N02 | C07 | 179.9° | 179.7° |
| C05 | C06 | N01 | C10 | 179.8° | 179.9° |
| C06 | C05 | N03 | H24 | 51.2° | 13.6° |
| C06 | N02 | C07 | C20 | 179.8° | 179.9° |
| C06 | N02 | C07 | C10 | 0.1° | 0.4° |
| N02 | C06 | N01 | C10 | 0.1° | 0.1° |
| C06 | N02 | C02 | H1 | 180.0° | 180.0° |
| C07 | N02 | C06 | N01 | 0.0° | 0.3° |
| N02 | C07 | C20 | C10 | 179.7° | 179.7° |
| N02 | C07 | C10 | N01 | 0.1° | 0.3° |
| N02 | C07 | C10 | C21 | 179.9° | 179.7° |
| C07 | N02 | C02 | H1 | 0.0° | 0.2° |
| N02 | C07 | C20 | H12 | 89.9° | 90.3° |
| N02 | C07 | C20 | H13 | 150.2° | 29.7° |
| N02 | C07 | C20 | H14 | 30.2° | 149.6° |
| C06 | N01 | C10 | C07 | 0.1° | 0.2° |
| C06 | N01 | C10 | C21 | 179.9° | 179.8° |
| C09 | C27 | C26 | H23 | 180.0° | 179.5° |
| C09 | C27 | C26 | C25 | 0.7° | 0.5° |
| C27 | C09 | C23 | C24 | 1.8° | 0.3° |
| C27 | C09 | C22 | H18 | 111.0° | 159.4° |
| C27 | C09 | C23 | H19 | 178.1° | 179.7° |
| C09 | C27 | C26 | H22 | 179.3° | 179.7° |
| C26 | C27 | C09 | C23 | 1.5° | 0.6° |
| C27 | C26 | C25 | H22 | 180.0° | 179.8° |
| C27 | C26 | C25 | C24 | 0.2° | 0.2° |
| C27 | C26 | C25 | H21 | 179.8° | 179.8° |
| C09 | C23 | C24 | H19 | 180.0° | 180.0° |
| C09 | C23 | C24 | C25 | 1.3° | 0.0° |
| C23 | C09 | C22 | H18 | 67.6° | 20.9° |
| C09 | C23 | C24 | H20 | 178.7° | 180.0° |
| C23 | C09 | C27 | H23 | 178.5° | 179.9° |
| C20 | C07 | C10 | N01 | 179.9° | 180.0° |
| C20 | C07 | C10 | C21 | 0.3° | 0.0° |
| C07 | C20 | H12 | H13 | 120.0° | 119.9° |
| C07 | C20 | H12 | H14 | 120.0° | 120.0° |
| C07 | C20 | H13 | H14 | 120.0° | 120.0° |
| C07 | C10 | N01 | C21 | 179.8° | 180.0° |
| C10 | C07 | C20 | H12 | 89.8° | 90.1° |
| C10 | C07 | C20 | H13 | 30.1° | 150.0° |
| C10 | C07 | C20 | H14 | 150.1° | 30.0° |
| C07 | C10 | C21 | H15 | 179.7° | 90.0° |
| C07 | C10 | C21 | H16 | 59.8° | 150.0° |
| C07 | C10 | C21 | H17 | 60.2° | 30.0° |
| C26 | C25 | C24 | C23 | 0.5° | 0.1° |
| C26 | C25 | C24 | H21 | 180.0° | 180.0° |
| C26 | C25 | C24 | H20 | 179.5° | 180.0° |
| C25 | C26 | C27 | H23 | 179.3° | 180.0° |
| C23 | C24 | C25 | H20 | 180.0° | 180.0° |
| C23 | C24 | C25 | H21 | 179.5° | 180.0° |
| N01 | C10 | C21 | H15 | 0.0° | 90.0° |
| N01 | C10 | C21 | H16 | 120.0° | 30.0° |
| N01 | C10 | C21 | H17 | 120.0° | 150.0° |
| C10 | C21 | H15 | H16 | 120.0° | 120.0° |
| C10 | C21 | H15 | H17 | 120.0° | 120.0° |
| C10 | C21 | H16 | H17 | 120.0° | 120.0° |
| C25 | C24 | C23 | H19 | 178.7° | 180.0° |
| C24 | C25 | C26 | H22 | 179.8° | 180.0° |
| H1 | C02 | C03 | H2 | 0.2° | 0.2° |
| H3 | C08 | C11 | H4 | 176.9° | 68.8° |
| H4 | C11 | C22 | H18 | 177.1° | 58.3° |
| H4 | C11 | O01 | H25 | 60.4° | 60.2° |
| H5 | C17 | C18 | H7 | 89.2° | 55.0° |
| H5 | C17 | C18 | H8 | 151.5° | 65.0° |
| H6 | C17 | C18 | H7 | 31.1° | 65.0° |
| H6 | C17 | C18 | H8 | 88.2° | 175.0° |
| H9 | C19 | H10 | H11 | 120.0° | 120.1° |
| H12 | C20 | H13 | H14 | 120.0° | 120.1° |
| H15 | C21 | H16 | H17 | 120.0° | 119.9° |
| H18 | C22 | N03 | H24 | 42.2° | 16.2° |
| H19 | C23 | C24 | H20 | 1.3° | 0.0° |
| H20 | C24 | C25 | H21 | 0.5° | 0.0° |
| H21 | C25 | C26 | H22 | 0.2° | 0.0° |
| H22 | C26 | C27 | H23 | 0.7° | 0.2° |






