9ZW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | O3 | sing | 1.43Å | 1.45Å | |
| C19 | N | sing | 1.47Å | 1.48Å | |
| O3 | C21 | sing | 1.43Å | 1.42Å | |
| O | C | doub | 1.22Å | 1.23Å | |
| O1 | C | sing | 1.34Å | 1.38Å | |
| O1 | C1 | sing | 1.35Å | 1.36Å | |
| C | C17 | sing | 1.41Å | 1.45Å | |
| C11 | C4 | sing | 1.53Å | 1.51Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| N | C22 | sing | 1.47Å | 1.50Å | |
| N | C18 | sing | 1.47Å | 1.47Å | |
| C4 | O2 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | C15 | doub | 1.36Å | 1.39Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| C3 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.46Å | 1.43Å | |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H22 | sing | 1.08Å | 1.08Å | |
| C9 | H23 | sing | 1.08Å | 1.08Å | |
| C8 | H24 | sing | 1.08Å | 1.08Å | |
| C7 | H25 | sing | 1.08Å | 1.08Å | |
| C6 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | O3 | 112.7° | 109.2° |
| C20 | C19 | N | 111.0° | 109.2° |
| C19 | C20 | H8 | 108.6° | 109.5° |
| C19 | C20 | H9 | 108.6° | 109.6° |
| C20 | C19 | H10 | 109.0° | 109.5° |
| C20 | C19 | H11 | 109.1° | 109.6° |
| C20 | O3 | C21 | 109.2° | 113.7° |
| O3 | C20 | H8 | 108.7° | 109.5° |
| O3 | C20 | H9 | 108.6° | 109.5° |
| C19 | N | C22 | 110.7° | 110.8° |
| C19 | N | C18 | 112.4° | 111.0° |
| N | C19 | H10 | 109.1° | 109.5° |
| N | C19 | H11 | 109.1° | 109.5° |
| O3 | C21 | C22 | 111.1° | 109.2° |
| O3 | C21 | H6 | 109.1° | 109.5° |
| O3 | C21 | H7 | 109.1° | 109.6° |
| O | C | O1 | 116.5° | 119.1° |
| O | C | C17 | 125.9° | 119.2° |
| C | O1 | C1 | 121.7° | 121.5° |
| O1 | C | C17 | 117.6° | 121.7° |
| O1 | C1 | C2 | 115.3° | 120.8° |
| O1 | C1 | C14 | 121.6° | 119.8° |
| C | C17 | C18 | 113.6° | 120.1° |
| C | C17 | C15 | 121.7° | 119.8° |
| C11 | C4 | O2 | 104.2° | 109.5° |
| C11 | C4 | C5 | 110.6° | 109.4° |
| C11 | C4 | H18 | 111.8° | 109.5° |
| C4 | C11 | H19 | 109.5° | 109.4° |
| C4 | C11 | H20 | 109.5° | 109.5° |
| C4 | C11 | H21 | 109.5° | 109.5° |
| C21 | C22 | N | 112.2° | 109.2° |
| C21 | C22 | H4 | 108.8° | 109.5° |
| C21 | C22 | H5 | 108.8° | 109.5° |
| C22 | C21 | H6 | 109.1° | 109.5° |
| C22 | C21 | H7 | 109.1° | 109.5° |
| C22 | N | C18 | 111.5° | 111.0° |
| N | C22 | H4 | 108.8° | 109.5° |
| N | C22 | H5 | 108.8° | 109.6° |
| N | C18 | C17 | 115.7° | 109.5° |
| N | C18 | H1 | 107.9° | 109.5° |
| N | C18 | H2 | 107.9° | 109.5° |
| O2 | C4 | C5 | 104.6° | 109.5° |
| C4 | O2 | C3 | 118.8° | 117.0° |
| O2 | C4 | H18 | 113.3° | 109.5° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C4 | C5 | C10 | 121.3° | 120.0° |
| C5 | C4 | H18 | 111.9° | 109.5° |
| C1 | C2 | C3 | 117.2° | 119.8° |
| C2 | C1 | C14 | 123.1° | 119.4° |
| C1 | C2 | H17 | 121.4° | 120.1° |
| C2 | C3 | O2 | 123.3° | 119.7° |
| C2 | C3 | C12 | 121.6° | 120.6° |
| C3 | C2 | H17 | 121.4° | 120.1° |
| C1 | C14 | C15 | 119.4° | 119.0° |
| C1 | C14 | C13 | 117.9° | 120.0° |
| C18 | C17 | C15 | 124.7° | 120.1° |
| C17 | C18 | H1 | 107.9° | 109.5° |
| C17 | C18 | H2 | 107.9° | 109.4° |
| C17 | C15 | C14 | 117.8° | 118.2° |
| C17 | C15 | C16 | 124.7° | 120.9° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C6 | C5 | C10 | 118.9° | 120.0° |
| C5 | C6 | H26 | 119.8° | 120.0° |
| C6 | C7 | C8 | 120.1° | 120.0° |
| C6 | C7 | H25 | 119.9° | 120.1° |
| C7 | C6 | H26 | 119.8° | 120.0° |
| O2 | C3 | C12 | 115.0° | 119.7° |
| C3 | C12 | C13 | 120.2° | 120.4° |
| C3 | C12 | H16 | 119.9° | 119.8° |
| C5 | C10 | C9 | 120.5° | 120.0° |
| C5 | C10 | H22 | 119.8° | 120.0° |
| C15 | C14 | C13 | 122.7° | 121.0° |
| C14 | C15 | C16 | 117.4° | 120.9° |
| C14 | C13 | C12 | 120.0° | 119.8° |
| C14 | C13 | H15 | 120.0° | 120.1° |
| C15 | C16 | H12 | 109.5° | 109.4° |
| C15 | C16 | H13 | 109.5° | 109.5° |
| C15 | C16 | H14 | 109.5° | 109.5° |
| C7 | C8 | C9 | 119.8° | 120.0° |
| C7 | C8 | H24 | 120.1° | 120.0° |
| C8 | C7 | H25 | 120.0° | 120.0° |
| C12 | C13 | H15 | 120.0° | 120.1° |
| C13 | C12 | H16 | 119.9° | 119.7° |
| C10 | C9 | C8 | 120.2° | 120.0° |
| C9 | C10 | H22 | 119.8° | 120.0° |
| C10 | C9 | H23 | 119.9° | 120.0° |
| C8 | C9 | H23 | 119.8° | 120.0° |
| C9 | C8 | H24 | 120.1° | 120.0° |
| H1 | C18 | H2 | 109.5° | 109.5° |
| H4 | C22 | H5 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H14 | 109.4° | 109.4° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.4° |
| H19 | C11 | H21 | 109.5° | 109.5° |
| H20 | C11 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | O3 | H8 | 120.5° | 119.9° |
| C19 | C20 | O3 | H9 | 120.5° | 120.0° |
| C20 | C19 | N | H10 | 120.2° | 119.9° |
| C20 | C19 | N | H11 | 120.2° | 120.0° |
| C19 | C20 | O3 | C21 | 59.8° | 58.7° |
| C20 | C19 | N | C22 | 49.0° | 58.7° |
| C20 | C19 | N | C18 | 174.4° | 177.6° |
| C19 | C20 | H8 | H9 | 118.5° | 120.2° |
| C20 | C19 | H10 | H11 | 119.3° | 120.2° |
| O3 | C20 | C19 | N | 54.4° | 56.9° |
| C20 | O3 | C21 | C22 | 60.4° | 58.7° |
| C20 | O3 | C21 | H6 | 59.8° | 178.6° |
| C20 | O3 | C21 | H7 | 179.3° | 61.3° |
| O3 | C20 | H8 | H9 | 118.5° | 120.1° |
| O3 | C20 | C19 | H10 | 65.8° | 176.8° |
| O3 | C20 | C19 | H11 | 174.7° | 63.1° |
| C19 | N | C22 | C21 | 51.0° | 58.7° |
| C19 | N | C22 | C18 | 125.9° | 123.7° |
| C19 | N | C18 | C17 | 54.9° | 66.4° |
| C19 | N | C18 | H1 | 66.0° | 53.6° |
| C19 | N | C18 | H2 | 175.8° | 173.6° |
| C19 | N | C22 | H4 | 171.4° | 61.2° |
| C19 | N | C22 | H5 | 69.4° | 178.6° |
| N | C19 | C20 | H8 | 66.1° | 176.8° |
| N | C19 | C20 | H9 | 174.9° | 63.1° |
| N | C19 | H10 | H11 | 119.3° | 120.1° |
| O3 | C21 | C22 | H6 | 120.2° | 119.9° |
| O3 | C21 | C22 | H7 | 120.3° | 120.0° |
| O3 | C21 | C22 | N | 57.6° | 56.9° |
| O3 | C21 | C22 | H4 | 178.0° | 63.1° |
| O3 | C21 | C22 | H5 | 62.8° | 176.9° |
| O3 | C21 | H6 | H7 | 119.3° | 120.1° |
| C21 | O3 | C20 | H8 | 60.7° | 178.6° |
| C21 | O3 | C20 | H9 | 179.7° | 61.3° |
| O | C | O1 | C17 | 178.7° | 179.7° |
| O | C | O1 | C1 | 178.2° | 179.7° |
| O | C | C17 | C18 | 0.6° | 0.0° |
| O | C | C17 | C15 | 177.7° | 180.0° |
| C | O1 | C1 | C2 | 176.0° | 179.7° |
| C | O1 | C1 | C14 | 3.9° | 0.6° |
| O1 | C | C17 | C18 | 179.2° | 179.7° |
| O1 | C | C17 | C15 | 0.9° | 0.3° |
| C1 | O1 | C | C17 | 3.1° | 0.6° |
| O1 | C1 | C2 | C14 | 179.9° | 179.7° |
| O1 | C1 | C2 | C3 | 179.7° | 179.7° |
| O1 | C1 | C14 | C15 | 0.7° | 0.3° |
| O1 | C1 | C14 | C13 | 179.4° | 179.7° |
| O1 | C1 | C2 | H17 | 0.2° | 0.2° |
| C | C17 | C18 | N | 99.6° | 85.0° |
| C | C17 | C18 | C15 | 178.2° | 179.9° |
| C | C17 | C15 | C14 | 3.9° | 0.0° |
| C | C17 | C15 | C16 | 172.7° | 180.0° |
| C | C17 | C18 | H1 | 21.3° | 35.0° |
| C | C17 | C18 | H2 | 139.5° | 155.0° |
| C11 | C4 | O2 | C5 | 116.2° | 119.9° |
| C11 | C4 | O2 | H18 | 121.7° | 120.0° |
| C11 | C4 | C5 | H18 | 125.4° | 120.0° |
| C11 | C4 | C5 | C6 | 107.3° | 80.3° |
| C11 | C4 | O2 | C3 | 158.7° | 84.9° |
| C11 | C4 | C5 | C10 | 69.5° | 100.0° |
| C4 | C11 | H19 | H20 | 120.0° | 120.0° |
| C4 | C11 | H19 | H21 | 120.0° | 120.0° |
| C4 | C11 | H20 | H21 | 120.0° | 120.1° |
| C21 | C22 | N | H4 | 120.4° | 119.9° |
| C21 | C22 | N | H5 | 120.4° | 120.0° |
| C21 | C22 | N | C18 | 176.9° | 177.6° |
| C21 | C22 | H4 | H5 | 118.8° | 120.1° |
| C22 | C21 | H6 | H7 | 119.3° | 120.1° |
| C22 | N | C18 | C17 | 70.1° | 170.0° |
| C22 | N | C18 | H1 | 169.0° | 70.0° |
| C22 | N | C18 | H2 | 50.8° | 50.0° |
| N | C22 | H4 | H5 | 118.8° | 120.2° |
| N | C22 | C21 | H6 | 62.6° | 176.8° |
| N | C22 | C21 | H7 | 177.8° | 63.2° |
| C22 | N | C19 | H10 | 71.2° | 178.6° |
| C22 | N | C19 | H11 | 169.2° | 61.3° |
| N | C18 | C17 | H1 | 120.9° | 120.1° |
| N | C18 | C17 | H2 | 120.9° | 120.0° |
| N | C18 | C17 | C15 | 82.2° | 95.0° |
| N | C18 | H1 | H2 | 117.2° | 120.0° |
| C18 | N | C22 | H4 | 62.7° | 62.5° |
| C18 | N | C22 | H5 | 56.5° | 57.7° |
| C18 | N | C19 | H10 | 54.2° | 57.7° |
| C18 | N | C19 | H11 | 65.3° | 62.4° |
| O2 | C4 | C5 | H18 | 123.0° | 120.1° |
| C4 | O2 | C3 | C2 | 17.5° | 5.4° |
| O2 | C4 | C5 | C6 | 141.0° | 39.7° |
| C4 | O2 | C3 | C12 | 165.4° | 174.5° |
| O2 | C4 | C5 | C10 | 42.1° | 140.0° |
| O2 | C4 | C11 | H19 | 180.0° | 60.1° |
| O2 | C4 | C11 | H20 | 60.0° | 180.0° |
| O2 | C4 | C11 | H21 | 60.0° | 60.0° |
| C4 | C5 | C6 | C10 | 176.9° | 179.7° |
| C4 | C5 | C6 | C7 | 176.8° | 179.8° |
| C5 | C4 | O2 | C3 | 85.1° | 155.2° |
| C4 | C5 | C10 | C9 | 178.3° | 180.0° |
| C5 | C4 | C11 | H19 | 68.1° | 180.0° |
| C5 | C4 | C11 | H20 | 51.9° | 60.1° |
| C5 | C4 | C11 | H21 | 171.9° | 60.0° |
| C4 | C5 | C10 | H22 | 1.7° | 0.0° |
| C4 | C5 | C6 | H26 | 3.2° | 0.1° |
| C1 | C2 | C3 | H17 | 180.0° | 179.9° |
| C1 | C2 | C3 | O2 | 176.2° | 180.0° |
| C1 | C2 | C3 | C12 | 0.8° | 0.0° |
| C2 | C1 | C14 | C15 | 179.2° | 180.0° |
| C2 | C1 | C14 | C13 | 0.7° | 0.0° |
| C3 | C2 | C1 | C14 | 0.4° | 0.0° |
| C2 | C3 | O2 | C12 | 177.2° | 179.9° |
| C2 | C3 | C12 | C13 | 1.6° | 0.0° |
| C2 | C3 | C12 | H16 | 178.4° | 180.0° |
| C1 | C14 | C15 | C17 | 3.1° | 0.0° |
| C1 | C14 | C15 | C13 | 179.9° | 180.0° |
| C1 | C14 | C15 | C16 | 173.7° | 180.0° |
| C1 | C14 | C13 | C12 | 0.1° | 0.0° |
| C1 | C14 | C13 | H15 | 179.9° | 179.9° |
| C14 | C1 | C2 | H17 | 179.7° | 179.9° |
| C18 | C17 | C15 | C14 | 178.0° | 180.0° |
| C18 | C17 | C15 | C16 | 5.4° | 0.1° |
| C17 | C18 | H1 | H2 | 117.2° | 120.0° |
| C17 | C15 | C14 | C16 | 176.8° | 180.0° |
| C17 | C15 | C14 | C13 | 176.8° | 180.0° |
| C15 | C17 | C18 | H1 | 156.9° | 144.9° |
| C15 | C17 | C18 | H2 | 38.7° | 24.9° |
| C17 | C15 | C16 | H12 | 180.0° | 90.0° |
| C17 | C15 | C16 | H13 | 60.0° | 150.0° |
| C17 | C15 | C16 | H14 | 60.0° | 29.9° |
| C5 | C6 | C7 | H26 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 2.1° | 0.5° |
| C6 | C5 | C10 | C9 | 1.4° | 0.3° |
| C6 | C5 | C4 | H18 | 18.0° | 159.8° |
| C6 | C5 | C10 | H22 | 178.6° | 179.8° |
| C5 | C6 | C7 | H25 | 177.9° | 179.7° |
| C7 | C6 | C5 | C10 | 0.1° | 0.5° |
| C6 | C7 | C8 | H25 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 2.7° | 0.3° |
| C6 | C7 | C8 | H24 | 177.3° | 179.7° |
| O2 | C3 | C12 | C13 | 175.6° | 180.0° |
| O2 | C3 | C12 | H16 | 4.4° | 0.0° |
| O2 | C3 | C2 | H17 | 3.8° | 0.2° |
| C3 | O2 | C4 | H18 | 37.0° | 35.1° |
| C3 | C12 | C13 | C14 | 1.2° | 0.0° |
| C3 | C12 | C13 | H16 | 180.0° | 180.0° |
| C3 | C12 | C13 | H15 | 178.8° | 179.9° |
| C12 | C3 | C2 | H17 | 179.2° | 179.9° |
| C5 | C10 | C9 | H22 | 180.0° | 180.0° |
| C5 | C10 | C9 | C8 | 0.9° | 0.0° |
| C10 | C5 | C4 | H18 | 165.1° | 20.0° |
| C5 | C10 | C9 | H23 | 179.1° | 180.0° |
| C10 | C5 | C6 | H26 | 179.9° | 179.8° |
| C15 | C14 | C13 | C12 | 180.0° | 180.0° |
| C14 | C15 | C16 | H12 | 3.4° | 90.0° |
| C14 | C15 | C16 | H13 | 116.6° | 30.0° |
| C14 | C15 | C16 | H14 | 123.4° | 150.1° |
| C15 | C14 | C13 | H15 | 0.0° | 0.1° |
| C13 | C14 | C15 | C16 | 6.4° | 0.0° |
| C14 | C13 | C12 | H15 | 180.0° | 179.9° |
| C14 | C13 | C12 | H16 | 178.8° | 180.0° |
| C15 | C16 | H12 | H13 | 120.0° | 120.0° |
| C15 | C16 | H12 | H14 | 120.0° | 119.9° |
| C15 | C16 | H13 | H14 | 120.0° | 120.0° |
| C7 | C8 | C9 | C10 | 1.2° | 0.0° |
| C7 | C8 | C9 | H24 | 180.0° | 180.0° |
| C7 | C8 | C9 | H23 | 178.9° | 180.0° |
| C8 | C7 | C6 | H26 | 177.9° | 179.8° |
| C10 | C9 | C8 | H23 | 180.0° | 180.0° |
| C10 | C9 | C8 | H24 | 178.8° | 180.0° |
| C8 | C9 | C10 | H22 | 179.1° | 180.0° |
| C9 | C8 | C7 | H25 | 177.4° | 179.9° |
| H4 | C22 | C21 | H6 | 57.7° | 56.8° |
| H4 | C22 | C21 | H7 | 61.8° | 176.9° |
| H5 | C22 | C21 | H6 | 177.0° | 63.2° |
| H5 | C22 | C21 | H7 | 57.5° | 56.8° |
| H8 | C20 | C19 | H10 | 173.7° | 63.3° |
| H8 | C20 | C19 | H11 | 54.2° | 56.8° |
| H9 | C20 | C19 | H10 | 54.6° | 56.9° |
| H9 | C20 | C19 | H11 | 64.9° | 177.0° |
| H12 | C16 | H13 | H14 | 119.9° | 120.0° |
| H15 | C13 | C12 | H16 | 1.2° | 0.1° |
| H18 | C4 | C11 | H19 | 57.3° | 60.0° |
| H18 | C4 | C11 | H20 | 177.3° | 59.9° |
| H18 | C4 | C11 | H21 | 62.7° | 180.0° |
| H19 | C11 | H20 | H21 | 120.0° | 120.0° |
| H22 | C10 | C9 | H23 | 0.9° | 0.0° |
| H23 | C9 | C8 | H24 | 1.1° | 0.0° |
| H24 | C8 | C7 | H25 | 2.7° | 0.1° |
| H25 | C7 | C6 | H26 | 2.1° | 0.0° |
