9U5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C23 | doub | 1.22Å | 1.24Å | |
| O2 | C23 | sing | 1.35Å | 1.27Å | |
| C23 | C20 | sing | 1.47Å | 1.47Å | |
| C20 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.36Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.37Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.43Å | 1.43Å | |
| C16 | C15 | trip | 1.17Å | 1.18Å | |
| C15 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.36Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.50Å | 1.52Å | |
| C2 | N1 | sing | 1.39Å | 1.42Å | |
| C11 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | C10 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.50Å | 1.51Å | |
| N1 | C12 | sing | 1.47Å | 1.52Å | |
| N1 | C9 | sing | 1.39Å | 1.34Å | |
| C12 | C14 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C9 | C8 | doub | 1.31Å | 1.32Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| O2 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C23 | O2 | 125.5° | 120.0° |
| O1 | C23 | C20 | 117.6° | 120.0° |
| O2 | C23 | C20 | 116.8° | 120.0° |
| C23 | O2 | H23 | 109.5° | 117.0° |
| C23 | C20 | C19 | 118.7° | 120.0° |
| C23 | C20 | C21 | 121.7° | 120.0° |
| C19 | C20 | C21 | 119.6° | 120.0° |
| C20 | C19 | C18 | 120.0° | 120.0° |
| C20 | C19 | H20 | 120.0° | 120.0° |
| C20 | C21 | C22 | 120.4° | 120.0° |
| C20 | C21 | H21 | 119.8° | 120.0° |
| C19 | C18 | C17 | 121.0° | 120.0° |
| C19 | C18 | H19 | 119.5° | 120.0° |
| C18 | C19 | H20 | 120.0° | 120.0° |
| C21 | C22 | C17 | 119.7° | 120.0° |
| C22 | C21 | H21 | 119.8° | 119.9° |
| C21 | C22 | H22 | 120.1° | 120.0° |
| C18 | C17 | C22 | 119.2° | 120.0° |
| C18 | C17 | C16 | 117.5° | 120.1° |
| C17 | C18 | H19 | 119.5° | 119.9° |
| C22 | C17 | C16 | 123.2° | 120.0° |
| C17 | C22 | H22 | 120.1° | 120.0° |
| C17 | C16 | C15 | 177.2° | 180.0° |
| C16 | C15 | C5 | 178.8° | 180.0° |
| C15 | C5 | C4 | 116.3° | 120.0° |
| C15 | C5 | C6 | 123.7° | 120.1° |
| C4 | C5 | C6 | 119.7° | 119.9° |
| C5 | C4 | C3 | 120.5° | 119.8° |
| C5 | C4 | H1 | 119.8° | 120.1° |
| C5 | C6 | C1 | 120.5° | 120.0° |
| C5 | C6 | H5 | 119.8° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.2° |
| C3 | C4 | H1 | 119.7° | 120.1° |
| C4 | C3 | H18 | 119.6° | 119.9° |
| C6 | C1 | C2 | 118.9° | 119.8° |
| C6 | C1 | C7 | 120.6° | 119.6° |
| C1 | C6 | H5 | 119.8° | 120.0° |
| C3 | C2 | C1 | 119.7° | 120.4° |
| C3 | C2 | N1 | 120.0° | 120.0° |
| C2 | C3 | H18 | 119.6° | 119.9° |
| C2 | C1 | C7 | 120.5° | 120.6° |
| C1 | C2 | N1 | 120.2° | 119.7° |
| C1 | C7 | C11 | 109.2° | 109.2° |
| C1 | C7 | C10 | 109.5° | 109.1° |
| C1 | C7 | C8 | 111.8° | 111.2° |
| C2 | N1 | C12 | 119.7° | 120.1° |
| C2 | N1 | C9 | 121.1° | 119.7° |
| C11 | C7 | C10 | 108.6° | 109.2° |
| C11 | C7 | C8 | 110.6° | 109.1° |
| C7 | C11 | H6 | 109.5° | 109.5° |
| C7 | C11 | H7 | 109.5° | 109.5° |
| C7 | C11 | H8 | 109.4° | 109.5° |
| C10 | C7 | C8 | 107.1° | 109.0° |
| C7 | C10 | H11 | 109.5° | 109.4° |
| C7 | C10 | H12 | 109.4° | 109.5° |
| C7 | C10 | H13 | 109.5° | 109.4° |
| C7 | C8 | C9 | 123.0° | 122.8° |
| C7 | C8 | H9 | 118.5° | 118.6° |
| C12 | N1 | C9 | 119.3° | 120.2° |
| N1 | C12 | C14 | 112.3° | 109.5° |
| N1 | C12 | C13 | 112.7° | 109.4° |
| N1 | C12 | H14 | 106.0° | 109.5° |
| N1 | C9 | C8 | 123.4° | 121.4° |
| N1 | C9 | H10 | 118.3° | 119.3° |
| C14 | C12 | C13 | 112.9° | 109.5° |
| C12 | C14 | H2 | 109.5° | 109.4° |
| C12 | C14 | H3 | 109.5° | 109.4° |
| C12 | C14 | H4 | 109.5° | 109.4° |
| C14 | C12 | H14 | 106.1° | 109.5° |
| C13 | C12 | H14 | 106.2° | 109.5° |
| C12 | C13 | H15 | 109.5° | 109.5° |
| C12 | C13 | H16 | 109.4° | 109.5° |
| C12 | C13 | H17 | 109.5° | 109.5° |
| C9 | C8 | H9 | 118.5° | 118.6° |
| C8 | C9 | H10 | 118.3° | 119.3° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H2 | C14 | H4 | 109.4° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.4° |
| H6 | C11 | H8 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.4° | 109.4° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H11 | C10 | H13 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.4° | 109.5° |
| H15 | C13 | H17 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C23 | O2 | C20 | 176.6° | 180.0° |
| O1 | C23 | C20 | C19 | 154.1° | 0.0° |
| O1 | C23 | C20 | C21 | 26.0° | 180.0° |
| O1 | C23 | O2 | H23 | 0.0° | 0.0° |
| O2 | C23 | C20 | C19 | 22.7° | 180.0° |
| O2 | C23 | C20 | C21 | 157.1° | 0.0° |
| C23 | C20 | C19 | C21 | 179.9° | 180.0° |
| C23 | C20 | C19 | C18 | 179.3° | 179.9° |
| C23 | C20 | C21 | C22 | 179.6° | 179.7° |
| C23 | C20 | C19 | H20 | 0.8° | 0.0° |
| C23 | C20 | C21 | H21 | 0.4° | 0.0° |
| C20 | C23 | O2 | H23 | 176.6° | 180.0° |
| C20 | C19 | C18 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.5° | 0.4° |
| C20 | C19 | C18 | C17 | 1.0° | 0.1° |
| C20 | C19 | C18 | H19 | 178.9° | 180.0° |
| C19 | C20 | C21 | H21 | 179.5° | 180.0° |
| C21 | C20 | C19 | C18 | 0.9° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.7° |
| C20 | C21 | C22 | C17 | 0.4° | 0.7° |
| C21 | C20 | C19 | H20 | 179.1° | 179.9° |
| C20 | C21 | C22 | H22 | 179.6° | 180.0° |
| C19 | C18 | C17 | H19 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 0.9° | 0.3° |
| C19 | C18 | C17 | C16 | 178.0° | 180.0° |
| C21 | C22 | C17 | C18 | 0.6° | 0.7° |
| C21 | C22 | C17 | H22 | 180.0° | 179.3° |
| C21 | C22 | C17 | C16 | 177.5° | 179.6° |
| C18 | C17 | C22 | C16 | 176.9° | 179.7° |
| C18 | C17 | C16 | C15 | 20.6° | 47.2° |
| C17 | C18 | C19 | H20 | 178.9° | 180.0° |
| C18 | C17 | C22 | H22 | 179.4° | 180.0° |
| C22 | C17 | C16 | C15 | 156.4° | 133.1° |
| C22 | C17 | C18 | H19 | 179.1° | 179.7° |
| C17 | C22 | C21 | H21 | 179.6° | 179.6° |
| C17 | C16 | C15 | C5 | 17.0° | 121.6° |
| C16 | C17 | C18 | H19 | 2.0° | 0.0° |
| C16 | C17 | C22 | H22 | 2.5° | 0.3° |
| C16 | C15 | C5 | C4 | 22.6° | 105.6° |
| C16 | C15 | C5 | C6 | 150.7° | 74.3° |
| C15 | C5 | C4 | C6 | 173.6° | 180.0° |
| C15 | C5 | C4 | C3 | 176.2° | 179.9° |
| C15 | C5 | C6 | C1 | 175.0° | 180.0° |
| C15 | C5 | C4 | H1 | 3.8° | 0.2° |
| C15 | C5 | C6 | H5 | 5.0° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | C1 | 1.9° | 0.0° |
| C5 | C4 | C3 | C2 | 3.4° | 0.3° |
| C4 | C5 | C6 | H5 | 178.1° | 180.0° |
| C5 | C4 | C3 | H18 | 176.6° | 179.7° |
| C6 | C5 | C4 | C3 | 2.7° | 0.1° |
| C5 | C6 | C1 | H5 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 1.9° | 0.1° |
| C5 | C6 | C1 | C7 | 178.6° | 179.5° |
| C6 | C5 | C4 | H1 | 177.3° | 179.9° |
| C4 | C3 | C2 | H18 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 3.4° | 0.4° |
| C4 | C3 | C2 | N1 | 179.6° | 179.5° |
| C6 | C1 | C2 | C3 | 2.6° | 0.3° |
| C6 | C1 | C2 | C7 | 179.5° | 179.4° |
| C6 | C1 | C2 | N1 | 178.8° | 179.4° |
| C6 | C1 | C7 | C11 | 60.3° | 43.4° |
| C6 | C1 | C7 | C10 | 58.5° | 75.9° |
| C6 | C1 | C7 | C8 | 177.0° | 163.8° |
| C3 | C2 | C1 | N1 | 176.2° | 179.1° |
| C3 | C2 | C1 | C7 | 178.0° | 179.7° |
| C3 | C2 | N1 | C12 | 3.6° | 17.8° |
| C3 | C2 | N1 | C9 | 176.1° | 162.1° |
| C2 | C3 | C4 | H1 | 176.6° | 180.0° |
| C2 | C1 | C7 | C11 | 119.2° | 137.2° |
| C2 | C1 | C7 | C10 | 122.0° | 103.6° |
| C2 | C1 | C7 | C8 | 3.5° | 16.8° |
| C1 | C2 | N1 | C12 | 179.8° | 163.1° |
| C1 | C2 | N1 | C9 | 0.1° | 17.0° |
| C2 | C1 | C6 | H5 | 178.1° | 179.9° |
| C1 | C2 | C3 | H18 | 176.7° | 179.6° |
| C7 | C1 | C2 | N1 | 1.7° | 1.2° |
| C1 | C7 | C11 | C10 | 119.4° | 119.2° |
| C1 | C7 | C11 | C8 | 123.4° | 121.7° |
| C1 | C7 | C10 | C8 | 121.3° | 121.7° |
| C1 | C7 | C8 | C9 | 4.0° | 16.6° |
| C7 | C1 | C6 | H5 | 1.4° | 0.4° |
| C1 | C7 | C11 | H6 | 180.0° | 59.2° |
| C1 | C7 | C11 | H7 | 60.0° | 60.8° |
| C1 | C7 | C11 | H8 | 60.0° | 179.2° |
| C1 | C7 | C8 | H9 | 176.0° | 163.3° |
| C1 | C7 | C10 | H11 | 180.0° | 179.1° |
| C1 | C7 | C10 | H12 | 60.0° | 60.8° |
| C1 | C7 | C10 | H13 | 60.0° | 59.2° |
| C2 | N1 | C12 | C9 | 179.6° | 179.8° |
| C2 | N1 | C12 | C14 | 122.2° | 120.2° |
| C2 | N1 | C12 | C13 | 108.9° | 119.8° |
| C2 | N1 | C9 | C8 | 0.2° | 17.9° |
| C2 | N1 | C9 | H10 | 179.8° | 162.3° |
| C2 | N1 | C12 | H14 | 6.8° | 0.2° |
| N1 | C2 | C3 | H18 | 0.4° | 0.5° |
| C11 | C7 | C10 | C8 | 119.4° | 119.1° |
| C11 | C7 | C8 | C9 | 118.0° | 137.1° |
| C7 | C11 | H6 | H7 | 120.0° | 120.1° |
| C7 | C11 | H6 | H8 | 120.0° | 120.0° |
| C7 | C11 | H7 | H8 | 120.0° | 120.1° |
| C11 | C7 | C8 | H9 | 62.0° | 42.9° |
| C11 | C7 | C10 | H11 | 60.8° | 59.9° |
| C11 | C7 | C10 | H12 | 179.2° | 180.0° |
| C11 | C7 | C10 | H13 | 59.2° | 60.0° |
| C10 | C7 | C8 | C9 | 123.9° | 103.8° |
| C10 | C7 | C11 | H6 | 60.6° | 60.0° |
| C10 | C7 | C11 | H7 | 59.4° | 180.0° |
| C10 | C7 | C11 | H8 | 179.4° | 60.0° |
| C10 | C7 | C8 | H9 | 56.1° | 76.2° |
| C7 | C10 | H11 | H12 | 120.0° | 120.0° |
| C7 | C10 | H11 | H13 | 120.0° | 119.9° |
| C7 | C10 | H12 | H13 | 120.0° | 120.0° |
| C7 | C8 | C9 | N1 | 2.5° | 0.1° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C7 | C11 | H6 | 56.6° | 179.1° |
| C8 | C7 | C11 | H7 | 176.6° | 61.0° |
| C8 | C7 | C11 | H8 | 63.4° | 59.1° |
| C7 | C8 | C9 | H10 | 177.5° | 179.7° |
| C8 | C7 | C10 | H11 | 58.6° | 59.2° |
| C8 | C7 | C10 | H12 | 61.4° | 60.9° |
| C8 | C7 | C10 | H13 | 178.7° | 179.1° |
| N1 | C12 | C14 | C13 | 128.8° | 120.0° |
| N1 | C12 | C14 | H14 | 115.3° | 120.0° |
| N1 | C12 | C13 | H14 | 115.6° | 120.0° |
| C12 | N1 | C9 | C8 | 179.4° | 162.2° |
| N1 | C12 | C14 | H2 | 180.0° | 180.0° |
| N1 | C12 | C14 | H3 | 60.0° | 60.0° |
| N1 | C12 | C14 | H4 | 60.0° | 60.0° |
| C12 | N1 | C9 | H10 | 0.6° | 17.6° |
| N1 | C12 | C13 | H15 | 180.0° | 60.0° |
| N1 | C12 | C13 | H16 | 60.0° | 180.0° |
| N1 | C12 | C13 | H17 | 60.0° | 60.0° |
| C9 | N1 | C12 | C14 | 58.1° | 59.9° |
| C9 | N1 | C12 | C13 | 70.7° | 60.0° |
| N1 | C9 | C8 | H10 | 180.0° | 179.8° |
| N1 | C9 | C8 | H9 | 177.5° | 179.9° |
| C9 | N1 | C12 | H14 | 173.5° | 180.0° |
| C14 | C12 | C13 | H14 | 115.8° | 120.0° |
| C12 | C14 | H2 | H3 | 120.0° | 119.9° |
| C12 | C14 | H2 | H4 | 120.0° | 120.0° |
| C12 | C14 | H3 | H4 | 120.0° | 120.0° |
| C14 | C12 | C13 | H15 | 51.5° | 180.0° |
| C14 | C12 | C13 | H16 | 171.4° | 60.0° |
| C14 | C12 | C13 | H17 | 68.6° | 60.0° |
| C13 | C12 | C14 | H2 | 51.2° | 60.0° |
| C13 | C12 | C14 | H3 | 68.8° | 180.0° |
| C13 | C12 | C14 | H4 | 171.2° | 60.0° |
| C12 | C13 | H15 | H16 | 120.0° | 120.0° |
| C12 | C13 | H15 | H17 | 120.1° | 120.0° |
| C12 | C13 | H16 | H17 | 120.0° | 120.0° |
| H1 | C4 | C3 | H18 | 3.4° | 0.0° |
| H2 | C14 | H3 | H4 | 120.0° | 120.1° |
| H2 | C14 | C12 | H14 | 64.7° | 60.0° |
| H3 | C14 | C12 | H14 | 175.3° | 60.0° |
| H4 | C14 | C12 | H14 | 55.3° | 180.0° |
| H6 | C11 | H7 | H8 | 120.0° | 119.9° |
| H9 | C8 | C9 | H10 | 2.5° | 0.3° |
| H11 | C10 | H12 | H13 | 120.0° | 120.0° |
| H14 | C12 | C13 | H15 | 64.4° | 60.0° |
| H14 | C12 | C13 | H16 | 55.6° | 60.0° |
| H14 | C12 | C13 | H17 | 175.6° | NaN° |
| H15 | C13 | H16 | H17 | 120.0° | 120.0° |
| H19 | C18 | C19 | H20 | 1.1° | 0.1° |
| H21 | C21 | C22 | H22 | 0.4° | 0.3° |
