9XU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C19 | doub | 1.21Å | 1.47Å | |
| O14 | C12 | doub | 1.22Å | 1.36Å | |
| C11 | C6 | sing | 1.51Å | 1.53Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C19 | C18 | sing | 1.47Å | 1.51Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| O13 | C10 | doub | 1.22Å | 1.43Å | |
| C18 | C12 | sing | 1.47Å | 1.54Å | |
| C18 | C23 | doub | 1.38Å | 1.56Å | |
| C12 | C1 | sing | 1.48Å | 1.59Å | |
| C6 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.46Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | C5 | sing | 1.48Å | 1.46Å | |
| C10 | N9 | sing | 1.35Å | 1.37Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C15 | N9 | sing | 1.46Å | 1.53Å | |
| C15 | C26 | sing | 1.51Å | 1.57Å | |
| C23 | C22 | sing | 1.50Å | 1.52Å | |
| C23 | O25 | sing | 1.34Å | 1.41Å | |
| N9 | C8 | sing | 1.34Å | 1.35Å | |
| C31 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | N7 | sing | 1.38Å | 1.39Å | |
| C30 | C29 | doub | 1.38Å | 1.43Å | Aromatic |
| C8 | N7 | sing | 1.34Å | 1.36Å | |
| C8 | O16 | doub | 1.22Å | 1.21Å | |
| N7 | C17 | sing | 1.47Å | 1.49Å | |
| C27 | C28 | doub | 1.38Å | 1.47Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.08Å | 1.08Å | |
| C29 | H23 | sing | 1.08Å | 1.08Å | |
| C30 | H24 | sing | 1.08Å | 1.08Å | |
| C31 | H25 | sing | 1.08Å | 1.08Å | |
| O25 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C19 | C20 | 109.4° | 121.2° |
| O24 | C19 | C18 | 110.3° | 121.1° |
| O14 | C12 | C18 | 107.5° | 120.0° |
| O14 | C12 | C1 | 105.6° | 119.9° |
| C11 | C6 | C1 | 119.5° | 120.4° |
| C11 | C6 | C5 | 121.5° | 120.4° |
| C6 | C11 | H15 | 109.5° | 109.5° |
| C6 | C11 | H16 | 109.5° | 109.5° |
| C6 | C11 | H17 | 109.4° | 109.5° |
| C20 | C19 | C18 | 114.9° | 117.7° |
| C19 | C20 | C21 | 112.5° | 107.5° |
| C19 | C20 | H6 | 108.7° | 109.9° |
| C19 | C20 | H7 | 108.7° | 109.8° |
| C19 | C18 | C12 | 100.5° | 120.0° |
| C19 | C18 | C23 | 112.2° | 120.0° |
| C20 | C21 | C22 | 113.6° | 109.2° |
| C21 | C20 | H6 | 108.7° | 109.9° |
| C21 | C20 | H7 | 108.7° | 109.9° |
| C20 | C21 | H8 | 108.4° | 109.5° |
| C20 | C21 | H9 | 108.4° | 109.5° |
| O13 | C10 | C5 | 123.3° | 120.8° |
| O13 | C10 | N9 | 116.2° | 120.9° |
| C12 | C18 | C23 | 116.1° | 120.0° |
| C18 | C12 | C1 | 125.9° | 120.0° |
| C18 | C23 | C22 | 113.3° | 122.5° |
| C18 | C23 | O25 | 111.6° | 118.7° |
| C12 | C1 | C6 | 125.9° | 120.0° |
| C12 | C1 | C2 | 113.9° | 119.9° |
| C1 | C6 | C5 | 119.1° | 119.3° |
| C6 | C1 | C2 | 120.0° | 120.1° |
| C6 | C5 | C10 | 125.7° | 121.7° |
| C6 | C5 | C4 | 119.1° | 120.1° |
| C1 | C2 | C3 | 120.7° | 120.6° |
| C1 | C2 | H13 | 119.7° | 119.7° |
| C5 | C10 | N9 | 120.5° | 118.3° |
| C10 | C5 | C4 | 115.2° | 118.2° |
| C10 | N9 | C15 | 117.4° | 119.4° |
| C10 | N9 | C8 | 121.4° | 121.2° |
| C21 | C22 | C23 | 112.1° | 111.1° |
| C22 | C21 | H8 | 108.4° | 109.6° |
| C22 | C21 | H9 | 108.5° | 109.5° |
| C21 | C22 | H10 | 108.8° | 109.1° |
| C21 | C22 | H11 | 108.8° | 109.2° |
| C5 | C4 | C3 | 121.5° | 119.9° |
| C5 | C4 | N7 | 122.1° | 118.7° |
| N9 | C15 | C26 | 117.3° | 109.5° |
| C15 | N9 | C8 | 121.1° | 119.4° |
| N9 | C15 | H1 | 107.4° | 109.5° |
| N9 | C15 | H2 | 107.5° | 109.5° |
| C15 | C26 | C31 | 117.4° | 120.0° |
| C15 | C26 | C27 | 121.8° | 120.0° |
| C26 | C15 | H1 | 107.5° | 109.5° |
| C26 | C15 | H2 | 107.5° | 109.5° |
| C22 | C23 | O25 | 108.8° | 118.7° |
| C23 | C22 | H10 | 108.8° | 109.1° |
| C23 | C22 | H11 | 108.8° | 109.1° |
| C23 | O25 | H28 | 109.5° | 117.0° |
| N9 | C8 | N7 | 119.8° | 122.9° |
| N9 | C8 | O16 | 121.5° | 118.6° |
| C26 | C31 | C30 | 118.4° | 120.0° |
| C31 | C26 | C27 | 120.8° | 120.0° |
| C26 | C31 | H25 | 120.8° | 120.0° |
| C31 | C30 | C29 | 121.2° | 120.0° |
| C31 | C30 | H24 | 119.4° | 120.0° |
| C30 | C31 | H25 | 120.8° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.1° |
| C3 | C2 | H13 | 119.6° | 119.7° |
| C2 | C3 | H14 | 120.2° | 120.0° |
| C26 | C27 | C28 | 120.5° | 120.0° |
| C26 | C27 | H22 | 119.8° | 120.0° |
| C3 | C4 | N7 | 116.3° | 121.4° |
| C4 | C3 | H14 | 120.3° | 120.0° |
| C4 | N7 | C8 | 121.0° | 120.7° |
| C4 | N7 | C17 | 119.8° | 119.6° |
| C30 | C29 | C28 | 120.5° | 120.0° |
| C30 | C29 | H23 | 119.8° | 120.0° |
| C29 | C30 | H24 | 119.4° | 120.0° |
| N7 | C8 | O16 | 118.7° | 118.5° |
| C8 | N7 | C17 | 119.2° | 119.6° |
| N7 | C17 | H3 | 109.5° | 109.5° |
| N7 | C17 | H4 | 109.5° | 109.4° |
| N7 | C17 | H5 | 109.4° | 109.5° |
| C27 | C28 | C29 | 118.6° | 120.0° |
| C27 | C28 | H12 | 120.7° | 120.0° |
| C28 | C27 | H22 | 119.8° | 120.0° |
| C29 | C28 | H12 | 120.7° | 120.0° |
| C28 | C29 | H23 | 119.8° | 119.9° |
| H1 | C15 | H2 | 109.5° | 109.4° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H3 | C17 | H5 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.4° | 109.8° |
| H8 | C21 | H9 | 109.5° | 109.6° |
| H10 | C22 | H11 | 109.5° | 109.2° |
| H15 | C11 | H16 | 109.4° | 109.4° |
| H15 | C11 | H17 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C19 | C20 | C18 | 124.6° | 180.0° |
| O24 | C19 | C20 | C21 | 174.4° | 137.3° |
| O24 | C19 | C18 | C12 | 66.4° | 11.8° |
| O24 | C19 | C18 | C23 | 169.7° | 168.2° |
| O24 | C19 | C20 | H6 | 53.9° | 103.2° |
| O24 | C19 | C20 | H7 | 65.1° | 17.8° |
| O14 | C12 | C18 | C19 | 69.7° | 113.9° |
| O14 | C12 | C18 | C1 | 125.2° | 180.0° |
| O14 | C12 | C18 | C23 | 169.1° | 66.1° |
| O14 | C12 | C1 | C6 | 58.0° | 5.1° |
| O14 | C12 | C1 | C2 | 118.1° | 174.9° |
| C11 | C6 | C1 | C12 | 3.2° | 0.1° |
| C11 | C6 | C1 | C5 | 179.0° | 180.0° |
| C11 | C6 | C1 | C2 | 179.1° | 180.0° |
| C11 | C6 | C5 | C10 | 1.1° | 0.0° |
| C11 | C6 | C5 | C4 | 179.5° | 180.0° |
| C6 | C11 | H15 | H16 | 120.0° | 120.0° |
| C6 | C11 | H15 | H17 | 120.0° | 120.0° |
| C6 | C11 | H16 | H17 | 120.0° | 120.0° |
| C19 | C20 | C21 | H6 | 120.5° | 119.6° |
| C19 | C20 | C21 | H7 | 120.5° | 119.5° |
| C20 | C19 | C18 | C12 | 169.4° | 168.2° |
| C20 | C19 | C18 | C23 | 45.5° | 11.7° |
| C19 | C20 | C21 | C22 | 1.1° | 63.3° |
| C19 | C20 | H6 | H7 | 118.6° | 120.9° |
| C19 | C20 | C21 | H8 | 121.7° | 56.7° |
| C19 | C20 | C21 | H9 | 119.6° | 176.9° |
| C18 | C19 | C20 | C21 | 49.8° | 42.7° |
| C19 | C18 | C12 | C23 | 121.2° | 179.9° |
| C19 | C18 | C12 | C1 | 165.2° | 66.0° |
| C19 | C18 | C23 | C22 | 6.3° | 0.5° |
| C19 | C18 | C23 | O25 | 129.5° | 179.5° |
| C18 | C19 | C20 | H6 | 70.6° | 76.9° |
| C18 | C19 | C20 | H7 | 170.3° | 162.2° |
| C20 | C21 | C22 | H8 | 120.6° | 120.0° |
| C20 | C21 | C22 | H9 | 120.6° | 119.9° |
| C20 | C21 | C22 | C23 | 49.8° | 53.5° |
| C21 | C20 | H6 | H7 | 118.6° | 121.0° |
| C20 | C21 | H8 | H9 | 118.1° | 120.1° |
| C20 | C21 | C22 | H10 | 170.2° | 173.8° |
| C20 | C21 | C22 | H11 | 70.6° | 66.9° |
| O13 | C10 | C5 | C6 | 1.1° | 0.3° |
| O13 | C10 | C5 | N9 | 179.1° | 179.7° |
| O13 | C10 | C5 | C4 | 179.7° | 179.7° |
| O13 | C10 | N9 | C15 | 1.7° | 0.3° |
| O13 | C10 | N9 | C8 | 179.5° | 179.7° |
| C18 | C12 | C1 | C6 | 68.0° | 174.8° |
| C18 | C12 | C1 | C2 | 115.9° | 5.2° |
| C12 | C18 | C23 | C22 | 108.4° | 179.4° |
| C12 | C18 | C23 | O25 | 14.8° | 0.6° |
| C23 | C18 | C12 | C1 | 44.0° | 113.9° |
| C18 | C23 | C22 | C21 | 54.0° | 22.1° |
| C18 | C23 | C22 | O25 | 124.8° | 180.0° |
| C18 | C23 | C22 | H10 | 174.3° | 142.4° |
| C18 | C23 | C22 | H11 | 66.4° | 98.3° |
| C18 | C23 | O25 | H28 | 180.0° | 1.2° |
| C12 | C1 | C6 | C2 | 175.9° | 180.0° |
| C12 | C1 | C6 | C5 | 177.8° | 180.0° |
| C12 | C1 | C2 | C3 | 177.7° | 180.0° |
| C12 | C1 | C2 | H13 | 2.3° | 0.0° |
| C1 | C6 | C5 | C10 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.5° | 0.0° |
| C6 | C1 | C2 | C3 | 1.4° | 0.0° |
| C6 | C1 | C2 | H13 | 178.6° | 180.0° |
| C1 | C6 | C11 | H15 | 89.5° | 86.4° |
| C1 | C6 | C11 | H16 | 150.5° | 153.6° |
| C1 | C6 | C11 | H17 | 30.5° | 33.7° |
| C5 | C6 | C1 | C2 | 1.9° | 0.0° |
| C6 | C5 | C10 | C4 | 178.5° | 180.0° |
| C6 | C5 | C10 | N9 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | N7 | 179.4° | 180.0° |
| C5 | C6 | C11 | H15 | 89.4° | 93.7° |
| C5 | C6 | C11 | H16 | 30.5° | 26.3° |
| C5 | C6 | C11 | H17 | 150.5° | 146.3° |
| C1 | C2 | C3 | H13 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H14 | 179.6° | 180.0° |
| C5 | C10 | N9 | C15 | 179.2° | 180.0° |
| C5 | C10 | N9 | C8 | 1.4° | 0.0° |
| C10 | C5 | C4 | C3 | 179.1° | 180.0° |
| C10 | C5 | C4 | N7 | 0.8° | 0.0° |
| N9 | C10 | C5 | C4 | 1.3° | 0.0° |
| C10 | N9 | C15 | C8 | 177.8° | 180.0° |
| C10 | N9 | C15 | C26 | 111.8° | 90.0° |
| C10 | N9 | C8 | N7 | 0.9° | 0.1° |
| C10 | N9 | C8 | O16 | 179.4° | 179.9° |
| C10 | N9 | C15 | H1 | 127.1° | 30.0° |
| C10 | N9 | C15 | H2 | 9.3° | 149.9° |
| C21 | C22 | C23 | H10 | 120.4° | 120.4° |
| C21 | C22 | C23 | H11 | 120.4° | 120.4° |
| C21 | C22 | C23 | O25 | 178.7° | 158.0° |
| C22 | C21 | C20 | H6 | 119.4° | 56.3° |
| C22 | C21 | C20 | H7 | 121.6° | 177.2° |
| C22 | C21 | H8 | H9 | 118.2° | 120.1° |
| C21 | C22 | H10 | H11 | 118.8° | 119.3° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | N7 | 179.9° | 180.0° |
| C5 | C4 | N7 | C8 | 0.3° | 0.1° |
| C5 | C4 | N7 | C17 | 179.4° | 180.0° |
| C5 | C4 | C3 | H14 | 180.0° | 180.0° |
| N9 | C15 | C26 | H1 | 121.1° | 120.0° |
| N9 | C15 | C26 | H2 | 121.1° | 120.0° |
| N9 | C15 | C26 | C31 | 115.5° | 90.2° |
| N9 | C15 | C26 | C27 | 66.4° | 90.0° |
| C15 | N9 | C8 | N7 | 178.6° | 179.9° |
| C15 | N9 | C8 | O16 | 1.8° | 0.1° |
| N9 | C15 | H1 | H2 | 116.4° | 120.0° |
| C26 | C15 | N9 | C8 | 70.5° | 90.0° |
| C15 | C26 | C31 | C27 | 178.1° | 179.8° |
| C15 | C26 | C31 | C30 | 178.9° | 180.0° |
| C15 | C26 | C27 | C28 | 179.3° | 180.0° |
| C26 | C15 | H1 | H2 | 116.5° | 120.0° |
| C15 | C26 | C27 | H22 | 0.7° | 0.0° |
| C15 | C26 | C31 | H25 | 1.1° | 0.1° |
| C23 | C22 | C21 | H8 | 70.8° | 66.5° |
| C23 | C22 | C21 | H9 | 170.4° | 173.4° |
| C23 | C22 | H10 | H11 | 118.8° | 119.2° |
| C22 | C23 | O25 | H28 | 54.3° | 178.8° |
| O25 | C23 | C22 | H10 | 60.9° | 37.6° |
| O25 | C23 | C22 | H11 | 58.3° | 81.6° |
| N9 | C8 | N7 | C4 | 0.3° | 0.1° |
| N9 | C8 | N7 | O16 | 179.7° | 179.8° |
| N9 | C8 | N7 | C17 | 179.4° | 179.9° |
| C8 | N9 | C15 | H1 | 50.7° | 150.0° |
| C8 | N9 | C15 | H2 | 168.4° | 30.1° |
| C26 | C31 | C30 | H25 | 180.0° | 180.0° |
| C26 | C31 | C30 | C29 | 0.2° | 0.0° |
| C31 | C26 | C27 | C28 | 1.2° | 0.3° |
| C31 | C26 | C15 | H1 | 123.4° | 29.8° |
| C31 | C26 | C15 | H2 | 5.7° | 149.7° |
| C31 | C26 | C27 | H22 | 178.8° | 179.8° |
| C26 | C31 | C30 | H24 | 179.7° | 179.8° |
| C30 | C31 | C26 | C27 | 0.8° | 0.3° |
| C31 | C30 | C29 | H24 | 180.0° | 179.8° |
| C31 | C30 | C29 | C28 | 0.8° | 0.2° |
| C31 | C30 | C29 | H23 | 179.2° | 180.0° |
| C2 | C3 | C4 | H14 | 180.0° | 180.0° |
| C2 | C3 | C4 | N7 | 179.9° | 180.0° |
| C26 | C27 | C28 | H22 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.7° | 0.0° |
| C27 | C26 | C15 | H1 | 54.7° | 150.0° |
| C27 | C26 | C15 | H2 | 172.5° | 30.0° |
| C26 | C27 | C28 | H12 | 179.3° | 180.0° |
| C27 | C26 | C31 | H25 | 179.2° | 179.7° |
| C3 | C4 | N7 | C8 | 179.6° | 179.9° |
| C3 | C4 | N7 | C17 | 0.7° | 0.0° |
| C4 | C3 | C2 | H13 | 179.6° | 180.0° |
| C4 | N7 | C8 | C17 | 179.7° | 179.9° |
| C4 | N7 | C8 | O16 | 180.0° | 179.9° |
| C4 | N7 | C17 | H3 | 180.0° | 90.0° |
| C4 | N7 | C17 | H4 | 60.0° | 150.0° |
| C4 | N7 | C17 | H5 | 60.0° | 30.0° |
| N7 | C4 | C3 | H14 | 0.1° | 0.0° |
| C30 | C29 | C28 | C27 | 0.4° | 0.2° |
| C30 | C29 | C28 | H23 | 180.0° | 179.8° |
| C30 | C29 | C28 | H12 | 179.7° | 179.8° |
| C29 | C30 | C31 | H25 | 179.8° | 180.0° |
| C8 | N7 | C17 | H3 | 0.3° | 90.1° |
| C8 | N7 | C17 | H4 | 119.8° | 29.9° |
| C8 | N7 | C17 | H5 | 120.3° | 149.9° |
| O16 | C8 | N7 | C17 | 0.3° | 0.1° |
| N7 | C17 | H3 | H4 | 120.0° | 120.0° |
| N7 | C17 | H3 | H5 | 120.0° | 120.0° |
| N7 | C17 | H4 | H5 | 120.0° | 120.0° |
| C27 | C28 | C29 | H12 | 180.0° | 180.0° |
| C27 | C28 | C29 | H23 | 179.6° | 180.0° |
| C29 | C28 | C27 | H22 | 179.3° | 180.0° |
| C28 | C29 | C30 | H24 | 179.2° | 180.0° |
| H3 | C17 | H4 | H5 | 120.0° | 120.0° |
| H6 | C20 | C21 | H8 | 1.2° | 176.2° |
| H6 | C20 | C21 | H9 | 119.9° | 63.6° |
| H7 | C20 | C21 | H8 | 117.9° | 62.8° |
| H7 | C20 | C21 | H9 | 0.9° | 57.4° |
| H8 | C21 | C22 | H10 | 49.6° | 53.9° |
| H8 | C21 | C22 | H11 | 168.9° | 173.1° |
| H9 | C21 | C22 | H10 | 69.2° | 66.3° |
| H9 | C21 | C22 | H11 | 50.1° | 53.0° |
| H12 | C28 | C27 | H22 | 0.7° | 0.0° |
| H12 | C28 | C29 | H23 | 0.3° | 0.0° |
| H13 | C2 | C3 | H14 | 0.4° | 0.0° |
| H15 | C11 | H16 | H17 | 120.0° | 120.0° |
| H23 | C29 | C30 | H24 | 0.8° | 0.2° |
| H24 | C30 | C31 | H25 | 0.2° | 0.2° |
