8XS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | N18 | sing | 1.46Å | 1.45Å | |
| O15 | C6 | doub | 1.22Å | 1.22Å | |
| N18 | C6 | sing | 1.35Å | 1.33Å | |
| C6 | C1 | sing | 1.47Å | 1.47Å | |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.37Å | Aromatic |
| C19 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C27 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C3 | sing | 1.48Å | 1.46Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| C7 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| F25 | C22 | sing | 1.35Å | 1.36Å | |
| C22 | C24 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | C9 | sing | 1.48Å | 1.49Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C2 | sing | 1.47Å | 1.47Å | |
| C10 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | O4 | sing | 1.34Å | 1.38Å | Aromatic |
| C9 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C8 | sing | 1.48Å | 1.50Å | |
| O16 | C8 | doub | 1.22Å | 1.23Å | |
| C5 | O4 | sing | 1.35Å | 1.38Å | Aromatic |
| C5 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | O21 | sing | 1.35Å | 1.31Å | |
| C17 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H31 | sing | 1.08Å | 1.08Å | |
| C17 | H33 | sing | 1.08Å | 1.08Å | |
| C19 | H35 | sing | 1.08Å | 1.08Å | |
| C20 | H36 | sing | 1.08Å | 1.08Å | |
| C23 | H38 | sing | 1.08Å | 1.08Å | |
| C24 | H39 | sing | 1.08Å | 1.08Å | |
| C27 | H41 | sing | 1.08Å | 1.08Å | |
| C7 | H30 | sing | 1.08Å | 1.08Å | |
| C14 | H32 | sing | 1.08Å | 1.08Å | |
| N18 | H34 | sing | 0.97Å | 1.00Å | |
| O21 | H37 | sing | 0.97Å | 0.95Å | |
| C26 | H40 | sing | 1.08Å | 1.08Å | |
| C28 | H42 | sing | 1.08Å | 1.08Å | |
| C29 | H44 | sing | 1.09Å | 1.10Å | |
| C29 | H45 | sing | 1.09Å | 1.10Å | |
| C29 | H43 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | N18 | C6 | 122.3° | 120.0° |
| C29 | N18 | H34 | 118.8° | 120.0° |
| N18 | C29 | H44 | 109.5° | 109.5° |
| N18 | C29 | H45 | 109.5° | 109.5° |
| N18 | C29 | H43 | 109.5° | 109.5° |
| O15 | C6 | N18 | 123.2° | 120.0° |
| O15 | C6 | C1 | 120.0° | 120.0° |
| N18 | C6 | C1 | 116.8° | 120.0° |
| C6 | N18 | H34 | 118.9° | 120.0° |
| C6 | C1 | C3 | 125.0° | 127.3° |
| C6 | C1 | C2 | 128.5° | 127.3° |
| C27 | C28 | C26 | 120.3° | 120.3° |
| C28 | C27 | C12 | 120.8° | 120.2° |
| C28 | C27 | H41 | 119.6° | 119.9° |
| C27 | C28 | H42 | 119.9° | 119.9° |
| C28 | C26 | C11 | 120.3° | 120.1° |
| C28 | C26 | H40 | 119.8° | 120.0° |
| C26 | C28 | H42 | 119.9° | 119.8° |
| C19 | C23 | C22 | 118.4° | 120.1° |
| C23 | C19 | C10 | 121.0° | 119.8° |
| C23 | C19 | H35 | 119.5° | 120.1° |
| C19 | C23 | H38 | 120.8° | 119.9° |
| C23 | C22 | F25 | 118.4° | 119.8° |
| C23 | C22 | C24 | 122.9° | 120.3° |
| C22 | C23 | H38 | 120.8° | 120.0° |
| C19 | C10 | C2 | 120.3° | 120.1° |
| C19 | C10 | C20 | 118.5° | 119.7° |
| C10 | C19 | H35 | 119.5° | 120.0° |
| C27 | C12 | C9 | 121.2° | 120.0° |
| C27 | C12 | C13 | 118.3° | 119.9° |
| C12 | C27 | H41 | 119.6° | 119.9° |
| C3 | C1 | C2 | 106.4° | 105.4° |
| C1 | C3 | C7 | 135.6° | 133.9° |
| C1 | C3 | C5 | 105.4° | 105.7° |
| C1 | C2 | C10 | 134.2° | 125.3° |
| C1 | C2 | O4 | 111.0° | 109.4° |
| C3 | C7 | C9 | 120.1° | 119.6° |
| C7 | C3 | C5 | 118.9° | 120.4° |
| C3 | C7 | H30 | 120.0° | 120.2° |
| C7 | C9 | C12 | 120.5° | 120.1° |
| C7 | C9 | C17 | 118.6° | 119.9° |
| C9 | C7 | H30 | 120.0° | 120.2° |
| C26 | C11 | C13 | 119.1° | 119.8° |
| C26 | C11 | C8 | 120.5° | 120.1° |
| C11 | C26 | H40 | 119.8° | 119.9° |
| C3 | C5 | O4 | 110.7° | 108.1° |
| C3 | C5 | C14 | 122.6° | 119.4° |
| F25 | C22 | C24 | 118.7° | 119.9° |
| C22 | C24 | C20 | 118.3° | 120.1° |
| C22 | C24 | H39 | 120.8° | 119.9° |
| C9 | C12 | C13 | 120.3° | 120.1° |
| C12 | C9 | C17 | 120.7° | 120.0° |
| C12 | C13 | C11 | 121.2° | 119.8° |
| C12 | C13 | H31 | 119.4° | 120.1° |
| C2 | C10 | C20 | 121.1° | 120.2° |
| C10 | C2 | O4 | 114.7° | 125.3° |
| C10 | C20 | C24 | 120.9° | 119.9° |
| C10 | C20 | H36 | 119.6° | 120.1° |
| C2 | O4 | C5 | 106.4° | 111.4° |
| C9 | C17 | C14 | 121.9° | 120.5° |
| C9 | C17 | H33 | 119.0° | 119.7° |
| C13 | C11 | C8 | 120.4° | 120.1° |
| C11 | C13 | H31 | 119.4° | 120.1° |
| C11 | C8 | O16 | 121.6° | 120.0° |
| C11 | C8 | O21 | 115.8° | 120.0° |
| O16 | C8 | O21 | 122.5° | 120.0° |
| O4 | C5 | C14 | 126.7° | 132.5° |
| C5 | C14 | C17 | 117.8° | 120.2° |
| C5 | C14 | H32 | 121.1° | 119.9° |
| C24 | C20 | H36 | 119.5° | 120.0° |
| C20 | C24 | H39 | 120.9° | 119.9° |
| C8 | O21 | H37 | 109.5° | 117.0° |
| C14 | C17 | H33 | 119.0° | 119.8° |
| C17 | C14 | H32 | 121.1° | 119.9° |
| H44 | C29 | H45 | 109.5° | 109.4° |
| H44 | C29 | H43 | 109.4° | 109.5° |
| H45 | C29 | H43 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | N18 | C6 | O15 | 1.9° | 0.1° |
| C29 | N18 | C6 | H34 | 180.0° | 179.9° |
| C29 | N18 | C6 | C1 | 178.5° | 180.0° |
| N18 | C29 | H44 | H45 | 120.0° | 120.0° |
| N18 | C29 | H44 | H43 | 120.0° | 120.1° |
| N18 | C29 | H45 | H43 | 120.0° | 120.0° |
| O15 | C6 | N18 | C1 | 179.7° | 179.9° |
| O15 | C6 | C1 | C3 | 68.8° | 90.0° |
| O15 | C6 | C1 | C2 | 110.3° | 90.0° |
| O15 | C6 | N18 | H34 | 178.1° | 180.0° |
| N18 | C6 | C1 | C3 | 111.5° | 90.0° |
| N18 | C6 | C1 | C2 | 69.4° | 90.1° |
| C6 | N18 | C29 | H44 | 180.0° | 180.0° |
| C6 | N18 | C29 | H45 | 60.0° | 60.0° |
| C6 | N18 | C29 | H43 | 60.0° | 60.0° |
| C6 | C1 | C3 | C2 | 179.3° | 180.0° |
| C6 | C1 | C3 | C7 | 3.0° | 0.0° |
| C6 | C1 | C3 | C5 | 179.3° | 180.0° |
| C6 | C1 | C2 | C10 | 0.9° | 0.0° |
| C6 | C1 | C2 | O4 | 179.8° | 180.0° |
| C1 | C6 | N18 | H34 | 1.6° | 0.1° |
| C27 | C28 | C26 | H42 | 180.0° | 179.6° |
| C28 | C27 | C12 | H41 | 180.0° | 180.0° |
| C27 | C28 | C26 | C11 | 0.7° | 0.3° |
| C28 | C27 | C12 | C9 | 173.7° | 180.0° |
| C28 | C27 | C12 | C13 | 1.1° | 0.1° |
| C27 | C28 | C26 | H40 | 179.3° | 179.7° |
| C26 | C28 | C27 | C12 | 0.3° | 0.4° |
| C28 | C26 | C11 | H40 | 180.0° | 180.0° |
| C28 | C26 | C11 | C13 | 0.4° | 0.0° |
| C28 | C26 | C11 | C8 | 178.2° | 180.0° |
| C26 | C28 | C27 | H41 | 179.7° | 179.6° |
| C19 | C23 | C22 | H38 | 180.0° | 179.9° |
| C23 | C19 | C10 | H35 | 180.0° | 179.8° |
| C19 | C23 | C22 | F25 | 174.8° | 179.7° |
| C19 | C23 | C22 | C24 | 2.6° | 0.5° |
| C23 | C19 | C10 | C2 | 177.3° | 179.7° |
| C23 | C19 | C10 | C20 | 0.7° | 0.2° |
| C22 | C23 | C19 | C10 | 2.3° | 0.0° |
| C23 | C22 | F25 | C24 | 177.5° | 179.3° |
| C23 | C22 | C24 | C20 | 1.3° | 0.7° |
| C22 | C23 | C19 | H35 | 177.8° | 179.8° |
| C23 | C22 | C24 | H39 | 178.6° | 179.9° |
| C19 | C10 | C2 | C1 | 15.7° | 180.0° |
| C19 | C10 | C2 | C20 | 178.0° | 179.9° |
| C19 | C10 | C2 | O4 | 165.1° | 0.0° |
| C19 | C10 | C20 | C24 | 0.6° | 0.0° |
| C19 | C10 | C20 | H36 | 179.4° | 180.0° |
| C10 | C19 | C23 | H38 | 177.7° | 179.9° |
| C27 | C12 | C9 | C7 | 35.7° | 0.0° |
| C27 | C12 | C9 | C13 | 174.6° | 179.9° |
| C27 | C12 | C9 | C17 | 139.0° | 179.9° |
| C27 | C12 | C13 | C11 | 2.2° | 0.2° |
| C27 | C12 | C13 | H31 | 177.8° | 180.0° |
| C12 | C27 | C28 | H42 | 179.6° | 180.0° |
| C1 | C3 | C7 | C5 | 175.9° | 180.0° |
| C1 | C3 | C7 | C9 | 171.5° | 179.2° |
| C3 | C1 | C2 | C10 | 179.8° | 180.0° |
| C3 | C1 | C2 | O4 | 0.6° | 0.0° |
| C1 | C3 | C5 | O4 | 1.8° | 0.0° |
| C1 | C3 | C5 | C14 | 175.3° | 179.4° |
| C1 | C3 | C7 | H30 | 8.5° | 0.0° |
| C2 | C1 | C3 | C7 | 177.7° | 180.0° |
| C2 | C1 | C3 | C5 | 1.4° | 0.0° |
| C1 | C2 | C10 | O4 | 179.2° | 180.0° |
| C1 | C2 | C10 | C20 | 162.3° | 0.0° |
| C1 | C2 | O4 | C5 | 0.5° | 0.0° |
| C3 | C7 | C9 | H30 | 180.0° | 179.1° |
| C3 | C7 | C9 | C12 | 171.2° | 179.5° |
| C3 | C7 | C9 | C17 | 3.5° | 0.6° |
| C7 | C3 | C5 | O4 | 178.8° | 180.0° |
| C7 | C3 | C5 | C14 | 1.8° | 0.6° |
| C9 | C7 | C3 | C5 | 4.4° | 0.9° |
| C7 | C9 | C12 | C17 | 174.6° | 179.9° |
| C7 | C9 | C12 | C13 | 149.7° | 180.0° |
| C7 | C9 | C17 | C14 | 0.1° | 0.1° |
| C7 | C9 | C17 | H33 | 179.9° | 179.7° |
| C26 | C11 | C13 | C12 | 1.9° | 0.2° |
| C26 | C11 | C13 | C8 | 178.6° | 180.0° |
| C26 | C11 | C8 | O16 | 5.1° | 180.0° |
| C26 | C11 | C8 | O21 | 175.9° | 0.0° |
| C26 | C11 | C13 | H31 | 178.2° | 180.0° |
| C11 | C26 | C28 | H42 | 179.3° | 180.0° |
| C3 | C5 | O4 | C2 | 1.4° | 0.0° |
| C3 | C5 | O4 | C14 | 176.9° | 179.3° |
| C3 | C5 | C14 | C17 | 1.7° | 0.1° |
| C5 | C3 | C7 | H30 | 175.6° | 180.0° |
| C3 | C5 | C14 | H32 | 178.2° | 180.0° |
| F25 | C22 | C24 | C20 | 176.1° | 180.0° |
| F25 | C22 | C23 | H38 | 5.2° | 0.2° |
| F25 | C22 | C24 | H39 | 3.9° | 0.8° |
| C22 | C24 | C20 | C10 | 0.3° | 0.5° |
| C22 | C24 | C20 | H39 | 180.0° | 179.2° |
| C22 | C24 | C20 | H36 | 179.7° | 179.5° |
| C24 | C22 | C23 | H38 | 177.4° | 179.5° |
| C9 | C12 | C13 | C11 | 172.6° | 179.7° |
| C12 | C9 | C17 | C14 | 174.8° | 180.0° |
| C9 | C12 | C13 | H31 | 7.4° | 0.1° |
| C12 | C9 | C17 | H33 | 5.2° | 0.2° |
| C9 | C12 | C27 | H41 | 6.4° | 0.0° |
| C12 | C9 | C7 | H30 | 8.8° | 0.3° |
| C13 | C12 | C9 | C17 | 35.7° | 0.0° |
| C12 | C13 | C11 | H31 | 180.0° | 179.8° |
| C12 | C13 | C11 | C8 | 176.7° | 179.7° |
| C13 | C12 | C27 | H41 | 178.9° | 179.9° |
| C10 | C2 | O4 | C5 | 178.9° | 180.0° |
| C2 | C10 | C20 | C24 | 178.7° | 179.9° |
| C2 | C10 | C19 | H35 | 2.6° | 0.1° |
| C2 | C10 | C20 | H36 | 1.4° | 0.0° |
| C20 | C10 | C2 | O4 | 16.9° | 180.0° |
| C10 | C20 | C24 | H36 | 180.0° | 180.0° |
| C20 | C10 | C19 | H35 | 179.3° | 180.0° |
| C10 | C20 | C24 | H39 | 179.7° | 179.7° |
| C2 | O4 | C5 | C14 | 175.5° | 179.3° |
| C9 | C17 | C14 | C5 | 2.6° | 0.2° |
| C9 | C17 | C14 | H33 | 180.0° | 179.8° |
| C17 | C9 | C7 | H30 | 176.5° | 179.7° |
| C9 | C17 | C14 | H32 | 177.3° | 179.7° |
| C13 | C11 | C8 | O16 | 176.4° | 0.0° |
| C13 | C11 | C8 | O21 | 2.7° | 180.0° |
| C13 | C11 | C26 | H40 | 179.6° | 180.0° |
| C11 | C8 | O16 | O21 | 179.0° | 180.0° |
| C8 | C11 | C13 | H31 | 3.3° | 0.1° |
| C11 | C8 | O21 | H37 | 179.1° | 180.0° |
| C8 | C11 | C26 | H40 | 1.8° | 0.0° |
| O16 | C8 | O21 | H37 | 0.0° | 0.0° |
| O4 | C5 | C14 | C17 | 174.8° | 179.4° |
| O4 | C5 | C14 | H32 | 5.2° | 0.7° |
| C5 | C14 | C17 | H32 | 180.0° | 179.9° |
| C5 | C14 | C17 | H33 | 177.3° | 180.0° |
| H33 | C17 | C14 | H32 | 2.7° | 0.1° |
| H35 | C19 | C23 | H38 | 2.3° | 0.3° |
| H36 | C20 | C24 | H39 | 0.3° | 0.3° |
| H41 | C27 | C28 | H42 | 0.3° | 0.0° |
| H34 | N18 | C29 | H44 | 0.0° | 0.1° |
| H34 | N18 | C29 | H45 | 120.0° | 120.1° |
| H34 | N18 | C29 | H43 | 120.0° | 120.0° |
| H40 | C26 | C28 | H42 | 0.7° | 0.1° |
| H44 | C29 | H45 | H43 | 120.0° | 120.0° |
