A1IJD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL15 | C8 | sing | 1.74Å | 1.73Å | |
| C8 | C7 | doub | 1.37Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| O5 | C4 | doub | 1.22Å | 1.23Å | |
| O13 | C9 | sing | 1.36Å | 1.37Å | |
| O13 | C14 | sing | 1.43Å | 1.42Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C4 | sing | 1.47Å | 1.48Å | |
| C6 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.47Å | 1.48Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N12 | sing | 1.38Å | 1.39Å | |
| C3 | C16 | sing | 1.48Å | 1.49Å | |
| C3 | C2 | doub | 1.36Å | 1.40Å | |
| C16 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | O22 | sing | 1.36Å | 1.40Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| O22 | C23 | sing | 1.36Å | 1.40Å | |
| N12 | C2 | sing | 1.35Å | 1.38Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | O29 | sing | 1.36Å | 1.41Å | |
| O29 | C30 | sing | 1.43Å | 1.33Å | |
| F33 | C30 | sing | 1.40Å | 1.32Å | |
| C30 | F32 | sing | 1.40Å | 1.32Å | |
| C30 | F31 | sing | 1.40Å | 1.32Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C14 | H14C | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL15 | C8 | C7 | 119.1° | 119.8° |
| CL15 | C8 | C9 | 119.5° | 119.8° |
| C7 | C8 | C9 | 121.4° | 120.5° |
| C8 | C7 | C6 | 119.8° | 119.7° |
| C8 | C7 | H7 | 120.1° | 120.2° |
| C8 | C9 | O13 | 116.7° | 119.7° |
| C8 | C9 | C10 | 119.1° | 120.6° |
| C7 | C6 | C4 | 120.6° | 121.5° |
| C7 | C6 | C11 | 119.2° | 120.3° |
| C6 | C7 | H7 | 120.1° | 120.2° |
| O5 | C4 | C6 | 121.6° | 121.6° |
| O5 | C4 | C3 | 122.0° | 121.5° |
| C9 | O13 | C14 | 117.8° | 117.0° |
| O13 | C9 | C10 | 124.2° | 119.7° |
| O13 | C14 | H14C | 109.5° | 109.4° |
| O13 | C14 | H14B | 109.5° | 109.5° |
| O13 | C14 | H14A | 109.5° | 109.5° |
| C9 | C10 | C11 | 120.6° | 119.8° |
| C9 | C10 | H10 | 119.7° | 120.1° |
| C4 | C6 | C11 | 120.2° | 118.2° |
| C6 | C4 | C3 | 116.4° | 116.9° |
| C6 | C11 | C10 | 119.9° | 119.2° |
| C6 | C11 | N12 | 119.5° | 119.8° |
| C4 | C3 | C16 | 118.3° | 120.6° |
| C4 | C3 | C2 | 120.4° | 118.8° |
| C18 | C17 | C16 | 120.8° | 119.9° |
| C17 | C18 | C19 | 119.8° | 120.1° |
| C18 | C17 | H17 | 119.6° | 120.0° |
| C17 | C18 | H18 | 120.1° | 119.9° |
| C17 | C16 | C3 | 120.7° | 120.1° |
| C17 | C16 | C21 | 118.6° | 119.9° |
| C16 | C17 | H17 | 119.6° | 120.1° |
| C18 | C19 | O22 | 120.2° | 119.9° |
| C18 | C19 | C20 | 120.1° | 120.1° |
| C19 | C18 | H18 | 120.1° | 120.0° |
| C10 | C11 | N12 | 120.6° | 121.0° |
| C11 | C10 | H10 | 119.7° | 120.1° |
| C11 | N12 | C2 | 123.5° | 121.9° |
| C11 | N12 | H12 | 118.3° | 119.0° |
| C16 | C3 | C2 | 121.3° | 120.6° |
| C3 | C16 | C21 | 120.6° | 120.1° |
| C3 | C2 | N12 | 120.1° | 121.8° |
| C3 | C2 | C1 | 126.0° | 119.1° |
| C16 | C21 | C20 | 120.9° | 120.0° |
| C16 | C21 | H21 | 119.6° | 120.0° |
| O22 | C19 | C20 | 119.6° | 119.9° |
| C19 | O22 | C23 | 120.0° | 118.0° |
| C19 | C20 | C21 | 119.8° | 120.1° |
| C19 | C20 | H20 | 120.1° | 120.0° |
| O22 | C23 | C28 | 120.1° | 120.0° |
| O22 | C23 | C24 | 119.7° | 120.1° |
| N12 | C2 | C1 | 113.9° | 119.1° |
| C2 | N12 | H12 | 118.3° | 119.1° |
| C2 | C1 | H1B | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C21 | C20 | H20 | 120.1° | 120.0° |
| C20 | C21 | H21 | 119.6° | 120.0° |
| C28 | C23 | C24 | 120.3° | 120.0° |
| C23 | C28 | C27 | 119.9° | 119.9° |
| C23 | C28 | H28 | 120.1° | 120.0° |
| C23 | C24 | C25 | 119.9° | 120.0° |
| C23 | C24 | H24 | 120.1° | 119.9° |
| C28 | C27 | C26 | 119.9° | 120.0° |
| C27 | C28 | H28 | 120.1° | 120.0° |
| C28 | C27 | H27 | 120.0° | 120.0° |
| C24 | C25 | C26 | 119.9° | 120.0° |
| C25 | C24 | H24 | 120.0° | 120.0° |
| C24 | C25 | H25 | 120.1° | 120.0° |
| C27 | C26 | C25 | 120.2° | 120.0° |
| C27 | C26 | O29 | 120.0° | 120.0° |
| C26 | C27 | H27 | 120.1° | 120.0° |
| C25 | C26 | O29 | 119.8° | 120.0° |
| C26 | C25 | H25 | 120.1° | 120.0° |
| C26 | O29 | C30 | 117.5° | 117.0° |
| O29 | C30 | F33 | 111.8° | 109.5° |
| O29 | C30 | F32 | 111.5° | 109.5° |
| O29 | C30 | F31 | 111.7° | 109.5° |
| F33 | C30 | F32 | 107.3° | 109.5° |
| F33 | C30 | F31 | 107.2° | 109.5° |
| F32 | C30 | F31 | 107.1° | 109.4° |
| H1B | C1 | H1A | 109.5° | 109.4° |
| H1B | C1 | H1C | 109.4° | 109.5° |
| H1A | C1 | H1C | 109.5° | 109.5° |
| H14C | C14 | H14B | 109.4° | 109.4° |
| H14C | C14 | H14A | 109.5° | 109.5° |
| H14B | C14 | H14A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL15 | C8 | C7 | C9 | 179.6° | 179.9° |
| CL15 | C8 | C7 | C6 | 179.5° | 180.0° |
| CL15 | C8 | C9 | O13 | 1.0° | 0.0° |
| CL15 | C8 | C9 | C10 | 179.5° | 179.9° |
| CL15 | C8 | C7 | H7 | 0.6° | 0.1° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | O13 | 179.3° | 179.8° |
| C7 | C8 | C9 | C10 | 0.1° | 0.2° |
| C8 | C7 | C6 | C4 | 179.1° | 179.8° |
| C8 | C7 | C6 | C11 | 0.1° | 0.1° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C8 | C9 | O13 | C10 | 179.4° | 179.9° |
| C8 | C9 | O13 | C14 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C9 | C8 | C7 | H7 | 179.8° | 179.9° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C7 | C6 | C4 | O5 | 2.0° | 12.7° |
| C7 | C6 | C4 | C11 | 178.9° | 179.9° |
| C7 | C6 | C4 | C3 | 178.6° | 167.6° |
| C7 | C6 | C11 | C10 | 0.1° | 0.2° |
| C7 | C6 | C11 | N12 | 178.9° | 179.6° |
| O5 | C4 | C6 | C3 | 179.4° | 179.7° |
| O5 | C4 | C6 | C11 | 179.1° | 167.4° |
| O5 | C4 | C3 | C16 | 1.0° | 12.9° |
| O5 | C4 | C3 | C2 | 179.2° | 167.2° |
| O13 | C9 | C10 | C11 | 179.4° | 180.0° |
| O13 | C9 | C10 | H10 | 0.6° | 0.0° |
| C9 | O13 | C14 | H14C | 180.0° | 180.0° |
| C9 | O13 | C14 | H14B | 60.0° | 60.0° |
| C9 | O13 | C14 | H14A | 60.0° | 60.0° |
| C14 | O13 | C9 | C10 | 0.5° | 0.0° |
| O13 | C14 | H14C | H14B | 120.0° | 120.0° |
| O13 | C14 | H14C | H14A | 120.0° | 120.0° |
| O13 | C14 | H14B | H14A | 120.0° | 120.0° |
| C9 | C10 | C11 | C6 | 0.0° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | N12 | 178.9° | 179.7° |
| C4 | C6 | C11 | C10 | 179.0° | 179.7° |
| C4 | C6 | C11 | N12 | 0.1° | 0.5° |
| C6 | C4 | C3 | C16 | 179.6° | 167.4° |
| C6 | C4 | C3 | C2 | 0.2° | 12.5° |
| C4 | C6 | C7 | H7 | 0.9° | 0.3° |
| C11 | C6 | C4 | C3 | 0.3° | 12.3° |
| C6 | C11 | C10 | N12 | 178.9° | 179.8° |
| C6 | C11 | N12 | C2 | 0.3° | 14.3° |
| C11 | C6 | C7 | H7 | 179.8° | 179.8° |
| C6 | C11 | C10 | H10 | 180.0° | 179.8° |
| C6 | C11 | N12 | H12 | 179.7° | 165.7° |
| C4 | C3 | C16 | C17 | 57.0° | 65.0° |
| C4 | C3 | C16 | C2 | 179.8° | 179.9° |
| C4 | C3 | C16 | C21 | 122.1° | 115.0° |
| C4 | C3 | C2 | N12 | 0.1° | 0.5° |
| C4 | C3 | C2 | C1 | 178.6° | 179.5° |
| C18 | C17 | C16 | H17 | 180.0° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C18 | C17 | C16 | C3 | 179.0° | 180.0° |
| C18 | C17 | C16 | C21 | 0.1° | 0.0° |
| C17 | C18 | C19 | O22 | 175.1° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.1° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C17 | C16 | C3 | C21 | 179.1° | 180.0° |
| C17 | C16 | C3 | C2 | 122.8° | 115.0° |
| C17 | C16 | C21 | C20 | 0.0° | 0.0° |
| C17 | C16 | C21 | H21 | 180.0° | 180.0° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C18 | C19 | O22 | C20 | 175.3° | 180.0° |
| C18 | C19 | O22 | C23 | 153.8° | 67.4° |
| C18 | C19 | C20 | C21 | 0.3° | 0.1° |
| C19 | C18 | C17 | H17 | 180.0° | 179.7° |
| C18 | C19 | C20 | H20 | 179.7° | 179.9° |
| C10 | C11 | N12 | C2 | 178.6° | 165.9° |
| C10 | C11 | N12 | H12 | 1.4° | 14.1° |
| C11 | N12 | C2 | C3 | 0.4° | 14.5° |
| C11 | N12 | C2 | H12 | 180.0° | 180.0° |
| C11 | N12 | C2 | C1 | 178.4° | 165.5° |
| N12 | C11 | C10 | H10 | 1.1° | 0.3° |
| C16 | C3 | C2 | N12 | 180.0° | 179.6° |
| C16 | C3 | C2 | C1 | 1.3° | 0.4° |
| C3 | C16 | C21 | C20 | 179.1° | 180.0° |
| C3 | C16 | C17 | H17 | 1.0° | 0.3° |
| C3 | C16 | C21 | H21 | 0.9° | 0.0° |
| C2 | C3 | C16 | C21 | 58.1° | 65.0° |
| C3 | C2 | N12 | C1 | 178.8° | 180.0° |
| C3 | C2 | N12 | H12 | 179.6° | 165.5° |
| C3 | C2 | C1 | H1B | 180.0° | 180.0° |
| C3 | C2 | C1 | H1A | 60.0° | 60.0° |
| C3 | C2 | C1 | H1C | 60.0° | 60.0° |
| C16 | C21 | C20 | C19 | 0.2° | 0.1° |
| C16 | C21 | C20 | H21 | 180.0° | 179.9° |
| C21 | C16 | C17 | H17 | 179.9° | 179.7° |
| C16 | C21 | C20 | H20 | 179.8° | 179.9° |
| O22 | C19 | C20 | C21 | 175.1° | 180.0° |
| C19 | O22 | C23 | C28 | 61.6° | 6.2° |
| C19 | O22 | C23 | C24 | 118.0° | 173.9° |
| O22 | C19 | C20 | H20 | 4.9° | 0.0° |
| O22 | C19 | C18 | H18 | 4.9° | 0.0° |
| C20 | C19 | O22 | C23 | 30.9° | 112.6° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| C20 | C19 | C18 | H18 | 179.8° | 180.0° |
| O22 | C23 | C28 | C24 | 179.7° | 179.9° |
| O22 | C23 | C28 | C27 | 179.7° | 179.5° |
| O22 | C23 | C24 | C25 | 179.7° | 180.0° |
| O22 | C23 | C24 | H24 | 0.3° | 0.2° |
| O22 | C23 | C28 | H28 | 0.3° | 0.3° |
| N12 | C2 | C1 | H1B | 1.2° | 0.0° |
| N12 | C2 | C1 | H1A | 121.2° | 120.0° |
| N12 | C2 | C1 | H1C | 118.8° | 120.0° |
| C1 | C2 | N12 | H12 | 1.6° | 14.5° |
| C2 | C1 | H1B | H1A | 120.0° | 119.9° |
| C2 | C1 | H1B | H1C | 120.0° | 120.0° |
| C2 | C1 | H1A | H1C | 120.0° | 120.0° |
| C23 | C28 | C27 | H28 | 180.0° | 179.2° |
| C28 | C23 | C24 | C25 | 0.0° | 0.1° |
| C23 | C28 | C27 | C26 | 0.0° | 0.8° |
| C28 | C23 | C24 | H24 | 180.0° | 179.7° |
| C23 | C28 | C27 | H27 | 179.9° | 179.3° |
| C24 | C23 | C28 | C27 | 0.0° | 0.6° |
| C23 | C24 | C25 | H24 | 180.0° | 179.8° |
| C23 | C24 | C25 | C26 | 0.0° | 0.2° |
| C24 | C23 | C28 | H28 | 180.0° | 179.7° |
| C23 | C24 | C25 | H25 | 180.0° | 179.8° |
| C28 | C27 | C26 | H27 | 180.0° | 179.9° |
| C28 | C27 | C26 | C25 | 0.0° | 0.5° |
| C28 | C27 | C26 | O29 | 179.5° | 179.4° |
| C24 | C25 | C26 | C27 | 0.0° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | O29 | 179.6° | 180.0° |
| C27 | C26 | C25 | O29 | 179.6° | 180.0° |
| C27 | C26 | O29 | C30 | 97.7° | 0.0° |
| C26 | C27 | C28 | H28 | 180.0° | 180.0° |
| C27 | C26 | C25 | H25 | 180.0° | 180.0° |
| C25 | C26 | O29 | C30 | 81.9° | 180.0° |
| C26 | C25 | C24 | H24 | 180.0° | 180.0° |
| C25 | C26 | C27 | H27 | 179.9° | 179.5° |
| C26 | O29 | C30 | F33 | 7.5° | 60.0° |
| C26 | O29 | C30 | F32 | 112.6° | 60.0° |
| C26 | O29 | C30 | F31 | 127.5° | 180.0° |
| O29 | C26 | C25 | H25 | 0.5° | 0.1° |
| O29 | C26 | C27 | H27 | 0.5° | 0.5° |
| O29 | C30 | F33 | F32 | 122.6° | 120.1° |
| O29 | C30 | F33 | F31 | 122.6° | 120.0° |
| O29 | C30 | F32 | F31 | 122.5° | 120.0° |
| F33 | C30 | F32 | F31 | 114.8° | 119.9° |
| H17 | C17 | C18 | H18 | 0.0° | 0.3° |
| H20 | C20 | C21 | H21 | 0.2° | 0.0° |
| H24 | C24 | C25 | H25 | 0.0° | 0.0° |
| H28 | C28 | C27 | H27 | 0.1° | 0.1° |
| H1B | C1 | H1A | H1C | 120.0° | 120.0° |
| H14C | C14 | H14B | H14A | 120.0° | 120.0° |
