4DZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C22 | sing | 1.74Å | 1.72Å | |
| C11 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.37Å | 1.39Å | Aromatic |
| C22 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.43Å | Aromatic |
| C17 | C21 | sing | 1.46Å | 1.41Å | Aromatic |
| C18 | C15 | sing | 1.47Å | 1.44Å | Aromatic |
| C21 | N27 | sing | 1.37Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.43Å | Aromatic |
| N27 | C23 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| N24 | C1 | trip | 1.14Å | 1.16Å | |
| C1 | C13 | sing | 1.43Å | 1.44Å | |
| C20 | C16 | sing | 1.47Å | 1.42Å | Aromatic |
| C20 | N26 | sing | 1.34Å | 1.38Å | Aromatic |
| C16 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C19 | sing | 1.47Å | 1.45Å | |
| C23 | N26 | doub | 1.31Å | 1.32Å | Aromatic |
| C13 | C19 | doub | 1.41Å | 1.41Å | Aromatic |
| C13 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C2 | sing | 1.43Å | 1.43Å | |
| C14 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | N25 | trip | 1.14Å | 1.16Å | |
| C5 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| N27 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C22 | C11 | 119.7° | 119.7° |
| CL | C22 | C12 | 119.8° | 119.7° |
| C22 | C11 | C10 | 119.7° | 120.7° |
| C11 | C22 | C12 | 120.5° | 120.6° |
| C22 | C11 | H6 | 120.2° | 119.7° |
| C11 | C10 | C17 | 120.0° | 120.0° |
| C10 | C11 | H6 | 120.2° | 119.6° |
| C11 | C10 | H9 | 120.0° | 120.0° |
| C22 | C12 | C18 | 122.2° | 119.7° |
| C22 | C12 | H7 | 118.9° | 120.1° |
| C10 | C17 | C18 | 121.9° | 119.5° |
| C10 | C17 | C21 | 119.8° | 120.6° |
| C17 | C10 | H9 | 120.0° | 120.0° |
| C12 | C18 | C17 | 115.7° | 119.6° |
| C12 | C18 | C15 | 124.5° | 120.7° |
| C18 | C12 | H7 | 118.9° | 120.2° |
| C18 | C17 | C21 | 118.3° | 120.0° |
| C17 | C18 | C15 | 119.7° | 119.7° |
| C17 | C21 | N27 | 132.7° | 133.0° |
| C17 | C21 | C20 | 123.4° | 120.5° |
| C18 | C15 | C8 | 124.3° | 120.6° |
| C18 | C15 | C16 | 119.6° | 119.8° |
| N27 | C21 | C20 | 103.9° | 106.6° |
| C21 | N27 | C23 | 108.7° | 107.1° |
| C21 | N27 | H10 | 125.7° | 126.4° |
| C21 | C20 | C16 | 118.9° | 120.0° |
| C21 | C20 | N26 | 110.6° | 107.5° |
| C8 | C15 | C16 | 116.1° | 119.6° |
| C15 | C8 | C3 | 122.1° | 119.8° |
| C15 | C8 | H8 | 119.0° | 120.1° |
| C15 | C16 | C20 | 120.1° | 120.0° |
| C15 | C16 | C9 | 121.5° | 119.5° |
| N27 | C23 | C19 | 121.1° | 125.4° |
| N27 | C23 | N26 | 111.2° | 109.3° |
| C23 | N27 | H10 | 125.7° | 126.5° |
| C8 | C3 | C4 | 120.3° | 120.5° |
| C8 | C3 | H5 | 119.8° | 119.7° |
| C3 | C8 | H8 | 119.0° | 120.1° |
| N24 | C1 | C13 | 179.4° | 179.9° |
| C1 | C13 | C19 | 122.6° | 120.1° |
| C1 | C13 | C6 | 117.0° | 120.2° |
| C16 | C20 | N26 | 130.5° | 132.5° |
| C20 | C16 | C9 | 118.4° | 120.5° |
| C20 | N26 | C23 | 105.6° | 109.6° |
| C16 | C9 | C4 | 120.1° | 119.9° |
| C16 | C9 | H12 | 119.9° | 120.0° |
| C3 | C4 | C9 | 120.0° | 120.6° |
| C3 | C4 | H4 | 120.0° | 119.7° |
| C4 | C3 | H5 | 119.9° | 119.8° |
| C19 | C23 | N26 | 127.2° | 125.4° |
| C23 | C19 | C13 | 119.6° | 120.3° |
| C23 | C19 | C14 | 121.0° | 120.3° |
| C19 | C13 | C6 | 120.4° | 119.7° |
| C13 | C19 | C14 | 119.4° | 119.4° |
| C13 | C6 | C5 | 120.0° | 120.3° |
| C13 | C6 | H2 | 120.0° | 119.8° |
| C19 | C14 | C2 | 123.0° | 120.1° |
| C19 | C14 | C7 | 119.9° | 119.7° |
| C6 | C5 | C7 | 119.9° | 120.7° |
| C5 | C6 | H2 | 120.0° | 119.9° |
| C6 | C5 | H3 | 120.1° | 119.7° |
| C9 | C4 | H4 | 120.0° | 119.7° |
| C4 | C9 | H12 | 120.0° | 120.1° |
| C2 | C14 | C7 | 117.1° | 120.2° |
| C14 | C2 | N25 | 179.7° | 180.0° |
| C14 | C7 | C5 | 120.4° | 120.3° |
| C14 | C7 | H1 | 119.8° | 119.9° |
| C5 | C7 | H1 | 119.8° | 119.9° |
| C7 | C5 | H3 | 120.0° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C22 | C11 | C12 | 179.9° | 179.9° |
| CL | C22 | C11 | C10 | 180.0° | 180.0° |
| CL | C22 | C12 | C18 | 179.9° | 180.0° |
| CL | C22 | C11 | H6 | 0.1° | 0.1° |
| CL | C22 | C12 | H7 | 0.1° | 0.1° |
| C22 | C11 | C10 | H6 | 180.0° | 180.0° |
| C22 | C11 | C10 | C17 | 0.1° | 0.0° |
| C11 | C22 | C12 | C18 | 0.2° | 0.1° |
| C11 | C22 | C12 | H7 | 179.8° | 180.0° |
| C22 | C11 | C10 | H9 | 180.0° | 179.9° |
| C10 | C11 | C22 | C12 | 0.1° | 0.1° |
| C11 | C10 | C17 | H9 | 180.0° | 179.9° |
| C11 | C10 | C17 | C18 | 0.2° | 0.0° |
| C11 | C10 | C17 | C21 | 179.9° | 180.0° |
| C22 | C12 | C18 | H7 | 180.0° | 179.9° |
| C22 | C12 | C18 | C17 | 0.1° | 0.1° |
| C22 | C12 | C18 | C15 | 179.9° | 180.0° |
| C12 | C22 | C11 | H6 | 179.9° | 180.0° |
| C10 | C17 | C18 | C12 | 0.1° | 0.0° |
| C10 | C17 | C18 | C21 | 179.7° | 180.0° |
| C10 | C17 | C18 | C15 | 179.9° | 179.9° |
| C10 | C17 | C21 | N27 | 0.2° | 0.1° |
| C10 | C17 | C21 | C20 | 179.9° | 179.4° |
| C17 | C10 | C11 | H6 | 180.0° | 180.0° |
| C12 | C18 | C17 | C15 | 180.0° | 179.9° |
| C12 | C18 | C17 | C21 | 179.8° | 180.0° |
| C12 | C18 | C15 | C8 | 0.0° | 0.1° |
| C12 | C18 | C15 | C16 | 179.9° | 179.7° |
| C18 | C17 | C21 | N27 | 179.9° | 180.0° |
| C18 | C17 | C21 | C20 | 0.3° | 0.5° |
| C17 | C18 | C15 | C8 | 180.0° | 180.0° |
| C17 | C18 | C15 | C16 | 0.1° | 0.2° |
| C17 | C18 | C12 | H7 | 179.9° | 180.0° |
| C18 | C17 | C10 | H9 | 179.8° | 179.9° |
| C21 | C17 | C18 | C15 | 0.2° | 0.1° |
| C17 | C21 | N27 | C20 | 179.8° | 179.5° |
| C17 | C21 | N27 | C23 | 179.8° | 180.0° |
| C17 | C21 | C20 | C16 | 0.3° | 0.7° |
| C17 | C21 | C20 | N26 | 180.0° | 179.6° |
| C21 | C17 | C10 | H9 | 0.1° | 0.1° |
| C17 | C21 | N27 | H10 | 0.2° | 0.0° |
| C18 | C15 | C8 | C16 | 179.9° | 179.8° |
| C18 | C15 | C8 | C3 | 180.0° | 180.0° |
| C18 | C15 | C16 | C20 | 0.1° | 0.0° |
| C18 | C15 | C16 | C9 | 180.0° | 180.0° |
| C15 | C18 | C12 | H7 | 0.1° | 0.1° |
| C18 | C15 | C8 | H8 | 0.0° | 0.0° |
| C21 | N27 | C23 | H10 | 180.0° | 180.0° |
| N27 | C21 | C20 | C16 | 179.9° | 179.7° |
| N27 | C21 | C20 | N26 | 0.2° | 0.8° |
| C21 | N27 | C23 | C19 | 172.5° | 180.0° |
| C21 | N27 | C23 | N26 | 0.2° | 0.1° |
| C21 | C20 | C16 | C15 | 0.2° | 0.5° |
| C20 | C21 | N27 | C23 | 0.0° | 0.5° |
| C21 | C20 | C16 | N26 | 179.6° | 178.5° |
| C21 | C20 | C16 | C9 | 179.9° | 179.5° |
| C21 | C20 | N26 | C23 | 0.3° | 0.9° |
| C20 | C21 | N27 | H10 | 180.0° | 179.5° |
| C15 | C8 | C3 | H8 | 180.0° | 180.0° |
| C8 | C15 | C16 | C20 | 179.9° | 179.8° |
| C8 | C15 | C16 | C9 | 0.1° | 0.2° |
| C15 | C8 | C3 | C4 | 0.2° | 0.0° |
| C15 | C8 | C3 | H5 | 179.8° | 180.0° |
| C16 | C15 | C8 | C3 | 0.1° | 0.2° |
| C15 | C16 | C20 | C9 | 179.9° | 179.9° |
| C15 | C16 | C20 | N26 | 179.8° | 179.0° |
| C15 | C16 | C9 | C4 | 0.1° | 0.0° |
| C16 | C15 | C8 | H8 | 179.9° | 179.8° |
| C15 | C16 | C9 | H12 | 180.0° | 180.0° |
| N27 | C23 | N26 | C20 | 0.4° | 0.6° |
| N27 | C23 | C19 | N26 | 171.5° | 179.9° |
| N27 | C23 | C19 | C13 | 63.2° | 7.1° |
| N27 | C23 | C19 | C14 | 116.3° | 172.9° |
| C8 | C3 | C4 | H5 | 180.0° | 180.0° |
| C8 | C3 | C4 | C9 | 0.1° | 0.3° |
| C8 | C3 | C4 | H4 | 179.9° | 180.0° |
| N24 | C1 | C13 | C19 | 155.2° | 99.2° |
| N24 | C1 | C13 | C6 | 24.4° | 80.6° |
| C1 | C13 | C19 | C23 | 0.0° | 0.0° |
| C1 | C13 | C19 | C6 | 179.5° | 179.7° |
| C1 | C13 | C19 | C14 | 179.5° | 180.0° |
| C1 | C13 | C6 | C5 | 179.6° | 180.0° |
| C1 | C13 | C6 | H2 | 0.4° | 0.0° |
| C16 | C20 | N26 | C23 | 180.0° | 179.5° |
| C20 | C16 | C9 | C4 | 179.9° | 179.9° |
| C20 | C16 | C9 | H12 | 0.1° | 0.1° |
| N26 | C20 | C16 | C9 | 0.3° | 1.0° |
| C20 | N26 | C23 | C19 | 171.8° | 179.5° |
| C16 | C9 | C4 | C3 | 0.1° | 0.3° |
| C16 | C9 | C4 | H12 | 180.0° | 180.0° |
| C16 | C9 | C4 | H4 | 179.9° | 180.0° |
| C3 | C4 | C9 | H4 | 180.0° | 179.7° |
| C4 | C3 | C8 | H8 | 179.9° | 180.0° |
| C3 | C4 | C9 | H12 | 179.9° | 179.7° |
| C23 | C19 | C13 | C14 | 179.5° | 180.0° |
| C23 | C19 | C13 | C6 | 179.5° | 179.8° |
| C23 | C19 | C14 | C2 | 0.4° | 0.1° |
| C23 | C19 | C14 | C7 | 179.6° | 180.0° |
| C19 | C23 | N27 | H10 | 7.5° | 0.0° |
| N26 | C23 | C19 | C13 | 125.3° | 172.8° |
| N26 | C23 | C19 | C14 | 55.2° | 7.2° |
| N26 | C23 | N27 | H10 | 179.8° | 180.0° |
| C19 | C13 | C6 | C5 | 0.1° | 0.2° |
| C13 | C19 | C14 | C2 | 179.9° | 179.9° |
| C13 | C19 | C14 | C7 | 0.1° | 0.0° |
| C19 | C13 | C6 | H2 | 179.9° | 179.7° |
| C6 | C13 | C19 | C14 | 0.0° | 0.2° |
| C13 | C6 | C5 | H2 | 180.0° | 179.9° |
| C13 | C6 | C5 | C7 | 0.1° | 0.1° |
| C13 | C6 | C5 | H3 | 179.9° | 179.9° |
| C19 | C14 | C2 | C7 | 180.0° | 179.9° |
| C19 | C14 | C2 | N25 | 3.2° | 120.8° |
| C19 | C14 | C7 | C5 | 0.1° | 0.3° |
| C19 | C14 | C7 | H1 | 179.8° | 180.0° |
| C6 | C5 | C7 | C14 | 0.0° | 0.3° |
| C6 | C5 | C7 | H3 | 180.0° | 179.9° |
| C6 | C5 | C7 | H1 | 179.9° | 180.0° |
| C9 | C4 | C3 | H5 | 179.9° | 179.8° |
| C2 | C14 | C7 | C5 | 179.9° | 179.8° |
| C2 | C14 | C7 | H1 | 0.1° | 0.1° |
| C7 | C14 | C2 | N25 | 176.8° | 59.3° |
| C14 | C7 | C5 | H1 | 180.0° | 179.6° |
| C14 | C7 | C5 | H3 | 180.0° | 179.8° |
| C7 | C5 | C6 | H2 | 179.9° | 180.0° |
| H1 | C7 | C5 | H3 | 0.0° | 0.2° |
| H2 | C6 | C5 | H3 | 0.1° | 0.1° |
| H4 | C4 | C3 | H5 | 0.2° | 0.1° |
| H4 | C4 | C9 | H12 | 0.1° | 0.0° |
| H5 | C3 | C8 | H8 | 0.2° | 0.0° |
| H6 | C11 | C10 | H9 | 0.0° | 0.0° |
