JPN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL24 | C18 | sing | 1.72Å | 1.80Å | |
| C18 | C17 | doub | 1.38Å | 1.48Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| C17 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | O16 | sing | 1.38Å | 1.37Å | |
| C22 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.09Å | 1.08Å | |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.09Å | 1.08Å | |
| C20 | CL25 | sing | 1.72Å | 1.79Å | |
| O16 | C13 | sing | 1.36Å | 1.37Å | |
| C13 | C12 | doub | 1.39Å | 1.48Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.09Å | 1.08Å | |
| C15 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C12 | O23 | sing | 1.36Å | 1.35Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å | |
| C9 | C8 | sing | 1.54Å | 1.52Å | |
| C9 | H91 | sing | 1.10Å | 1.10Å | |
| C9 | H92 | sing | 1.10Å | 1.10Å | |
| C8 | C7 | sing | 1.54Å | 1.52Å | |
| C8 | H81 | sing | 1.10Å | 1.10Å | |
| C8 | H82 | sing | 1.10Å | 1.10Å | |
| C7 | C3 | sing | 1.49Å | 1.51Å | |
| C7 | H71 | sing | 1.10Å | 1.10Å | |
| C7 | H72 | sing | 1.10Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL24 | C18 | C17 | 120.1° | 121.7° |
| CL24 | C18 | C19 | 121.0° | 119.0° |
| C17 | C18 | C19 | 119.0° | 119.2° |
| C18 | C17 | C22 | 119.6° | 121.5° |
| C18 | C17 | O16 | 119.3° | 120.5° |
| C18 | C19 | C20 | 119.6° | 120.0° |
| C18 | C19 | H19 | 120.2° | 120.1° |
| C20 | C19 | H19 | 120.2° | 119.9° |
| C19 | C20 | C21 | 121.3° | 120.0° |
| C19 | C20 | CL25 | 119.0° | 120.0° |
| C22 | C17 | O16 | 121.1° | 117.9° |
| C17 | C22 | C21 | 119.2° | 119.2° |
| C17 | C22 | H22 | 120.4° | 121.2° |
| C17 | O16 | C13 | 120.9° | 117.7° |
| C21 | C22 | H22 | 120.4° | 119.6° |
| C22 | C21 | C20 | 121.4° | 120.0° |
| C22 | C21 | H21 | 119.3° | 119.1° |
| C20 | C21 | H21 | 119.3° | 120.8° |
| C21 | C20 | CL25 | 119.7° | 120.0° |
| O16 | C13 | C12 | 118.2° | 120.5° |
| O16 | C13 | C14 | 122.5° | 119.4° |
| C12 | C13 | C14 | 119.2° | 120.0° |
| C13 | C12 | C11 | 119.7° | 120.0° |
| C13 | C12 | O23 | 119.4° | 120.5° |
| C13 | C14 | C15 | 119.1° | 120.0° |
| C13 | C14 | H14 | 120.5° | 120.4° |
| C15 | C14 | H14 | 120.5° | 119.7° |
| C14 | C15 | C10 | 121.5° | 119.4° |
| C14 | C15 | H15 | 119.2° | 119.5° |
| C10 | C15 | H15 | 119.2° | 121.1° |
| C15 | C10 | C9 | 119.7° | 119.4° |
| C15 | C10 | C11 | 121.1° | 121.2° |
| C9 | C10 | C11 | 119.2° | 119.4° |
| C10 | C9 | C8 | 105.0° | 115.5° |
| C10 | C9 | H91 | 111.0° | 107.3° |
| C10 | C9 | H92 | 112.0° | 110.3° |
| C10 | C11 | C12 | 119.4° | 119.4° |
| C10 | C11 | H11 | 120.3° | 120.8° |
| C12 | C11 | H11 | 120.3° | 119.8° |
| C11 | C12 | O23 | 121.0° | 119.5° |
| C12 | O23 | HO23 | 109.5° | 110.2° |
| C8 | C9 | H91 | 111.0° | 108.6° |
| C8 | C9 | H92 | 112.0° | 109.1° |
| C9 | C8 | C7 | 111.5° | 114.6° |
| C9 | C8 | H81 | 108.8° | 106.9° |
| C9 | C8 | H82 | 108.3° | 110.8° |
| H91 | C9 | H92 | 106.0° | 105.6° |
| C7 | C8 | H81 | 108.8° | 107.5° |
| C7 | C8 | H82 | 108.3° | 110.6° |
| C8 | C7 | C3 | 107.8° | 115.9° |
| C8 | C7 | H71 | 110.0° | 108.4° |
| C8 | C7 | H72 | 110.4° | 107.8° |
| H81 | C8 | H82 | 111.1° | 105.9° |
| C3 | C7 | H71 | 110.1° | 111.0° |
| C3 | C7 | H72 | 110.4° | 108.1° |
| C7 | C3 | C4 | 120.3° | 120.0° |
| C7 | C3 | C2 | 119.2° | 120.0° |
| H71 | C7 | H72 | 108.1° | 104.9° |
| C4 | C3 | C2 | 120.5° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C3 | C4 | H4 | 120.2° | 120.5° |
| C3 | C2 | C1 | 119.7° | 120.0° |
| C3 | C2 | H2 | 120.1° | 120.6° |
| C5 | C4 | H4 | 120.1° | 119.5° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C5 | C6 | C1 | 120.3° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C1 | C6 | H6 | 119.8° | 120.0° |
| C6 | C1 | C2 | 119.9° | 120.0° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C1 | C2 | H2 | 120.1° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL24 | C18 | C17 | C19 | 179.7° | 180.0° |
| CL24 | C18 | C19 | C20 | 179.9° | 180.0° |
| CL24 | C18 | C19 | H19 | 0.1° | 0.0° |
| CL24 | C18 | C17 | C22 | 179.0° | 180.0° |
| CL24 | C18 | C17 | O16 | 1.0° | 0.0° |
| C17 | C18 | C19 | C20 | 0.5° | 0.0° |
| C17 | C18 | C19 | H19 | 179.5° | 180.0° |
| C18 | C17 | C22 | O16 | 178.0° | 180.0° |
| C18 | C17 | C22 | C21 | 1.6° | 0.0° |
| C18 | C17 | C22 | H22 | 178.4° | 180.0° |
| C18 | C17 | O16 | C13 | 156.3° | 120.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C19 | C18 | C17 | C22 | 1.3° | 0.0° |
| C19 | C18 | C17 | O16 | 179.3° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | CL25 | 179.9° | 179.9° |
| C19 | C20 | C21 | C22 | 0.3° | 0.0° |
| C19 | C20 | C21 | CL25 | 179.9° | 180.0° |
| C19 | C20 | C21 | H21 | 179.7° | 180.0° |
| H19 | C19 | C20 | C21 | 180.0° | 180.0° |
| H19 | C19 | C20 | CL25 | 0.1° | 0.0° |
| C17 | C22 | C21 | H22 | 180.0° | 180.0° |
| C17 | C22 | C21 | C20 | 1.2° | 0.0° |
| C17 | C22 | C21 | H21 | 178.8° | 180.0° |
| C22 | C17 | O16 | C13 | 25.7° | 60.0° |
| O16 | C17 | C22 | C21 | 179.6° | 180.0° |
| O16 | C17 | C22 | H22 | 0.4° | 0.0° |
| C17 | O16 | C13 | C12 | 102.8° | 120.0° |
| C17 | O16 | C13 | C14 | 79.4° | 60.0° |
| C22 | C21 | C20 | H21 | 180.0° | 180.0° |
| C22 | C21 | C20 | CL25 | 179.7° | 180.0° |
| H22 | C22 | C21 | C20 | 178.8° | 180.0° |
| H22 | C22 | C21 | H21 | 1.2° | 0.0° |
| H21 | C21 | C20 | CL25 | 0.3° | 0.0° |
| O16 | C13 | C12 | C14 | 177.9° | 180.0° |
| O16 | C13 | C14 | C15 | 179.7° | 180.0° |
| O16 | C13 | C14 | H14 | 0.3° | 0.0° |
| O16 | C13 | C12 | C11 | 179.2° | 180.0° |
| O16 | C13 | C12 | O23 | 1.2° | 0.0° |
| C12 | C13 | C14 | C15 | 1.8° | 0.1° |
| C12 | C13 | C14 | H14 | 178.1° | 180.0° |
| C13 | C12 | C11 | C10 | 1.0° | 0.0° |
| C13 | C12 | C11 | O23 | 179.5° | 180.0° |
| C13 | C12 | C11 | H11 | 179.0° | 179.9° |
| C13 | C12 | O23 | HO23 | 70.1° | 163.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 2.1° | 0.1° |
| C13 | C14 | C15 | H15 | 177.9° | 180.0° |
| C14 | C13 | C12 | C11 | 1.3° | 0.1° |
| C14 | C13 | C12 | O23 | 179.1° | 180.0° |
| C14 | C15 | C10 | H15 | 180.0° | 179.9° |
| C14 | C15 | C10 | C9 | 179.9° | 180.0° |
| C14 | C15 | C10 | C11 | 1.9° | 0.0° |
| H14 | C14 | C15 | C10 | 177.8° | 180.0° |
| H14 | C14 | C15 | H15 | 2.1° | 0.0° |
| C15 | C10 | C9 | C11 | 178.0° | 179.9° |
| C15 | C10 | C11 | C12 | 1.3° | 0.0° |
| C15 | C10 | C11 | H11 | 178.7° | 180.0° |
| C15 | C10 | C9 | C8 | 59.0° | 89.9° |
| C15 | C10 | C9 | H91 | 61.0° | 31.3° |
| C15 | C10 | C9 | H92 | 179.3° | 145.8° |
| H15 | C15 | C10 | C9 | 0.2° | 0.1° |
| H15 | C15 | C10 | C11 | 178.1° | 180.0° |
| C9 | C10 | C11 | C12 | 179.3° | 180.0° |
| C9 | C10 | C11 | H11 | 0.7° | 0.0° |
| C10 | C9 | C8 | H91 | 120.0° | 120.5° |
| C10 | C9 | C8 | H92 | 121.7° | 124.8° |
| C10 | C9 | H91 | H92 | 121.8° | 117.6° |
| C10 | C9 | C8 | C7 | 153.8° | 178.9° |
| C10 | C9 | C8 | H81 | 33.8° | 59.9° |
| C10 | C9 | C8 | H82 | 87.1° | 55.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | O23 | 179.4° | 180.0° |
| C11 | C10 | C9 | C8 | 119.0° | 90.0° |
| C11 | C10 | C9 | H91 | 121.0° | 148.8° |
| C11 | C10 | C9 | H92 | 2.7° | 34.2° |
| C11 | C12 | O23 | HO23 | 110.4° | 16.3° |
| H11 | C11 | C12 | O23 | 0.6° | 0.0° |
| C8 | C9 | H91 | H92 | 121.8° | 117.0° |
| C9 | C8 | C7 | H81 | 120.0° | 118.7° |
| C9 | C8 | C7 | H82 | 119.1° | 126.2° |
| C9 | C8 | H81 | H82 | 119.2° | 118.2° |
| C9 | C8 | C7 | C3 | 162.6° | 178.6° |
| C9 | C8 | C7 | H71 | 77.4° | 55.8° |
| C9 | C8 | C7 | H72 | 41.9° | 57.3° |
| H91 | C9 | C8 | C7 | 86.2° | 58.5° |
| H91 | C9 | C8 | H81 | 153.8° | 60.5° |
| H91 | C9 | C8 | H82 | 32.9° | 175.5° |
| H92 | C9 | C8 | C7 | 32.1° | 56.2° |
| H92 | C9 | C8 | H81 | 87.9° | 175.2° |
| H92 | C9 | C8 | H82 | 151.2° | 69.8° |
| C7 | C8 | H81 | H82 | 119.2° | 118.2° |
| C8 | C7 | C3 | H71 | 120.0° | 124.2° |
| C8 | C7 | C3 | H72 | 120.7° | 121.2° |
| C8 | C7 | H71 | H72 | 120.7° | 115.0° |
| C8 | C7 | C3 | C4 | 175.0° | 90.0° |
| C8 | C7 | C3 | C2 | 4.9° | 90.0° |
| H81 | C8 | C7 | C3 | 42.5° | 60.0° |
| H81 | C8 | C7 | H71 | 162.5° | 174.4° |
| H81 | C8 | C7 | H72 | 78.1° | 61.3° |
| H82 | C8 | C7 | C3 | 78.3° | 55.2° |
| H82 | C8 | C7 | H71 | 41.7° | 70.4° |
| H82 | C8 | C7 | H72 | 161.0° | 176.5° |
| C3 | C7 | H71 | H72 | 120.7° | 116.6° |
| C7 | C3 | C4 | C2 | 179.9° | 180.0° |
| C7 | C3 | C4 | C5 | 180.0° | 180.0° |
| C7 | C3 | C4 | H4 | 0.0° | 0.0° |
| C7 | C3 | C2 | C1 | 179.8° | 180.0° |
| C7 | C3 | C2 | H2 | 0.2° | 0.0° |
| H71 | C7 | C3 | C4 | 55.0° | 145.8° |
| H71 | C7 | C3 | C2 | 124.9° | 34.2° |
| H72 | C7 | C3 | C4 | 64.3° | 31.2° |
| H72 | C7 | C3 | C2 | 115.8° | 148.8° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.5° | 0.1° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| H4 | C4 | C5 | C6 | 179.7° | 180.0° |
| H4 | C4 | C5 | H5 | 0.3° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.4° | 0.1° |
| C5 | C6 | C1 | H1 | 179.6° | 180.0° |
| H5 | C5 | C6 | C1 | 179.5° | 180.0° |
| H5 | C5 | C6 | H6 | 0.5° | 0.1° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| H6 | C6 | C1 | C2 | 179.6° | 180.0° |
| H6 | C6 | C1 | H1 | 0.4° | 0.1° |
| H1 | C1 | C2 | H2 | 0.0° | 0.0° |
