JPJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL20 | C15 | sing | 1.73Å | 1.79Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.08Å | |
| C17 | CL21 | sing | 1.72Å | 1.78Å | |
| C17 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.09Å | 1.08Å | |
| C19 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| C14 | O13 | sing | 1.38Å | 1.37Å | |
| O13 | C2 | sing | 1.36Å | 1.38Å | |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | O22 | sing | 1.36Å | 1.37Å | |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | C18 | sing | 1.54Å | 1.52Å | |
| C7 | H71 | sing | 1.10Å | 1.10Å | |
| C7 | H72 | sing | 1.10Å | 1.10Å | |
| C18 | C28 | sing | 1.49Å | 1.51Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| C28 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C27 | H27 | sing | 1.09Å | 1.08Å | |
| C26 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.09Å | 1.08Å | |
| C25 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
| C25 | H25 | sing | 1.09Å | 1.08Å | |
| C24 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.09Å | 1.08Å | |
| C23 | H23 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL20 | C15 | C16 | 119.0° | 119.0° |
| CL20 | C15 | C14 | 121.3° | 121.7° |
| C16 | C15 | C14 | 119.7° | 119.3° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C15 | C16 | H16 | 120.1° | 120.1° |
| C15 | C14 | C19 | 120.7° | 121.4° |
| C15 | C14 | O13 | 117.8° | 120.6° |
| C17 | C16 | H16 | 120.1° | 119.9° |
| C16 | C17 | CL21 | 116.9° | 120.0° |
| C16 | C17 | C22 | 121.1° | 120.0° |
| CL21 | C17 | C22 | 121.9° | 120.0° |
| C17 | C22 | C19 | 119.0° | 120.0° |
| C17 | C22 | H22 | 120.5° | 120.8° |
| C19 | C22 | H22 | 120.5° | 119.2° |
| C22 | C19 | C14 | 119.8° | 119.3° |
| C22 | C19 | H19 | 120.1° | 119.6° |
| C14 | C19 | H19 | 120.1° | 121.1° |
| C19 | C14 | O13 | 121.6° | 118.0° |
| C14 | O13 | C2 | 119.3° | 117.7° |
| O13 | C2 | C1 | 120.6° | 120.5° |
| O13 | C2 | C3 | 119.7° | 119.5° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C2 | C1 | O22 | 118.9° | 120.5° |
| C2 | C1 | C6 | 119.5° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.4° |
| O22 | C1 | C6 | 121.6° | 119.5° |
| C1 | O22 | HO22 | 109.5° | 110.2° |
| C1 | C6 | C5 | 121.0° | 119.4° |
| C1 | C6 | H6 | 119.5° | 119.9° |
| C4 | C3 | H3 | 120.0° | 119.6° |
| C3 | C4 | C5 | 121.2° | 119.3° |
| C3 | C4 | H4 | 119.4° | 119.5° |
| C5 | C4 | H4 | 119.4° | 121.1° |
| C4 | C5 | C6 | 118.4° | 121.3° |
| C4 | C5 | C7 | 122.0° | 119.3° |
| C6 | C5 | C7 | 119.5° | 119.4° |
| C5 | C6 | H6 | 119.5° | 120.7° |
| C5 | C7 | C18 | 118.0° | 113.1° |
| C5 | C7 | H71 | 106.7° | 108.2° |
| C5 | C7 | H72 | 104.7° | 109.9° |
| C18 | C7 | H71 | 106.7° | 109.6° |
| C18 | C7 | H72 | 104.7° | 110.1° |
| C7 | C18 | C28 | 112.2° | 114.0° |
| C7 | C18 | H181 | 108.6° | 108.2° |
| C7 | C18 | H182 | 108.0° | 109.5° |
| H71 | C7 | H72 | 116.5° | 105.7° |
| C28 | C18 | H181 | 108.6° | 109.1° |
| C28 | C18 | H182 | 108.0° | 110.7° |
| C18 | C28 | C27 | 120.5° | 120.0° |
| C18 | C28 | C23 | 119.7° | 120.0° |
| H181 | C18 | H182 | 111.6° | 104.8° |
| C27 | C28 | C23 | 119.8° | 120.0° |
| C28 | C27 | C26 | 121.7° | 120.0° |
| C28 | C27 | H27 | 119.2° | 120.6° |
| C28 | C23 | C24 | 119.2° | 120.0° |
| C28 | C23 | H23 | 120.4° | 120.5° |
| C26 | C27 | H27 | 119.2° | 119.4° |
| C27 | C26 | C25 | 118.7° | 120.0° |
| C27 | C26 | H26 | 120.6° | 120.0° |
| C25 | C26 | H26 | 120.6° | 120.0° |
| C26 | C25 | C24 | 119.6° | 120.0° |
| C26 | C25 | H25 | 120.2° | 120.0° |
| C24 | C25 | H25 | 120.2° | 120.0° |
| C25 | C24 | C23 | 121.1° | 120.0° |
| C25 | C24 | H24 | 119.5° | 120.0° |
| C23 | C24 | H24 | 119.5° | 120.1° |
| C24 | C23 | H23 | 120.4° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL20 | C15 | C16 | C14 | 178.7° | 180.0° |
| CL20 | C15 | C16 | C17 | 179.2° | 180.0° |
| CL20 | C15 | C16 | H16 | 0.8° | 0.0° |
| CL20 | C15 | C14 | C19 | 178.8° | 180.0° |
| CL20 | C15 | C14 | O13 | 0.6° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | CL21 | 179.5° | 180.0° |
| C15 | C16 | C17 | C22 | 0.8° | 0.0° |
| C16 | C15 | C14 | C19 | 0.2° | 0.0° |
| C16 | C15 | C14 | O13 | 179.2° | 180.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C14 | C15 | C16 | H16 | 179.5° | 180.0° |
| C15 | C14 | C19 | C22 | 0.1° | 0.0° |
| C15 | C14 | C19 | O13 | 179.4° | 180.0° |
| C15 | C14 | C19 | H19 | 179.9° | 180.0° |
| C15 | C14 | O13 | C2 | 176.1° | 120.0° |
| C16 | C17 | CL21 | C22 | 178.7° | 180.0° |
| C16 | C17 | C22 | C19 | 0.8° | 0.0° |
| C16 | C17 | C22 | H22 | 179.2° | 180.0° |
| H16 | C16 | C17 | CL21 | 0.4° | 0.1° |
| H16 | C16 | C17 | C22 | 179.1° | 180.0° |
| CL21 | C17 | C22 | C19 | 179.4° | 180.0° |
| CL21 | C17 | C22 | H22 | 0.5° | 0.0° |
| C17 | C22 | C19 | H22 | 180.0° | 180.0° |
| C17 | C22 | C19 | C14 | 0.4° | 0.0° |
| C17 | C22 | C19 | H19 | 179.6° | 180.0° |
| C22 | C19 | C14 | H19 | 180.0° | 180.0° |
| C22 | C19 | C14 | O13 | 179.3° | 180.0° |
| H22 | C22 | C19 | C14 | 179.6° | 180.0° |
| H22 | C22 | C19 | H19 | 0.4° | 0.0° |
| C19 | C14 | O13 | C2 | 3.3° | 60.0° |
| H19 | C19 | C14 | O13 | 0.7° | 0.0° |
| C14 | O13 | C2 | C1 | 82.9° | 120.0° |
| C14 | O13 | C2 | C3 | 96.8° | 60.0° |
| O13 | C2 | C1 | C3 | 179.6° | 180.0° |
| O13 | C2 | C1 | O22 | 1.6° | 0.0° |
| O13 | C2 | C1 | C6 | 178.9° | 180.0° |
| O13 | C2 | C3 | C4 | 179.7° | 180.0° |
| O13 | C2 | C3 | H3 | 0.3° | 0.0° |
| C2 | C1 | O22 | C6 | 179.5° | 180.0° |
| C2 | C1 | O22 | HO22 | 146.4° | 87.4° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C1 | C2 | C3 | H3 | 179.3° | 180.0° |
| C2 | C1 | C6 | C5 | 2.7° | 0.0° |
| C2 | C1 | C6 | H6 | 177.2° | 180.0° |
| C3 | C2 | C1 | O22 | 178.0° | 180.0° |
| C3 | C2 | C1 | C6 | 1.5° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.0° | 180.0° |
| O22 | C1 | C6 | C5 | 176.8° | 180.0° |
| O22 | C1 | C6 | H6 | 3.2° | 0.0° |
| C6 | C1 | O22 | HO22 | 33.1° | 92.6° |
| C1 | C6 | C5 | C4 | 3.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 179.4° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.3° | 0.1° |
| C3 | C4 | C5 | C7 | 178.4° | 180.0° |
| H3 | C3 | C4 | C5 | 178.9° | 180.0° |
| H3 | C3 | C4 | H4 | 1.0° | 0.0° |
| C4 | C5 | C6 | C7 | 176.3° | 179.9° |
| C4 | C5 | C6 | H6 | 176.9° | 180.0° |
| C4 | C5 | C7 | C18 | 34.3° | 90.1° |
| C4 | C5 | C7 | H71 | 154.3° | 148.3° |
| C4 | C5 | C7 | H72 | 81.7° | 33.5° |
| H4 | C4 | C5 | C6 | 177.8° | 180.0° |
| H4 | C4 | C5 | C7 | 1.6° | 0.0° |
| C6 | C5 | C7 | C18 | 149.5° | 90.0° |
| C6 | C5 | C7 | H71 | 29.6° | 31.6° |
| C6 | C5 | C7 | H72 | 94.5° | 146.5° |
| C7 | C5 | C6 | H6 | 0.6° | 0.0° |
| C5 | C7 | C18 | H71 | 120.0° | 120.8° |
| C5 | C7 | C18 | H72 | 116.0° | 123.4° |
| C5 | C7 | H71 | H72 | 116.5° | 117.6° |
| C5 | C7 | C18 | C28 | 66.8° | 179.1° |
| C5 | C7 | C18 | H181 | 53.2° | 59.3° |
| C5 | C7 | C18 | H182 | 174.3° | 54.5° |
| C18 | C7 | H71 | H72 | 116.5° | 118.6° |
| C7 | C18 | C28 | H181 | 120.0° | 121.1° |
| C7 | C18 | C28 | H182 | 118.9° | 124.0° |
| C7 | C18 | H181 | H182 | 118.9° | 116.8° |
| C7 | C18 | C28 | C27 | 79.1° | 90.1° |
| C7 | C18 | C28 | C23 | 100.7° | 89.9° |
| H71 | C7 | C18 | C28 | 53.2° | 60.1° |
| H71 | C7 | C18 | H181 | 173.2° | 61.5° |
| H71 | C7 | C18 | H182 | 65.7° | 175.3° |
| H72 | C7 | C18 | C28 | 177.2° | 55.7° |
| H72 | C7 | C18 | H181 | 62.8° | 177.3° |
| H72 | C7 | C18 | H182 | 58.4° | 68.9° |
| C28 | C18 | H181 | H182 | 118.9° | 118.6° |
| C18 | C28 | C27 | C23 | 179.8° | 180.0° |
| C18 | C28 | C27 | C26 | 179.4° | 180.0° |
| C18 | C28 | C27 | H27 | 0.5° | 0.1° |
| C18 | C28 | C23 | C24 | 179.9° | 180.0° |
| C18 | C28 | C23 | H23 | 0.1° | 0.1° |
| H181 | C18 | C28 | C27 | 160.9° | 31.1° |
| H181 | C18 | C28 | C23 | 19.3° | 148.9° |
| H182 | C18 | C28 | C27 | 39.7° | 145.9° |
| H182 | C18 | C28 | C23 | 140.4° | 34.1° |
| C28 | C27 | C26 | H27 | 180.0° | 179.9° |
| C28 | C27 | C26 | C25 | 0.5° | 0.1° |
| C28 | C27 | C26 | H26 | 179.6° | 180.0° |
| C27 | C28 | C23 | C24 | 0.3° | 0.0° |
| C27 | C28 | C23 | H23 | 179.7° | 179.9° |
| C23 | C28 | C27 | C26 | 0.4° | 0.0° |
| C23 | C28 | C27 | H27 | 179.6° | 179.9° |
| C28 | C23 | C24 | C25 | 0.8° | 0.0° |
| C28 | C23 | C24 | H23 | 180.0° | 179.9° |
| C28 | C23 | C24 | H24 | 179.1° | 180.0° |
| C27 | C26 | C25 | H26 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.1° | 0.1° |
| C27 | C26 | C25 | H25 | 179.9° | 180.0° |
| H27 | C27 | C26 | C25 | 179.6° | 180.0° |
| H27 | C27 | C26 | H26 | 0.4° | 0.0° |
| C26 | C25 | C24 | H25 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 0.8° | 0.0° |
| C26 | C25 | C24 | H24 | 179.2° | 179.9° |
| H26 | C26 | C25 | C24 | 179.9° | 180.0° |
| H26 | C26 | C25 | H25 | 0.1° | 0.0° |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C25 | C24 | C23 | H23 | 179.2° | 179.9° |
| H25 | C25 | C24 | C23 | 179.2° | 179.9° |
| H25 | C25 | C24 | H24 | 0.8° | 0.0° |
| H24 | C24 | C23 | H23 | 0.9° | 0.1° |
