CHJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C7 | sing | 1.51Å | 1.50Å | |
| O20 | C15 | sing | 1.36Å | 1.36Å | |
| C6 | C1 | doub | 1.36Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C5 | sing | 1.46Å | 1.45Å | |
| C7 | C8 | doub | 1.36Å | 1.35Å | |
| CL1 | C17 | sing | 1.74Å | 1.74Å | |
| C5 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.46Å | |
| C2 | O13 | sing | 1.36Å | 1.39Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | O13 | sing | 1.36Å | 1.40Å | |
| C14 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | O11 | sing | 1.35Å | 1.38Å | |
| C9 | O11 | sing | 1.34Å | 1.38Å | |
| C9 | O10 | doub | 1.22Å | 1.21Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O20 | H2 | sing | 0.97Å | 0.95Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C7 | C5 | 120.1° | 120.9° |
| C12 | C7 | C8 | 121.2° | 120.9° |
| C7 | C12 | H8 | 109.5° | 109.5° |
| C7 | C12 | H9 | 109.5° | 109.5° |
| C7 | C12 | H10 | 109.4° | 109.4° |
| O20 | C15 | C16 | 120.2° | 120.0° |
| O20 | C15 | C14 | 120.0° | 120.1° |
| C15 | O20 | H2 | 109.5° | 114.0° |
| C1 | C6 | C5 | 121.1° | 119.8° |
| C6 | C1 | C2 | 119.7° | 120.4° |
| C6 | C1 | H1 | 120.1° | 119.8° |
| C1 | C6 | H7 | 119.4° | 120.1° |
| C6 | C5 | C7 | 124.1° | 121.0° |
| C6 | C5 | C4 | 117.5° | 120.0° |
| C5 | C6 | H7 | 119.4° | 120.1° |
| C15 | C16 | C17 | 119.3° | 119.9° |
| C16 | C15 | C14 | 119.6° | 119.9° |
| C15 | C16 | H3 | 120.4° | 120.1° |
| C16 | C17 | CL1 | 119.0° | 119.9° |
| C16 | C17 | C18 | 121.6° | 120.1° |
| C17 | C16 | H3 | 120.3° | 120.0° |
| C1 | C2 | O13 | 121.4° | 119.7° |
| C1 | C2 | C3 | 120.9° | 120.6° |
| C2 | C1 | H1 | 120.2° | 119.8° |
| C15 | C14 | O13 | 116.3° | 120.1° |
| C15 | C14 | C19 | 120.0° | 119.9° |
| C5 | C7 | C8 | 118.6° | 118.2° |
| C7 | C5 | C4 | 118.5° | 119.0° |
| C7 | C8 | C9 | 122.9° | 119.8° |
| C7 | C8 | H11 | 118.6° | 120.1° |
| CL1 | C17 | C18 | 119.3° | 120.0° |
| C5 | C4 | C3 | 122.3° | 119.5° |
| C5 | C4 | O11 | 121.5° | 119.9° |
| C17 | C18 | C19 | 119.3° | 120.2° |
| C17 | C18 | H4 | 120.3° | 119.9° |
| C8 | C9 | O11 | 116.9° | 121.7° |
| C8 | C9 | O10 | 126.6° | 119.1° |
| C9 | C8 | H11 | 118.5° | 120.1° |
| O13 | C2 | C3 | 117.6° | 119.7° |
| C2 | O13 | C14 | 120.7° | 118.0° |
| C2 | C3 | C4 | 118.5° | 119.7° |
| C2 | C3 | H6 | 120.7° | 120.1° |
| O13 | C14 | C19 | 123.3° | 120.0° |
| C14 | C19 | C18 | 120.0° | 120.0° |
| C14 | C19 | H5 | 120.0° | 120.0° |
| C19 | C18 | H4 | 120.3° | 119.9° |
| C18 | C19 | H5 | 120.0° | 120.0° |
| C3 | C4 | O11 | 116.2° | 120.7° |
| C4 | C3 | H6 | 120.8° | 120.2° |
| C4 | O11 | C9 | 121.5° | 121.4° |
| O11 | C9 | O10 | 116.4° | 119.2° |
| H8 | C12 | H9 | 109.4° | 109.5° |
| H8 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C7 | C5 | C6 | 1.1° | 0.3° |
| C12 | C7 | C5 | C8 | 178.8° | 180.0° |
| C12 | C7 | C5 | C4 | 178.1° | 180.0° |
| C12 | C7 | C8 | C9 | 178.8° | 180.0° |
| C7 | C12 | H8 | H9 | 120.0° | 120.0° |
| C7 | C12 | H8 | H10 | 120.0° | 120.0° |
| C7 | C12 | H9 | H10 | 120.0° | 120.0° |
| C12 | C7 | C8 | H11 | 1.2° | 0.1° |
| O20 | C15 | C16 | C14 | 175.5° | 179.9° |
| O20 | C15 | C16 | C17 | 171.9° | 179.9° |
| O20 | C15 | C14 | O13 | 15.3° | 0.0° |
| O20 | C15 | C14 | C19 | 171.0° | 179.7° |
| O20 | C15 | C16 | H3 | 8.1° | 0.1° |
| C1 | C6 | C5 | H7 | 180.0° | 179.5° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C1 | C6 | C5 | C7 | 178.7° | 179.8° |
| C1 | C6 | C5 | C4 | 0.5° | 0.5° |
| C6 | C1 | C2 | O13 | 175.8° | 179.8° |
| C6 | C1 | C2 | C3 | 1.5° | 0.2° |
| C5 | C6 | C1 | C2 | 0.7° | 0.5° |
| C6 | C5 | C7 | C4 | 179.2° | 179.7° |
| C6 | C5 | C7 | C8 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 1.0° | 0.3° |
| C6 | C5 | C4 | O11 | 179.8° | 179.8° |
| C5 | C6 | C1 | H1 | 179.3° | 179.7° |
| C15 | C16 | C17 | H3 | 180.0° | 180.0° |
| C15 | C16 | C17 | CL1 | 178.7° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C16 | C15 | C14 | O13 | 169.2° | 180.0° |
| C16 | C15 | C14 | C19 | 4.5° | 0.3° |
| C16 | C15 | O20 | H2 | 180.0° | 90.0° |
| C17 | C16 | C15 | C14 | 3.6° | 0.0° |
| C16 | C17 | CL1 | C18 | 179.2° | 180.0° |
| C16 | C17 | C18 | C19 | 1.8° | 0.3° |
| C16 | C17 | C18 | H4 | 178.2° | 180.0° |
| C1 | C2 | O13 | C3 | 177.4° | 180.0° |
| C1 | C2 | O13 | C14 | 25.4° | 67.7° |
| C1 | C2 | C3 | C4 | 1.0° | 0.0° |
| C1 | C2 | C3 | H6 | 179.0° | 180.0° |
| C2 | C1 | C6 | H7 | 179.3° | 180.0° |
| C15 | C14 | O13 | C2 | 109.8° | 173.5° |
| C15 | C14 | O13 | C19 | 173.4° | 179.7° |
| C15 | C14 | C19 | C18 | 2.3° | 0.5° |
| C14 | C15 | O20 | H2 | 4.5° | 90.0° |
| C14 | C15 | C16 | H3 | 176.4° | 180.0° |
| C15 | C14 | C19 | H5 | 177.7° | 179.8° |
| C5 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C5 | C4 | C3 | 178.3° | 180.0° |
| C7 | C5 | C4 | O11 | 0.9° | 0.0° |
| C7 | C5 | C6 | H7 | 1.3° | 0.2° |
| C5 | C7 | C12 | H8 | 180.0° | 90.0° |
| C5 | C7 | C12 | H9 | 60.0° | 150.0° |
| C5 | C7 | C12 | H10 | 60.0° | 30.0° |
| C5 | C7 | C8 | H11 | 179.9° | 179.9° |
| C8 | C7 | C5 | C4 | 0.7° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C7 | C8 | C9 | O11 | 0.4° | 0.0° |
| C7 | C8 | C9 | O10 | 177.4° | 180.0° |
| C8 | C7 | C12 | H8 | 1.2° | 90.0° |
| C8 | C7 | C12 | H9 | 121.2° | 30.1° |
| C8 | C7 | C12 | H10 | 118.8° | 150.0° |
| CL1 | C17 | C18 | C19 | 179.1° | 179.8° |
| CL1 | C17 | C16 | H3 | 1.3° | 0.0° |
| CL1 | C17 | C18 | H4 | 0.9° | 0.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | O11 | 179.3° | 180.0° |
| C5 | C4 | O11 | C9 | 0.4° | 0.1° |
| C5 | C4 | C3 | H6 | 179.8° | 180.0° |
| C4 | C5 | C6 | H7 | 179.5° | 179.9° |
| C17 | C18 | C19 | C14 | 0.8° | 0.5° |
| C17 | C18 | C19 | H4 | 180.0° | 179.7° |
| C18 | C17 | C16 | H3 | 179.5° | 180.0° |
| C17 | C18 | C19 | H5 | 179.2° | 179.8° |
| C8 | C9 | O11 | C4 | 0.2° | 0.1° |
| C8 | C9 | O11 | O10 | 178.1° | 179.9° |
| C2 | O13 | C14 | C19 | 76.8° | 6.2° |
| O13 | C2 | C3 | C4 | 176.3° | 180.0° |
| O13 | C2 | C1 | H1 | 4.2° | 0.0° |
| O13 | C2 | C3 | H6 | 3.7° | 0.0° |
| C3 | C2 | O13 | C14 | 152.0° | 112.3° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | O11 | 179.5° | 180.0° |
| C3 | C2 | C1 | H1 | 178.5° | 180.0° |
| O13 | C14 | C19 | C18 | 170.9° | 179.8° |
| O13 | C14 | C19 | H5 | 9.1° | 0.1° |
| C14 | C19 | C18 | H5 | 180.0° | 179.7° |
| C14 | C19 | C18 | H4 | 179.1° | 179.7° |
| C3 | C4 | O11 | C9 | 178.9° | 180.0° |
| C4 | O11 | C9 | O10 | 177.8° | 180.0° |
| O11 | C4 | C3 | H6 | 0.5° | 0.0° |
| O11 | C9 | C8 | H11 | 179.6° | 180.0° |
| O10 | C9 | C8 | H11 | 2.6° | 0.1° |
| H1 | C1 | C6 | H7 | 0.7° | 0.2° |
| H4 | C18 | C19 | H5 | 0.8° | 0.0° |
| H8 | C12 | H9 | H10 | 120.0° | 120.0° |
