EHC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C11 | sing | 1.74Å | 1.74Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C14 | sing | 1.48Å | 1.49Å | |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.41Å | |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.39Å | 1.41Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | O3 | sing | 1.36Å | 1.37Å | |
| C16 | C20 | sing | 1.52Å | 1.50Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | C21 | sing | 1.44Å | 1.45Å | |
| C20 | C21 | sing | 1.55Å | 1.51Å | |
| C6 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| O2 | C13 | doub | 1.22Å | 1.25Å | |
| C1 | C13 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | O1 | sing | 1.35Å | 1.24Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C11 | C10 | 118.2° | 120.0° |
| CL1 | C11 | C12 | 120.5° | 120.1° |
| C11 | C10 | C9 | 119.0° | 120.2° |
| C10 | C11 | C12 | 121.3° | 119.9° |
| C11 | C10 | H5 | 120.5° | 119.9° |
| C10 | C9 | C8 | 120.8° | 120.4° |
| C10 | C9 | H4 | 119.6° | 119.7° |
| C9 | C10 | H5 | 120.5° | 119.9° |
| C11 | C12 | C7 | 119.0° | 119.7° |
| C11 | C12 | C14 | 121.2° | 120.1° |
| C9 | C8 | C7 | 120.4° | 120.1° |
| C9 | C8 | H3 | 119.8° | 119.9° |
| C8 | C9 | H4 | 119.5° | 119.9° |
| C7 | C12 | C14 | 119.8° | 120.2° |
| C12 | C7 | C8 | 119.4° | 119.8° |
| C12 | C7 | N1 | 119.2° | 120.2° |
| C12 | C14 | C19 | 121.9° | 120.2° |
| C12 | C14 | C15 | 119.6° | 120.2° |
| C8 | C7 | N1 | 121.3° | 120.1° |
| C7 | C8 | H3 | 119.8° | 120.0° |
| C14 | C19 | C18 | 121.9° | 120.2° |
| C19 | C14 | C15 | 118.5° | 119.5° |
| C14 | C19 | H10 | 119.0° | 119.9° |
| C19 | C18 | C17 | 117.3° | 120.4° |
| C19 | C18 | H9 | 121.3° | 119.8° |
| C18 | C19 | H10 | 119.1° | 119.9° |
| C7 | N1 | C6 | 131.1° | 120.0° |
| C7 | N1 | H6 | 114.5° | 119.9° |
| C14 | C15 | C16 | 120.1° | 119.9° |
| C14 | C15 | H8 | 120.0° | 120.0° |
| C18 | C17 | C16 | 122.5° | 119.1° |
| C18 | C17 | O3 | 126.2° | 129.8° |
| C17 | C18 | H9 | 121.3° | 119.8° |
| C15 | C16 | C17 | 119.6° | 120.9° |
| C15 | C16 | C20 | 131.5° | 132.1° |
| C16 | C15 | H8 | 119.9° | 120.1° |
| N1 | C6 | C5 | 121.4° | 120.2° |
| N1 | C6 | C1 | 120.3° | 120.2° |
| C6 | N1 | H6 | 114.4° | 120.0° |
| C16 | C17 | O3 | 111.3° | 111.1° |
| C17 | C16 | C20 | 108.8° | 107.1° |
| C17 | O3 | C21 | 106.5° | 109.3° |
| C16 | C20 | C21 | 100.1° | 102.0° |
| C16 | C20 | H12 | 111.8° | 111.0° |
| C16 | C20 | H13 | 111.7° | 110.9° |
| C6 | C5 | C4 | 121.1° | 120.1° |
| C5 | C6 | C1 | 118.3° | 119.6° |
| C6 | C5 | H2 | 119.4° | 120.0° |
| C5 | C4 | C3 | 120.3° | 120.4° |
| C5 | C4 | H1 | 119.8° | 119.8° |
| C4 | C5 | H2 | 119.4° | 120.0° |
| O3 | C21 | C20 | 106.4° | 102.8° |
| O3 | C21 | H14 | 110.2° | 110.7° |
| O3 | C21 | H15 | 110.2° | 110.9° |
| C21 | C20 | H12 | 111.8° | 110.9° |
| C21 | C20 | H13 | 111.8° | 110.9° |
| C20 | C21 | H14 | 110.2° | 110.7° |
| C20 | C21 | H15 | 110.2° | 110.8° |
| C6 | C1 | C13 | 123.4° | 120.2° |
| C6 | C1 | C2 | 119.0° | 119.6° |
| C4 | C3 | C2 | 119.7° | 120.4° |
| C3 | C4 | H1 | 119.8° | 119.8° |
| C4 | C3 | H7 | 120.1° | 119.8° |
| O2 | C13 | C1 | 118.2° | 120.0° |
| O2 | C13 | O1 | 124.9° | 120.0° |
| C13 | C1 | C2 | 117.6° | 120.2° |
| C1 | C13 | O1 | 116.9° | 120.0° |
| C1 | C2 | C3 | 121.5° | 119.9° |
| C1 | C2 | H11 | 119.2° | 120.0° |
| C13 | O1 | H16 | 109.5° | 117.0° |
| C2 | C3 | H7 | 120.2° | 119.8° |
| C3 | C2 | H11 | 119.2° | 120.0° |
| H12 | C20 | H13 | 109.5° | 110.8° |
| H14 | C21 | H15 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C11 | C10 | C12 | 179.3° | 179.7° |
| CL1 | C11 | C10 | C9 | 179.7° | 179.7° |
| CL1 | C11 | C12 | C7 | 179.8° | 179.7° |
| CL1 | C11 | C12 | C14 | 0.4° | 0.3° |
| CL1 | C11 | C10 | H5 | 0.3° | 0.3° |
| C11 | C10 | C9 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C10 | C11 | C12 | C7 | 0.5° | 0.0° |
| C10 | C11 | C12 | C14 | 179.6° | 180.0° |
| C11 | C10 | C9 | H4 | 179.8° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C10 | C9 | C8 | H3 | 179.9° | 180.0° |
| C11 | C12 | C7 | C14 | 179.8° | 180.0° |
| C11 | C12 | C7 | C8 | 0.5° | 0.0° |
| C11 | C12 | C14 | C19 | 74.8° | 115.2° |
| C11 | C12 | C7 | N1 | 179.9° | 180.0° |
| C11 | C12 | C14 | C15 | 107.5° | 65.0° |
| C12 | C11 | C10 | H5 | 179.6° | 179.9° |
| C9 | C8 | C7 | C12 | 0.3° | 0.0° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | N1 | 179.9° | 180.0° |
| C8 | C9 | C10 | H5 | 179.8° | 179.9° |
| C12 | C7 | C8 | N1 | 179.7° | 180.0° |
| C7 | C12 | C14 | C19 | 105.0° | 64.8° |
| C7 | C12 | C14 | C15 | 72.6° | 115.0° |
| C12 | C7 | N1 | C6 | 151.6° | 179.3° |
| C12 | C7 | C8 | H3 | 179.8° | 180.0° |
| C12 | C7 | N1 | H6 | 28.4° | 0.6° |
| C14 | C12 | C7 | C8 | 179.7° | 180.0° |
| C12 | C14 | C19 | C15 | 177.7° | 179.7° |
| C12 | C14 | C19 | C18 | 179.3° | 179.9° |
| C14 | C12 | C7 | N1 | 0.0° | 0.0° |
| C12 | C14 | C15 | C16 | 179.2° | 179.9° |
| C12 | C14 | C15 | H8 | 0.8° | 0.2° |
| C12 | C14 | C19 | H10 | 0.7° | 0.4° |
| C8 | C7 | N1 | C6 | 28.1° | 0.7° |
| C7 | C8 | C9 | H4 | 179.9° | 180.0° |
| C8 | C7 | N1 | H6 | 151.9° | 179.4° |
| C14 | C19 | C18 | H10 | 180.0° | 179.5° |
| C14 | C19 | C18 | C17 | 0.6° | 0.6° |
| C19 | C14 | C15 | C16 | 1.5° | 0.1° |
| C19 | C14 | C15 | H8 | 178.5° | 179.9° |
| C14 | C19 | C18 | H9 | 179.4° | 179.7° |
| C18 | C19 | C14 | C15 | 1.7° | 0.3° |
| C19 | C18 | C17 | H9 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 0.7° | 0.6° |
| C19 | C18 | C17 | O3 | 179.8° | 179.1° |
| C7 | N1 | C6 | H6 | 180.0° | 180.0° |
| C7 | N1 | C6 | C5 | 19.5° | 99.8° |
| C7 | N1 | C6 | C1 | 161.1° | 80.2° |
| N1 | C7 | C8 | H3 | 0.1° | 0.0° |
| C14 | C15 | C16 | H8 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.3° | 0.2° |
| C14 | C15 | C16 | C20 | 178.4° | 179.4° |
| C15 | C14 | C19 | H10 | 178.4° | 179.8° |
| C18 | C17 | C16 | C15 | 0.9° | 0.5° |
| C18 | C17 | C16 | O3 | 179.2° | 179.8° |
| C18 | C17 | C16 | C20 | 179.8° | 179.3° |
| C18 | C17 | O3 | C21 | 163.6° | 161.3° |
| C17 | C18 | C19 | H10 | 179.4° | 179.9° |
| C15 | C16 | C17 | C20 | 179.0° | 179.7° |
| C15 | C16 | C17 | O3 | 179.9° | 179.3° |
| C15 | C16 | C20 | C21 | 165.3° | 164.2° |
| C15 | C16 | C20 | H12 | 76.3° | 46.0° |
| C15 | C16 | C20 | H13 | 46.8° | 77.7° |
| N1 | C6 | C5 | C1 | 179.4° | 180.0° |
| N1 | C6 | C5 | C4 | 179.6° | 180.0° |
| N1 | C6 | C1 | C13 | 1.0° | 0.1° |
| N1 | C6 | C1 | C2 | 179.9° | 179.7° |
| N1 | C6 | C5 | H2 | 0.4° | 0.0° |
| C16 | C17 | O3 | C21 | 15.6° | 19.0° |
| C17 | C16 | C20 | C21 | 15.9° | 15.5° |
| C17 | C16 | C15 | H8 | 179.7° | 179.8° |
| C16 | C17 | C18 | H9 | 179.3° | 179.7° |
| C17 | C16 | C20 | H12 | 102.5° | 133.7° |
| C17 | C16 | C20 | H13 | 134.4° | 102.7° |
| O3 | C17 | C16 | C20 | 0.9° | 1.0° |
| C17 | O3 | C21 | C20 | 25.8° | 27.8° |
| O3 | C17 | C18 | H9 | 0.2° | 0.6° |
| C17 | O3 | C21 | H14 | 93.7° | 90.5° |
| C17 | O3 | C21 | H15 | 145.3° | 146.2° |
| C16 | C20 | C21 | O3 | 24.8° | 25.3° |
| C16 | C20 | C21 | H12 | 118.5° | 118.2° |
| C16 | C20 | C21 | H13 | 118.5° | 118.1° |
| C20 | C16 | C15 | H8 | 1.6° | 0.5° |
| C16 | C20 | H12 | H13 | 124.3° | 123.7° |
| C16 | C20 | C21 | H14 | 94.8° | 92.9° |
| C16 | C20 | C21 | H15 | 144.3° | 143.8° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C1 | C13 | 179.7° | 180.0° |
| C5 | C6 | C1 | C2 | 0.7° | 0.2° |
| C6 | C5 | C4 | H1 | 179.9° | 179.7° |
| C5 | C6 | N1 | H6 | 160.5° | 80.2° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.1° | 0.3° |
| C5 | C4 | C3 | H7 | 179.9° | 179.7° |
| O3 | C21 | C20 | H14 | 119.5° | 118.3° |
| O3 | C21 | C20 | H15 | 119.5° | 118.5° |
| O3 | C21 | C20 | H12 | 93.7° | 143.6° |
| O3 | C21 | C20 | H13 | 143.2° | 92.8° |
| O3 | C21 | H14 | H15 | 121.4° | 123.4° |
| C21 | C20 | H12 | H13 | 124.4° | 123.7° |
| C20 | C21 | H14 | H15 | 121.4° | 123.3° |
| C6 | C1 | C13 | O2 | 17.6° | 4.3° |
| C6 | C1 | C13 | C2 | 179.0° | 179.8° |
| C6 | C1 | C13 | O1 | 163.8° | 175.6° |
| C6 | C1 | C2 | C3 | 0.9° | 0.5° |
| C1 | C6 | C5 | H2 | 179.8° | 179.9° |
| C1 | C6 | N1 | H6 | 18.8° | 99.9° |
| C6 | C1 | C2 | H11 | 179.1° | 179.9° |
| C4 | C3 | C2 | C1 | 0.6° | 0.5° |
| C4 | C3 | C2 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | H2 | 179.9° | 179.9° |
| C4 | C3 | C2 | H11 | 179.4° | 180.0° |
| O2 | C13 | C1 | O1 | 178.7° | 180.0° |
| O2 | C13 | C1 | C2 | 163.5° | 175.9° |
| O2 | C13 | O1 | H16 | 0.0° | 0.0° |
| C13 | C1 | C2 | C3 | 179.9° | 179.7° |
| C13 | C1 | C2 | H11 | 0.1° | 0.3° |
| C1 | C13 | O1 | H16 | 178.5° | 180.0° |
| C2 | C1 | C13 | O1 | 15.2° | 4.1° |
| C1 | C2 | C3 | H11 | 180.0° | 179.4° |
| C1 | C2 | C3 | H7 | 179.4° | 179.5° |
| C2 | C3 | C4 | H1 | 179.9° | 180.0° |
| H1 | C4 | C5 | H2 | 0.1° | 0.3° |
| H1 | C4 | C3 | H7 | 0.1° | 0.0° |
| H3 | C8 | C9 | H4 | 0.1° | 0.0° |
| H4 | C9 | C10 | H5 | 0.2° | 0.1° |
| H7 | C3 | C2 | H11 | 0.6° | 0.0° |
| H9 | C18 | C19 | H10 | 0.6° | 0.2° |
| H12 | C20 | C21 | H14 | 146.8° | 25.3° |
| H12 | C20 | C21 | H15 | 25.8° | 97.9° |
| H13 | C20 | C21 | H14 | 23.7° | 148.9° |
| H13 | C20 | C21 | H15 | 97.3° | 25.7° |
