ZEI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL17 | C16 | sing | 1.74Å | 1.74Å | |
| C16 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | C11 | doub | 1.35Å | 1.31Å | |
| C11 | C9 | sing | 1.46Å | 1.47Å | |
| C9 | N8 | sing | 1.35Å | 1.34Å | |
| C9 | O10 | doub | 1.22Å | 1.23Å | |
| N8 | C7 | sing | 1.40Å | 1.40Å | |
| C7 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C1 | sing | 1.43Å | 1.42Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| N8 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL17 | C16 | C18 | 119.4° | 119.8° |
| CL17 | C16 | C15 | 119.3° | 119.9° |
| C18 | C16 | C15 | 121.3° | 120.3° |
| C16 | C18 | C19 | 119.2° | 120.2° |
| C16 | C18 | H3 | 120.4° | 119.9° |
| C16 | C15 | C14 | 119.1° | 120.2° |
| C16 | C15 | H10 | 120.4° | 119.9° |
| C18 | C19 | C13 | 121.4° | 119.8° |
| C19 | C18 | H3 | 120.4° | 119.9° |
| C18 | C19 | H4 | 119.3° | 120.1° |
| C15 | C14 | C13 | 121.3° | 119.9° |
| C15 | C14 | H9 | 119.3° | 120.1° |
| C14 | C15 | H10 | 120.5° | 119.9° |
| C19 | C13 | C14 | 117.7° | 119.7° |
| C19 | C13 | C12 | 122.2° | 120.1° |
| C13 | C19 | H4 | 119.3° | 120.1° |
| C14 | C13 | C12 | 120.1° | 120.2° |
| C13 | C14 | H9 | 119.3° | 120.0° |
| C13 | C12 | C11 | 126.4° | 119.9° |
| C13 | C12 | H2 | 116.8° | 120.0° |
| C12 | C11 | C9 | 122.1° | 119.9° |
| C12 | C11 | H1 | 119.0° | 120.1° |
| C11 | C12 | H2 | 116.8° | 120.0° |
| C11 | C9 | N8 | 113.4° | 120.0° |
| C11 | C9 | O10 | 123.2° | 120.0° |
| C9 | C11 | H1 | 118.9° | 120.0° |
| N8 | C9 | O10 | 123.4° | 120.0° |
| C9 | N8 | C7 | 129.5° | 120.0° |
| C9 | N8 | H14 | 115.3° | 120.0° |
| N8 | C7 | C20 | 116.6° | 120.0° |
| N8 | C7 | C6 | 123.4° | 120.1° |
| C7 | N8 | H14 | 115.3° | 120.0° |
| C20 | C7 | C6 | 119.9° | 119.9° |
| C7 | C20 | C3 | 119.6° | 119.9° |
| C7 | C20 | H5 | 120.2° | 120.1° |
| C7 | C6 | C5 | 119.9° | 120.0° |
| C7 | C6 | H13 | 120.0° | 119.9° |
| C20 | C3 | O2 | 113.8° | 120.0° |
| C20 | C3 | C4 | 120.8° | 120.0° |
| C3 | C20 | H5 | 120.2° | 120.1° |
| C6 | C5 | C4 | 120.6° | 120.1° |
| C6 | C5 | H12 | 119.7° | 119.9° |
| C5 | C6 | H13 | 120.0° | 120.0° |
| O2 | C3 | C4 | 125.3° | 120.1° |
| C3 | O2 | C1 | 117.6° | 117.0° |
| C3 | C4 | C5 | 119.2° | 120.1° |
| C3 | C4 | H11 | 120.4° | 119.9° |
| C5 | C4 | H11 | 120.4° | 119.9° |
| C4 | C5 | H12 | 119.7° | 119.9° |
| O2 | C1 | H6 | 109.5° | 109.5° |
| O2 | C1 | H7 | 109.4° | 109.5° |
| O2 | C1 | H8 | 109.5° | 109.4° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL17 | C16 | C18 | C15 | 178.9° | 179.8° |
| CL17 | C16 | C18 | C19 | 178.7° | 180.0° |
| CL17 | C16 | C15 | C14 | 178.8° | 180.0° |
| CL17 | C16 | C18 | H3 | 1.3° | 0.0° |
| CL17 | C16 | C15 | H10 | 1.2° | 0.0° |
| C16 | C18 | C19 | H3 | 180.0° | 180.0° |
| C18 | C16 | C15 | C14 | 0.1° | 0.2° |
| C16 | C18 | C19 | C13 | 0.1° | 0.1° |
| C16 | C18 | C19 | H4 | 179.9° | 179.9° |
| C18 | C16 | C15 | H10 | 179.9° | 179.8° |
| C15 | C16 | C18 | C19 | 0.1° | 0.2° |
| C16 | C15 | C14 | H10 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C16 | C18 | H3 | 179.9° | 179.8° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C18 | C19 | C13 | H4 | 180.0° | 179.9° |
| C18 | C19 | C13 | C14 | 0.0° | 0.3° |
| C18 | C19 | C13 | C12 | 179.5° | 180.0° |
| C15 | C14 | C13 | C19 | 0.0° | 0.3° |
| C15 | C14 | C13 | H9 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 179.4° | 180.0° |
| C19 | C13 | C14 | C12 | 179.4° | 179.7° |
| C19 | C13 | C12 | C11 | 3.4° | 180.0° |
| C19 | C13 | C12 | H2 | 176.6° | 0.0° |
| C13 | C19 | C18 | H3 | 179.9° | 179.9° |
| C19 | C13 | C14 | H9 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 177.2° | 0.3° |
| C14 | C13 | C12 | H2 | 2.8° | 179.7° |
| C14 | C13 | C19 | H4 | 180.0° | 179.8° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C13 | C12 | C11 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | C9 | 179.8° | 180.0° |
| C13 | C12 | C11 | H1 | 0.2° | 0.2° |
| C12 | C13 | C19 | H4 | 0.5° | 0.1° |
| C12 | C13 | C14 | H9 | 0.6° | 0.0° |
| C12 | C11 | C9 | H1 | 180.0° | 179.8° |
| C12 | C11 | C9 | N8 | 174.5° | 179.7° |
| C12 | C11 | C9 | O10 | 5.7° | 0.2° |
| C11 | C9 | N8 | O10 | 179.8° | 180.0° |
| C11 | C9 | N8 | C7 | 178.9° | 174.7° |
| C9 | C11 | C12 | H2 | 0.2° | 0.0° |
| C11 | C9 | N8 | H14 | 1.1° | 5.3° |
| C9 | N8 | C7 | H14 | 180.0° | 180.0° |
| C9 | N8 | C7 | C20 | 146.3° | 33.3° |
| C9 | N8 | C7 | C6 | 32.2° | 146.1° |
| N8 | C9 | C11 | H1 | 5.5° | 0.0° |
| O10 | C9 | N8 | C7 | 1.3° | 5.3° |
| O10 | C9 | C11 | H1 | 174.3° | 180.0° |
| O10 | C9 | N8 | H14 | 178.7° | 174.7° |
| N8 | C7 | C20 | C6 | 178.5° | 179.5° |
| N8 | C7 | C20 | C3 | 178.5° | 180.0° |
| N8 | C7 | C6 | C5 | 178.5° | 180.0° |
| N8 | C7 | C20 | H5 | 1.5° | 0.3° |
| N8 | C7 | C6 | H13 | 1.5° | 0.2° |
| C7 | C20 | C3 | H5 | 180.0° | 179.7° |
| C20 | C7 | C6 | C5 | 0.1° | 0.5° |
| C7 | C20 | C3 | O2 | 176.8° | 179.7° |
| C7 | C20 | C3 | C4 | 0.1° | 0.3° |
| C20 | C7 | C6 | H13 | 179.9° | 179.7° |
| C20 | C7 | N8 | H14 | 33.7° | 146.7° |
| C6 | C7 | C20 | C3 | 0.0° | 0.6° |
| C7 | C6 | C5 | H13 | 180.0° | 179.8° |
| C7 | C6 | C5 | C4 | 0.2° | 0.3° |
| C6 | C7 | C20 | H5 | 180.0° | 179.8° |
| C7 | C6 | C5 | H12 | 179.8° | 179.8° |
| C6 | C7 | N8 | H14 | 147.8° | 33.8° |
| C20 | C3 | O2 | C4 | 176.7° | 179.9° |
| C20 | C3 | C4 | C5 | 0.1° | 0.1° |
| C20 | C3 | O2 | C1 | 171.9° | 180.0° |
| C20 | C3 | C4 | H11 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H12 | 180.0° | 180.0° |
| C6 | C5 | C4 | H11 | 179.9° | 180.0° |
| O2 | C3 | C4 | C5 | 176.4° | 180.0° |
| O2 | C3 | C20 | H5 | 3.2° | 0.1° |
| C3 | O2 | C1 | H6 | 180.0° | 60.0° |
| C3 | O2 | C1 | H7 | 60.0° | 180.0° |
| C3 | O2 | C1 | H8 | 60.0° | 60.0° |
| O2 | C3 | C4 | H11 | 3.5° | 0.0° |
| C3 | C4 | C5 | H11 | 180.0° | 180.0° |
| C4 | C3 | O2 | C1 | 4.9° | 0.0° |
| C4 | C3 | C20 | H5 | 179.9° | 180.0° |
| C3 | C4 | C5 | H12 | 179.9° | 180.0° |
| C4 | C5 | C6 | H13 | 179.9° | 179.9° |
| O2 | C1 | H6 | H7 | 120.0° | 120.0° |
| O2 | C1 | H6 | H8 | 120.0° | 119.9° |
| O2 | C1 | H7 | H8 | 120.0° | 120.0° |
| H1 | C11 | C12 | H2 | 179.8° | 179.7° |
| H3 | C18 | C19 | H4 | 0.1° | 0.1° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H9 | C14 | C15 | H10 | 0.0° | 0.0° |
| H11 | C4 | C5 | H12 | 0.1° | 0.0° |
| H12 | C5 | C6 | H13 | 0.2° | 0.0° |
