XEY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| N2 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.35Å | Aromatic |
| C17 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| N3 | C23 | trip | 1.14Å | 1.13Å | |
| C12 | N1 | sing | 1.40Å | 1.45Å | |
| C23 | C18 | sing | 1.43Å | 1.53Å | |
| N1 | C9 | sing | 1.36Å | 1.43Å | |
| N1 | C8 | sing | 1.35Å | 1.39Å | |
| C9 | C10 | doub | 1.38Å | 1.43Å | |
| C18 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C8 | doub | 1.22Å | 1.38Å | |
| C8 | C5 | sing | 1.42Å | 1.47Å | |
| C10 | C13 | sing | 1.48Å | 1.53Å | |
| C10 | C11 | sing | 1.41Å | 1.44Å | |
| C13 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C11 | doub | 1.38Å | 1.40Å | |
| C5 | C4 | sing | 1.48Å | 1.53Å | |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | CL2 | sing | 1.74Å | 1.78Å | |
| C7 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.78Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C16 | C15 | 120.6° | 120.9° |
| C16 | N2 | C17 | 121.4° | 121.8° |
| N2 | C16 | H6 | 119.7° | 119.6° |
| C16 | C15 | C14 | 119.3° | 119.3° |
| C16 | C15 | H5 | 120.3° | 120.3° |
| C15 | C16 | H6 | 119.7° | 119.6° |
| N2 | C17 | C12 | 119.1° | 120.7° |
| N2 | C17 | H7 | 120.4° | 119.6° |
| C15 | C14 | C12 | 120.6° | 118.4° |
| C15 | C14 | H4 | 119.7° | 120.9° |
| C14 | C15 | H5 | 120.3° | 120.4° |
| C17 | C12 | C14 | 118.9° | 119.0° |
| C17 | C12 | N1 | 120.6° | 120.5° |
| C12 | C17 | H7 | 120.5° | 119.7° |
| C14 | C12 | N1 | 120.5° | 120.5° |
| C12 | C14 | H4 | 119.7° | 120.8° |
| N3 | C23 | C18 | 179.3° | 179.9° |
| C12 | N1 | C9 | 119.9° | 119.5° |
| C12 | N1 | C8 | 119.1° | 119.4° |
| C23 | C18 | C19 | 117.3° | 120.2° |
| C23 | C18 | C13 | 122.8° | 120.2° |
| C9 | N1 | C8 | 120.9° | 121.1° |
| N1 | C9 | C10 | 118.5° | 120.8° |
| N1 | C9 | H13 | 120.7° | 119.6° |
| N1 | C8 | O1 | 119.5° | 119.8° |
| N1 | C8 | C5 | 121.0° | 120.3° |
| C9 | C10 | C13 | 120.3° | 120.2° |
| C9 | C10 | C11 | 120.6° | 119.7° |
| C10 | C9 | H13 | 120.7° | 119.6° |
| C19 | C18 | C13 | 119.9° | 119.6° |
| C18 | C19 | C20 | 120.7° | 120.0° |
| C18 | C19 | H8 | 119.7° | 120.0° |
| C18 | C13 | C10 | 124.5° | 120.2° |
| C18 | C13 | C22 | 118.5° | 119.6° |
| C19 | C20 | C21 | 120.3° | 120.4° |
| C20 | C19 | H8 | 119.6° | 120.0° |
| C19 | C20 | H9 | 119.8° | 119.8° |
| O1 | C8 | C5 | 119.5° | 119.9° |
| C8 | C5 | C11 | 117.9° | 119.2° |
| C8 | C5 | C4 | 119.5° | 120.4° |
| C13 | C10 | C11 | 119.1° | 120.1° |
| C10 | C13 | C22 | 116.9° | 120.2° |
| C10 | C11 | C5 | 121.0° | 118.9° |
| C10 | C11 | H3 | 119.5° | 120.6° |
| C13 | C22 | C21 | 120.8° | 120.0° |
| C13 | C22 | H11 | 119.6° | 120.0° |
| C20 | C21 | C22 | 119.8° | 120.5° |
| C21 | C20 | H9 | 119.8° | 119.8° |
| C20 | C21 | H10 | 120.1° | 119.8° |
| C11 | C5 | C4 | 122.5° | 120.4° |
| C5 | C11 | H3 | 119.5° | 120.5° |
| C5 | C4 | C6 | 120.3° | 120.2° |
| C5 | C4 | C2 | 119.7° | 120.1° |
| C22 | C21 | H10 | 120.1° | 119.7° |
| C21 | C22 | H11 | 119.6° | 120.0° |
| C6 | C4 | C2 | 120.0° | 119.8° |
| C4 | C6 | C7 | 120.4° | 119.9° |
| C4 | C6 | H2 | 119.8° | 120.1° |
| C4 | C2 | C1 | 119.2° | 119.9° |
| C4 | C2 | H1 | 120.4° | 120.1° |
| C6 | C7 | CL2 | 120.1° | 120.0° |
| C6 | C7 | C3 | 119.8° | 120.1° |
| C7 | C6 | H2 | 119.8° | 120.0° |
| C2 | C1 | C3 | 120.9° | 120.1° |
| C2 | C1 | CL1 | 119.5° | 119.9° |
| C1 | C2 | H1 | 120.4° | 120.0° |
| CL2 | C7 | C3 | 120.1° | 120.0° |
| C7 | C3 | C1 | 119.7° | 120.3° |
| C7 | C3 | H12 | 120.1° | 119.8° |
| C3 | C1 | CL1 | 119.5° | 120.0° |
| C1 | C3 | H12 | 120.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C16 | C15 | H6 | 180.0° | 179.7° |
| N2 | C16 | C15 | C14 | 0.6° | 0.0° |
| C16 | N2 | C17 | C12 | 0.3° | 0.5° |
| N2 | C16 | C15 | H5 | 179.4° | 180.0° |
| C16 | N2 | C17 | H7 | 179.7° | 179.7° |
| C15 | C16 | N2 | C17 | 0.5° | 0.2° |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C16 | C15 | C14 | C12 | 0.6° | 0.0° |
| C16 | C15 | C14 | H4 | 179.4° | 179.9° |
| N2 | C17 | C12 | H7 | 180.0° | 179.8° |
| N2 | C17 | C12 | C14 | 0.2° | 0.6° |
| N2 | C17 | C12 | N1 | 179.7° | 179.8° |
| C17 | N2 | C16 | H6 | 179.5° | 180.0° |
| C15 | C14 | C12 | C17 | 0.3° | 0.3° |
| C15 | C14 | C12 | H4 | 180.0° | 179.9° |
| C15 | C14 | C12 | N1 | 179.8° | 180.0° |
| C14 | C15 | C16 | H6 | 179.3° | 179.7° |
| C17 | C12 | C14 | N1 | 179.5° | 179.6° |
| C17 | C12 | N1 | C9 | 115.8° | 89.3° |
| C17 | C12 | N1 | C8 | 64.0° | 89.9° |
| C17 | C12 | C14 | H4 | 179.7° | 179.8° |
| C14 | C12 | N1 | C9 | 63.6° | 90.4° |
| C14 | C12 | N1 | C8 | 116.5° | 90.5° |
| C12 | C14 | C15 | H5 | 179.5° | 180.0° |
| C14 | C12 | C17 | H7 | 179.8° | 179.7° |
| N3 | C23 | C18 | C19 | 7.9° | 114.5° |
| N3 | C23 | C18 | C13 | 171.7° | 65.6° |
| C12 | N1 | C9 | C8 | 179.9° | 179.1° |
| C12 | N1 | C9 | C10 | 179.0° | 180.0° |
| C12 | N1 | C8 | O1 | 0.9° | 0.3° |
| C12 | N1 | C8 | C5 | 179.7° | 179.7° |
| N1 | C12 | C14 | H4 | 0.2° | 0.1° |
| N1 | C12 | C17 | H7 | 0.3° | 0.0° |
| C12 | N1 | C9 | H13 | 1.0° | 0.6° |
| C23 | C18 | C19 | C13 | 179.6° | 179.9° |
| C23 | C18 | C19 | C20 | 179.6° | 179.9° |
| C23 | C18 | C13 | C10 | 0.2° | 0.4° |
| C23 | C18 | C13 | C22 | 179.6° | 179.9° |
| C23 | C18 | C19 | H8 | 0.5° | 0.0° |
| N1 | C9 | C10 | H13 | 180.0° | 179.4° |
| C9 | N1 | C8 | O1 | 179.2° | 179.4° |
| C9 | N1 | C8 | C5 | 0.1° | 0.5° |
| N1 | C9 | C10 | C13 | 178.9° | 179.5° |
| N1 | C9 | C10 | C11 | 1.3° | 0.6° |
| C8 | N1 | C9 | C10 | 0.9° | 0.9° |
| N1 | C8 | O1 | C5 | 179.4° | 179.9° |
| N1 | C8 | C5 | C11 | 0.2° | 0.1° |
| N1 | C8 | C5 | C4 | 179.8° | 179.7° |
| C8 | N1 | C9 | H13 | 179.1° | 179.8° |
| C9 | C10 | C13 | C18 | 45.3° | 74.6° |
| C9 | C10 | C13 | C11 | 177.6° | 179.9° |
| C9 | C10 | C13 | C22 | 134.1° | 105.1° |
| C9 | C10 | C11 | C5 | 1.0° | 0.0° |
| C9 | C10 | C11 | H3 | 179.0° | 180.0° |
| C18 | C19 | C20 | H8 | 180.0° | 179.9° |
| C19 | C18 | C13 | C10 | 179.4° | 179.7° |
| C19 | C18 | C13 | C22 | 0.1° | 0.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C18 | C19 | C20 | H9 | 179.8° | 180.0° |
| C13 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C13 | C10 | C22 | 179.4° | 179.7° |
| C18 | C13 | C10 | C11 | 137.1° | 105.3° |
| C18 | C13 | C22 | C21 | 0.1° | 0.0° |
| C13 | C18 | C19 | H8 | 179.9° | 179.9° |
| C18 | C13 | C22 | H11 | 180.0° | 179.7° |
| C19 | C20 | C21 | H9 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C19 | C20 | C21 | H10 | 179.8° | 180.0° |
| O1 | C8 | C5 | C11 | 179.5° | 180.0° |
| O1 | C8 | C5 | C4 | 0.9° | 0.4° |
| C8 | C5 | C11 | C10 | 0.3° | 0.3° |
| C8 | C5 | C11 | C4 | 179.6° | 179.6° |
| C8 | C5 | C4 | C6 | 43.7° | 64.7° |
| C8 | C5 | C4 | C2 | 135.0° | 115.3° |
| C8 | C5 | C11 | H3 | 179.7° | 179.7° |
| C13 | C10 | C11 | C5 | 178.6° | 179.9° |
| C10 | C13 | C22 | C21 | 179.4° | 179.7° |
| C13 | C10 | C11 | H3 | 1.4° | 0.0° |
| C10 | C13 | C22 | H11 | 0.6° | 0.0° |
| C13 | C10 | C9 | H13 | 1.1° | 0.1° |
| C11 | C10 | C13 | C22 | 43.4° | 75.0° |
| C10 | C11 | C5 | H3 | 180.0° | 180.0° |
| C10 | C11 | C5 | C4 | 179.3° | 180.0° |
| C11 | C10 | C9 | H13 | 178.7° | 180.0° |
| C13 | C22 | C21 | C20 | 0.1° | 0.0° |
| C13 | C22 | C21 | H11 | 180.0° | 179.7° |
| C13 | C22 | C21 | H10 | 179.9° | 180.0° |
| C20 | C21 | C22 | H10 | 180.0° | 180.0° |
| C21 | C20 | C19 | H8 | 179.8° | 179.9° |
| C20 | C21 | C22 | H11 | 179.9° | 179.7° |
| C11 | C5 | C4 | C6 | 136.7° | 115.0° |
| C11 | C5 | C4 | C2 | 44.6° | 65.1° |
| C5 | C4 | C6 | C2 | 178.7° | 180.0° |
| C5 | C4 | C6 | C7 | 179.5° | 179.7° |
| C5 | C4 | C2 | C1 | 179.5° | 180.0° |
| C5 | C4 | C2 | H1 | 0.5° | 0.0° |
| C5 | C4 | C6 | H2 | 0.5° | 0.2° |
| C4 | C5 | C11 | H3 | 0.7° | 0.1° |
| C22 | C21 | C20 | H9 | 179.8° | 180.0° |
| C4 | C6 | C7 | H2 | 180.0° | 179.9° |
| C6 | C4 | C2 | C1 | 0.8° | 0.0° |
| C4 | C6 | C7 | CL2 | 179.8° | 180.0° |
| C4 | C6 | C7 | C3 | 0.2° | 0.6° |
| C6 | C4 | C2 | H1 | 179.3° | 180.0° |
| C2 | C4 | C6 | C7 | 0.7° | 0.3° |
| C4 | C2 | C1 | H1 | 180.0° | 180.0° |
| C4 | C2 | C1 | C3 | 0.3° | 0.0° |
| C4 | C2 | C1 | CL1 | 179.2° | 179.7° |
| C2 | C4 | C6 | H2 | 179.3° | 179.8° |
| C6 | C7 | CL2 | C3 | 179.6° | 179.4° |
| C6 | C7 | C3 | C1 | 0.4° | 0.6° |
| C6 | C7 | C3 | H12 | 179.7° | 179.4° |
| C2 | C1 | C3 | C7 | 0.3° | 0.3° |
| C2 | C1 | C3 | CL1 | 179.4° | 179.7° |
| C2 | C1 | C3 | H12 | 179.7° | 179.7° |
| CL2 | C7 | C3 | C1 | 179.3° | 179.9° |
| CL2 | C7 | C6 | H2 | 0.2° | 0.0° |
| CL2 | C7 | C3 | H12 | 0.7° | 0.0° |
| C7 | C3 | C1 | H12 | 180.0° | 180.0° |
| C7 | C3 | C1 | CL1 | 179.8° | 180.0° |
| C3 | C7 | C6 | H2 | 179.8° | 179.5° |
| C3 | C1 | C2 | H1 | 179.8° | 180.0° |
| CL1 | C1 | C2 | H1 | 0.8° | 0.3° |
| CL1 | C1 | C3 | H12 | 0.2° | 0.0° |
| H4 | C14 | C15 | H5 | 0.5° | 0.0° |
| H5 | C15 | C16 | H6 | 0.7° | 0.3° |
| H8 | C19 | C20 | H9 | 0.2° | 0.1° |
| H9 | C20 | C21 | H10 | 0.2° | 0.1° |
| H10 | C21 | C22 | H11 | 0.1° | 0.3° |
