U9E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.33Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C16 | N2 | sing | 1.38Å | 1.33Å | Aromatic |
| C16 | C13 | doub | 1.41Å | 1.33Å | Aromatic |
| N2 | C15 | sing | 1.37Å | 1.33Å | Aromatic |
| C19 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C1 | sing | 1.51Å | 1.53Å | |
| C15 | C14 | doub | 1.34Å | 1.33Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.46Å | 1.33Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.33Å | |
| C1 | C11 | doub | 1.38Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.33Å | Aromatic |
| C11 | N1 | sing | 1.37Å | 1.33Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.33Å | |
| C2 | C9 | doub | 1.39Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C9 | sing | 1.38Å | 1.33Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.42Å | 1.33Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | CL1 | sing | 1.74Å | 1.72Å | |
| O2 | C10 | doub | 1.22Å | 1.25Å | |
| C10 | O1 | sing | 1.35Å | 1.25Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 120.4° | 120.2° |
| C17 | C18 | C19 | 118.3° | 120.9° |
| C17 | C18 | H1 | 120.9° | 119.6° |
| C18 | C17 | H2 | 119.8° | 119.9° |
| C17 | C16 | N2 | 131.0° | 133.3° |
| C17 | C16 | C13 | 121.2° | 119.6° |
| C16 | C17 | H2 | 119.8° | 119.9° |
| C18 | C19 | C12 | 118.7° | 120.2° |
| C19 | C18 | H1 | 120.9° | 119.5° |
| C18 | C19 | H4 | 120.7° | 119.9° |
| C21 | C20 | C1 | 110.7° | 109.5° |
| C21 | C20 | H5 | 109.1° | 109.5° |
| C21 | C20 | H6 | 109.2° | 109.5° |
| C20 | C21 | H7 | 109.5° | 109.4° |
| C20 | C21 | H8 | 109.5° | 109.5° |
| C20 | C21 | H9 | 109.4° | 109.4° |
| N2 | C16 | C13 | 107.7° | 107.1° |
| C16 | N2 | C15 | 108.4° | 109.8° |
| C16 | N2 | H17 | 125.8° | 125.1° |
| C16 | C13 | C12 | 121.2° | 119.8° |
| C16 | C13 | C14 | 107.9° | 106.2° |
| N2 | C15 | C14 | 107.6° | 109.9° |
| N2 | C15 | H3 | 126.2° | 125.1° |
| C15 | N2 | H17 | 125.8° | 125.1° |
| C19 | C12 | C13 | 120.2° | 119.4° |
| C19 | C12 | C11 | 120.0° | 120.4° |
| C12 | C19 | H4 | 120.7° | 119.9° |
| C20 | C1 | C11 | 125.5° | 126.2° |
| C20 | C1 | C2 | 126.9° | 126.2° |
| C1 | C20 | H5 | 109.2° | 109.5° |
| C1 | C20 | H6 | 109.2° | 109.5° |
| C15 | C14 | C13 | 108.3° | 107.0° |
| C14 | C15 | H3 | 126.2° | 125.1° |
| C15 | C14 | H16 | 125.9° | 126.5° |
| C12 | C13 | C14 | 130.9° | 134.0° |
| C13 | C12 | C11 | 119.8° | 120.3° |
| C13 | C14 | H16 | 125.8° | 126.5° |
| C12 | C11 | C1 | 125.5° | 125.7° |
| C12 | C11 | N1 | 125.3° | 125.6° |
| C11 | C1 | C2 | 107.6° | 107.6° |
| C1 | C11 | N1 | 109.2° | 108.7° |
| C1 | C2 | C3 | 126.8° | 126.5° |
| C1 | C2 | C9 | 107.4° | 107.1° |
| C11 | N1 | C9 | 106.3° | 108.7° |
| C11 | N1 | H15 | 126.8° | 125.6° |
| C7 | C8 | C3 | 120.0° | 119.9° |
| C8 | C7 | C6 | 120.1° | 120.2° |
| C8 | C7 | H12 | 120.0° | 119.9° |
| C7 | C8 | H13 | 120.0° | 120.1° |
| C8 | C3 | C2 | 120.1° | 120.1° |
| C8 | C3 | C4 | 120.0° | 119.7° |
| C3 | C8 | H13 | 120.0° | 120.0° |
| C3 | C2 | C9 | 125.8° | 126.4° |
| C2 | C3 | C4 | 119.9° | 120.1° |
| C2 | C9 | N1 | 109.5° | 107.8° |
| C2 | C9 | C10 | 125.3° | 126.1° |
| C7 | C6 | C5 | 119.9° | 120.2° |
| C7 | C6 | H11 | 120.1° | 119.8° |
| C6 | C7 | H12 | 120.0° | 119.9° |
| C3 | C4 | C5 | 120.0° | 119.8° |
| C3 | C4 | CL1 | 120.2° | 120.1° |
| N1 | C9 | C10 | 125.2° | 126.1° |
| C9 | N1 | H15 | 126.9° | 125.6° |
| C6 | C5 | C4 | 120.0° | 120.1° |
| C6 | C5 | H10 | 120.0° | 119.9° |
| C5 | C6 | H11 | 120.1° | 119.9° |
| C9 | C10 | O2 | 120.0° | 120.0° |
| C9 | C10 | O1 | 119.9° | 120.0° |
| C5 | C4 | CL1 | 119.9° | 120.1° |
| C4 | C5 | H10 | 120.0° | 120.0° |
| O2 | C10 | O1 | 120.0° | 120.0° |
| C10 | O1 | H14 | 109.5° | 114.0° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.4° | 109.5° |
| H7 | C21 | H9 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H2 | 180.0° | 179.7° |
| C17 | C18 | C19 | H1 | 180.0° | 179.4° |
| C18 | C17 | C16 | N2 | 179.9° | 180.0° |
| C18 | C17 | C16 | C13 | 0.0° | 0.1° |
| C17 | C18 | C19 | C12 | 0.1° | 0.6° |
| C17 | C18 | C19 | H4 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.3° |
| C17 | C16 | N2 | C13 | 179.9° | 179.9° |
| C17 | C16 | N2 | C15 | 180.0° | 179.9° |
| C17 | C16 | C13 | C12 | 0.1° | 0.1° |
| C17 | C16 | C13 | C14 | 179.9° | 179.8° |
| C16 | C17 | C18 | H1 | 180.0° | 179.7° |
| C17 | C16 | N2 | H17 | 0.0° | 0.1° |
| C18 | C19 | C12 | H4 | 180.0° | 179.4° |
| C18 | C19 | C12 | C13 | 0.0° | 0.6° |
| C18 | C19 | C12 | C11 | 179.9° | 179.4° |
| C19 | C18 | C17 | H2 | 179.9° | 180.0° |
| C21 | C20 | C1 | H5 | 120.2° | 120.0° |
| C21 | C20 | C1 | H6 | 120.2° | 120.0° |
| C21 | C20 | C1 | C11 | 131.8° | 90.1° |
| C21 | C20 | C1 | C2 | 48.4° | 90.0° |
| C21 | C20 | H5 | H6 | 119.4° | 120.0° |
| C20 | C21 | H7 | H8 | 120.0° | 120.0° |
| C20 | C21 | H7 | H9 | 120.0° | 119.9° |
| C20 | C21 | H8 | H9 | 120.0° | 120.0° |
| C16 | N2 | C15 | H17 | 180.0° | 180.0° |
| C16 | N2 | C15 | C14 | 0.1° | 0.2° |
| N2 | C16 | C13 | C12 | 180.0° | 180.0° |
| N2 | C16 | C13 | C14 | 0.0° | 0.2° |
| N2 | C16 | C17 | H2 | 0.1° | 0.3° |
| C16 | N2 | C15 | H3 | 179.9° | 179.8° |
| C13 | C16 | N2 | C15 | 0.1° | 0.0° |
| C16 | C13 | C12 | C19 | 0.1° | 0.3° |
| C16 | C13 | C14 | C15 | 0.0° | 0.3° |
| C16 | C13 | C12 | C14 | 179.9° | 179.8° |
| C16 | C13 | C12 | C11 | 180.0° | 179.7° |
| C13 | C16 | C17 | H2 | 180.0° | 179.6° |
| C16 | C13 | C14 | H16 | 180.0° | 179.8° |
| C13 | C16 | N2 | H17 | 179.9° | 180.0° |
| N2 | C15 | C14 | H3 | 180.0° | 179.6° |
| N2 | C15 | C14 | C13 | 0.0° | 0.3° |
| N2 | C15 | C14 | H16 | 180.0° | 179.8° |
| C19 | C12 | C13 | C11 | 179.9° | 180.0° |
| C19 | C12 | C13 | C14 | 180.0° | 180.0° |
| C19 | C12 | C11 | C1 | 120.5° | 114.7° |
| C19 | C12 | C11 | N1 | 59.5° | 65.0° |
| C12 | C19 | C18 | H1 | 179.9° | 180.0° |
| C20 | C1 | C11 | C12 | 0.1° | 0.4° |
| C20 | C1 | C11 | C2 | 179.9° | 179.9° |
| C20 | C1 | C11 | N1 | 180.0° | 179.9° |
| C20 | C1 | C2 | C3 | 0.2° | 0.1° |
| C20 | C1 | C2 | C9 | 180.0° | 179.7° |
| C1 | C20 | H5 | H6 | 119.4° | 120.0° |
| C1 | C20 | C21 | H7 | 180.0° | 180.0° |
| C1 | C20 | C21 | H8 | 60.0° | 60.0° |
| C1 | C20 | C21 | H9 | 60.0° | 60.0° |
| C15 | C14 | C13 | C12 | 179.9° | 179.9° |
| C15 | C14 | C13 | H16 | 180.0° | 179.9° |
| C14 | C15 | N2 | H17 | 179.9° | 179.8° |
| C13 | C12 | C11 | C1 | 59.6° | 65.3° |
| C13 | C12 | C11 | N1 | 120.5° | 115.0° |
| C13 | C12 | C19 | H4 | 180.0° | 180.0° |
| C12 | C13 | C14 | H16 | 0.1° | 0.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.1° |
| C13 | C14 | C15 | H3 | 180.0° | 179.9° |
| C12 | C11 | C1 | N1 | 180.0° | 179.7° |
| C12 | C11 | C1 | C2 | 179.9° | 179.7° |
| C12 | C11 | N1 | C9 | 180.0° | 180.0° |
| C11 | C12 | C19 | H4 | 0.1° | 0.0° |
| C12 | C11 | N1 | H15 | 0.0° | 0.1° |
| C11 | C1 | C2 | C3 | 179.9° | 179.8° |
| C11 | C1 | C2 | C9 | 0.1° | 0.3° |
| C1 | C11 | N1 | C9 | 0.1° | 0.3° |
| C11 | C1 | C20 | H5 | 108.1° | 30.0° |
| C11 | C1 | C20 | H6 | 11.6° | 150.0° |
| C1 | C11 | N1 | H15 | 180.0° | 179.6° |
| C2 | C1 | C11 | N1 | 0.1° | 0.0° |
| C1 | C2 | C3 | C8 | 102.4° | 89.5° |
| C1 | C2 | C3 | C9 | 179.8° | 179.4° |
| C1 | C2 | C3 | C4 | 77.6° | 89.9° |
| C1 | C2 | C9 | N1 | 0.1° | 0.4° |
| C1 | C2 | C9 | C10 | 179.9° | 179.6° |
| C2 | C1 | C20 | H5 | 71.8° | 150.0° |
| C2 | C1 | C20 | H6 | 168.6° | 30.0° |
| C11 | N1 | C9 | C2 | 0.0° | 0.4° |
| C11 | N1 | C9 | H15 | 180.0° | 179.9° |
| C11 | N1 | C9 | C10 | 180.0° | 179.6° |
| C7 | C8 | C3 | H13 | 180.0° | 179.7° |
| C7 | C8 | C3 | C2 | 179.9° | 180.0° |
| C8 | C7 | C6 | H12 | 180.0° | 180.0° |
| C7 | C8 | C3 | C4 | 0.1° | 0.6° |
| C8 | C7 | C6 | C5 | 0.0° | 0.0° |
| C8 | C7 | C6 | H11 | 180.0° | 180.0° |
| C8 | C3 | C2 | C4 | 180.0° | 179.4° |
| C8 | C3 | C2 | C9 | 77.4° | 90.0° |
| C3 | C8 | C7 | C6 | 0.0° | 0.3° |
| C8 | C3 | C4 | C5 | 0.1° | 0.6° |
| C8 | C3 | C4 | CL1 | 180.0° | 179.7° |
| C3 | C8 | C7 | H12 | 180.0° | 179.7° |
| C3 | C2 | C9 | N1 | 179.9° | 180.0° |
| C3 | C2 | C9 | C10 | 0.1° | 0.1° |
| C2 | C3 | C4 | C5 | 179.8° | 180.0° |
| C2 | C3 | C4 | CL1 | 0.0° | 0.3° |
| C2 | C3 | C8 | H13 | 0.2° | 0.3° |
| C9 | C2 | C3 | C4 | 102.5° | 90.6° |
| C2 | C9 | N1 | C10 | 180.0° | 180.0° |
| C2 | C9 | C10 | O2 | 62.6° | 0.0° |
| C2 | C9 | C10 | O1 | 117.2° | 180.0° |
| C2 | C9 | N1 | H15 | 180.0° | 179.5° |
| C7 | C6 | C5 | H11 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.1° | 0.1° |
| C7 | C6 | C5 | H10 | 179.9° | 180.0° |
| C6 | C7 | C8 | H13 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | CL1 | 179.8° | 179.7° |
| C3 | C4 | C5 | H10 | 179.8° | 179.7° |
| C4 | C3 | C8 | H13 | 179.9° | 179.7° |
| N1 | C9 | C10 | O2 | 117.3° | 180.0° |
| N1 | C9 | C10 | O1 | 62.8° | 0.0° |
| C6 | C5 | C4 | H10 | 180.0° | 180.0° |
| C6 | C5 | C4 | CL1 | 180.0° | 180.0° |
| C5 | C6 | C7 | H12 | 180.0° | 179.9° |
| C9 | C10 | O2 | O1 | 179.8° | 180.0° |
| C9 | C10 | O1 | H14 | 179.8° | 180.0° |
| C10 | C9 | N1 | H15 | 0.0° | 0.5° |
| C4 | C5 | C6 | H11 | 179.9° | 180.0° |
| CL1 | C4 | C5 | H10 | 0.0° | 0.0° |
| O2 | C10 | O1 | H14 | 0.0° | 0.0° |
| H1 | C18 | C17 | H2 | 0.0° | 0.6° |
| H1 | C18 | C19 | H4 | 0.1° | 0.6° |
| H3 | C15 | C14 | H16 | 0.1° | 0.1° |
| H3 | C15 | N2 | H17 | 0.1° | 0.2° |
| H5 | C20 | C21 | H7 | 59.8° | 60.0° |
| H5 | C20 | C21 | H8 | 60.2° | 60.0° |
| H5 | C20 | C21 | H9 | 179.8° | 180.0° |
| H6 | C20 | C21 | H7 | 59.8° | 60.0° |
| H6 | C20 | C21 | H8 | 179.8° | NaN° |
| H6 | C20 | C21 | H9 | 60.2° | 60.0° |
| H7 | C21 | H8 | H9 | 120.0° | 120.0° |
| H10 | C5 | C6 | H11 | 0.1° | 0.0° |
| H11 | C6 | C7 | H12 | 0.0° | 0.0° |
| H12 | C7 | C8 | H13 | 0.1° | 0.1° |
