U3E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.49Å | |
| C13 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N3 | sing | 1.40Å | 1.42Å | |
| N3 | C17 | sing | 1.35Å | 1.36Å | |
| C20 | C19 | sing | 1.53Å | 1.50Å | |
| C20 | C21 | sing | 1.53Å | 1.50Å | |
| O2 | C18 | doub | 1.21Å | 1.23Å | |
| C19 | C21 | sing | 1.53Å | 1.50Å | |
| C18 | C21 | sing | 1.51Å | 1.52Å | |
| C18 | N4 | sing | 1.35Å | 1.36Å | |
| C17 | O1 | doub | 1.22Å | 1.23Å | |
| C17 | C14 | sing | 1.48Å | 1.50Å | |
| C8 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| N4 | C16 | sing | 1.39Å | 1.41Å | |
| C16 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C2 | 119.7° | 120.3° |
| C1 | C3 | C5 | 120.3° | 120.1° |
| C3 | C1 | H1 | 120.1° | 119.8° |
| C1 | C3 | H3 | 119.8° | 120.0° |
| C1 | C2 | C4 | 120.4° | 120.1° |
| C2 | C1 | H1 | 120.1° | 119.9° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C3 | C5 | C12 | 120.9° | 119.9° |
| C3 | C5 | H5 | 119.5° | 120.1° |
| C5 | C3 | H3 | 119.8° | 119.9° |
| C2 | C4 | C12 | 120.8° | 119.9° |
| C2 | C4 | H4 | 119.6° | 120.1° |
| C4 | C2 | H2 | 119.8° | 119.9° |
| C5 | C12 | C4 | 117.8° | 119.7° |
| C5 | C12 | C13 | 121.0° | 120.2° |
| C12 | C5 | H5 | 119.6° | 120.0° |
| C4 | C12 | C13 | 121.2° | 120.1° |
| C12 | C4 | H4 | 119.6° | 120.1° |
| C12 | C13 | C10 | 121.7° | 120.5° |
| C12 | C13 | C7 | 121.4° | 120.5° |
| C10 | C13 | C7 | 117.0° | 119.0° |
| C13 | C10 | N1 | 124.3° | 120.8° |
| C13 | C10 | H10 | 117.9° | 119.6° |
| C13 | C7 | C15 | 120.1° | 118.3° |
| C13 | C7 | H7 | 119.9° | 120.9° |
| C10 | N1 | C11 | 117.5° | 121.9° |
| N1 | C10 | H10 | 117.9° | 119.6° |
| C7 | C15 | C11 | 117.6° | 119.1° |
| C7 | C15 | N3 | 118.2° | 120.4° |
| C15 | C7 | H7 | 119.9° | 120.9° |
| N1 | C11 | C15 | 123.5° | 121.0° |
| N1 | C11 | H11 | 118.3° | 119.5° |
| C11 | C15 | N3 | 124.1° | 120.5° |
| C15 | C11 | H11 | 118.3° | 119.5° |
| C15 | N3 | C17 | 127.8° | 120.1° |
| C15 | N3 | H17 | 116.1° | 120.0° |
| N3 | C17 | O1 | 122.9° | 119.9° |
| N3 | C17 | C14 | 116.5° | 120.0° |
| C17 | N3 | H17 | 116.1° | 120.0° |
| C19 | C20 | C21 | 60.1° | 60.0° |
| C20 | C19 | C21 | 60.1° | 60.0° |
| C19 | C20 | H14 | 120.0° | 117.5° |
| C19 | C20 | H15 | 120.0° | 117.5° |
| C20 | C19 | H12 | 120.0° | 117.5° |
| C20 | C19 | H13 | 120.0° | 117.5° |
| C20 | C21 | C19 | 59.9° | 60.0° |
| C20 | C21 | C18 | 117.5° | 117.5° |
| C21 | C20 | H14 | 120.0° | 117.5° |
| C21 | C20 | H15 | 120.0° | 117.5° |
| C20 | C21 | H16 | 116.8° | 117.5° |
| O2 | C18 | C21 | 121.8° | 120.0° |
| O2 | C18 | N4 | 123.8° | 120.0° |
| C19 | C21 | C18 | 117.4° | 117.5° |
| C19 | C21 | H16 | 116.8° | 117.5° |
| C21 | C19 | H12 | 120.0° | 117.5° |
| C21 | C19 | H13 | 120.0° | 117.5° |
| C21 | C18 | N4 | 114.5° | 120.0° |
| C18 | C21 | H16 | 116.5° | 115.5° |
| C18 | N4 | C16 | 128.7° | 120.0° |
| C18 | N4 | H18 | 115.6° | 120.0° |
| O1 | C17 | C14 | 120.6° | 120.0° |
| C17 | C14 | C8 | 123.6° | 120.9° |
| C17 | C14 | C6 | 117.8° | 120.8° |
| C14 | C8 | C16 | 118.6° | 118.9° |
| C8 | C14 | C6 | 118.6° | 118.3° |
| C14 | C8 | H8 | 120.7° | 120.6° |
| C8 | C16 | N4 | 124.0° | 119.7° |
| C8 | C16 | N2 | 122.7° | 120.7° |
| C16 | C8 | H8 | 120.7° | 120.5° |
| C14 | C6 | C9 | 118.7° | 119.1° |
| C14 | C6 | H6 | 120.7° | 120.5° |
| N4 | C16 | N2 | 113.3° | 119.7° |
| C16 | N4 | H18 | 115.6° | 120.0° |
| C16 | N2 | C9 | 117.5° | 122.0° |
| C6 | C9 | N2 | 124.0° | 121.0° |
| C9 | C6 | H6 | 120.6° | 120.5° |
| C6 | C9 | H9 | 118.0° | 119.4° |
| N2 | C9 | H9 | 118.0° | 119.6° |
| H14 | C20 | H15 | 109.5° | 115.6° |
| H12 | C19 | H13 | 109.4° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C2 | H1 | 180.0° | 179.2° |
| C1 | C3 | C5 | H3 | 180.0° | 179.2° |
| C3 | C1 | C2 | C4 | 0.1° | 0.5° |
| C1 | C3 | C5 | C12 | 0.5° | 0.5° |
| C1 | C3 | C5 | H5 | 179.5° | 179.5° |
| C3 | C1 | C2 | H2 | 179.9° | 179.5° |
| C2 | C1 | C3 | C5 | 0.3° | 0.8° |
| C1 | C2 | C4 | H2 | 180.0° | 180.0° |
| C1 | C2 | C4 | C12 | 0.1° | 0.0° |
| C1 | C2 | C4 | H4 | 179.9° | 179.7° |
| C2 | C1 | C3 | H3 | 179.7° | 180.0° |
| C3 | C5 | C12 | H5 | 180.0° | 180.0° |
| C3 | C5 | C12 | C4 | 0.5° | 0.0° |
| C3 | C5 | C12 | C13 | 179.6° | 180.0° |
| C5 | C3 | C1 | H1 | 179.7° | 180.0° |
| C2 | C4 | C12 | C5 | 0.3° | 0.3° |
| C2 | C4 | C12 | H4 | 180.0° | 179.7° |
| C2 | C4 | C12 | C13 | 179.8° | 179.8° |
| C4 | C2 | C1 | H1 | 179.9° | 179.7° |
| C5 | C12 | C4 | C13 | 179.9° | 179.9° |
| C5 | C12 | C13 | C10 | 35.4° | 180.0° |
| C5 | C12 | C13 | C7 | 144.6° | 0.1° |
| C5 | C12 | C4 | H4 | 179.7° | 180.0° |
| C12 | C5 | C3 | H3 | 179.5° | 179.7° |
| C4 | C12 | C13 | C10 | 144.7° | 0.1° |
| C4 | C12 | C13 | C7 | 35.4° | 180.0° |
| C4 | C12 | C5 | H5 | 179.5° | 179.9° |
| C12 | C4 | C2 | H2 | 179.9° | 180.0° |
| C12 | C13 | C10 | C7 | 179.9° | 179.9° |
| C12 | C13 | C10 | N1 | 179.9° | 180.0° |
| C12 | C13 | C7 | C15 | 179.9° | 179.9° |
| C13 | C12 | C4 | H4 | 0.2° | 0.1° |
| C13 | C12 | C5 | H5 | 0.4° | 0.0° |
| C12 | C13 | C7 | H7 | 0.1° | 0.0° |
| C12 | C13 | C10 | H10 | 0.1° | 0.1° |
| C13 | C10 | N1 | H10 | 180.0° | 179.9° |
| C10 | C13 | C7 | C15 | 0.0° | 0.1° |
| C13 | C10 | N1 | C11 | 0.0° | 0.0° |
| C10 | C13 | C7 | H7 | 179.9° | 179.9° |
| C7 | C13 | C10 | N1 | 0.1° | 0.1° |
| C13 | C7 | C15 | H7 | 180.0° | 180.0° |
| C13 | C7 | C15 | C11 | 0.1° | 0.0° |
| C13 | C7 | C15 | N3 | 179.7° | 180.0° |
| C7 | C13 | C10 | H10 | 180.0° | 180.0° |
| C10 | N1 | C11 | C15 | 0.2° | 0.0° |
| C10 | N1 | C11 | H11 | 179.8° | 180.0° |
| C7 | C15 | C11 | N1 | 0.2° | 0.0° |
| C7 | C15 | C11 | N3 | 179.6° | 180.0° |
| C7 | C15 | N3 | C17 | 178.7° | 35.0° |
| C7 | C15 | N3 | H17 | 1.3° | 145.0° |
| C7 | C15 | C11 | H11 | 179.8° | 180.0° |
| N1 | C11 | C15 | H11 | 180.0° | 180.0° |
| N1 | C11 | C15 | N3 | 179.8° | 179.9° |
| C11 | N1 | C10 | H10 | 179.9° | 180.0° |
| C11 | C15 | N3 | C17 | 1.7° | 145.0° |
| C11 | C15 | N3 | H17 | 178.3° | 35.0° |
| C11 | C15 | C7 | H7 | 179.9° | 180.0° |
| C15 | N3 | C17 | H17 | 180.0° | 180.0° |
| C15 | N3 | C17 | O1 | 5.9° | 4.7° |
| C15 | N3 | C17 | C14 | 175.7° | 175.3° |
| N3 | C15 | C7 | H7 | 0.3° | 0.0° |
| N3 | C15 | C11 | H11 | 0.2° | 0.1° |
| N3 | C17 | O1 | C14 | 178.4° | 180.0° |
| N3 | C17 | C14 | C8 | 13.2° | 180.0° |
| N3 | C17 | C14 | C6 | 167.1° | 0.0° |
| C19 | C20 | C21 | H14 | 109.5° | 107.5° |
| C19 | C20 | C21 | H15 | 109.5° | 107.5° |
| C20 | C19 | C21 | H12 | 109.5° | 107.5° |
| C20 | C19 | C21 | H13 | 109.5° | 107.5° |
| C20 | C19 | C21 | C18 | 107.6° | 107.5° |
| C19 | C20 | H14 | H15 | 144.7° | 145.7° |
| C19 | C20 | C21 | H16 | 106.9° | 107.5° |
| C20 | C19 | H12 | H13 | 144.7° | 145.7° |
| C20 | C21 | C18 | O2 | 22.0° | 0.0° |
| C20 | C21 | C18 | H16 | 145.9° | 145.7° |
| C20 | C21 | C18 | N4 | 157.7° | 180.0° |
| C21 | C20 | H14 | H15 | 144.7° | 145.7° |
| O2 | C18 | C21 | C19 | 46.4° | 68.7° |
| O2 | C18 | C21 | N4 | 179.7° | 180.0° |
| O2 | C18 | N4 | C16 | 1.4° | 5.0° |
| O2 | C18 | C21 | H16 | 168.0° | 145.7° |
| O2 | C18 | N4 | H18 | 178.6° | 174.9° |
| C19 | C21 | C18 | H16 | 145.6° | 145.7° |
| C19 | C21 | C18 | N4 | 133.9° | 111.4° |
| C21 | C19 | H12 | H13 | 144.7° | 145.7° |
| C21 | C18 | N4 | C16 | 178.3° | 175.0° |
| C18 | C21 | C20 | H14 | 143.2° | 0.0° |
| C18 | C21 | C20 | H15 | 2.2° | 145.0° |
| C18 | C21 | C19 | H12 | 2.0° | 0.0° |
| C18 | C21 | C19 | H13 | 143.0° | 145.0° |
| C21 | C18 | N4 | H18 | 1.7° | 5.1° |
| C18 | N4 | C16 | C8 | 16.3° | 175.0° |
| C18 | N4 | C16 | H18 | 180.0° | 179.9° |
| C18 | N4 | C16 | N2 | 163.8° | 4.2° |
| N4 | C18 | C21 | H16 | 11.8° | 34.3° |
| O1 | C17 | C14 | C8 | 168.3° | 0.0° |
| O1 | C17 | C14 | C6 | 11.5° | 180.0° |
| O1 | C17 | N3 | H17 | 174.2° | 175.3° |
| C17 | C14 | C8 | C6 | 179.7° | 180.0° |
| C17 | C14 | C8 | C16 | 180.0° | 179.5° |
| C17 | C14 | C6 | C9 | 179.9° | 180.0° |
| C14 | C17 | N3 | H17 | 4.3° | 4.7° |
| C17 | C14 | C6 | H6 | 0.1° | 0.3° |
| C17 | C14 | C8 | H8 | 0.0° | 0.1° |
| C14 | C8 | C16 | H8 | 180.0° | 179.5° |
| C14 | C8 | C16 | N4 | 180.0° | 179.9° |
| C14 | C8 | C16 | N2 | 0.1° | 0.8° |
| C8 | C14 | C6 | C9 | 0.2° | 0.0° |
| C8 | C14 | C6 | H6 | 179.9° | 179.8° |
| C16 | C8 | C14 | C6 | 0.2° | 0.5° |
| C8 | C16 | N4 | N2 | 179.9° | 179.2° |
| C8 | C16 | N2 | C9 | 0.0° | 0.5° |
| C8 | C16 | N4 | H18 | 163.6° | 5.1° |
| C14 | C6 | C9 | H6 | 180.0° | 179.7° |
| C14 | C6 | C9 | N2 | 0.0° | 0.3° |
| C6 | C14 | C8 | H8 | 179.8° | 180.0° |
| C14 | C6 | C9 | H9 | 180.0° | 179.7° |
| N4 | C16 | N2 | C9 | 179.9° | 179.7° |
| N4 | C16 | C8 | H8 | 0.0° | 0.5° |
| C16 | N2 | C9 | C6 | 0.1° | 0.0° |
| N2 | C16 | C8 | H8 | 179.9° | 179.7° |
| C16 | N2 | C9 | H9 | 179.9° | 180.0° |
| N2 | C16 | N4 | H18 | 16.3° | 175.7° |
| C6 | C9 | N2 | H9 | 180.0° | 180.0° |
| N2 | C9 | C6 | H6 | 180.0° | 180.0° |
| H4 | C4 | C2 | H2 | 0.1° | 0.3° |
| H5 | C5 | C3 | H3 | 0.5° | 0.3° |
| H6 | C6 | C9 | H9 | 0.0° | 0.0° |
| H14 | C20 | C21 | H16 | 2.6° | 145.0° |
| H14 | C20 | C19 | H12 | 141.0° | 0.0° |
| H14 | C20 | C19 | H13 | 0.0° | 145.0° |
| H15 | C20 | C21 | H16 | 143.6° | 0.0° |
| H15 | C20 | C19 | H12 | 0.0° | 145.0° |
| H15 | C20 | C19 | H13 | 141.0° | 0.0° |
| H16 | C21 | C19 | H12 | 143.6° | 145.0° |
| H16 | C21 | C19 | H13 | 2.6° | 0.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H1 | C1 | C3 | H3 | 0.3° | 0.8° |
