4E4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C11 | sing | 1.53Å | 1.52Å | |
| O10 | C9 | doub | 1.21Å | 1.19Å | |
| O17 | C16 | sing | 1.43Å | 1.36Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C11 | sing | 1.51Å | 1.54Å | |
| C9 | N8 | sing | 1.35Å | 1.45Å | |
| C11 | C16 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C1 | N8 | sing | 1.40Å | 1.46Å | |
| C1 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.53Å | |
| C4 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C6 | N5 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| O17 | H19 | sing | 0.97Å | 0.95Å | |
| N8 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C11 | 113.8° | 109.5° |
| C14 | C15 | H8 | 109.5° | 109.5° |
| C14 | C15 | H9 | 109.5° | 109.5° |
| C14 | C15 | H10 | 109.5° | 109.5° |
| C15 | C14 | H17 | 108.4° | 109.4° |
| C15 | C14 | H18 | 108.4° | 109.4° |
| C14 | C11 | C9 | 107.7° | 109.4° |
| C14 | C11 | C16 | 115.5° | 109.5° |
| C14 | C11 | C12 | 110.6° | 109.5° |
| C11 | C14 | H17 | 108.4° | 109.5° |
| C11 | C14 | H18 | 108.4° | 109.5° |
| O10 | C9 | C11 | 118.7° | 120.0° |
| O10 | C9 | N8 | 119.7° | 120.0° |
| O17 | C16 | C11 | 115.7° | 109.5° |
| O17 | C16 | H6 | 107.9° | 109.4° |
| O17 | C16 | H7 | 107.9° | 109.4° |
| C16 | O17 | H19 | 109.5° | 114.0° |
| C3 | C2 | C1 | 119.6° | 118.4° |
| C2 | C3 | C4 | 119.2° | 119.3° |
| C3 | C2 | H11 | 120.2° | 120.8° |
| C2 | C3 | H16 | 120.4° | 120.4° |
| C2 | C1 | N8 | 124.4° | 120.5° |
| C2 | C1 | C6 | 117.6° | 119.0° |
| C1 | C2 | H11 | 120.2° | 120.8° |
| C3 | C4 | C7 | 119.7° | 119.6° |
| C3 | C4 | N5 | 119.8° | 120.9° |
| C4 | C3 | H16 | 120.4° | 120.4° |
| C11 | C9 | N8 | 121.5° | 120.0° |
| C9 | C11 | C16 | 103.1° | 109.5° |
| C9 | C11 | C12 | 114.6° | 109.5° |
| C9 | N8 | C1 | 123.2° | 120.0° |
| C9 | N8 | H20 | 118.4° | 120.0° |
| C16 | C11 | C12 | 105.4° | 109.5° |
| C11 | C16 | H6 | 107.9° | 109.5° |
| C11 | C16 | H7 | 107.9° | 109.5° |
| C11 | C12 | C13 | 115.1° | 109.4° |
| C11 | C12 | H1 | 108.1° | 109.5° |
| C11 | C12 | H2 | 108.0° | 109.4° |
| N8 | C1 | C6 | 118.0° | 120.5° |
| C1 | N8 | H20 | 118.4° | 120.1° |
| C1 | C6 | N5 | 121.1° | 120.6° |
| C1 | C6 | H15 | 119.5° | 119.7° |
| C7 | C4 | N5 | 120.5° | 119.5° |
| C4 | C7 | H12 | 109.5° | 109.5° |
| C4 | C7 | H13 | 109.5° | 109.4° |
| C4 | C7 | H14 | 109.5° | 109.5° |
| C4 | N5 | C6 | 122.8° | 121.8° |
| C13 | C12 | H1 | 108.1° | 109.5° |
| C13 | C12 | H2 | 108.1° | 109.5° |
| C12 | C13 | H3 | 109.5° | 109.5° |
| C12 | C13 | H4 | 109.5° | 109.5° |
| C12 | C13 | H5 | 109.5° | 109.5° |
| N5 | C6 | H15 | 119.4° | 119.7° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H3 | C13 | H5 | 109.5° | 109.4° |
| H4 | C13 | H5 | 109.4° | 109.5° |
| H6 | C16 | H7 | 109.5° | 109.4° |
| H8 | C15 | H9 | 109.4° | 109.5° |
| H8 | C15 | H10 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.4° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H12 | C7 | H14 | 109.4° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C11 | H17 | 120.6° | 120.0° |
| C15 | C14 | C11 | H18 | 120.7° | 120.0° |
| C15 | C14 | C11 | C9 | 57.1° | 180.0° |
| C15 | C14 | C11 | C16 | 171.7° | 60.0° |
| C15 | C14 | C11 | C12 | 68.7° | 60.0° |
| C14 | C15 | H8 | H9 | 120.0° | 120.0° |
| C14 | C15 | H8 | H10 | 120.0° | 120.0° |
| C14 | C15 | H9 | H10 | 120.0° | 120.0° |
| C15 | C14 | H17 | H18 | 118.0° | 119.9° |
| C14 | C11 | C9 | O10 | 56.4° | 0.1° |
| C14 | C11 | C16 | O17 | 6.3° | 60.0° |
| C14 | C11 | C9 | C16 | 122.6° | 120.0° |
| C14 | C11 | C9 | C12 | 123.4° | 120.0° |
| C14 | C11 | C9 | N8 | 125.8° | 180.0° |
| C14 | C11 | C16 | C12 | 122.3° | 120.0° |
| C14 | C11 | C12 | C13 | 62.4° | 60.0° |
| C14 | C11 | C12 | H1 | 58.4° | 60.0° |
| C14 | C11 | C12 | H2 | 176.8° | 180.0° |
| C14 | C11 | C16 | H6 | 127.2° | 60.0° |
| C14 | C11 | C16 | H7 | 114.6° | 180.0° |
| C11 | C14 | C15 | H8 | 180.0° | 60.0° |
| C11 | C14 | C15 | H9 | 60.0° | 180.0° |
| C11 | C14 | C15 | H10 | 60.0° | 60.0° |
| C11 | C14 | H17 | H18 | 118.0° | 120.1° |
| O10 | C9 | C11 | N8 | 177.8° | 179.9° |
| O10 | C9 | C11 | C16 | 66.2° | 120.0° |
| O10 | C9 | C11 | C12 | 179.8° | 119.9° |
| O10 | C9 | N8 | C1 | 0.8° | 5.3° |
| O10 | C9 | N8 | H20 | 179.2° | 174.6° |
| O17 | C16 | C11 | C9 | 110.9° | 60.0° |
| O17 | C16 | C11 | H6 | 120.9° | 120.0° |
| O17 | C16 | C11 | H7 | 120.9° | 120.0° |
| O17 | C16 | C11 | C12 | 128.6° | 180.0° |
| O17 | C16 | H6 | H7 | 117.2° | 119.9° |
| C3 | C2 | C1 | H11 | 180.0° | 180.0° |
| C2 | C3 | C4 | H16 | 180.0° | 179.9° |
| C3 | C2 | C1 | N8 | 179.8° | 179.9° |
| C3 | C2 | C1 | C6 | 0.8° | 0.2° |
| C2 | C3 | C4 | C7 | 179.6° | 180.0° |
| C2 | C3 | C4 | N5 | 0.5° | 0.3° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | N8 | C9 | 15.2° | 32.9° |
| C2 | C1 | N8 | C6 | 179.0° | 179.7° |
| C2 | C1 | C6 | N5 | 0.7° | 0.3° |
| C2 | C1 | C6 | H15 | 179.3° | 179.7° |
| C1 | C2 | C3 | H16 | 179.8° | 179.9° |
| C2 | C1 | N8 | H20 | 164.8° | 147.2° |
| C3 | C4 | C7 | N5 | 179.1° | 179.7° |
| C3 | C4 | N5 | C6 | 0.6° | 0.3° |
| C4 | C3 | C2 | H11 | 179.8° | 180.0° |
| C3 | C4 | C7 | H12 | 179.1° | 90.3° |
| C3 | C4 | C7 | H13 | 60.9° | 29.7° |
| C3 | C4 | C7 | H14 | 59.1° | 149.7° |
| C9 | C11 | C16 | C12 | 120.5° | 120.0° |
| C11 | C9 | N8 | C1 | 178.6° | 174.8° |
| C9 | C11 | C12 | C13 | 175.7° | 60.0° |
| C9 | C11 | C12 | H1 | 63.5° | 180.0° |
| C9 | C11 | C12 | H2 | 54.9° | 60.0° |
| C9 | C11 | C16 | H6 | 10.0° | 180.0° |
| C9 | C11 | C16 | H7 | 128.2° | 60.0° |
| C9 | C11 | C14 | H17 | 63.5° | 60.0° |
| C9 | C11 | C14 | H18 | 177.8° | 60.0° |
| C11 | C9 | N8 | H20 | 1.4° | 5.3° |
| N8 | C9 | C11 | C16 | 111.6° | 60.0° |
| N8 | C9 | C11 | C12 | 2.4° | 60.0° |
| C9 | N8 | C1 | H20 | 180.0° | 179.9° |
| C9 | N8 | C1 | C6 | 163.8° | 147.5° |
| C16 | C11 | C12 | C13 | 63.0° | 180.0° |
| C16 | C11 | C12 | H1 | 176.1° | 60.0° |
| C16 | C11 | C12 | H2 | 57.8° | 60.0° |
| C11 | C16 | H6 | H7 | 117.2° | 120.0° |
| C16 | C11 | C14 | H17 | 51.1° | 180.0° |
| C16 | C11 | C14 | H18 | 67.6° | 60.0° |
| C11 | C16 | O17 | H19 | 180.0° | 180.0° |
| C11 | C12 | C13 | H1 | 120.8° | 120.0° |
| C11 | C12 | C13 | H2 | 120.8° | 119.9° |
| C11 | C12 | H1 | H2 | 117.4° | 120.0° |
| C11 | C12 | C13 | H3 | 180.0° | 60.0° |
| C11 | C12 | C13 | H4 | 60.0° | 60.0° |
| C11 | C12 | C13 | H5 | 60.0° | 180.0° |
| C12 | C11 | C16 | H6 | 110.4° | 60.0° |
| C12 | C11 | C16 | H7 | 7.8° | 60.0° |
| C12 | C11 | C14 | H17 | 170.7° | 60.0° |
| C12 | C11 | C14 | H18 | 51.9° | 180.0° |
| N8 | C1 | C6 | N5 | 179.8° | 179.9° |
| N8 | C1 | C2 | H11 | 0.2° | 0.0° |
| N8 | C1 | C6 | H15 | 0.2° | 0.0° |
| C1 | C6 | N5 | C4 | 0.0° | 0.0° |
| C1 | C6 | N5 | H15 | 180.0° | 180.0° |
| C6 | C1 | C2 | H11 | 179.2° | 179.7° |
| C6 | C1 | N8 | H20 | 16.2° | 32.4° |
| C7 | C4 | N5 | C6 | 179.8° | 179.9° |
| C4 | C7 | H12 | H13 | 120.0° | 120.0° |
| C4 | C7 | H12 | H14 | 120.0° | 120.0° |
| C4 | C7 | H13 | H14 | 120.0° | 120.0° |
| C7 | C4 | C3 | H16 | 0.4° | 0.1° |
| N5 | C4 | C7 | H12 | 0.0° | 90.0° |
| N5 | C4 | C7 | H13 | 120.0° | 150.0° |
| N5 | C4 | C7 | H14 | 120.0° | 30.0° |
| C4 | N5 | C6 | H15 | 180.0° | 180.0° |
| N5 | C4 | C3 | H16 | 179.5° | 179.8° |
| C13 | C12 | H1 | H2 | 117.5° | 120.0° |
| C12 | C13 | H3 | H4 | 120.0° | 120.1° |
| C12 | C13 | H3 | H5 | 120.0° | 120.0° |
| C12 | C13 | H4 | H5 | 120.0° | 120.0° |
| H1 | C12 | C13 | H3 | 59.2° | 60.0° |
| H1 | C12 | C13 | H4 | 179.2° | 180.0° |
| H1 | C12 | C13 | H5 | 60.9° | 59.9° |
| H2 | C12 | C13 | H3 | 59.2° | 180.0° |
| H2 | C12 | C13 | H4 | 60.8° | 59.9° |
| H2 | C12 | C13 | H5 | 179.2° | 60.1° |
| H3 | C13 | H4 | H5 | 120.0° | 119.9° |
| H6 | C16 | O17 | H19 | 59.1° | 60.0° |
| H7 | C16 | O17 | H19 | 59.1° | 60.0° |
| H8 | C15 | H9 | H10 | 120.0° | 120.0° |
| H8 | C15 | C14 | H17 | 59.4° | 180.0° |
| H8 | C15 | C14 | H18 | 59.4° | 60.0° |
| H9 | C15 | C14 | H17 | 60.6° | 59.9° |
| H9 | C15 | C14 | H18 | 179.3° | 60.0° |
| H10 | C15 | C14 | H17 | 179.4° | 60.0° |
| H10 | C15 | C14 | H18 | 60.7° | 179.9° |
| H11 | C2 | C3 | H16 | 0.2° | 0.1° |
| H12 | C7 | H13 | H14 | 120.0° | 120.0° |
