EGX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | N3 | sing | 1.47Å | 1.47Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| N3 | C21 | sing | 1.47Å | 1.47Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C22 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | N1 | sing | 1.47Å | 1.49Å | |
| N2 | N1 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C17 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | C16 | sing | 1.35Å | 1.38Å | Aromatic |
| C17 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.37Å | 1.41Å | Aromatic |
| O1 | C10 | doub | 1.22Å | 1.23Å | |
| C15 | C14 | sing | 1.48Å | 1.47Å | |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C6 | sing | 1.48Å | 1.48Å | |
| C10 | C9 | sing | 1.48Å | 1.49Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.44Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.48Å | |
| C8 | C7 | sing | 1.48Å | 1.49Å | |
| C8 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | O2 | doub | 1.21Å | 1.23Å | |
| N3 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C20 | C19 | 112.4° | 109.5° |
| C20 | N3 | C21 | 113.4° | 111.2° |
| C20 | N3 | H1 | 108.5° | 111.0° |
| N3 | C20 | H6 | 108.7° | 109.4° |
| N3 | C20 | H7 | 108.7° | 109.5° |
| C20 | C19 | C18 | 111.7° | 109.3° |
| C19 | C20 | H6 | 108.7° | 109.5° |
| C19 | C20 | H7 | 108.7° | 109.5° |
| C20 | C19 | H19 | 108.9° | 109.5° |
| C20 | C19 | H20 | 108.9° | 109.5° |
| N3 | C21 | C22 | 112.8° | 109.5° |
| C21 | N3 | H1 | 108.5° | 111.0° |
| N3 | C21 | H8 | 108.6° | 109.5° |
| N3 | C21 | H9 | 108.6° | 109.4° |
| C21 | C22 | C18 | 111.4° | 109.3° |
| C22 | C21 | H8 | 108.6° | 109.4° |
| C22 | C21 | H9 | 108.6° | 109.4° |
| C21 | C22 | H10 | 109.0° | 109.4° |
| C21 | C22 | H11 | 109.0° | 109.5° |
| C22 | C18 | C19 | 110.3° | 109.2° |
| C22 | C18 | N1 | 111.5° | 109.5° |
| C18 | C22 | H10 | 109.0° | 109.5° |
| C18 | C22 | H11 | 109.0° | 109.5° |
| C22 | C18 | H18 | 107.7° | 109.5° |
| C19 | C18 | N1 | 111.5° | 109.5° |
| C19 | C18 | H18 | 107.6° | 109.5° |
| C18 | C19 | H19 | 108.9° | 109.5° |
| C18 | C19 | H20 | 108.9° | 109.4° |
| C18 | N1 | N2 | 120.1° | 125.8° |
| C18 | N1 | C16 | 129.2° | 125.9° |
| N1 | C18 | H18 | 108.1° | 109.6° |
| N1 | N2 | C17 | 105.7° | 108.6° |
| N2 | N1 | C16 | 110.6° | 108.3° |
| N2 | C17 | C15 | 111.7° | 108.1° |
| N2 | C17 | H5 | 124.1° | 125.9° |
| N1 | C16 | C15 | 106.4° | 107.6° |
| N1 | C16 | H17 | 126.8° | 126.2° |
| C17 | C15 | C16 | 105.3° | 107.4° |
| C17 | C15 | C14 | 132.8° | 126.3° |
| C15 | C17 | H5 | 124.2° | 126.0° |
| C16 | C15 | C14 | 121.3° | 126.3° |
| C15 | C16 | H17 | 126.8° | 126.1° |
| O1 | C10 | C6 | 118.9° | 120.4° |
| O1 | C10 | C9 | 122.5° | 120.4° |
| C15 | C14 | C9 | 123.8° | 120.3° |
| C15 | C14 | C13 | 116.6° | 120.2° |
| C2 | C1 | C6 | 119.9° | 119.8° |
| C1 | C2 | C3 | 119.8° | 120.5° |
| C2 | C1 | H12 | 120.0° | 120.1° |
| C1 | C2 | H13 | 120.1° | 119.8° |
| C1 | C6 | C10 | 118.2° | 120.6° |
| C1 | C6 | C5 | 120.1° | 119.7° |
| C6 | C1 | H12 | 120.0° | 120.1° |
| C6 | C10 | C9 | 118.1° | 119.2° |
| C10 | C6 | C5 | 121.7° | 119.7° |
| C10 | C9 | C14 | 121.8° | 120.6° |
| C10 | C9 | C8 | 119.5° | 119.7° |
| C2 | C3 | C4 | 120.9° | 120.4° |
| C3 | C2 | H13 | 120.1° | 119.7° |
| C2 | C3 | H14 | 119.6° | 119.8° |
| C9 | C14 | C13 | 119.3° | 119.5° |
| C14 | C9 | C8 | 118.5° | 119.7° |
| C14 | C13 | C12 | 121.2° | 120.3° |
| C14 | C13 | H4 | 119.4° | 119.8° |
| C6 | C5 | C4 | 119.6° | 119.7° |
| C6 | C5 | C7 | 121.6° | 119.6° |
| C9 | C8 | C7 | 121.3° | 119.7° |
| C9 | C8 | C11 | 119.8° | 119.8° |
| C13 | C12 | C11 | 120.1° | 120.7° |
| C12 | C13 | H4 | 119.4° | 119.8° |
| C13 | C12 | H16 | 120.0° | 119.7° |
| C3 | C4 | C5 | 119.7° | 119.8° |
| C3 | C4 | H3 | 120.1° | 120.1° |
| C4 | C3 | H14 | 119.6° | 119.7° |
| C4 | C5 | C7 | 118.8° | 120.6° |
| C5 | C4 | H3 | 120.2° | 120.1° |
| C5 | C7 | C8 | 117.6° | 119.2° |
| C5 | C7 | O2 | 121.7° | 120.4° |
| C7 | C8 | C11 | 118.9° | 120.5° |
| C8 | C7 | O2 | 120.6° | 120.4° |
| C8 | C11 | C12 | 121.0° | 120.0° |
| C8 | C11 | H15 | 119.5° | 120.0° |
| C12 | C11 | H15 | 119.5° | 120.0° |
| C11 | C12 | H16 | 119.9° | 119.7° |
| H6 | C20 | H7 | 109.4° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.6° |
| H19 | C19 | H20 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C20 | C19 | H6 | 120.5° | 120.0° |
| N3 | C20 | C19 | H7 | 120.5° | 120.0° |
| C20 | N3 | C21 | H1 | 120.6° | 124.1° |
| C20 | N3 | C21 | C22 | 34.0° | 61.7° |
| N3 | C20 | C19 | C18 | 23.5° | 59.2° |
| N3 | C20 | H6 | H7 | 118.6° | 120.0° |
| C20 | N3 | C21 | H8 | 86.4° | 178.2° |
| C20 | N3 | C21 | H9 | 154.5° | 58.2° |
| N3 | C20 | C19 | H19 | 96.9° | 179.1° |
| N3 | C20 | C19 | H20 | 143.8° | 60.7° |
| C19 | C20 | N3 | C21 | 61.5° | 61.7° |
| C20 | C19 | C18 | C22 | 35.1° | 57.7° |
| C20 | C19 | C18 | H19 | 120.3° | 119.9° |
| C20 | C19 | C18 | H20 | 120.3° | 120.0° |
| C20 | C19 | C18 | N1 | 159.6° | 177.6° |
| C19 | C20 | N3 | H1 | 177.9° | 62.4° |
| C19 | C20 | H6 | H7 | 118.6° | 120.0° |
| C20 | C19 | C18 | H18 | 82.0° | 62.3° |
| C20 | C19 | H19 | H20 | 119.0° | 120.2° |
| N3 | C21 | C22 | H8 | 120.5° | 120.1° |
| N3 | C21 | C22 | H9 | 120.5° | 120.0° |
| N3 | C21 | C22 | C18 | 26.4° | 59.1° |
| C21 | N3 | C20 | H6 | 178.1° | 58.3° |
| C21 | N3 | C20 | H7 | 59.0° | 178.2° |
| N3 | C21 | H8 | H9 | 118.5° | 120.0° |
| N3 | C21 | C22 | H10 | 93.9° | 60.8° |
| N3 | C21 | C22 | H11 | 146.7° | 179.1° |
| C21 | C22 | C18 | H10 | 120.3° | 119.9° |
| C21 | C22 | C18 | H11 | 120.3° | 119.9° |
| C21 | C22 | C18 | C19 | 62.2° | 57.6° |
| C21 | C22 | C18 | N1 | 173.4° | 177.5° |
| C22 | C21 | N3 | H1 | 154.6° | 62.4° |
| C22 | C21 | H8 | H9 | 118.5° | 119.9° |
| C21 | C22 | H10 | H11 | 119.1° | 120.1° |
| C21 | C22 | C18 | H18 | 55.0° | 62.3° |
| C22 | C18 | C19 | N1 | 124.4° | 119.9° |
| C22 | C18 | C19 | H18 | 117.2° | 119.9° |
| C22 | C18 | N1 | H18 | 118.2° | 120.2° |
| C22 | C18 | N1 | N2 | 37.4° | 94.7° |
| C22 | C18 | N1 | C16 | 141.8° | 85.0° |
| C18 | C22 | C21 | H8 | 146.9° | 179.2° |
| C18 | C22 | C21 | H9 | 94.1° | 60.8° |
| C18 | C22 | H10 | H11 | 119.1° | 120.1° |
| C22 | C18 | C19 | H19 | 155.5° | 177.6° |
| C22 | C18 | C19 | H20 | 85.2° | 62.3° |
| C19 | C18 | N1 | H18 | 118.1° | 120.1° |
| C19 | C18 | N1 | N2 | 86.3° | 145.6° |
| C19 | C18 | N1 | C16 | 94.4° | 34.7° |
| C18 | C19 | C20 | H6 | 143.9° | 60.8° |
| C18 | C19 | C20 | H7 | 97.0° | 179.2° |
| C19 | C18 | C22 | H10 | 58.1° | 62.3° |
| C19 | C18 | C22 | H11 | 177.6° | 177.6° |
| C18 | C19 | H19 | H20 | 119.0° | 120.0° |
| C18 | N1 | N2 | C16 | 179.4° | 179.7° |
| C18 | N1 | N2 | C17 | 179.8° | 179.7° |
| C18 | N1 | C16 | C15 | 177.7° | 179.7° |
| N1 | C18 | C22 | H10 | 66.3° | 57.6° |
| N1 | C18 | C22 | H11 | 53.1° | 62.5° |
| C18 | N1 | C16 | H17 | 2.3° | 0.3° |
| N1 | C18 | C19 | H19 | 80.1° | 62.5° |
| N1 | C18 | C19 | H20 | 39.2° | 57.6° |
| N1 | N2 | C17 | C15 | 2.5° | 0.0° |
| N2 | N1 | C16 | C15 | 3.0° | 0.0° |
| N1 | N2 | C17 | H5 | 177.5° | 180.0° |
| N2 | N1 | C16 | H17 | 177.0° | 180.0° |
| N2 | N1 | C18 | H18 | 155.5° | 25.5° |
| C17 | N2 | N1 | C16 | 0.4° | 0.0° |
| N2 | C17 | C15 | H5 | 180.0° | 180.0° |
| N2 | C17 | C15 | C16 | 4.3° | 0.0° |
| N2 | C17 | C15 | C14 | 175.6° | 180.0° |
| N1 | C16 | C15 | C17 | 4.3° | 0.0° |
| N1 | C16 | C15 | H17 | 180.0° | 180.0° |
| N1 | C16 | C15 | C14 | 176.8° | 180.0° |
| C16 | N1 | C18 | H18 | 23.7° | 154.8° |
| C17 | C15 | C16 | C14 | 172.6° | 180.0° |
| C17 | C15 | C14 | C9 | 90.6° | 50.0° |
| C17 | C15 | C14 | C13 | 95.5° | 130.0° |
| C17 | C15 | C16 | H17 | 175.7° | 180.0° |
| C16 | C15 | C14 | C9 | 99.2° | 129.9° |
| C16 | C15 | C14 | C13 | 74.7° | 50.1° |
| C16 | C15 | C17 | H5 | 175.7° | 180.0° |
| O1 | C10 | C6 | C1 | 8.7° | 13.8° |
| O1 | C10 | C6 | C9 | 172.4° | 180.0° |
| O1 | C10 | C9 | C14 | 5.8° | 13.8° |
| O1 | C10 | C6 | C5 | 169.7° | 166.3° |
| O1 | C10 | C9 | C8 | 167.5° | 166.3° |
| C15 | C14 | C9 | C10 | 8.5° | 0.1° |
| C15 | C14 | C9 | C13 | 173.7° | 180.0° |
| C15 | C14 | C9 | C8 | 178.1° | 180.0° |
| C15 | C14 | C13 | C12 | 178.4° | 180.0° |
| C15 | C14 | C13 | H4 | 1.6° | 0.1° |
| C14 | C15 | C17 | H5 | 4.4° | 0.0° |
| C14 | C15 | C16 | H17 | 3.1° | 0.1° |
| C2 | C1 | C6 | H12 | 180.0° | 179.6° |
| C2 | C1 | C6 | C10 | 179.7° | 180.0° |
| C1 | C2 | C3 | H13 | 180.0° | 179.6° |
| C2 | C1 | C6 | C5 | 1.9° | 0.1° |
| C1 | C2 | C3 | C4 | 0.7° | 0.6° |
| C1 | C2 | C3 | H14 | 179.3° | 180.0° |
| C1 | C6 | C10 | C5 | 178.4° | 179.9° |
| C1 | C6 | C10 | C9 | 178.9° | 166.2° |
| C6 | C1 | C2 | C3 | 0.6° | 0.3° |
| C1 | C6 | C5 | C4 | 1.8° | 0.1° |
| C1 | C6 | C5 | C7 | 179.7° | 179.9° |
| C6 | C1 | C2 | H13 | 179.4° | 180.0° |
| C6 | C10 | C9 | C14 | 177.9° | 166.2° |
| C6 | C10 | C9 | C8 | 4.6° | 13.7° |
| C10 | C6 | C5 | C4 | 179.9° | 180.0° |
| C10 | C6 | C5 | C7 | 1.3° | 0.0° |
| C10 | C6 | C1 | H12 | 0.3° | 0.4° |
| C10 | C9 | C14 | C8 | 173.3° | 179.9° |
| C10 | C9 | C14 | C13 | 177.8° | 179.9° |
| C9 | C10 | C6 | C5 | 2.7° | 13.7° |
| C10 | C9 | C8 | C7 | 5.3° | 0.1° |
| C10 | C9 | C8 | C11 | 177.0° | 179.9° |
| C2 | C3 | C4 | H14 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.8° | 0.6° |
| C2 | C3 | C4 | H3 | 179.2° | 179.8° |
| C3 | C2 | C1 | H12 | 179.4° | 180.0° |
| C9 | C14 | C13 | C12 | 4.3° | 0.0° |
| C14 | C9 | C8 | C7 | 178.8° | 180.0° |
| C14 | C9 | C8 | C11 | 3.5° | 0.0° |
| C9 | C14 | C13 | H4 | 175.7° | 180.0° |
| C13 | C14 | C9 | C8 | 4.4° | 0.0° |
| C14 | C13 | C12 | H4 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 3.0° | 0.0° |
| C14 | C13 | C12 | H16 | 177.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.4° | 0.4° |
| C6 | C5 | C4 | C7 | 178.6° | 180.0° |
| C6 | C5 | C7 | C8 | 1.8° | 13.8° |
| C6 | C5 | C7 | O2 | 173.7° | 166.3° |
| C6 | C5 | C4 | H3 | 179.5° | 180.0° |
| C5 | C6 | C1 | H12 | 178.1° | 179.7° |
| C9 | C8 | C7 | C5 | 3.8° | 13.8° |
| C9 | C8 | C7 | C11 | 177.7° | 180.0° |
| C9 | C8 | C11 | C12 | 2.3° | 0.0° |
| C9 | C8 | C7 | O2 | 171.7° | 166.2° |
| C9 | C8 | C11 | H15 | 177.7° | 180.0° |
| C13 | C12 | C11 | C8 | 2.0° | 0.0° |
| C13 | C12 | C11 | H16 | 180.0° | 179.9° |
| C13 | C12 | C11 | H15 | 178.0° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.6° |
| C3 | C4 | C5 | C7 | 179.0° | 179.7° |
| C4 | C3 | C2 | H13 | 179.3° | 179.8° |
| C4 | C5 | C7 | C8 | 179.7° | 166.3° |
| C4 | C5 | C7 | O2 | 4.8° | 13.7° |
| C5 | C4 | C3 | H14 | 179.2° | 180.0° |
| C5 | C7 | C8 | O2 | 175.5° | 179.9° |
| C5 | C7 | C8 | C11 | 178.4° | 166.2° |
| C7 | C5 | C4 | H3 | 0.9° | 0.1° |
| C7 | C8 | C11 | C12 | 179.9° | 180.0° |
| C7 | C8 | C11 | H15 | 0.1° | 0.1° |
| C8 | C11 | C12 | H15 | 180.0° | 180.0° |
| C11 | C8 | C7 | O2 | 6.0° | 13.8° |
| C8 | C11 | C12 | H16 | 178.0° | 180.0° |
| C11 | C12 | C13 | H4 | 177.0° | 179.9° |
| H1 | N3 | C20 | H6 | 57.5° | 177.6° |
| H1 | N3 | C20 | H7 | 61.6° | 57.6° |
| H1 | N3 | C21 | H8 | 34.2° | 57.6° |
| H1 | N3 | C21 | H9 | 84.9° | 177.6° |
| H3 | C4 | C3 | H14 | 0.8° | 0.4° |
| H4 | C13 | C12 | H16 | 3.1° | 0.0° |
| H6 | C20 | C19 | H19 | 23.6° | 59.1° |
| H6 | C20 | C19 | H20 | 95.7° | 179.3° |
| H7 | C20 | C19 | H19 | 142.6° | 60.9° |
| H7 | C20 | C19 | H20 | 23.3° | 59.3° |
| H8 | C21 | C22 | H10 | 26.6° | 59.3° |
| H8 | C21 | C22 | H11 | 92.8° | 60.8° |
| H9 | C21 | C22 | H10 | 145.6° | 179.3° |
| H9 | C21 | C22 | H11 | 26.2° | 59.1° |
| H10 | C22 | C18 | H18 | 175.3° | 177.8° |
| H11 | C22 | C18 | H18 | 65.3° | 57.7° |
| H12 | C1 | C2 | H13 | 0.6° | 0.4° |
| H13 | C2 | C3 | H14 | 0.7° | 0.3° |
| H15 | C11 | C12 | H16 | 2.0° | 0.0° |
| H18 | C18 | C19 | H19 | 38.3° | 57.7° |
| H18 | C18 | C19 | H20 | 157.6° | 177.8° |
