E57
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C21 | sing | 1.43Å | 1.42Å | |
| O3 | C22 | sing | 1.43Å | 1.41Å | |
| C21 | C18 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.49Å | |
| C22 | C7 | sing | 1.53Å | 1.52Å | |
| C18 | N5 | sing | 1.46Å | 1.46Å | |
| N2 | C10 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| C7 | C3 | sing | 1.51Å | 1.52Å | |
| N1 | C8 | sing | 1.35Å | 1.34Å | |
| N5 | C14 | sing | 1.38Å | 1.34Å | |
| N3 | C14 | doub | 1.32Å | 1.35Å | Aromatic |
| N3 | C13 | sing | 1.33Å | 1.35Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.50Å | |
| C9 | C12 | doub | 1.37Å | 1.38Å | Aromatic |
| C14 | N4 | sing | 1.33Å | 1.33Å | Aromatic |
| C11 | C13 | sing | 1.48Å | 1.46Å | |
| C11 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| C8 | O1 | doub | 1.22Å | 1.22Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| N4 | C15 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | CL | sing | 1.74Å | 1.74Å | |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| O3 | H26 | sing | 0.97Å | 0.95Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| O2 | H23 | sing | 0.97Å | 0.95Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C21 | C18 | 112.4° | 109.5° |
| O2 | C21 | H21 | 108.7° | 109.5° |
| O2 | C21 | H22 | 108.7° | 109.5° |
| C21 | O2 | H23 | 109.5° | 114.0° |
| O3 | C22 | C7 | 111.0° | 109.5° |
| O3 | C22 | H25 | 109.1° | 109.5° |
| O3 | C22 | H24 | 109.1° | 109.5° |
| C22 | O3 | H26 | 109.5° | 114.0° |
| C21 | C18 | C19 | 112.0° | 109.5° |
| C21 | C18 | N5 | 109.2° | 109.5° |
| C21 | C18 | H3 | 109.1° | 109.5° |
| C18 | C21 | H21 | 108.8° | 109.5° |
| C18 | C21 | H22 | 108.7° | 109.5° |
| C18 | C19 | C20 | 113.1° | 109.5° |
| C19 | C18 | N5 | 107.9° | 109.5° |
| C19 | C18 | H3 | 108.9° | 109.5° |
| C18 | C19 | H16 | 108.6° | 109.4° |
| C18 | C19 | H17 | 108.5° | 109.5° |
| C20 | C19 | H16 | 108.5° | 109.5° |
| C20 | C19 | H17 | 108.6° | 109.5° |
| C19 | C20 | H19 | 109.5° | 109.5° |
| C19 | C20 | H20 | 109.5° | 109.4° |
| C19 | C20 | H18 | 109.5° | 109.4° |
| C22 | C7 | N1 | 109.0° | 109.5° |
| C22 | C7 | C3 | 108.6° | 109.4° |
| C22 | C7 | H1 | 108.1° | 109.5° |
| C7 | C22 | H25 | 109.1° | 109.4° |
| C7 | C22 | H24 | 109.1° | 109.5° |
| C18 | N5 | C14 | 130.2° | 120.0° |
| C18 | N5 | H15 | 104.1° | 120.0° |
| N5 | C18 | H3 | 109.8° | 109.5° |
| C10 | N2 | C9 | 109.9° | 109.1° |
| N2 | C10 | C11 | 108.7° | 108.4° |
| N2 | C10 | H9 | 125.6° | 125.7° |
| C10 | N2 | H2 | 125.0° | 125.4° |
| N2 | C9 | C8 | 120.0° | 125.9° |
| N2 | C9 | C12 | 106.4° | 108.2° |
| C9 | N2 | H2 | 125.0° | 125.5° |
| C10 | C11 | C13 | 122.8° | 126.4° |
| C10 | C11 | C12 | 106.1° | 107.2° |
| C11 | C10 | H9 | 125.6° | 125.8° |
| N1 | C7 | C3 | 113.9° | 109.5° |
| C7 | N1 | C8 | 125.3° | 120.0° |
| C7 | N1 | H8 | 117.4° | 120.0° |
| N1 | C7 | H1 | 108.9° | 109.5° |
| C7 | C3 | C2 | 119.9° | 120.0° |
| C7 | C3 | C4 | 121.0° | 120.0° |
| C3 | C7 | H1 | 108.2° | 109.5° |
| N1 | C8 | C9 | 117.2° | 120.0° |
| N1 | C8 | O1 | 121.8° | 120.0° |
| C8 | N1 | H8 | 117.4° | 120.0° |
| N5 | C14 | N3 | 118.8° | 119.1° |
| N5 | C14 | N4 | 115.0° | 119.2° |
| C14 | N5 | H15 | 104.1° | 120.0° |
| C14 | N3 | C13 | 117.4° | 120.6° |
| N3 | C14 | N4 | 126.2° | 121.7° |
| N3 | C13 | C11 | 113.9° | 120.5° |
| N3 | C13 | C16 | 120.9° | 119.0° |
| C8 | C9 | C12 | 133.1° | 125.9° |
| C9 | C8 | O1 | 120.9° | 120.0° |
| C9 | C12 | C11 | 108.8° | 107.1° |
| C9 | C12 | H10 | 125.6° | 126.5° |
| C14 | N4 | C15 | 115.6° | 121.0° |
| C13 | C11 | C12 | 131.0° | 126.4° |
| C11 | C13 | C16 | 125.0° | 120.5° |
| C11 | C12 | H10 | 125.6° | 126.4° |
| C2 | C3 | C4 | 119.1° | 120.0° |
| C3 | C2 | C1 | 119.4° | 120.0° |
| C3 | C2 | H4 | 120.3° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | H5 | 119.7° | 119.9° |
| C2 | C1 | CL | 118.9° | 120.0° |
| C2 | C1 | C6 | 121.6° | 120.0° |
| C1 | C2 | H4 | 120.3° | 120.0° |
| C13 | C16 | C15 | 115.3° | 118.4° |
| C13 | C16 | C17 | 124.8° | 120.8° |
| C4 | C5 | C6 | 120.2° | 120.1° |
| C5 | C4 | H5 | 119.7° | 120.0° |
| C4 | C5 | H6 | 119.9° | 120.0° |
| N4 | C15 | C16 | 124.6° | 119.3° |
| N4 | C15 | H11 | 117.7° | 120.3° |
| CL | C1 | C6 | 119.3° | 120.0° |
| C1 | C6 | C5 | 118.9° | 120.0° |
| C1 | C6 | H7 | 120.6° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.8° |
| C16 | C15 | H11 | 117.7° | 120.4° |
| C16 | C17 | H12 | 109.5° | 109.5° |
| C16 | C17 | H14 | 109.5° | 109.5° |
| C16 | C17 | H13 | 109.5° | 109.5° |
| C6 | C5 | H6 | 119.9° | 120.0° |
| C5 | C6 | H7 | 120.6° | 120.0° |
| H25 | C22 | H24 | 109.5° | 109.5° |
| H12 | C17 | H14 | 109.5° | 109.4° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H14 | C17 | H13 | 109.5° | 109.5° |
| H21 | C21 | H22 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.5° | 109.5° |
| H19 | C20 | H18 | 109.5° | 109.5° |
| H20 | C20 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C21 | C18 | H21 | 120.5° | 120.0° |
| O2 | C21 | C18 | H22 | 120.5° | 120.0° |
| O2 | C21 | C18 | C19 | 40.0° | 55.0° |
| O2 | C21 | C18 | N5 | 159.3° | 65.0° |
| O2 | C21 | C18 | H3 | 80.6° | 175.0° |
| O2 | C21 | H21 | H22 | 118.6° | 120.0° |
| O3 | C22 | C7 | H25 | 120.3° | 120.0° |
| O3 | C22 | C7 | H24 | 120.2° | 120.0° |
| O3 | C22 | C7 | N1 | 54.2° | 65.0° |
| O3 | C22 | C7 | C3 | 178.8° | 55.0° |
| O3 | C22 | C7 | H1 | 64.0° | 175.0° |
| O3 | C22 | H25 | H24 | 119.3° | 120.0° |
| C21 | C18 | C19 | N5 | 120.2° | 120.0° |
| C21 | C18 | C19 | H3 | 120.7° | 120.0° |
| C21 | C18 | C19 | C20 | 166.8° | 175.0° |
| C21 | C18 | N5 | H3 | 119.6° | 120.0° |
| C21 | C18 | N5 | C14 | 64.7° | 85.0° |
| C21 | C18 | N5 | H15 | 58.0° | 95.0° |
| C18 | C21 | H21 | H22 | 118.6° | 120.0° |
| C18 | C21 | O2 | H23 | 180.0° | 180.0° |
| C21 | C18 | C19 | H16 | 72.7° | 65.0° |
| C21 | C18 | C19 | H17 | 46.2° | 55.0° |
| C18 | C19 | C20 | H16 | 120.5° | 120.0° |
| C18 | C19 | C20 | H17 | 120.5° | 120.0° |
| C19 | C18 | N5 | H3 | 118.5° | 120.0° |
| C19 | C18 | N5 | C14 | 173.4° | 155.0° |
| C19 | C18 | N5 | H15 | 63.9° | 25.0° |
| C19 | C18 | C21 | H21 | 160.4° | 175.0° |
| C19 | C18 | C21 | H22 | 80.5° | 65.0° |
| C18 | C19 | H16 | H17 | 118.3° | 120.0° |
| C18 | C19 | C20 | H19 | 180.0° | 60.0° |
| C18 | C19 | C20 | H20 | 60.0° | 60.0° |
| C18 | C19 | C20 | H18 | 60.0° | 180.0° |
| C20 | C19 | C18 | N5 | 73.1° | 65.0° |
| C20 | C19 | C18 | H3 | 46.0° | 55.0° |
| C20 | C19 | H16 | H17 | 118.3° | 120.0° |
| C19 | C20 | H19 | H20 | 120.0° | 119.9° |
| C19 | C20 | H19 | H18 | 120.0° | 120.0° |
| C19 | C20 | H20 | H18 | 120.0° | 119.9° |
| C22 | C7 | N1 | C3 | 121.5° | 120.0° |
| C22 | C7 | N1 | H1 | 117.7° | 120.0° |
| C22 | C7 | C3 | H1 | 117.1° | 120.0° |
| C22 | C7 | N1 | C8 | 168.1° | 85.0° |
| C22 | C7 | C3 | C2 | 77.0° | 100.0° |
| C22 | C7 | C3 | C4 | 103.3° | 80.3° |
| C22 | C7 | N1 | H8 | 11.9° | 95.0° |
| C7 | C22 | H25 | H24 | 119.3° | 120.0° |
| C7 | C22 | O3 | H26 | 180.0° | 179.9° |
| C18 | N5 | C14 | H15 | 122.7° | 179.9° |
| C18 | N5 | C14 | N3 | 1.4° | 179.7° |
| C18 | N5 | C14 | N4 | 179.9° | 0.1° |
| N5 | C18 | C21 | H21 | 80.2° | 55.0° |
| N5 | C18 | C21 | H22 | 38.9° | 175.0° |
| N5 | C18 | C19 | H16 | 47.5° | 55.0° |
| N5 | C18 | C19 | H17 | 166.4° | 175.0° |
| C10 | N2 | C9 | H2 | 180.0° | 179.6° |
| N2 | C10 | C11 | H9 | 180.0° | 179.8° |
| C10 | N2 | C9 | C8 | 173.2° | 179.9° |
| C10 | N2 | C9 | C12 | 1.1° | 0.4° |
| N2 | C10 | C11 | C13 | 174.8° | 179.8° |
| N2 | C10 | C11 | C12 | 1.4° | 0.3° |
| C9 | N2 | C10 | C11 | 0.2° | 0.4° |
| N2 | C9 | C8 | N1 | 20.2° | 0.6° |
| N2 | C9 | C8 | C12 | 169.6° | 179.6° |
| N2 | C9 | C12 | C11 | 2.0° | 0.2° |
| N2 | C9 | C8 | O1 | 156.4° | 179.7° |
| N2 | C9 | C12 | H10 | 178.0° | 179.8° |
| C9 | N2 | C10 | H9 | 179.8° | 179.8° |
| C10 | C11 | C13 | N3 | 25.0° | 144.7° |
| C10 | C11 | C12 | C9 | 2.1° | 0.0° |
| C10 | C11 | C13 | C12 | 175.2° | 179.9° |
| C10 | C11 | C13 | C16 | 150.5° | 35.1° |
| C10 | C11 | C12 | H10 | 177.8° | 180.0° |
| C11 | C10 | N2 | H2 | 179.8° | 180.0° |
| N1 | C7 | C3 | H1 | 121.2° | 120.0° |
| C7 | N1 | C8 | H8 | 180.0° | 180.0° |
| C7 | N1 | C8 | C9 | 179.1° | 179.7° |
| C7 | N1 | C8 | O1 | 4.3° | 0.1° |
| N1 | C7 | C3 | C2 | 161.4° | 140.0° |
| N1 | C7 | C3 | C4 | 18.4° | 39.7° |
| N1 | C7 | C22 | H25 | 66.1° | 55.0° |
| N1 | C7 | C22 | H24 | 174.4° | 175.0° |
| C3 | C7 | N1 | C8 | 70.4° | 155.0° |
| C7 | C3 | C2 | C4 | 179.7° | 179.7° |
| C7 | C3 | C2 | C1 | 179.6° | 179.9° |
| C7 | C3 | C4 | C5 | 176.8° | 179.9° |
| C3 | C7 | N1 | H8 | 109.6° | 25.0° |
| C3 | C7 | C22 | H25 | 58.6° | 175.0° |
| C3 | C7 | C22 | H24 | 60.9° | 65.0° |
| C7 | C3 | C2 | H4 | 0.4° | 0.0° |
| C7 | C3 | C4 | H5 | 3.2° | 0.0° |
| N1 | C8 | C9 | O1 | 176.6° | 179.7° |
| N1 | C8 | C9 | C12 | 170.2° | 179.8° |
| C8 | N1 | C7 | H1 | 50.5° | 35.0° |
| N5 | C14 | N3 | N4 | 178.3° | 179.8° |
| N5 | C14 | N3 | C13 | 177.0° | 179.7° |
| N5 | C14 | N4 | C15 | 178.5° | 180.0° |
| C14 | N5 | C18 | H3 | 54.9° | 34.9° |
| C14 | N3 | C13 | C11 | 173.2° | 179.7° |
| C14 | N3 | C13 | C16 | 2.5° | 0.5° |
| N3 | C14 | N4 | C15 | 0.1° | 0.3° |
| N3 | C14 | N5 | H15 | 121.3° | 0.2° |
| C13 | N3 | C14 | N4 | 1.3° | 0.5° |
| N3 | C13 | C11 | C16 | 175.5° | 179.8° |
| N3 | C13 | C11 | C12 | 150.2° | 35.2° |
| N3 | C13 | C16 | C15 | 2.4° | 0.2° |
| N3 | C13 | C16 | C17 | 176.8° | 179.7° |
| C8 | C9 | C12 | C11 | 172.6° | 179.9° |
| C9 | C8 | N1 | H8 | 0.9° | 0.3° |
| C8 | C9 | C12 | H10 | 7.4° | 0.1° |
| C8 | C9 | N2 | H2 | 6.8° | 0.3° |
| C9 | C12 | C11 | C13 | 173.7° | 179.9° |
| C9 | C12 | C11 | H10 | 180.0° | 180.0° |
| C12 | C9 | C8 | O1 | 13.2° | 0.0° |
| C12 | C9 | N2 | H2 | 178.9° | 180.0° |
| C14 | N4 | C15 | C16 | 0.2° | 0.0° |
| C14 | N4 | C15 | H11 | 179.8° | 180.0° |
| N4 | C14 | N5 | H15 | 57.2° | 180.0° |
| C11 | C13 | C16 | C15 | 172.8° | 180.0° |
| C11 | C13 | C16 | C17 | 8.0° | 0.0° |
| C13 | C11 | C12 | H10 | 6.4° | 0.0° |
| C13 | C11 | C10 | H9 | 5.2° | 0.1° |
| C12 | C11 | C13 | C16 | 34.3° | 145.0° |
| C12 | C11 | C10 | H9 | 178.6° | 180.0° |
| O1 | C8 | N1 | H8 | 175.7° | 180.0° |
| C3 | C2 | C1 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.9° | 0.2° |
| C3 | C2 | C1 | CL | 173.2° | 180.0° |
| C3 | C2 | C1 | C6 | 2.7° | 0.0° |
| C2 | C3 | C7 | H1 | 40.1° | 20.0° |
| C2 | C3 | C4 | H5 | 177.1° | 179.7° |
| C4 | C3 | C2 | C1 | 0.1° | 0.2° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 2.9° | 0.1° |
| C4 | C3 | C7 | H1 | 139.6° | 159.8° |
| C4 | C3 | C2 | H4 | 179.9° | 179.8° |
| C3 | C4 | C5 | H6 | 177.1° | 179.9° |
| C2 | C1 | CL | C6 | 176.0° | 179.9° |
| C2 | C1 | C6 | C5 | 2.7° | 0.3° |
| C2 | C1 | C6 | H7 | 177.3° | 180.0° |
| C13 | C16 | C15 | N4 | 1.0° | 0.0° |
| C13 | C16 | C15 | C17 | 179.2° | 179.9° |
| C13 | C16 | C17 | H12 | 90.5° | 90.0° |
| C13 | C16 | C17 | H14 | 149.5° | 150.1° |
| C13 | C16 | C17 | H13 | 29.5° | 30.0° |
| C13 | C16 | C15 | H11 | 179.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.3° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | H7 | 179.9° | 180.0° |
| N4 | C15 | C16 | H11 | 180.0° | 180.0° |
| N4 | C15 | C16 | C17 | 178.2° | 180.0° |
| CL | C1 | C6 | C5 | 173.2° | 179.8° |
| CL | C1 | C2 | H4 | 6.8° | 0.1° |
| CL | C1 | C6 | H7 | 6.8° | 0.0° |
| C1 | C6 | C5 | H7 | 180.0° | 179.7° |
| C6 | C1 | C2 | H4 | 177.3° | 180.0° |
| C1 | C6 | C5 | H6 | 179.9° | 179.7° |
| C15 | C16 | C17 | H12 | 90.4° | 89.9° |
| C15 | C16 | C17 | H14 | 29.6° | 30.0° |
| C15 | C16 | C17 | H13 | 149.6° | 150.1° |
| C16 | C17 | H12 | H14 | 120.0° | 120.0° |
| C16 | C17 | H12 | H13 | 120.0° | 120.0° |
| C16 | C17 | H14 | H13 | 120.0° | 120.0° |
| C17 | C16 | C15 | H11 | 1.8° | 0.0° |
| C6 | C5 | C4 | H5 | 177.1° | 179.9° |
| H8 | N1 | C7 | H1 | 129.5° | 145.0° |
| H1 | C7 | C22 | H25 | 175.7° | 65.1° |
| H1 | C7 | C22 | H24 | 56.2° | 55.0° |
| H25 | C22 | O3 | H26 | 59.8° | 60.0° |
| H24 | C22 | O3 | H26 | 59.8° | 60.0° |
| H5 | C4 | C5 | H6 | 2.9° | 0.1° |
| H6 | C5 | C6 | H7 | 0.1° | 0.0° |
| H9 | C10 | N2 | H2 | 0.2° | 0.2° |
| H12 | C17 | H14 | H13 | 120.0° | 120.0° |
| H15 | N5 | C18 | H3 | 177.6° | 145.0° |
| H3 | C18 | C21 | H21 | 39.8° | 65.0° |
| H3 | C18 | C21 | H22 | 158.9° | 55.0° |
| H3 | C18 | C19 | H16 | 166.6° | 175.0° |
| H3 | C18 | C19 | H17 | 74.5° | 65.0° |
| H21 | C21 | O2 | H23 | 59.5° | 60.0° |
| H22 | C21 | O2 | H23 | 59.6° | 60.0° |
| H16 | C19 | C20 | H19 | 59.5° | 179.9° |
| H16 | C19 | C20 | H20 | 179.5° | 60.0° |
| H16 | C19 | C20 | H18 | 60.6° | 60.0° |
| H17 | C19 | C20 | H19 | 59.5° | 60.0° |
| H17 | C19 | C20 | H20 | 60.6° | 180.0° |
| H17 | C19 | C20 | H18 | 179.5° | 60.0° |
| H19 | C20 | H20 | H18 | 120.0° | 120.1° |
