40M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C6 | N | sing | 1.35Å | 1.38Å | |
| N | C4 | sing | 1.40Å | 1.44Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.40Å | 1.40Å | |
| C2 | C | doub | 1.39Å | 1.41Å | Aromatic |
| N1 | C12 | sing | 1.38Å | 1.39Å | |
| C1 | C | sing | 1.38Å | 1.40Å | Aromatic |
| C | C25 | sing | 1.51Å | 1.50Å | |
| C12 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C12 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C10 | doub | 1.34Å | 1.35Å | Aromatic |
| C11 | C9 | doub | 1.41Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.42Å | 1.37Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| CL | C20 | sing | 1.74Å | 1.72Å | |
| C16 | C14 | sing | 1.40Å | 1.36Å | Aromatic |
| C14 | C22 | sing | 1.48Å | 1.50Å | |
| C22 | C20 | doub | 1.39Å | 1.34Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| O1 | C18 | sing | 1.36Å | 1.37Å | |
| O1 | C23 | sing | 1.43Å | 1.47Å | |
| C18 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C21 | CL1 | sing | 1.74Å | 1.76Å | |
| C21 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C19 | sing | 1.39Å | 1.37Å | Aromatic |
| C19 | O2 | sing | 1.36Å | 1.36Å | |
| O2 | C24 | sing | 1.43Å | 1.43Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C6 | C7 | 120.3° | 120.0° |
| O | C6 | N | 122.0° | 120.0° |
| C6 | C7 | C8 | 116.8° | 109.4° |
| C7 | C6 | N | 117.7° | 119.9° |
| C6 | C7 | H1 | 107.6° | 109.5° |
| C6 | C7 | H2 | 107.6° | 109.5° |
| C8 | C7 | H1 | 107.6° | 109.5° |
| C8 | C7 | H2 | 107.6° | 109.5° |
| C7 | C8 | H3 | 109.5° | 109.5° |
| C7 | C8 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.5° | 109.4° |
| C6 | N | C4 | 127.1° | 120.0° |
| C6 | N | H6 | 116.4° | 120.0° |
| N | C4 | C5 | 127.5° | 120.1° |
| N | C4 | C2 | 113.8° | 120.1° |
| C4 | N | H6 | 116.5° | 120.0° |
| C4 | C5 | C3 | 120.2° | 120.0° |
| C5 | C4 | C2 | 118.7° | 119.8° |
| C4 | C5 | H7 | 119.9° | 120.1° |
| C5 | C3 | C1 | 120.8° | 120.2° |
| C3 | C5 | H7 | 119.9° | 119.9° |
| C5 | C3 | H8 | 119.6° | 119.9° |
| C4 | C2 | N1 | 112.3° | 120.1° |
| C4 | C2 | C | 121.3° | 119.8° |
| C3 | C1 | C | 120.0° | 120.2° |
| C1 | C3 | H8 | 119.6° | 119.9° |
| C3 | C1 | H9 | 120.0° | 119.9° |
| N1 | C2 | C | 126.2° | 120.1° |
| C2 | N1 | C12 | 121.8° | 120.0° |
| C2 | N1 | H13 | 119.1° | 120.0° |
| C2 | C | C1 | 119.0° | 120.0° |
| C2 | C | C25 | 125.5° | 120.0° |
| N1 | C12 | N3 | 109.5° | 118.7° |
| N1 | C12 | N2 | 126.1° | 118.6° |
| C12 | N1 | H13 | 119.1° | 120.1° |
| C1 | C | C25 | 115.5° | 120.0° |
| C | C1 | H9 | 120.0° | 119.9° |
| C | C25 | H10 | 109.5° | 109.5° |
| C | C25 | H11 | 109.5° | 109.5° |
| C | C25 | H12 | 109.5° | 109.5° |
| N3 | C12 | N2 | 124.4° | 122.7° |
| C12 | N3 | C11 | 118.1° | 121.6° |
| C12 | N2 | C10 | 118.9° | 120.2° |
| N3 | C11 | C9 | 118.4° | 118.4° |
| N3 | C11 | H14 | 120.8° | 120.8° |
| N2 | C10 | C9 | 117.8° | 118.7° |
| N2 | C10 | C15 | 121.2° | 121.7° |
| C11 | C9 | C10 | 122.3° | 118.4° |
| C11 | C9 | C13 | 118.4° | 121.9° |
| C9 | C11 | H14 | 120.8° | 120.8° |
| C9 | C10 | C15 | 121.0° | 119.6° |
| C10 | C9 | C13 | 119.2° | 119.7° |
| C10 | C15 | C16 | 119.8° | 119.9° |
| C10 | C15 | H16 | 120.1° | 120.1° |
| C9 | C13 | C14 | 119.8° | 119.3° |
| C9 | C13 | H15 | 120.1° | 120.4° |
| C15 | C16 | C14 | 117.2° | 121.0° |
| C16 | C15 | H16 | 120.1° | 120.0° |
| C15 | C16 | H17 | 121.4° | 119.5° |
| C13 | C14 | C16 | 122.8° | 120.5° |
| C13 | C14 | C22 | 117.5° | 119.7° |
| C14 | C13 | H15 | 120.1° | 120.4° |
| CL | C20 | C22 | 119.5° | 120.1° |
| CL | C20 | C18 | 116.5° | 120.0° |
| C16 | C14 | C22 | 119.7° | 119.8° |
| C14 | C16 | H17 | 121.4° | 119.5° |
| C14 | C22 | C20 | 125.6° | 120.1° |
| C14 | C22 | C21 | 118.4° | 120.1° |
| C20 | C22 | C21 | 115.8° | 119.8° |
| C22 | C20 | C18 | 123.6° | 119.9° |
| C22 | C21 | CL1 | 126.1° | 120.0° |
| C22 | C21 | C19 | 122.8° | 120.0° |
| C20 | C18 | O1 | 118.4° | 120.0° |
| C20 | C18 | C17 | 118.6° | 120.1° |
| C18 | O1 | C23 | 118.6° | 117.0° |
| O1 | C18 | C17 | 122.9° | 120.0° |
| O1 | C23 | H18 | 109.5° | 109.5° |
| O1 | C23 | H19 | 109.4° | 109.5° |
| O1 | C23 | H20 | 109.5° | 109.5° |
| C18 | C17 | C19 | 119.3° | 120.2° |
| C18 | C17 | H21 | 120.3° | 119.9° |
| CL1 | C21 | C19 | 111.1° | 120.1° |
| C21 | C19 | C17 | 119.5° | 120.0° |
| C21 | C19 | O2 | 117.9° | 120.0° |
| C17 | C19 | O2 | 122.6° | 120.0° |
| C19 | C17 | H21 | 120.3° | 119.9° |
| C19 | O2 | C24 | 121.2° | 117.0° |
| O2 | C24 | H22 | 109.5° | 109.5° |
| O2 | C24 | H23 | 109.5° | 109.5° |
| O2 | C24 | H24 | 109.5° | 109.4° |
| H1 | C7 | H2 | 109.4° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H3 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H10 | C25 | H11 | 109.5° | 109.4° |
| H10 | C25 | H12 | 109.5° | 109.4° |
| H11 | C25 | H12 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.5° | 109.4° |
| H18 | C23 | H20 | 109.5° | 109.5° |
| H19 | C23 | H20 | 109.4° | 109.5° |
| H22 | C24 | H23 | 109.4° | 109.5° |
| H22 | C24 | H24 | 109.5° | 109.4° |
| H23 | C24 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C6 | C7 | N | 179.7° | 179.7° |
| O | C6 | C7 | C8 | 172.2° | 0.0° |
| O | C6 | N | C4 | 2.0° | 5.9° |
| O | C6 | C7 | H1 | 66.7° | 120.0° |
| O | C6 | C7 | H2 | 51.2° | 120.0° |
| O | C6 | N | H6 | 178.0° | 174.1° |
| C6 | C7 | C8 | H1 | 121.1° | 120.0° |
| C6 | C7 | C8 | H2 | 121.0° | 120.0° |
| C7 | C6 | N | C4 | 177.7° | 173.8° |
| C6 | C7 | H1 | H2 | 116.7° | 120.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | H4 | 60.0° | 60.0° |
| C6 | C7 | C8 | H5 | 60.0° | 60.0° |
| C7 | C6 | N | H6 | 2.3° | 6.2° |
| C8 | C7 | C6 | N | 8.0° | 179.7° |
| C8 | C7 | H1 | H2 | 116.7° | 120.0° |
| C7 | C8 | H3 | H4 | 120.0° | 120.0° |
| C7 | C8 | H3 | H5 | 120.0° | 119.9° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C6 | N | C4 | H6 | 180.0° | 180.0° |
| C6 | N | C4 | C5 | 12.2° | 19.8° |
| C6 | N | C4 | C2 | 167.5° | 160.0° |
| N | C6 | C7 | H1 | 113.0° | 59.7° |
| N | C6 | C7 | H2 | 129.1° | 60.3° |
| N | C4 | C5 | C2 | 179.7° | 179.7° |
| N | C4 | C5 | C3 | 179.7° | 180.0° |
| N | C4 | C2 | N1 | 2.4° | 0.0° |
| N | C4 | C2 | C | 177.6° | 179.7° |
| N | C4 | C5 | H7 | 0.3° | 0.0° |
| C4 | C5 | C3 | H7 | 180.0° | 180.0° |
| C4 | C5 | C3 | C1 | 0.7° | 0.1° |
| C5 | C4 | C2 | N1 | 177.8° | 179.7° |
| C5 | C4 | C2 | C | 2.7° | 0.6° |
| C5 | C4 | N | H6 | 167.8° | 160.3° |
| C4 | C5 | C3 | H8 | 179.2° | 179.9° |
| C3 | C5 | C4 | C2 | 0.6° | 0.3° |
| C5 | C3 | C1 | H8 | 180.0° | 179.8° |
| C5 | C3 | C1 | C | 0.1° | 0.1° |
| C5 | C3 | C1 | H9 | 179.9° | 180.0° |
| C4 | C2 | N1 | C | 174.8° | 179.7° |
| C4 | C2 | N1 | C12 | 128.7° | 109.9° |
| C4 | C2 | C | C1 | 3.4° | 0.5° |
| C4 | C2 | C | C25 | 178.3° | 179.7° |
| C2 | C4 | N | H6 | 12.5° | 20.0° |
| C2 | C4 | C5 | H7 | 179.4° | 179.7° |
| C4 | C2 | N1 | H13 | 51.3° | 70.1° |
| C3 | C1 | C | C2 | 2.0° | 0.2° |
| C3 | C1 | C | H9 | 180.0° | 179.9° |
| C3 | C1 | C | C25 | 179.6° | 180.0° |
| C1 | C3 | C5 | H7 | 179.2° | 179.9° |
| C2 | N1 | C12 | H13 | 180.0° | 180.0° |
| N1 | C2 | C | C1 | 177.8° | 179.8° |
| N1 | C2 | C | C25 | 3.9° | 0.0° |
| C2 | N1 | C12 | N3 | 175.0° | 4.8° |
| C2 | N1 | C12 | N2 | 5.8° | 174.9° |
| C | C2 | N1 | C12 | 56.5° | 70.5° |
| C2 | C | C1 | C25 | 178.5° | 179.8° |
| C2 | C | C1 | H9 | 178.1° | 179.7° |
| C2 | C | C25 | H10 | 89.0° | 89.9° |
| C2 | C | C25 | H11 | 151.0° | 30.1° |
| C2 | C | C25 | H12 | 31.0° | 150.2° |
| C | C2 | N1 | H13 | 123.5° | 109.6° |
| N1 | C12 | N3 | N2 | 179.2° | 179.7° |
| N1 | C12 | N3 | C11 | 178.5° | 180.0° |
| N1 | C12 | N2 | C10 | 177.8° | 179.8° |
| C | C1 | C3 | H8 | 179.9° | 180.0° |
| C1 | C | C25 | H10 | 89.4° | 89.9° |
| C1 | C | C25 | H11 | 30.7° | 150.1° |
| C1 | C | C25 | H12 | 150.7° | 30.0° |
| C25 | C | C1 | H9 | 0.4° | 0.1° |
| C | C25 | H10 | H11 | 120.0° | 120.0° |
| C | C25 | H10 | H12 | 120.0° | 120.0° |
| C | C25 | H11 | H12 | 120.0° | 120.0° |
| N3 | C12 | N2 | C10 | 3.2° | 0.5° |
| C12 | N3 | C11 | C9 | 0.7° | 0.0° |
| N3 | C12 | N1 | H13 | 5.0° | 175.2° |
| C12 | N3 | C11 | H14 | 179.3° | 180.0° |
| N2 | C12 | N3 | C11 | 2.3° | 0.3° |
| C12 | N2 | C10 | C9 | 2.3° | 0.5° |
| C12 | N2 | C10 | C15 | 178.0° | 180.0° |
| N2 | C12 | N1 | H13 | 174.2° | 5.1° |
| N3 | C11 | C9 | H14 | 180.0° | 180.0° |
| N3 | C11 | C9 | C10 | 0.0° | 0.0° |
| N3 | C11 | C9 | C13 | 179.0° | 179.9° |
| N2 | C10 | C9 | C11 | 0.8° | 0.2° |
| N2 | C10 | C9 | C15 | 179.7° | 179.5° |
| N2 | C10 | C9 | C13 | 179.8° | 179.7° |
| N2 | C10 | C15 | C16 | 179.9° | 180.0° |
| N2 | C10 | C15 | H16 | 0.1° | 0.0° |
| C11 | C9 | C10 | C13 | 179.0° | 179.9° |
| C11 | C9 | C10 | C15 | 179.5° | 179.7° |
| C11 | C9 | C13 | C14 | 178.7° | 180.0° |
| C11 | C9 | C13 | H15 | 1.3° | 0.2° |
| C9 | C10 | C15 | C16 | 0.2° | 0.5° |
| C10 | C9 | C13 | C14 | 0.3° | 0.1° |
| C10 | C9 | C11 | H14 | 179.9° | 180.0° |
| C10 | C9 | C13 | H15 | 179.7° | 179.9° |
| C9 | C10 | C15 | H16 | 179.8° | 179.5° |
| C15 | C10 | C9 | C13 | 0.5° | 0.2° |
| C10 | C15 | C16 | H16 | 180.0° | 180.0° |
| C10 | C15 | C16 | C14 | 0.9° | 0.6° |
| C10 | C15 | C16 | H17 | 179.2° | 180.0° |
| C9 | C13 | C14 | H15 | 180.0° | 179.9° |
| C9 | C13 | C14 | C16 | 1.5° | 0.0° |
| C9 | C13 | C14 | C22 | 177.3° | 179.9° |
| C13 | C9 | C11 | H14 | 0.9° | 0.1° |
| C15 | C16 | C14 | C13 | 1.7° | 0.4° |
| C15 | C16 | C14 | H17 | 180.0° | 179.4° |
| C15 | C16 | C14 | C22 | 177.0° | 179.7° |
| C13 | C14 | C16 | C22 | 178.8° | 179.9° |
| C13 | C14 | C22 | C20 | 115.0° | 115.0° |
| C13 | C14 | C22 | C21 | 69.9° | 64.7° |
| C13 | C14 | C16 | H17 | 178.3° | 179.7° |
| CL | C20 | C22 | C14 | 5.4° | 0.0° |
| CL | C20 | C22 | C18 | 173.4° | 180.0° |
| CL | C20 | C22 | C21 | 179.4° | 179.8° |
| CL | C20 | C18 | O1 | 5.3° | 0.0° |
| CL | C20 | C18 | C17 | 179.5° | 180.0° |
| C16 | C14 | C22 | C20 | 66.1° | 65.1° |
| C16 | C14 | C22 | C21 | 108.9° | 115.2° |
| C16 | C14 | C13 | H15 | 178.5° | 179.8° |
| C14 | C16 | C15 | H16 | 179.2° | 179.4° |
| C14 | C22 | C20 | C21 | 175.2° | 179.7° |
| C14 | C22 | C20 | C18 | 178.8° | 180.0° |
| C14 | C22 | C21 | CL1 | 2.0° | 0.0° |
| C14 | C22 | C21 | C19 | 179.4° | 180.0° |
| C22 | C14 | C13 | H15 | 2.7° | 0.0° |
| C22 | C14 | C16 | H17 | 2.9° | 0.4° |
| C22 | C20 | C18 | O1 | 178.9° | 180.0° |
| C22 | C20 | C18 | C17 | 6.0° | 0.0° |
| C20 | C22 | C21 | CL1 | 177.5° | 179.7° |
| C20 | C22 | C21 | C19 | 5.0° | 0.3° |
| C21 | C22 | C20 | C18 | 6.0° | 0.3° |
| C22 | C21 | CL1 | C19 | 177.7° | 179.9° |
| C22 | C21 | C19 | C17 | 4.0° | 0.0° |
| C22 | C21 | C19 | O2 | 178.4° | 180.0° |
| C20 | C18 | O1 | C17 | 175.0° | 180.0° |
| C20 | C18 | O1 | C23 | 175.0° | 180.0° |
| C20 | C18 | C17 | C19 | 4.5° | 0.3° |
| C20 | C18 | C17 | H21 | 175.5° | 179.9° |
| O1 | C18 | C17 | C19 | 179.4° | 179.7° |
| C18 | O1 | C23 | H18 | 180.0° | 180.0° |
| C18 | O1 | C23 | H19 | 60.0° | 60.0° |
| C18 | O1 | C23 | H20 | 60.0° | 60.0° |
| O1 | C18 | C17 | H21 | 0.6° | 0.1° |
| C23 | O1 | C18 | C17 | 10.1° | 0.1° |
| O1 | C23 | H18 | H19 | 120.0° | 120.0° |
| O1 | C23 | H18 | H20 | 120.0° | 120.0° |
| O1 | C23 | H19 | H20 | 120.0° | 120.0° |
| C18 | C17 | C19 | C21 | 3.6° | 0.3° |
| C18 | C17 | C19 | H21 | 180.0° | 179.7° |
| C18 | C17 | C19 | O2 | 178.9° | 179.8° |
| CL1 | C21 | C19 | C17 | 178.2° | 180.0° |
| CL1 | C21 | C19 | O2 | 0.6° | 0.1° |
| C21 | C19 | C17 | O2 | 177.5° | 179.9° |
| C21 | C19 | O2 | C24 | 139.6° | 180.0° |
| C21 | C19 | C17 | H21 | 176.4° | 180.0° |
| C17 | C19 | O2 | C24 | 42.9° | 0.0° |
| O2 | C19 | C17 | H21 | 1.1° | 0.1° |
| C19 | O2 | C24 | H22 | 180.0° | 60.0° |
| C19 | O2 | C24 | H23 | 60.0° | 180.0° |
| C19 | O2 | C24 | H24 | 60.0° | 60.0° |
| O2 | C24 | H22 | H23 | 120.0° | 120.0° |
| O2 | C24 | H22 | H24 | 120.0° | 120.0° |
| O2 | C24 | H23 | H24 | 120.0° | 120.0° |
| H1 | C7 | C8 | H3 | 58.9° | 59.9° |
| H1 | C7 | C8 | H4 | 178.9° | 180.0° |
| H1 | C7 | C8 | H5 | 61.1° | 60.0° |
| H2 | C7 | C8 | H3 | 59.0° | 60.1° |
| H2 | C7 | C8 | H4 | 61.0° | 60.0° |
| H2 | C7 | C8 | H5 | 179.0° | 180.0° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H7 | C5 | C3 | H8 | 0.8° | 0.1° |
| H8 | C3 | C1 | H9 | 0.1° | 0.1° |
| H10 | C25 | H11 | H12 | 120.0° | 120.0° |
| H16 | C15 | C16 | H17 | 0.8° | 0.0° |
| H18 | C23 | H19 | H20 | 120.0° | 120.0° |
| H22 | C24 | H23 | H24 | 120.0° | 120.0° |
