4QO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C20 | sing | 1.74Å | 1.81Å | |
| C27 | N3 | sing | 1.47Å | 1.45Å | |
| C26 | N3 | sing | 1.46Å | 1.46Å | |
| N3 | C23 | sing | 1.35Å | 1.33Å | |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C21 | sing | 1.48Å | 1.50Å | |
| C23 | O2 | doub | 1.22Å | 1.23Å | |
| C21 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N2 | sing | 1.40Å | 1.37Å | |
| N2 | C14 | sing | 1.35Å | 1.34Å | |
| O1 | C14 | doub | 1.22Å | 1.22Å | |
| C14 | N1 | sing | 1.35Å | 1.34Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C9 | C7 | doub | 1.33Å | 1.32Å | |
| C7 | C6 | sing | 1.48Å | 1.51Å | |
| N1 | C10 | sing | 1.47Å | 1.46Å | |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C10 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | H25 | sing | 1.09Å | 1.10Å | |
| N1 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C20 | C19 | 118.9° | 120.0° |
| CL1 | C20 | C21 | 122.1° | 120.0° |
| C27 | N3 | C26 | 115.4° | 120.0° |
| C27 | N3 | C23 | 121.8° | 120.0° |
| N3 | C27 | H23 | 109.5° | 109.5° |
| N3 | C27 | H24 | 109.5° | 109.4° |
| N3 | C27 | H25 | 109.4° | 109.4° |
| C26 | N3 | C23 | 122.8° | 120.0° |
| N3 | C26 | H20 | 109.5° | 109.5° |
| N3 | C26 | H21 | 109.5° | 109.5° |
| N3 | C26 | H22 | 109.5° | 109.5° |
| N3 | C23 | C21 | 119.3° | 120.0° |
| N3 | C23 | O2 | 121.9° | 120.0° |
| C19 | C20 | C21 | 119.0° | 120.0° |
| C20 | C19 | C18 | 120.1° | 120.2° |
| C20 | C19 | H2 | 119.9° | 119.9° |
| C20 | C21 | C23 | 122.0° | 120.2° |
| C20 | C21 | C22 | 120.5° | 119.8° |
| C19 | C18 | C17 | 121.5° | 120.2° |
| C19 | C18 | H1 | 119.3° | 119.9° |
| C18 | C19 | H2 | 120.0° | 119.9° |
| C21 | C23 | O2 | 118.8° | 120.0° |
| C23 | C21 | C22 | 117.5° | 120.1° |
| C21 | C22 | C17 | 120.6° | 119.8° |
| C21 | C22 | H19 | 119.7° | 120.1° |
| C18 | C17 | C22 | 118.3° | 120.0° |
| C18 | C17 | N2 | 116.9° | 120.0° |
| C17 | C18 | H1 | 119.2° | 119.9° |
| C22 | C17 | N2 | 124.7° | 120.0° |
| C17 | C22 | H19 | 119.7° | 120.1° |
| C17 | N2 | C14 | 130.1° | 120.0° |
| C17 | N2 | H18 | 114.9° | 120.0° |
| N2 | C14 | O1 | 123.1° | 120.0° |
| N2 | C14 | N1 | 115.7° | 120.0° |
| C14 | N2 | H18 | 115.0° | 120.0° |
| O1 | C14 | N1 | 121.2° | 120.0° |
| C14 | N1 | C10 | 126.1° | 120.0° |
| C14 | N1 | H26 | 117.0° | 120.0° |
| C8 | C7 | C9 | 119.7° | 120.0° |
| C8 | C7 | C6 | 120.5° | 120.0° |
| C7 | C8 | H13 | 109.5° | 109.5° |
| C7 | C8 | H14 | 109.5° | 109.5° |
| C7 | C8 | H15 | 109.5° | 109.5° |
| C9 | C7 | C6 | 119.7° | 120.0° |
| C7 | C9 | H16 | 120.0° | 120.0° |
| C7 | C9 | H17 | 120.0° | 119.9° |
| C7 | C6 | C1 | 119.9° | 120.1° |
| C7 | C6 | C5 | 120.9° | 120.2° |
| N1 | C10 | C2 | 110.0° | 109.5° |
| N1 | C10 | C12 | 111.1° | 109.5° |
| N1 | C10 | C11 | 108.2° | 109.5° |
| C10 | N1 | H26 | 116.9° | 120.0° |
| C1 | C6 | C5 | 119.2° | 119.7° |
| C6 | C1 | C2 | 121.8° | 119.8° |
| C6 | C1 | H9 | 119.1° | 120.1° |
| C6 | C5 | C4 | 119.7° | 119.8° |
| C6 | C5 | H12 | 120.2° | 120.0° |
| C1 | C2 | C10 | 120.6° | 119.9° |
| C1 | C2 | C3 | 118.5° | 120.1° |
| C2 | C1 | H9 | 119.1° | 120.1° |
| C5 | C4 | C3 | 120.2° | 120.2° |
| C5 | C4 | H11 | 119.9° | 119.9° |
| C4 | C5 | H12 | 120.1° | 120.1° |
| C10 | C2 | C3 | 120.9° | 119.9° |
| C2 | C10 | C12 | 110.8° | 109.4° |
| C2 | C10 | C11 | 109.6° | 109.5° |
| C2 | C3 | C4 | 120.6° | 120.3° |
| C2 | C3 | H10 | 119.7° | 119.9° |
| C12 | C10 | C11 | 107.0° | 109.5° |
| C10 | C12 | H6 | 109.5° | 109.5° |
| C10 | C12 | H7 | 109.4° | 109.4° |
| C10 | C12 | H8 | 109.5° | 109.5° |
| C10 | C11 | H3 | 109.5° | 109.5° |
| C10 | C11 | H4 | 109.5° | 109.5° |
| C10 | C11 | H5 | 109.5° | 109.4° |
| C4 | C3 | H10 | 119.7° | 119.8° |
| C3 | C4 | H11 | 119.9° | 119.9° |
| H3 | C11 | H4 | 109.4° | 109.5° |
| H3 | C11 | H5 | 109.4° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H6 | C12 | H8 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.4° |
| H13 | C8 | H14 | 109.4° | 109.5° |
| H13 | C8 | H15 | 109.4° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.5° |
| H16 | C9 | H17 | 120.0° | 120.1° |
| H20 | C26 | H21 | 109.4° | 109.5° |
| H20 | C26 | H22 | 109.5° | 109.4° |
| H21 | C26 | H22 | 109.5° | 109.5° |
| H23 | C27 | H24 | 109.5° | 109.4° |
| H23 | C27 | H25 | 109.5° | 109.5° |
| H24 | C27 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C20 | C19 | C21 | 180.0° | 179.5° |
| CL1 | C20 | C19 | C18 | 179.1° | 180.0° |
| CL1 | C20 | C21 | C23 | 0.1° | 0.2° |
| CL1 | C20 | C21 | C22 | 178.7° | 179.7° |
| CL1 | C20 | C19 | H2 | 1.0° | 0.1° |
| C27 | N3 | C26 | C23 | 179.7° | 179.9° |
| C27 | N3 | C23 | C21 | 171.4° | 5.7° |
| C27 | N3 | C23 | O2 | 9.5° | 174.2° |
| C27 | N3 | C26 | H20 | 180.0° | 90.0° |
| C27 | N3 | C26 | H21 | 60.0° | 30.0° |
| C27 | N3 | C26 | H22 | 60.0° | 150.1° |
| N3 | C27 | H23 | H24 | 120.0° | 120.0° |
| N3 | C27 | H23 | H25 | 120.0° | 120.0° |
| N3 | C27 | H24 | H25 | 120.0° | 119.9° |
| C26 | N3 | C23 | C21 | 9.0° | 174.2° |
| C26 | N3 | C23 | O2 | 170.2° | 5.9° |
| N3 | C26 | H20 | H21 | 120.0° | 120.1° |
| N3 | C26 | H20 | H22 | 120.0° | 120.0° |
| N3 | C26 | H21 | H22 | 120.0° | 120.0° |
| C26 | N3 | C27 | H23 | 180.0° | 174.5° |
| C26 | N3 | C27 | H24 | 60.0° | 54.6° |
| C26 | N3 | C27 | H25 | 60.0° | 65.4° |
| N3 | C23 | C21 | C20 | 72.7° | 129.8° |
| N3 | C23 | C21 | O2 | 179.2° | 179.9° |
| N3 | C23 | C21 | C22 | 108.7° | 49.6° |
| C23 | N3 | C26 | H20 | 0.3° | 89.9° |
| C23 | N3 | C26 | H21 | 120.3° | 150.0° |
| C23 | N3 | C26 | H22 | 119.7° | 30.0° |
| C23 | N3 | C27 | H23 | 0.3° | 5.5° |
| C23 | N3 | C27 | H24 | 119.7° | 125.5° |
| C23 | N3 | C27 | H25 | 120.3° | 114.6° |
| C20 | C19 | C18 | H2 | 180.0° | 180.0° |
| C19 | C20 | C21 | C23 | 179.9° | 179.7° |
| C19 | C20 | C21 | C22 | 1.3° | 0.8° |
| C20 | C19 | C18 | C17 | 0.8° | 0.0° |
| C20 | C19 | C18 | H1 | 179.2° | 179.7° |
| C21 | C20 | C19 | C18 | 0.9° | 0.5° |
| C20 | C21 | C23 | C22 | 178.6° | 179.4° |
| C20 | C21 | C23 | O2 | 108.1° | 50.1° |
| C20 | C21 | C22 | C17 | 1.5° | 0.6° |
| C21 | C20 | C19 | H2 | 179.0° | 179.4° |
| C20 | C21 | C22 | H19 | 178.5° | 179.5° |
| C19 | C18 | C17 | H1 | 180.0° | 179.7° |
| C19 | C18 | C17 | C22 | 0.9° | 0.3° |
| C19 | C18 | C17 | N2 | 180.0° | 179.7° |
| C23 | C21 | C22 | C17 | 179.9° | 180.0° |
| C23 | C21 | C22 | H19 | 0.2° | 0.0° |
| O2 | C23 | C21 | C22 | 70.5° | 130.5° |
| C21 | C22 | C17 | C18 | 1.3° | 0.0° |
| C21 | C22 | C17 | H19 | 180.0° | 180.0° |
| C21 | C22 | C17 | N2 | 179.8° | 180.0° |
| C18 | C17 | C22 | N2 | 178.9° | 179.9° |
| C18 | C17 | N2 | C14 | 169.8° | 32.4° |
| C17 | C18 | C19 | H2 | 179.2° | 180.0° |
| C18 | C17 | N2 | H18 | 10.2° | 147.7° |
| C18 | C17 | C22 | H19 | 178.7° | 180.0° |
| C22 | C17 | N2 | C14 | 11.2° | 147.7° |
| C22 | C17 | C18 | H1 | 179.1° | 180.0° |
| C22 | C17 | N2 | H18 | 168.8° | 32.2° |
| C17 | N2 | C14 | H18 | 180.0° | 179.9° |
| C17 | N2 | C14 | O1 | 17.0° | 5.9° |
| C17 | N2 | C14 | N1 | 164.3° | 174.1° |
| N2 | C17 | C18 | H1 | 0.0° | 0.0° |
| N2 | C17 | C22 | H19 | 0.2° | 0.1° |
| N2 | C14 | O1 | N1 | 178.6° | 180.0° |
| N2 | C14 | N1 | C10 | 173.9° | 180.0° |
| N2 | C14 | N1 | H26 | 6.2° | 0.0° |
| O1 | C14 | N1 | C10 | 4.9° | 0.0° |
| O1 | C14 | N2 | H18 | 163.0° | 174.1° |
| O1 | C14 | N1 | H26 | 175.1° | 180.0° |
| C14 | N1 | C10 | H26 | 180.0° | 180.0° |
| C14 | N1 | C10 | C2 | 61.8° | 178.8° |
| C14 | N1 | C10 | C12 | 61.3° | 61.2° |
| C14 | N1 | C10 | C11 | 178.4° | 58.8° |
| N1 | C14 | N2 | H18 | 15.7° | 6.0° |
| C8 | C7 | C9 | C6 | 178.9° | 180.0° |
| C8 | C7 | C6 | C1 | 10.7° | 115.0° |
| C8 | C7 | C6 | C5 | 170.1° | 65.5° |
| C7 | C8 | H13 | H14 | 120.0° | 120.0° |
| C7 | C8 | H13 | H15 | 120.0° | 120.0° |
| C7 | C8 | H14 | H15 | 120.0° | 120.0° |
| C8 | C7 | C9 | H16 | 178.9° | 180.0° |
| C8 | C7 | C9 | H17 | 1.1° | 0.0° |
| C9 | C7 | C6 | C1 | 168.2° | 65.0° |
| C9 | C7 | C6 | C5 | 11.1° | 114.5° |
| C9 | C7 | C8 | H13 | 180.0° | 90.0° |
| C9 | C7 | C8 | H14 | 60.0° | 30.0° |
| C9 | C7 | C8 | H15 | 60.0° | 150.0° |
| C7 | C9 | H16 | H17 | 180.0° | 180.0° |
| C7 | C6 | C1 | C5 | 179.3° | 179.4° |
| C7 | C6 | C1 | C2 | 179.5° | 180.0° |
| C7 | C6 | C5 | C4 | 179.2° | 179.9° |
| C7 | C6 | C1 | H9 | 0.5° | 0.2° |
| C7 | C6 | C5 | H12 | 0.8° | 0.2° |
| C6 | C7 | C8 | H13 | 1.1° | 90.0° |
| C6 | C7 | C8 | H14 | 118.9° | 150.0° |
| C6 | C7 | C8 | H15 | 121.1° | 29.9° |
| C6 | C7 | C9 | H16 | 0.0° | 0.0° |
| C6 | C7 | C9 | H17 | 180.0° | 180.0° |
| N1 | C10 | C2 | C1 | 30.3° | 30.0° |
| N1 | C10 | C2 | C12 | 123.3° | 120.0° |
| N1 | C10 | C2 | C11 | 118.9° | 120.0° |
| N1 | C10 | C2 | C3 | 149.7° | 150.1° |
| N1 | C10 | C12 | C11 | 117.9° | 120.0° |
| N1 | C10 | C11 | H3 | 180.0° | 180.0° |
| N1 | C10 | C11 | H4 | 60.0° | 60.0° |
| N1 | C10 | C11 | H5 | 60.0° | 60.0° |
| N1 | C10 | C12 | H6 | 180.0° | 60.0° |
| N1 | C10 | C12 | H7 | 60.0° | 60.0° |
| N1 | C10 | C12 | H8 | 60.0° | 179.9° |
| C6 | C1 | C2 | H9 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.6° |
| C6 | C1 | C2 | C10 | 179.9° | 179.8° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C1 | C6 | C5 | H12 | 179.9° | 179.7° |
| C5 | C6 | C1 | C2 | 0.3° | 0.6° |
| C6 | C5 | C4 | H12 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 0.6° | 0.3° |
| C5 | C6 | C1 | H9 | 179.7° | 179.7° |
| C6 | C5 | C4 | H11 | 179.4° | 179.7° |
| C1 | C2 | C10 | C3 | 180.0° | 180.0° |
| C1 | C2 | C10 | C12 | 153.5° | 90.1° |
| C1 | C2 | C10 | C11 | 88.6° | 149.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.1° |
| C1 | C2 | C3 | H10 | 179.6° | 180.0° |
| C5 | C4 | C3 | C2 | 0.7° | 0.0° |
| C5 | C4 | C3 | H11 | 180.0° | 180.0° |
| C5 | C4 | C3 | H10 | 179.3° | 179.9° |
| C2 | C10 | C12 | C11 | 119.5° | 120.0° |
| C10 | C2 | C3 | C4 | 179.6° | 179.9° |
| C2 | C10 | C11 | H3 | 60.0° | 60.0° |
| C2 | C10 | C11 | H4 | 180.0° | 180.0° |
| C2 | C10 | C11 | H5 | 60.0° | 60.0° |
| C2 | C10 | C12 | H6 | 57.4° | 60.0° |
| C2 | C10 | C12 | H7 | 62.6° | 180.0° |
| C2 | C10 | C12 | H8 | 177.4° | 60.1° |
| C10 | C2 | C1 | H9 | 0.1° | 0.0° |
| C10 | C2 | C3 | H10 | 0.4° | 0.0° |
| C2 | C10 | N1 | H26 | 118.2° | 1.2° |
| C3 | C2 | C10 | C12 | 26.5° | 89.9° |
| C3 | C2 | C10 | C11 | 91.4° | 30.1° |
| C2 | C3 | C4 | H10 | 180.0° | 179.9° |
| C3 | C2 | C1 | H9 | 179.9° | 180.0° |
| C2 | C3 | C4 | H11 | 179.2° | 179.9° |
| C12 | C10 | C11 | H3 | 60.2° | 60.0° |
| C12 | C10 | C11 | H4 | 59.8° | 60.0° |
| C12 | C10 | C11 | H5 | 179.8° | 180.0° |
| C10 | C12 | H6 | H7 | 120.0° | 119.9° |
| C10 | C12 | H6 | H8 | 120.0° | 120.1° |
| C10 | C12 | H7 | H8 | 120.0° | 120.0° |
| C12 | C10 | N1 | H26 | 118.7° | 118.8° |
| C10 | C11 | H3 | H4 | 120.0° | 120.0° |
| C10 | C11 | H3 | H5 | 120.0° | 119.9° |
| C10 | C11 | H4 | H5 | 120.0° | 120.0° |
| C11 | C10 | C12 | H6 | 62.1° | 180.0° |
| C11 | C10 | C12 | H7 | 177.9° | 60.0° |
| C11 | C10 | C12 | H8 | 57.9° | 59.9° |
| C11 | C10 | N1 | H26 | 1.5° | 121.2° |
| C3 | C4 | C5 | H12 | 179.4° | 180.0° |
| H1 | C18 | C19 | H2 | 0.8° | 0.3° |
| H3 | C11 | H4 | H5 | 120.0° | 120.0° |
| H6 | C12 | H7 | H8 | 120.0° | 120.1° |
| H10 | C3 | C4 | H11 | 0.7° | 0.0° |
| H11 | C4 | C5 | H12 | 0.6° | 0.0° |
| H13 | C8 | H14 | H15 | 120.0° | 120.0° |
| H20 | C26 | H21 | H22 | 120.0° | 119.9° |
| H23 | C27 | H24 | H25 | 120.0° | 120.0° |
