4OK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C17 | sing | 1.74Å | 1.74Å | |
| C4 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | CL2 | sing | 1.74Å | 1.73Å | |
| C18 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.48Å | |
| N27 | C20 | sing | 1.35Å | 1.36Å | |
| C7 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C14 | sing | 1.48Å | 1.50Å | |
| C20 | O29 | doub | 1.22Å | 1.24Å | |
| C14 | C16 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | N25 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.44Å | Aromatic |
| N25 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.39Å | Aromatic |
| C13 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C19 | sing | 1.48Å | 1.50Å | |
| O28 | C19 | doub | 1.22Å | 1.22Å | |
| C19 | N26 | sing | 1.35Å | 1.35Å | |
| N26 | C21 | sing | 1.47Å | 1.47Å | |
| N26 | C22 | sing | 1.47Å | 1.47Å | |
| C21 | C23 | sing | 1.53Å | 1.50Å | |
| C22 | C24 | sing | 1.53Å | 1.51Å | |
| C23 | O30 | sing | 1.43Å | 1.43Å | |
| C24 | O30 | sing | 1.43Å | 1.43Å | |
| C21 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C23 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.08Å | 1.08Å | |
| N25 | H17 | sing | 0.97Å | 1.00Å | |
| N27 | H18 | sing | 0.97Å | 1.00Å | |
| N27 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C17 | C4 | 119.4° | 119.9° |
| CL1 | C17 | C18 | 120.8° | 119.9° |
| C17 | C4 | C1 | 119.7° | 120.1° |
| C4 | C17 | C18 | 119.6° | 120.2° |
| C17 | C4 | H12 | 120.1° | 119.9° |
| C4 | C1 | C11 | 121.2° | 119.9° |
| C4 | C1 | H9 | 119.4° | 120.0° |
| C1 | C4 | H12 | 120.1° | 120.0° |
| C17 | C18 | CL2 | 120.9° | 119.9° |
| C17 | C18 | C8 | 120.3° | 120.1° |
| C1 | C11 | C8 | 118.4° | 119.9° |
| C1 | C11 | C12 | 121.7° | 120.1° |
| C11 | C1 | H9 | 119.4° | 120.1° |
| CL2 | C18 | C8 | 118.7° | 120.0° |
| C18 | C8 | C11 | 120.6° | 119.9° |
| C18 | C8 | H16 | 119.7° | 120.0° |
| C8 | C11 | C12 | 119.9° | 120.1° |
| C11 | C8 | H16 | 119.7° | 120.1° |
| C11 | C12 | C7 | 121.4° | 119.9° |
| C11 | C12 | C5 | 119.9° | 119.9° |
| N27 | C20 | C14 | 118.5° | 120.0° |
| N27 | C20 | O29 | 122.0° | 120.0° |
| C20 | N27 | H18 | 120.0° | 120.0° |
| C20 | N27 | H19 | 120.0° | 120.0° |
| C12 | C7 | C14 | 120.8° | 120.3° |
| C7 | C12 | C5 | 118.7° | 120.2° |
| C12 | C7 | H15 | 119.6° | 119.9° |
| C7 | C14 | C20 | 119.7° | 120.1° |
| C7 | C14 | C16 | 119.7° | 119.8° |
| C14 | C7 | H15 | 119.6° | 119.8° |
| C12 | C5 | C9 | 121.7° | 120.0° |
| C12 | C5 | H13 | 119.2° | 120.0° |
| C14 | C20 | O29 | 119.5° | 120.0° |
| C20 | C14 | C16 | 120.6° | 120.1° |
| C14 | C16 | C9 | 119.2° | 119.4° |
| C14 | C16 | N25 | 131.4° | 132.2° |
| C5 | C9 | C16 | 119.9° | 120.3° |
| C5 | C9 | C10 | 133.5° | 133.3° |
| C9 | C5 | H13 | 119.2° | 120.0° |
| C9 | C16 | N25 | 109.2° | 108.5° |
| C16 | C9 | C10 | 106.6° | 106.4° |
| C16 | N25 | C15 | 108.4° | 110.6° |
| C16 | N25 | H17 | 125.8° | 124.7° |
| C9 | C10 | C15 | 106.5° | 106.3° |
| C9 | C10 | C6 | 134.4° | 133.5° |
| N25 | C15 | C10 | 109.2° | 108.3° |
| N25 | C15 | C3 | 129.4° | 132.3° |
| C15 | N25 | H17 | 125.8° | 124.7° |
| C15 | C10 | C6 | 119.1° | 120.1° |
| C10 | C15 | C3 | 121.3° | 119.5° |
| C10 | C6 | C13 | 120.3° | 119.5° |
| C10 | C6 | H14 | 119.8° | 120.2° |
| C15 | C3 | C2 | 118.4° | 120.4° |
| C15 | C3 | H11 | 120.8° | 119.8° |
| C6 | C13 | C2 | 119.8° | 119.9° |
| C6 | C13 | C19 | 117.1° | 120.0° |
| C13 | C6 | H14 | 119.9° | 120.3° |
| C3 | C2 | C13 | 121.1° | 120.6° |
| C3 | C2 | H10 | 119.4° | 119.7° |
| C2 | C3 | H11 | 120.8° | 119.8° |
| C2 | C13 | C19 | 122.9° | 120.1° |
| C13 | C2 | H10 | 119.4° | 119.7° |
| C13 | C19 | O28 | 119.5° | 120.0° |
| C13 | C19 | N26 | 118.8° | 120.0° |
| O28 | C19 | N26 | 121.6° | 120.0° |
| C19 | N26 | C21 | 126.4° | 121.0° |
| C19 | N26 | C22 | 121.0° | 121.0° |
| C21 | N26 | C22 | 112.3° | 118.0° |
| N26 | C21 | C23 | 109.5° | 108.4° |
| N26 | C21 | H1 | 109.5° | 109.7° |
| N26 | C21 | H2 | 109.5° | 109.7° |
| N26 | C22 | C24 | 109.2° | 108.4° |
| N26 | C22 | H3 | 109.5° | 109.7° |
| N26 | C22 | H4 | 109.5° | 109.7° |
| C21 | C23 | O30 | 111.4° | 109.2° |
| C23 | C21 | H1 | 109.5° | 109.7° |
| C23 | C21 | H2 | 109.4° | 109.7° |
| C21 | C23 | H5 | 109.0° | 109.5° |
| C21 | C23 | H6 | 109.0° | 109.5° |
| C22 | C24 | O30 | 111.3° | 109.2° |
| C24 | C22 | H3 | 109.5° | 109.7° |
| C24 | C22 | H4 | 109.6° | 109.7° |
| C22 | C24 | H7 | 109.0° | 109.5° |
| C22 | C24 | H8 | 109.0° | 109.5° |
| C23 | O30 | C24 | 110.6° | 114.2° |
| O30 | C23 | H5 | 109.0° | 109.5° |
| O30 | C23 | H6 | 109.0° | 109.6° |
| O30 | C24 | H7 | 109.0° | 109.6° |
| O30 | C24 | H8 | 109.0° | 109.5° |
| H1 | C21 | H2 | 109.5° | 109.7° |
| H3 | C22 | H4 | 109.5° | 109.7° |
| H5 | C23 | H6 | 109.5° | 109.5° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H18 | N27 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C17 | C4 | C18 | 175.8° | 180.0° |
| CL1 | C17 | C4 | C1 | 174.0° | 180.0° |
| CL1 | C17 | C18 | CL2 | 7.3° | 0.0° |
| CL1 | C17 | C18 | C8 | 173.6° | 179.7° |
| CL1 | C17 | C4 | H12 | 6.0° | 0.0° |
| C17 | C4 | C1 | H12 | 180.0° | 179.9° |
| C17 | C4 | C1 | C11 | 0.3° | 0.3° |
| C4 | C17 | C18 | CL2 | 177.0° | 180.0° |
| C4 | C17 | C18 | C8 | 2.1° | 0.2° |
| C17 | C4 | C1 | H9 | 179.7° | 180.0° |
| C1 | C4 | C17 | C18 | 1.8° | 0.1° |
| C4 | C1 | C11 | H9 | 180.0° | 179.7° |
| C4 | C1 | C11 | C8 | 2.0° | 0.3° |
| C4 | C1 | C11 | C12 | 177.1° | 179.7° |
| C17 | C18 | CL2 | C8 | 179.1° | 179.8° |
| C17 | C18 | C8 | C11 | 0.3° | 0.3° |
| C18 | C17 | C4 | H12 | 178.3° | 180.0° |
| C17 | C18 | C8 | H16 | 179.7° | 179.8° |
| C1 | C11 | C8 | C18 | 1.7° | 0.0° |
| C1 | C11 | C8 | C12 | 179.1° | 180.0° |
| C1 | C11 | C12 | C7 | 27.0° | 180.0° |
| C1 | C11 | C12 | C5 | 151.4° | 0.0° |
| C11 | C1 | C4 | H12 | 179.7° | 179.8° |
| C1 | C11 | C8 | H16 | 178.3° | 180.0° |
| CL2 | C18 | C8 | C11 | 178.8° | 180.0° |
| CL2 | C18 | C8 | H16 | 1.2° | 0.0° |
| C18 | C8 | C11 | H16 | 180.0° | 180.0° |
| C18 | C8 | C11 | C12 | 177.4° | 180.0° |
| C8 | C11 | C12 | C7 | 152.1° | 0.0° |
| C8 | C11 | C12 | C5 | 29.5° | 180.0° |
| C8 | C11 | C1 | H9 | 178.0° | 180.0° |
| C11 | C12 | C7 | C5 | 178.4° | 180.0° |
| C11 | C12 | C7 | C14 | 175.8° | 180.0° |
| C11 | C12 | C5 | C9 | 178.1° | 180.0° |
| C12 | C11 | C1 | H9 | 2.9° | 0.0° |
| C11 | C12 | C5 | H13 | 1.9° | 0.1° |
| C11 | C12 | C7 | H15 | 4.3° | 0.0° |
| C12 | C11 | C8 | H16 | 2.6° | 0.0° |
| N27 | C20 | C14 | C7 | 13.8° | 0.1° |
| N27 | C20 | C14 | O29 | 178.7° | 180.0° |
| N27 | C20 | C14 | C16 | 166.5° | 180.0° |
| C20 | N27 | H18 | H19 | 180.0° | 179.9° |
| C12 | C7 | C14 | H15 | 180.0° | 179.9° |
| C12 | C7 | C14 | C20 | 178.3° | 180.0° |
| C12 | C7 | C14 | C16 | 2.0° | 0.1° |
| C7 | C12 | C5 | C9 | 0.4° | 0.0° |
| C7 | C12 | C5 | H13 | 179.6° | 180.0° |
| C14 | C7 | C12 | C5 | 2.7° | 0.0° |
| C7 | C14 | C20 | C16 | 179.7° | 180.0° |
| C7 | C14 | C20 | O29 | 167.6° | 179.9° |
| C7 | C14 | C16 | C9 | 1.0° | 0.1° |
| C7 | C14 | C16 | N25 | 175.6° | 180.0° |
| C12 | C5 | C9 | H13 | 180.0° | 180.0° |
| C12 | C5 | C9 | C16 | 2.6° | 0.0° |
| C12 | C5 | C9 | C10 | 173.2° | 179.4° |
| C5 | C12 | C7 | H15 | 177.3° | 179.9° |
| C20 | C14 | C16 | C9 | 178.7° | 180.0° |
| C20 | C14 | C16 | N25 | 4.1° | 0.0° |
| C20 | C14 | C7 | H15 | 1.7° | 0.1° |
| C14 | C20 | N27 | H18 | 178.6° | 0.1° |
| C14 | C20 | N27 | H19 | 1.4° | 180.0° |
| O29 | C20 | C14 | C16 | 12.2° | 0.0° |
| O29 | C20 | N27 | H18 | 0.0° | 179.9° |
| O29 | C20 | N27 | H19 | 180.0° | 0.0° |
| C14 | C16 | C9 | C5 | 3.2° | 0.1° |
| C14 | C16 | C9 | N25 | 175.7° | 179.9° |
| C14 | C16 | C9 | C10 | 173.6° | 179.6° |
| C14 | C16 | N25 | C15 | 173.5° | 179.3° |
| C16 | C14 | C7 | H15 | 178.0° | 180.0° |
| C14 | C16 | N25 | H17 | 6.5° | 0.0° |
| C5 | C9 | C16 | C10 | 176.8° | 179.5° |
| C5 | C9 | C16 | N25 | 178.9° | 180.0° |
| C5 | C9 | C10 | C15 | 178.1° | 179.5° |
| C5 | C9 | C10 | C6 | 0.6° | 0.4° |
| C9 | C16 | N25 | C15 | 1.6° | 0.8° |
| C16 | C9 | C10 | C15 | 1.9° | 0.0° |
| C16 | C9 | C10 | C6 | 175.6° | 179.0° |
| C16 | C9 | C5 | H13 | 177.4° | 179.9° |
| C9 | C16 | N25 | H17 | 178.5° | 180.0° |
| N25 | C16 | C9 | C10 | 2.1° | 0.5° |
| C16 | N25 | C15 | H17 | 180.0° | 179.3° |
| C16 | N25 | C15 | C10 | 0.3° | 0.8° |
| C16 | N25 | C15 | C3 | 177.2° | 179.8° |
| C9 | C10 | C15 | N25 | 1.0° | 0.5° |
| C9 | C10 | C15 | C6 | 177.9° | 179.2° |
| C9 | C10 | C15 | C3 | 178.7° | 180.0° |
| C9 | C10 | C6 | C13 | 178.3° | 179.5° |
| C10 | C9 | C5 | H13 | 6.8° | 0.5° |
| C9 | C10 | C6 | H14 | 1.8° | 0.5° |
| N25 | C15 | C10 | C3 | 177.8° | 179.5° |
| N25 | C15 | C10 | C6 | 176.9° | 179.6° |
| N25 | C15 | C3 | C2 | 176.9° | 179.9° |
| N25 | C15 | C3 | H11 | 3.2° | 0.1° |
| C15 | C10 | C6 | C13 | 1.1° | 0.5° |
| C10 | C15 | C3 | C2 | 0.4° | 0.6° |
| C10 | C15 | C3 | H11 | 179.6° | 179.5° |
| C15 | C10 | C6 | H14 | 178.9° | 179.4° |
| C10 | C15 | N25 | H17 | 179.7° | 180.0° |
| C6 | C10 | C15 | C3 | 0.8° | 0.8° |
| C10 | C6 | C13 | H14 | 180.0° | 179.9° |
| C10 | C6 | C13 | C2 | 0.9° | 0.0° |
| C10 | C6 | C13 | C19 | 174.9° | 179.8° |
| C15 | C3 | C2 | H11 | 180.0° | 180.0° |
| C15 | C3 | C2 | C13 | 0.3° | 0.0° |
| C15 | C3 | C2 | H10 | 179.8° | 179.9° |
| C3 | C15 | N25 | H17 | 2.8° | 0.5° |
| C6 | C13 | C2 | C3 | 0.5° | 0.3° |
| C6 | C13 | C2 | C19 | 175.6° | 179.7° |
| C6 | C13 | C19 | O28 | 66.5° | 131.1° |
| C6 | C13 | C19 | N26 | 116.9° | 48.9° |
| C6 | C13 | C2 | H10 | 179.5° | 179.8° |
| C3 | C2 | C13 | H10 | 180.0° | 179.9° |
| C3 | C2 | C13 | C19 | 175.1° | 180.0° |
| C2 | C13 | C19 | O28 | 109.2° | 48.6° |
| C2 | C13 | C19 | N26 | 67.4° | 131.4° |
| C13 | C2 | C3 | H11 | 179.7° | 180.0° |
| C2 | C13 | C6 | H14 | 179.1° | 180.0° |
| C13 | C19 | O28 | N26 | 176.5° | 180.0° |
| C13 | C19 | N26 | C21 | 8.3° | 3.8° |
| C13 | C19 | N26 | C22 | 165.6° | 176.2° |
| C19 | C13 | C2 | H10 | 4.9° | 0.1° |
| C19 | C13 | C6 | H14 | 5.1° | 0.3° |
| O28 | C19 | N26 | C21 | 175.1° | 176.2° |
| O28 | C19 | N26 | C22 | 11.0° | 3.8° |
| C19 | N26 | C21 | C22 | 174.3° | 180.0° |
| C19 | N26 | C21 | C23 | 119.7° | 129.5° |
| C19 | N26 | C22 | C24 | 119.9° | 129.5° |
| C19 | N26 | C21 | H1 | 120.3° | 110.8° |
| C19 | N26 | C21 | H2 | 0.3° | 9.7° |
| C19 | N26 | C22 | H3 | 0.0° | 9.7° |
| C19 | N26 | C22 | H4 | 120.1° | 110.8° |
| N26 | C21 | C23 | H1 | 120.0° | 119.7° |
| N26 | C21 | C23 | H2 | 120.0° | 119.8° |
| C21 | N26 | C22 | C24 | 54.8° | 50.5° |
| N26 | C21 | C23 | O30 | 56.2° | 52.3° |
| N26 | C21 | H1 | H2 | 120.0° | 120.5° |
| C21 | N26 | C22 | H3 | 174.7° | 170.3° |
| C21 | N26 | C22 | H4 | 65.2° | 69.3° |
| N26 | C21 | C23 | H5 | 176.5° | 67.7° |
| N26 | C21 | C23 | H6 | 64.1° | 172.2° |
| C22 | N26 | C21 | C23 | 54.7° | 50.5° |
| N26 | C22 | C24 | H3 | 119.9° | 119.7° |
| N26 | C22 | C24 | H4 | 119.9° | 119.8° |
| N26 | C22 | C24 | O30 | 56.5° | 52.3° |
| C22 | N26 | C21 | H1 | 65.3° | 69.2° |
| C22 | N26 | C21 | H2 | 174.7° | 170.3° |
| N26 | C22 | H3 | H4 | 120.1° | 120.5° |
| N26 | C22 | C24 | H7 | 63.8° | 172.2° |
| N26 | C22 | C24 | H8 | 176.7° | 67.6° |
| C21 | C23 | O30 | H5 | 120.3° | 119.9° |
| C21 | C23 | O30 | H6 | 120.3° | 119.9° |
| C21 | C23 | O30 | C24 | 59.1° | 62.6° |
| C23 | C21 | H1 | H2 | 120.0° | 120.6° |
| C21 | C23 | H5 | H6 | 119.1° | 120.1° |
| C22 | C24 | O30 | C23 | 59.3° | 62.6° |
| C22 | C24 | O30 | H7 | 120.3° | 120.0° |
| C22 | C24 | O30 | H8 | 120.3° | 119.9° |
| C24 | C22 | H3 | H4 | 120.2° | 120.5° |
| C22 | C24 | H7 | H8 | 119.1° | 120.1° |
| O30 | C23 | C21 | H1 | 63.8° | 67.4° |
| O30 | C23 | C21 | H2 | 176.2° | 172.1° |
| O30 | C23 | H5 | H6 | 119.1° | 120.2° |
| C23 | O30 | C24 | H7 | 60.9° | 177.5° |
| C23 | O30 | C24 | H8 | 179.6° | 57.3° |
| O30 | C24 | C22 | H3 | 176.4° | 172.0° |
| O30 | C24 | C22 | H4 | 63.5° | 67.5° |
| C24 | O30 | C23 | H5 | 179.4° | 57.3° |
| C24 | O30 | C23 | H6 | 61.2° | 177.5° |
| O30 | C24 | H7 | H8 | 119.1° | 120.2° |
| H1 | C21 | C23 | H5 | 56.5° | 172.6° |
| H1 | C21 | C23 | H6 | 175.9° | 52.5° |
| H2 | C21 | C23 | H5 | 63.5° | 52.1° |
| H2 | C21 | C23 | H6 | 55.9° | 68.0° |
| H3 | C22 | C24 | H7 | 56.1° | 68.0° |
| H3 | C22 | C24 | H8 | 63.3° | 52.1° |
| H4 | C22 | C24 | H7 | 176.3° | 52.5° |
| H4 | C22 | C24 | H8 | 56.8° | 172.6° |
| H9 | C1 | C4 | H12 | 0.3° | 0.1° |
| H10 | C2 | C3 | H11 | 0.2° | 0.1° |
