0RK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C35 | O33 | sing | 1.43Å | 1.44Å | |
| O17 | S1 | doub | 1.42Å | 1.44Å | |
| O33 | C21 | sing | 1.36Å | 1.39Å | |
| C12 | C19 | sing | 1.54Å | 1.54Å | |
| C12 | N2 | sing | 1.46Å | 1.49Å | |
| C21 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.62Å | |
| S1 | N2 | sing | 1.66Å | 1.67Å | |
| S1 | O16 | doub | 1.42Å | 1.44Å | |
| C26 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C6 | sing | 1.51Å | 1.51Å | |
| C3 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| N2 | C4 | sing | 1.40Å | 1.44Å | |
| C31 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C27 | CL2 | sing | 1.74Å | 1.80Å | |
| C34 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C7 | sing | 1.48Å | 1.50Å | |
| N15 | C7 | sing | 1.35Å | 1.34Å | |
| N15 | C23 | sing | 1.39Å | 1.35Å | |
| C29 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | O24 | doub | 1.22Å | 1.22Å | |
| C23 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C11 | sing | 1.47Å | 1.52Å | |
| O30 | C11 | doub | 1.22Å | 1.23Å | |
| C10 | CL1 | sing | 1.74Å | 1.80Å | |
| C11 | O25 | sing | 1.35Å | 1.24Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C31 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C35 | H4 | sing | 1.09Å | 1.10Å | |
| C35 | H5 | sing | 1.09Å | 1.10Å | |
| C35 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C34 | H11 | sing | 1.09Å | 1.10Å | |
| C34 | H12 | sing | 1.09Å | 1.10Å | |
| C34 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| N15 | H16 | sing | 0.97Å | 1.00Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| O25 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C35 | O33 | C21 | 122.1° | 117.0° |
| O33 | C35 | H4 | 109.5° | 109.5° |
| O33 | C35 | H5 | 109.5° | 109.5° |
| O33 | C35 | H6 | 109.5° | 109.5° |
| O17 | S1 | C3 | 110.4° | 106.4° |
| O17 | S1 | N2 | 109.4° | 106.4° |
| O17 | S1 | O16 | 108.0° | 123.2° |
| O33 | C21 | C26 | 117.8° | 120.1° |
| O33 | C21 | C3 | 122.7° | 120.0° |
| C19 | C12 | N2 | 105.0° | 105.2° |
| C12 | C19 | C6 | 100.6° | 104.6° |
| C19 | C12 | H7 | 110.6° | 110.2° |
| C19 | C12 | H8 | 110.6° | 110.3° |
| C12 | C19 | H9 | 111.7° | 110.5° |
| C12 | C19 | H10 | 111.7° | 110.4° |
| C12 | N2 | S1 | 119.2° | 125.0° |
| C12 | N2 | C4 | 103.7° | 110.1° |
| N2 | C12 | H7 | 110.6° | 110.3° |
| N2 | C12 | H8 | 110.6° | 110.3° |
| C26 | C21 | C3 | 119.5° | 119.9° |
| C21 | C26 | C31 | 121.0° | 120.0° |
| C21 | C26 | H3 | 119.5° | 120.0° |
| C21 | C3 | S1 | 124.9° | 120.0° |
| C21 | C3 | C14 | 118.7° | 120.0° |
| C3 | S1 | N2 | 111.5° | 107.2° |
| C3 | S1 | O16 | 104.4° | 106.4° |
| S1 | C3 | C14 | 116.4° | 120.0° |
| N2 | S1 | O16 | 113.0° | 106.4° |
| S1 | N2 | C4 | 123.9° | 125.0° |
| C26 | C31 | C27 | 119.5° | 120.1° |
| C26 | C31 | H2 | 120.3° | 120.0° |
| C31 | C26 | H3 | 119.5° | 120.0° |
| C19 | C6 | C4 | 109.6° | 108.5° |
| C19 | C6 | C13 | 128.6° | 130.8° |
| C6 | C19 | H9 | 111.6° | 110.4° |
| C6 | C19 | H10 | 111.6° | 110.4° |
| C3 | C14 | C27 | 121.2° | 120.1° |
| C3 | C14 | H1 | 119.4° | 120.1° |
| N2 | C4 | C6 | 110.7° | 111.7° |
| N2 | C4 | C8 | 129.6° | 129.2° |
| C31 | C27 | C14 | 120.0° | 120.0° |
| C31 | C27 | CL2 | 119.6° | 120.0° |
| C27 | C31 | H2 | 120.2° | 119.9° |
| C14 | C27 | CL2 | 120.4° | 120.0° |
| C27 | C14 | H1 | 119.4° | 119.9° |
| C4 | C6 | C13 | 121.7° | 120.7° |
| C6 | C4 | C8 | 119.6° | 119.2° |
| C6 | C13 | C34 | 124.4° | 119.8° |
| C6 | C13 | C18 | 118.9° | 120.3° |
| C4 | C8 | C9 | 118.8° | 120.2° |
| C4 | C8 | H15 | 120.6° | 119.9° |
| C34 | C13 | C18 | 116.7° | 119.8° |
| C13 | C34 | H11 | 109.5° | 109.5° |
| C13 | C34 | H12 | 109.4° | 109.5° |
| C13 | C34 | H13 | 109.5° | 109.5° |
| C13 | C18 | C9 | 120.1° | 119.7° |
| C13 | C18 | H14 | 120.0° | 120.2° |
| C8 | C9 | C18 | 120.9° | 119.9° |
| C8 | C9 | C7 | 120.3° | 120.0° |
| C9 | C8 | H15 | 120.6° | 119.9° |
| C18 | C9 | C7 | 118.8° | 120.1° |
| C9 | C18 | H14 | 119.9° | 120.1° |
| C9 | C7 | N15 | 113.8° | 120.0° |
| C9 | C7 | O24 | 120.5° | 120.0° |
| C7 | N15 | C23 | 128.8° | 120.0° |
| N15 | C7 | O24 | 125.7° | 120.0° |
| C7 | N15 | H16 | 115.6° | 120.0° |
| N15 | C23 | C29 | 119.5° | 119.9° |
| N15 | C23 | C20 | 120.5° | 119.9° |
| C23 | N15 | H16 | 115.6° | 120.0° |
| C23 | C29 | C22 | 118.9° | 120.1° |
| C29 | C23 | C20 | 120.0° | 120.2° |
| C23 | C29 | H18 | 120.5° | 120.0° |
| C29 | C22 | C5 | 121.8° | 119.9° |
| C22 | C29 | H18 | 120.5° | 119.9° |
| C29 | C22 | H19 | 119.1° | 120.0° |
| C23 | C20 | C10 | 121.0° | 120.1° |
| C23 | C20 | H17 | 119.5° | 120.0° |
| C22 | C5 | C10 | 118.6° | 119.8° |
| C22 | C5 | C11 | 117.9° | 120.1° |
| C5 | C22 | H19 | 119.1° | 120.0° |
| C20 | C10 | C5 | 119.6° | 119.9° |
| C20 | C10 | CL1 | 116.1° | 120.1° |
| C10 | C20 | H17 | 119.5° | 119.9° |
| C10 | C5 | C11 | 123.5° | 120.1° |
| C5 | C10 | CL1 | 124.3° | 120.0° |
| C5 | C11 | O30 | 118.5° | 120.0° |
| C5 | C11 | O25 | 125.0° | 120.0° |
| O30 | C11 | O25 | 116.5° | 120.0° |
| C11 | O25 | H20 | 109.5° | 117.0° |
| H4 | C35 | H5 | 109.5° | 109.4° |
| H4 | C35 | H6 | 109.4° | 109.5° |
| H5 | C35 | H6 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.4° | 110.4° |
| H9 | C19 | H10 | 109.4° | 110.5° |
| H11 | C34 | H12 | 109.5° | 109.4° |
| H11 | C34 | H13 | 109.4° | 109.5° |
| H12 | C34 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C35 | O33 | C21 | C26 | 13.0° | 0.0° |
| C35 | O33 | C21 | C3 | 166.8° | 179.8° |
| O33 | C35 | H4 | H5 | 120.0° | 120.0° |
| O33 | C35 | H4 | H6 | 120.0° | 120.1° |
| O33 | C35 | H5 | H6 | 120.0° | 120.0° |
| O17 | S1 | N2 | C12 | 14.0° | 23.9° |
| O17 | S1 | C3 | C21 | 56.2° | 178.5° |
| O17 | S1 | C3 | N2 | 121.9° | 113.5° |
| O17 | S1 | C3 | O16 | 115.8° | 132.9° |
| O17 | S1 | N2 | O16 | 120.4° | 132.9° |
| O17 | S1 | C3 | C14 | 124.2° | 1.7° |
| O17 | S1 | N2 | C4 | 120.8° | 156.4° |
| O33 | C21 | C26 | C3 | 179.8° | 179.8° |
| O33 | C21 | C3 | S1 | 0.3° | 0.2° |
| O33 | C21 | C26 | C31 | 179.8° | 180.0° |
| O33 | C21 | C3 | C14 | 179.8° | 180.0° |
| O33 | C21 | C26 | H3 | 0.2° | 0.1° |
| C21 | O33 | C35 | H4 | 180.0° | 180.0° |
| C21 | O33 | C35 | H5 | 60.0° | 60.1° |
| C21 | O33 | C35 | H6 | 60.0° | 60.0° |
| C19 | C12 | N2 | H7 | 119.3° | 118.9° |
| C19 | C12 | N2 | H8 | 119.3° | 118.9° |
| C19 | C12 | N2 | S1 | 174.7° | 180.0° |
| C12 | C19 | C6 | H9 | 118.6° | 118.8° |
| C12 | C19 | C6 | H10 | 118.6° | 118.8° |
| C19 | C12 | N2 | C4 | 32.0° | 0.3° |
| C12 | C19 | C6 | C4 | 15.7° | 0.2° |
| C12 | C19 | C6 | C13 | 163.0° | 179.9° |
| C19 | C12 | H7 | H8 | 122.1° | 122.1° |
| C12 | C19 | H9 | H10 | 124.2° | 122.5° |
| C12 | N2 | S1 | C3 | 108.4° | 89.7° |
| C12 | N2 | S1 | C4 | 134.8° | 179.7° |
| C12 | N2 | S1 | O16 | 134.4° | 156.8° |
| N2 | C12 | C19 | C6 | 28.9° | 0.0° |
| C12 | N2 | C4 | C6 | 22.7° | 0.4° |
| C12 | N2 | C4 | C8 | 162.4° | 179.7° |
| N2 | C12 | H7 | H8 | 122.0° | 122.2° |
| N2 | C12 | C19 | H9 | 89.7° | 118.7° |
| N2 | C12 | C19 | H10 | 147.4° | 118.7° |
| C26 | C21 | C3 | S1 | 179.9° | 180.0° |
| C21 | C26 | C31 | H3 | 180.0° | 180.0° |
| C26 | C21 | C3 | C14 | 0.3° | 0.2° |
| C21 | C26 | C31 | C27 | 0.3° | 0.0° |
| C21 | C26 | C31 | H2 | 179.7° | 180.0° |
| C21 | C3 | S1 | C14 | 179.6° | 179.8° |
| C21 | C3 | S1 | N2 | 65.7° | 65.0° |
| C21 | C3 | S1 | O16 | 172.0° | 48.6° |
| C3 | C21 | C26 | C31 | 0.4° | 0.2° |
| C21 | C3 | C14 | C27 | 0.2° | 0.0° |
| C21 | C3 | C14 | H1 | 179.8° | 180.0° |
| C3 | C21 | C26 | H3 | 179.6° | 179.7° |
| C3 | S1 | N2 | O16 | 117.2° | 113.6° |
| C3 | S1 | N2 | C4 | 116.8° | 90.0° |
| S1 | C3 | C14 | C27 | 179.8° | 179.8° |
| S1 | C3 | C14 | H1 | 0.2° | 0.2° |
| N2 | S1 | C3 | C14 | 113.9° | 115.2° |
| S1 | N2 | C4 | C6 | 163.1° | 179.8° |
| S1 | N2 | C4 | C8 | 22.0° | 0.0° |
| S1 | N2 | C12 | H7 | 55.3° | 61.1° |
| S1 | N2 | C12 | H8 | 66.0° | 61.1° |
| O16 | S1 | C3 | C14 | 8.4° | 131.2° |
| O16 | S1 | N2 | C4 | 0.4° | 23.5° |
| C26 | C31 | C27 | H2 | 180.0° | 180.0° |
| C26 | C31 | C27 | C14 | 0.2° | 0.2° |
| C26 | C31 | C27 | CL2 | 179.8° | 180.0° |
| C19 | C6 | C4 | N2 | 3.9° | 0.4° |
| C19 | C6 | C4 | C13 | 178.9° | 179.7° |
| C19 | C6 | C4 | C8 | 179.4° | 179.7° |
| C19 | C6 | C13 | C34 | 0.0° | 0.0° |
| C19 | C6 | C13 | C18 | 179.4° | 180.0° |
| C6 | C19 | C12 | H7 | 90.4° | 118.9° |
| C6 | C19 | C12 | H8 | 148.2° | 119.0° |
| C6 | C19 | H9 | H10 | 124.1° | 122.4° |
| C3 | C14 | C27 | C31 | 0.1° | 0.2° |
| C3 | C14 | C27 | H1 | 180.0° | 180.0° |
| C3 | C14 | C27 | CL2 | 179.9° | 180.0° |
| N2 | C4 | C6 | C8 | 175.5° | 179.9° |
| N2 | C4 | C6 | C13 | 177.2° | 179.8° |
| N2 | C4 | C8 | C9 | 175.9° | 179.2° |
| C4 | N2 | C12 | H7 | 87.3° | 119.1° |
| C4 | N2 | C12 | H8 | 151.3° | 118.7° |
| N2 | C4 | C8 | H15 | 4.1° | 0.0° |
| C31 | C27 | C14 | CL2 | 180.0° | 179.8° |
| C31 | C27 | C14 | H1 | 179.9° | 179.8° |
| C27 | C31 | C26 | H3 | 179.7° | 179.9° |
| C14 | C27 | C31 | H2 | 179.8° | 179.8° |
| C4 | C6 | C13 | C34 | 178.7° | 179.7° |
| C4 | C6 | C13 | C18 | 0.8° | 0.3° |
| C6 | C4 | C8 | C9 | 1.4° | 0.6° |
| C4 | C6 | C19 | H9 | 102.8° | 119.0° |
| C4 | C6 | C19 | H10 | 134.3° | 118.5° |
| C6 | C4 | C8 | H15 | 178.6° | 179.8° |
| C13 | C6 | C4 | C8 | 1.7° | 0.0° |
| C6 | C13 | C34 | C18 | 179.5° | 180.0° |
| C6 | C13 | C18 | C9 | 0.5° | 0.0° |
| C13 | C6 | C19 | H9 | 78.4° | 61.2° |
| C13 | C6 | C19 | H10 | 44.4° | 61.2° |
| C6 | C13 | C34 | H11 | 89.7° | 90.0° |
| C6 | C13 | C34 | H12 | 150.3° | 150.0° |
| C6 | C13 | C34 | H13 | 30.3° | 29.9° |
| C6 | C13 | C18 | H14 | 179.5° | 180.0° |
| C4 | C8 | C9 | H15 | 180.0° | 179.2° |
| C4 | C8 | C9 | C18 | 0.1° | 0.9° |
| C4 | C8 | C9 | C7 | 178.1° | 179.7° |
| CL2 | C27 | C14 | H1 | 0.1° | 0.0° |
| CL2 | C27 | C31 | H2 | 0.2° | 0.0° |
| C34 | C13 | C18 | C9 | 180.0° | 180.0° |
| C13 | C34 | H11 | H12 | 120.0° | 120.0° |
| C13 | C34 | H11 | H13 | 120.0° | 120.0° |
| C13 | C34 | H12 | H13 | 120.0° | 120.0° |
| C34 | C13 | C18 | H14 | 0.0° | 0.0° |
| C13 | C18 | C9 | C8 | 0.8° | 0.6° |
| C13 | C18 | C9 | H14 | 180.0° | 180.0° |
| C13 | C18 | C9 | C7 | 179.0° | 180.0° |
| C18 | C13 | C34 | H11 | 89.8° | 90.0° |
| C18 | C13 | C34 | H12 | 30.2° | 30.0° |
| C18 | C13 | C34 | H13 | 150.2° | 150.0° |
| C8 | C9 | C18 | C7 | 178.2° | 179.3° |
| C8 | C9 | C7 | N15 | 60.7° | 179.4° |
| C8 | C9 | C7 | O24 | 119.9° | 0.7° |
| C8 | C9 | C18 | H14 | 179.2° | 179.4° |
| C18 | C9 | C7 | N15 | 117.5° | 0.1° |
| C18 | C9 | C7 | O24 | 61.9° | 179.9° |
| C18 | C9 | C8 | H15 | 179.9° | 179.9° |
| C9 | C7 | N15 | O24 | 179.4° | 179.9° |
| C9 | C7 | N15 | C23 | 170.8° | 174.7° |
| C7 | C9 | C18 | H14 | 0.9° | 0.0° |
| C7 | C9 | C8 | H15 | 1.9° | 0.5° |
| C9 | C7 | N15 | H16 | 9.2° | 5.2° |
| C7 | N15 | C23 | H16 | 180.0° | 179.9° |
| C7 | N15 | C23 | C29 | 141.4° | 146.2° |
| C7 | N15 | C23 | C20 | 40.7° | 33.5° |
| N15 | C23 | C29 | C20 | 177.9° | 179.7° |
| N15 | C23 | C29 | C22 | 179.3° | 179.9° |
| C23 | N15 | C7 | O24 | 8.6° | 5.4° |
| N15 | C23 | C20 | C10 | 179.3° | 180.0° |
| N15 | C23 | C20 | H17 | 0.7° | 0.1° |
| N15 | C23 | C29 | H18 | 0.7° | 0.0° |
| C23 | C29 | C22 | H18 | 180.0° | 179.9° |
| C23 | C29 | C22 | C5 | 0.9° | 0.1° |
| C29 | C23 | C20 | C10 | 1.5° | 0.3° |
| C29 | C23 | N15 | H16 | 38.6° | 33.9° |
| C29 | C23 | C20 | H17 | 178.5° | 179.8° |
| C23 | C29 | C22 | H19 | 179.1° | 180.0° |
| C22 | C29 | C23 | C20 | 1.4° | 0.2° |
| C29 | C22 | C5 | H19 | 180.0° | 180.0° |
| C29 | C22 | C5 | C10 | 0.3° | 0.3° |
| C29 | C22 | C5 | C11 | 180.0° | 180.0° |
| O24 | C7 | N15 | H16 | 171.4° | 174.7° |
| C23 | C20 | C10 | H17 | 180.0° | 179.9° |
| C23 | C20 | C10 | C5 | 0.9° | 0.1° |
| C23 | C20 | C10 | CL1 | 179.7° | 180.0° |
| C20 | C23 | N15 | H16 | 139.3° | 146.4° |
| C20 | C23 | C29 | H18 | 178.6° | 179.6° |
| C22 | C5 | C10 | C20 | 0.3° | 0.2° |
| C22 | C5 | C10 | C11 | 179.7° | 179.7° |
| C22 | C5 | C11 | O30 | 1.0° | 180.0° |
| C22 | C5 | C10 | CL1 | 179.6° | 179.7° |
| C22 | C5 | C11 | O25 | 179.4° | 0.0° |
| C5 | C22 | C29 | H18 | 179.2° | 180.0° |
| C20 | C10 | C5 | CL1 | 179.4° | 179.9° |
| C20 | C10 | C5 | C11 | 180.0° | 179.9° |
| C10 | C5 | C11 | O30 | 178.7° | 0.3° |
| C10 | C5 | C11 | O25 | 0.9° | 179.7° |
| C5 | C10 | C20 | H17 | 179.1° | 180.0° |
| C10 | C5 | C22 | H19 | 179.7° | 179.7° |
| C5 | C11 | O30 | O25 | 179.7° | 180.0° |
| C11 | C5 | C10 | CL1 | 0.7° | 0.0° |
| C11 | C5 | C22 | H19 | 0.0° | 0.0° |
| C5 | C11 | O25 | H20 | 179.7° | 180.0° |
| O30 | C11 | O25 | H20 | 0.0° | 0.0° |
| CL1 | C10 | C20 | H17 | 0.3° | 0.1° |
| H2 | C31 | C26 | H3 | 0.3° | 0.0° |
| H4 | C35 | H5 | H6 | 120.0° | 120.0° |
| H7 | C12 | C19 | H9 | 151.0° | 0.2° |
| H7 | C12 | C19 | H10 | 28.1° | 122.3° |
| H8 | C12 | C19 | H9 | 29.6° | 122.3° |
| H8 | C12 | C19 | H10 | 93.3° | 0.2° |
| H11 | C34 | H12 | H13 | 120.0° | 119.9° |
| H18 | C29 | C22 | H19 | 0.8° | 0.1° |
