OJW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C19 | sing | 1.35Å | 1.34Å | |
| O3 | C19 | sing | 1.34Å | 1.36Å | Aromatic |
| O3 | C16 | sing | 1.35Å | 1.36Å | Aromatic |
| C19 | C18 | doub | 1.35Å | 1.34Å | Aromatic |
| S1 | C12 | sing | 1.76Å | 1.74Å | Aromatic |
| S1 | C15 | sing | 1.75Å | 1.74Å | Aromatic |
| N4 | C12 | doub | 1.34Å | 1.33Å | Aromatic |
| N4 | C11 | sing | 1.31Å | 1.32Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.47Å | 1.43Å | |
| C16 | C17 | doub | 1.36Å | 1.33Å | Aromatic |
| C18 | C17 | sing | 1.41Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| C11 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.46Å | 1.45Å | Aromatic |
| C13 | C10 | doub | 1.42Å | 1.39Å | Aromatic |
| C14 | C20 | sing | 1.48Å | 1.47Å | |
| N3 | C10 | sing | 1.32Å | 1.32Å | Aromatic |
| C10 | O2 | sing | 1.35Å | 1.35Å | |
| C21 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C33 | sing | 1.40Å | 1.39Å | Aromatic |
| CL1 | C23 | sing | 1.74Å | 1.73Å | |
| C3 | C2 | sing | 1.40Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.37Å | Aromatic |
| C2 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| O2 | C9 | sing | 1.43Å | 1.45Å | |
| C37 | C38 | doub | 1.38Å | 1.38Å | Aromatic |
| C37 | C36 | sing | 1.38Å | 1.37Å | Aromatic |
| C38 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C4 | N1 | sing | 1.35Å | 1.36Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C5 | O1 | sing | 1.43Å | 1.43Å | |
| C36 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
| C33 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| C6 | O1 | sing | 1.36Å | 1.38Å | |
| C6 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C34 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C35 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C32 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | O4 | sing | 1.36Å | 1.37Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| O6 | C34 | doub | 1.21Å | 1.25Å | |
| C34 | O5 | sing | 1.34Å | 1.25Å | |
| C30 | C31 | sing | 1.53Å | 1.51Å | |
| C30 | N6 | sing | 1.47Å | 1.46Å | |
| O4 | C25 | sing | 1.43Å | 1.43Å | |
| C29 | N6 | sing | 1.47Å | 1.47Å | |
| C31 | N5 | sing | 1.47Å | 1.47Å | |
| N6 | C28 | sing | 1.47Å | 1.46Å | |
| C25 | C26 | sing | 1.53Å | 1.50Å | |
| N5 | C26 | sing | 1.47Å | 1.47Å | |
| N5 | C27 | sing | 1.47Å | 1.48Å | |
| C28 | C27 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å | |
| C28 | H25 | sing | 1.09Å | 1.10Å | |
| C29 | H27 | sing | 1.09Å | 1.10Å | |
| C29 | H28 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| C31 | H33 | sing | 1.09Å | 1.10Å | |
| C32 | H34 | sing | 1.08Å | 1.08Å | |
| C33 | H35 | sing | 1.08Å | 1.08Å | |
| O5 | H36 | sing | 0.97Å | 0.95Å | |
| C35 | H37 | sing | 1.08Å | 1.08Å | |
| C36 | H38 | sing | 1.08Å | 1.08Å | |
| C37 | H39 | sing | 1.08Å | 1.08Å | |
| C38 | H40 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C19 | O3 | 120.8° | 125.6° |
| F1 | C19 | C18 | 129.5° | 125.7° |
| C19 | O3 | C16 | 106.4° | 109.4° |
| O3 | C19 | C18 | 109.7° | 108.7° |
| O3 | C16 | C15 | 115.7° | 125.9° |
| O3 | C16 | C17 | 110.7° | 108.1° |
| C19 | C18 | C17 | 107.0° | 107.1° |
| C19 | C18 | H13 | 126.5° | 126.4° |
| C12 | S1 | C15 | 89.3° | 92.6° |
| S1 | C12 | N4 | 123.3° | 130.8° |
| S1 | C12 | C13 | 115.3° | 110.3° |
| S1 | C15 | C16 | 116.9° | 124.5° |
| S1 | C15 | C14 | 113.5° | 111.0° |
| C12 | N4 | C11 | 117.1° | 121.1° |
| N4 | C12 | C13 | 121.3° | 119.0° |
| N4 | C11 | N3 | 125.3° | 122.1° |
| N4 | C11 | H11 | 117.4° | 119.0° |
| C12 | C13 | C14 | 109.8° | 112.3° |
| C12 | C13 | C10 | 117.7° | 117.6° |
| C15 | C16 | C17 | 133.6° | 126.0° |
| C16 | C15 | C14 | 129.4° | 124.5° |
| C16 | C17 | C18 | 106.2° | 106.7° |
| C16 | C17 | H12 | 126.9° | 126.6° |
| C18 | C17 | H12 | 126.9° | 126.7° |
| C17 | C18 | H13 | 126.5° | 126.5° |
| C15 | C14 | C13 | 112.0° | 113.9° |
| C15 | C14 | C20 | 121.3° | 123.1° |
| C22 | C21 | C20 | 120.1° | 120.0° |
| C22 | C21 | C23 | 120.9° | 120.0° |
| C21 | C22 | H14 | 109.5° | 109.4° |
| C21 | C22 | H15 | 109.4° | 109.5° |
| C21 | C22 | H16 | 109.5° | 109.5° |
| C11 | N3 | C10 | 118.0° | 121.2° |
| N3 | C11 | H11 | 117.4° | 118.9° |
| C14 | C13 | C10 | 132.5° | 130.1° |
| C13 | C14 | C20 | 126.6° | 123.1° |
| C13 | C10 | N3 | 120.6° | 119.0° |
| C13 | C10 | O2 | 120.0° | 120.4° |
| C14 | C20 | C21 | 119.7° | 120.1° |
| C14 | C20 | C33 | 120.2° | 120.1° |
| N3 | C10 | O2 | 119.4° | 120.5° |
| C10 | O2 | C9 | 116.2° | 117.0° |
| C20 | C21 | C23 | 119.0° | 119.9° |
| C21 | C20 | C33 | 119.6° | 119.8° |
| C21 | C23 | CL1 | 118.5° | 120.0° |
| C21 | C23 | C24 | 121.7° | 120.1° |
| C20 | C33 | C32 | 120.7° | 119.9° |
| C20 | C33 | H35 | 119.7° | 120.0° |
| CL1 | C23 | C24 | 119.7° | 119.9° |
| C2 | C3 | C4 | 107.2° | 107.9° |
| C3 | C2 | N2 | 110.7° | 108.2° |
| C3 | C2 | H4 | 124.6° | 125.9° |
| C2 | C3 | H5 | 126.4° | 126.1° |
| C3 | C4 | C5 | 129.9° | 126.1° |
| C3 | C4 | N1 | 106.0° | 107.7° |
| C4 | C3 | H5 | 126.4° | 126.0° |
| C2 | N2 | N1 | 105.2° | 108.2° |
| N2 | C2 | H4 | 124.7° | 125.9° |
| C23 | C24 | C32 | 118.2° | 120.2° |
| C23 | C24 | O4 | 117.8° | 120.0° |
| O2 | C9 | C34 | 111.1° | 109.5° |
| O2 | C9 | C8 | 111.1° | 109.5° |
| O2 | C9 | H10 | 109.3° | 109.5° |
| C38 | C37 | C36 | 120.6° | 120.0° |
| C37 | C38 | C6 | 119.9° | 119.9° |
| C38 | C37 | H39 | 119.7° | 120.0° |
| C37 | C38 | H40 | 120.0° | 120.0° |
| C37 | C36 | C35 | 119.7° | 120.1° |
| C37 | C36 | H38 | 120.2° | 119.9° |
| C36 | C37 | H39 | 119.7° | 120.0° |
| C38 | C6 | O1 | 118.8° | 120.1° |
| C38 | C6 | C7 | 120.5° | 119.9° |
| C6 | C38 | H40 | 120.0° | 120.1° |
| C5 | C4 | N1 | 124.1° | 126.1° |
| C4 | C5 | O1 | 110.5° | 109.4° |
| C4 | C5 | H6 | 109.2° | 109.4° |
| C4 | C5 | H7 | 109.2° | 109.5° |
| C4 | N1 | N2 | 110.9° | 107.9° |
| C4 | N1 | C1 | 129.1° | 126.0° |
| N2 | N1 | C1 | 120.0° | 126.1° |
| C5 | O1 | C6 | 120.8° | 117.0° |
| O1 | C5 | H6 | 109.2° | 109.5° |
| O1 | C5 | H7 | 109.2° | 109.5° |
| C36 | C35 | C7 | 121.4° | 120.1° |
| C36 | C35 | H37 | 119.3° | 120.0° |
| C35 | C36 | H38 | 120.1° | 120.0° |
| C33 | C32 | C24 | 120.6° | 120.1° |
| C33 | C32 | H34 | 119.7° | 119.9° |
| C32 | C33 | H35 | 119.6° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| O1 | C6 | C7 | 120.4° | 120.0° |
| C6 | C7 | C35 | 117.9° | 119.9° |
| C6 | C7 | C8 | 124.3° | 120.0° |
| C34 | C9 | C8 | 108.6° | 109.4° |
| C9 | C34 | O6 | 120.4° | 120.0° |
| C9 | C34 | O5 | 116.4° | 120.0° |
| C34 | C9 | H10 | 108.4° | 109.5° |
| C9 | C8 | C7 | 110.8° | 109.5° |
| C9 | C8 | H8 | 109.2° | 109.5° |
| C9 | C8 | H9 | 109.2° | 109.5° |
| C8 | C9 | H10 | 108.3° | 109.5° |
| C35 | C7 | C8 | 117.8° | 120.0° |
| C7 | C35 | H37 | 119.3° | 120.0° |
| C32 | C24 | O4 | 124.0° | 119.9° |
| C24 | C32 | H34 | 119.7° | 120.0° |
| C24 | O4 | C25 | 117.7° | 117.0° |
| C7 | C8 | H8 | 109.1° | 109.4° |
| C7 | C8 | H9 | 109.1° | 109.5° |
| O6 | C34 | O5 | 123.2° | 120.0° |
| C34 | O5 | H36 | 109.5° | 117.0° |
| C31 | C30 | N6 | 110.7° | 109.4° |
| C30 | C31 | N5 | 111.1° | 109.4° |
| C31 | C30 | H30 | 109.2° | 109.5° |
| C31 | C30 | H31 | 109.2° | 109.5° |
| C30 | C31 | H32 | 109.0° | 109.5° |
| C30 | C31 | H33 | 109.0° | 109.5° |
| C30 | N6 | C29 | 111.3° | 111.0° |
| C30 | N6 | C28 | 108.7° | 110.9° |
| N6 | C30 | H30 | 109.2° | 109.5° |
| N6 | C30 | H31 | 109.2° | 109.5° |
| O4 | C25 | C26 | 108.4° | 109.5° |
| O4 | C25 | H17 | 109.7° | 109.5° |
| O4 | C25 | H18 | 109.7° | 109.4° |
| C29 | N6 | C28 | 111.7° | 111.0° |
| N6 | C29 | H27 | 109.5° | 109.4° |
| N6 | C29 | H28 | 109.5° | 109.5° |
| N6 | C29 | H29 | 109.5° | 109.5° |
| C31 | N5 | C26 | 110.5° | 111.0° |
| C31 | N5 | C27 | 109.0° | 110.9° |
| N5 | C31 | H32 | 109.1° | 109.5° |
| N5 | C31 | H33 | 109.1° | 109.5° |
| N6 | C28 | C27 | 111.0° | 109.4° |
| N6 | C28 | H24 | 109.1° | 109.5° |
| N6 | C28 | H25 | 109.1° | 109.5° |
| C25 | C26 | N5 | 114.1° | 109.5° |
| C26 | C25 | H17 | 109.7° | 109.5° |
| C26 | C25 | H18 | 109.8° | 109.4° |
| C25 | C26 | H19 | 108.3° | 109.5° |
| C25 | C26 | H20 | 108.3° | 109.5° |
| C26 | N5 | C27 | 110.7° | 111.0° |
| N5 | C26 | H19 | 108.3° | 109.5° |
| N5 | C26 | H20 | 108.3° | 109.5° |
| N5 | C27 | C28 | 112.0° | 109.4° |
| N5 | C27 | H22 | 108.8° | 109.5° |
| N5 | C27 | H23 | 108.8° | 109.5° |
| C28 | C27 | H22 | 108.8° | 109.5° |
| C28 | C27 | H23 | 108.9° | 109.5° |
| C27 | C28 | H24 | 109.1° | 109.5° |
| C27 | C28 | H25 | 109.1° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.4° | 109.5° |
| H8 | C8 | H9 | 109.4° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.4° |
| H14 | C22 | H16 | 109.5° | 109.5° |
| H15 | C22 | H16 | 109.5° | 109.5° |
| H17 | C25 | H18 | 109.5° | 109.5° |
| H19 | C26 | H20 | 109.4° | 109.4° |
| H22 | C27 | H23 | 109.5° | 109.4° |
| H24 | C28 | H25 | 109.5° | 109.5° |
| H27 | C29 | H28 | 109.4° | 109.4° |
| H27 | C29 | H29 | 109.5° | 109.5° |
| H28 | C29 | H29 | 109.5° | 109.5° |
| H30 | C30 | H31 | 109.4° | 109.5° |
| H32 | C31 | H33 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C19 | O3 | C18 | 179.6° | 179.7° |
| F1 | C19 | O3 | C16 | 178.8° | 179.9° |
| F1 | C19 | C18 | C17 | 179.2° | 180.0° |
| F1 | C19 | C18 | H13 | 0.9° | 0.0° |
| C19 | O3 | C16 | C15 | 178.7° | 179.8° |
| C19 | O3 | C16 | C17 | 0.9° | 0.4° |
| O3 | C19 | C18 | C17 | 0.4° | 0.3° |
| O3 | C19 | C18 | H13 | 179.5° | 179.7° |
| C16 | O3 | C19 | C18 | 0.8° | 0.4° |
| O3 | C16 | C15 | S1 | 17.1° | 179.4° |
| O3 | C16 | C15 | C17 | 177.2° | 179.7° |
| O3 | C16 | C17 | C18 | 0.6° | 0.3° |
| O3 | C16 | C15 | C14 | 168.1° | 0.3° |
| O3 | C16 | C17 | H12 | 179.4° | 179.8° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C19 | C18 | C17 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | H12 | 179.9° | 180.0° |
| S1 | C12 | N4 | C13 | 178.5° | 179.8° |
| S1 | C12 | N4 | C11 | 178.6° | 180.0° |
| C12 | S1 | C15 | C16 | 176.2° | 180.0° |
| C12 | S1 | C15 | C14 | 0.6° | 0.3° |
| S1 | C12 | C13 | C14 | 1.2° | 0.2° |
| S1 | C12 | C13 | C10 | 178.6° | 179.7° |
| C15 | S1 | C12 | N4 | 179.7° | 179.9° |
| C15 | S1 | C12 | C13 | 1.1° | 0.3° |
| S1 | C15 | C16 | C14 | 174.8° | 179.7° |
| S1 | C15 | C16 | C17 | 160.1° | 0.3° |
| S1 | C15 | C14 | C13 | 0.0° | 0.2° |
| S1 | C15 | C14 | C20 | 178.1° | 179.8° |
| C12 | N4 | C11 | N3 | 0.4° | 0.0° |
| N4 | C12 | C13 | C14 | 179.9° | 180.0° |
| N4 | C12 | C13 | C10 | 0.0° | 0.5° |
| C12 | N4 | C11 | H11 | 179.6° | 180.0° |
| C11 | N4 | C12 | C13 | 0.0° | 0.2° |
| N4 | C11 | N3 | H11 | 180.0° | 180.0° |
| N4 | C11 | N3 | C10 | 0.9° | 0.0° |
| C12 | C13 | C14 | C15 | 0.7° | 0.0° |
| C12 | C13 | C14 | C10 | 179.8° | 179.4° |
| C12 | C13 | C14 | C20 | 178.7° | 180.0° |
| C12 | C13 | C10 | N3 | 0.5° | 0.5° |
| C12 | C13 | C10 | O2 | 179.0° | 179.8° |
| C15 | C16 | C17 | C18 | 177.9° | 180.0° |
| C16 | C15 | C14 | C13 | 175.0° | 180.0° |
| C16 | C15 | C14 | C20 | 3.1° | 0.0° |
| C15 | C16 | C17 | H12 | 2.1° | 0.0° |
| C16 | C17 | C18 | H12 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 14.7° | 180.0° |
| C16 | C17 | C18 | H13 | 179.9° | 180.0° |
| C15 | C14 | C13 | C20 | 178.0° | 180.0° |
| C15 | C14 | C13 | C10 | 179.1° | 179.4° |
| C15 | C14 | C20 | C21 | 68.7° | 90.2° |
| C15 | C14 | C20 | C33 | 103.4° | 90.0° |
| C22 | C21 | C20 | C14 | 5.2° | 0.0° |
| C22 | C21 | C20 | C23 | 179.0° | 180.0° |
| C22 | C21 | C20 | C33 | 177.3° | 179.8° |
| C22 | C21 | C23 | CL1 | 1.0° | 0.0° |
| C22 | C21 | C23 | C24 | 179.8° | 180.0° |
| C21 | C22 | H14 | H15 | 120.0° | 120.0° |
| C21 | C22 | H14 | H16 | 120.0° | 120.0° |
| C21 | C22 | H15 | H16 | 120.0° | 120.1° |
| C11 | N3 | C10 | C13 | 0.9° | 0.3° |
| C11 | N3 | C10 | O2 | 178.6° | 179.9° |
| C14 | C13 | C10 | N3 | 179.7° | 179.9° |
| C14 | C13 | C10 | O2 | 0.8° | 0.4° |
| C13 | C14 | C20 | C21 | 113.5° | 89.8° |
| C13 | C14 | C20 | C33 | 74.4° | 90.0° |
| C10 | C13 | C14 | C20 | 1.1° | 0.6° |
| C13 | C10 | N3 | O2 | 179.5° | 179.7° |
| C13 | C10 | O2 | C9 | 169.5° | 179.7° |
| C14 | C20 | C21 | C33 | 172.1° | 179.8° |
| C14 | C20 | C21 | C23 | 175.8° | 180.0° |
| C14 | C20 | C33 | C32 | 177.2° | 179.7° |
| C14 | C20 | C33 | H35 | 2.8° | 0.1° |
| N3 | C10 | O2 | C9 | 10.0° | 0.1° |
| C10 | N3 | C11 | H11 | 179.1° | 180.0° |
| C10 | O2 | C9 | C34 | 67.1° | 90.0° |
| C10 | O2 | C9 | C8 | 171.9° | 150.0° |
| C10 | O2 | C9 | H10 | 52.5° | 30.0° |
| C20 | C21 | C23 | CL1 | 178.0° | 180.0° |
| C20 | C21 | C23 | C24 | 0.8° | 0.0° |
| C21 | C20 | C33 | C32 | 5.1° | 0.5° |
| C20 | C21 | C22 | H14 | 89.5° | 90.0° |
| C20 | C21 | C22 | H15 | 150.5° | 150.0° |
| C20 | C21 | C22 | H16 | 30.5° | 30.0° |
| C21 | C20 | C33 | H35 | 174.9° | 179.7° |
| C23 | C21 | C20 | C33 | 3.7° | 0.3° |
| C21 | C23 | CL1 | C24 | 178.9° | 180.0° |
| C21 | C23 | C24 | C32 | 0.7° | 0.0° |
| C21 | C23 | C24 | O4 | 178.8° | 180.0° |
| C23 | C21 | C22 | H14 | 89.5° | 90.0° |
| C23 | C21 | C22 | H15 | 30.5° | 30.0° |
| C23 | C21 | C22 | H16 | 150.5° | 150.0° |
| C20 | C33 | C32 | H35 | 180.0° | 179.8° |
| C20 | C33 | C32 | C24 | 3.6° | 0.5° |
| C20 | C33 | C32 | H34 | 176.4° | 179.8° |
| CL1 | C23 | C24 | C32 | 179.5° | 180.0° |
| CL1 | C23 | C24 | O4 | 0.0° | 0.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.8° |
| C3 | C2 | N2 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 178.0° | 180.0° |
| C2 | C3 | C4 | N1 | 0.1° | 0.4° |
| C3 | C2 | N2 | N1 | 0.7° | 0.0° |
| C4 | C3 | C2 | N2 | 0.4° | 0.2° |
| C3 | C4 | C5 | N1 | 177.5° | 179.5° |
| C3 | C4 | N1 | N2 | 0.6° | 0.4° |
| C3 | C4 | C5 | O1 | 39.6° | 0.0° |
| C3 | C4 | N1 | C1 | 179.9° | 179.8° |
| C4 | C3 | C2 | H4 | 179.6° | 179.7° |
| C3 | C4 | C5 | H6 | 159.8° | 120.0° |
| C3 | C4 | C5 | H7 | 80.5° | 120.1° |
| C2 | N2 | N1 | C4 | 0.8° | 0.2° |
| C2 | N2 | N1 | C1 | 179.8° | 180.0° |
| N2 | C2 | C3 | H5 | 179.6° | 180.0° |
| C23 | C24 | C32 | C33 | 0.7° | 0.3° |
| C23 | C24 | C32 | O4 | 179.5° | 180.0° |
| C23 | C24 | O4 | C25 | 173.2° | 180.0° |
| C23 | C24 | C32 | H34 | 179.4° | 179.9° |
| O2 | C9 | C34 | C8 | 122.4° | 120.0° |
| O2 | C9 | C34 | H10 | 120.1° | 120.0° |
| O2 | C9 | C8 | H10 | 120.1° | 120.0° |
| O2 | C9 | C8 | C7 | 41.9° | 65.0° |
| O2 | C9 | C34 | O6 | 0.9° | 5.0° |
| O2 | C9 | C34 | O5 | 178.2° | 175.0° |
| O2 | C9 | C8 | H8 | 162.1° | 55.0° |
| O2 | C9 | C8 | H9 | 78.3° | 175.0° |
| C38 | C37 | C36 | H39 | 180.0° | 179.3° |
| C37 | C38 | C6 | H40 | 180.0° | 179.4° |
| C38 | C37 | C36 | C35 | 0.5° | 0.3° |
| C37 | C38 | C6 | O1 | 176.7° | 179.7° |
| C37 | C38 | C6 | C7 | 3.0° | 0.6° |
| C38 | C37 | C36 | H38 | 179.5° | 179.7° |
| C36 | C37 | C38 | C6 | 0.9° | 0.6° |
| C37 | C36 | C35 | H38 | 180.0° | 180.0° |
| C37 | C36 | C35 | C7 | 0.2° | 0.0° |
| C37 | C36 | C35 | H37 | 179.8° | 180.0° |
| C36 | C37 | C38 | H40 | 179.1° | 180.0° |
| C38 | C6 | O1 | C5 | 136.4° | 0.3° |
| C38 | C6 | O1 | C7 | 173.7° | 179.8° |
| C38 | C6 | C7 | C35 | 3.6° | 0.2° |
| C38 | C6 | C7 | C8 | 179.9° | 179.7° |
| C6 | C38 | C37 | H39 | 179.1° | 179.9° |
| C5 | C4 | N1 | N2 | 178.6° | 180.0° |
| C4 | C5 | O1 | H6 | 120.2° | 119.9° |
| C4 | C5 | O1 | H7 | 120.2° | 120.0° |
| C5 | C4 | N1 | C1 | 2.0° | 0.3° |
| C4 | C5 | O1 | C6 | 165.4° | 180.0° |
| C5 | C4 | C3 | H5 | 2.0° | 0.3° |
| C4 | C5 | H6 | H7 | 119.5° | 120.0° |
| C4 | N1 | N2 | C1 | 179.4° | 179.8° |
| N1 | C4 | C5 | O1 | 142.8° | 179.5° |
| C4 | N1 | C1 | H1 | 179.3° | 90.3° |
| C4 | N1 | C1 | H2 | 60.7° | 29.7° |
| C4 | N1 | C1 | H3 | 59.3° | 149.7° |
| N1 | C4 | C3 | H5 | 179.9° | 179.9° |
| N1 | C4 | C5 | H6 | 22.6° | 60.5° |
| N1 | C4 | C5 | H7 | 97.0° | 59.5° |
| N2 | N1 | C1 | H1 | 0.0° | 90.0° |
| N2 | N1 | C1 | H2 | 120.0° | 150.0° |
| N2 | N1 | C1 | H3 | 120.0° | 30.0° |
| N1 | N2 | C2 | H4 | 179.3° | 180.0° |
| C5 | O1 | C6 | C7 | 49.9° | 179.9° |
| O1 | C5 | H6 | H7 | 119.5° | 120.1° |
| C36 | C35 | C7 | C6 | 2.2° | 0.1° |
| C36 | C35 | C7 | H37 | 180.0° | 180.0° |
| C36 | C35 | C7 | C8 | 178.7° | 180.0° |
| C35 | C36 | C37 | H39 | 179.5° | 179.7° |
| C33 | C32 | C24 | H34 | 180.0° | 179.7° |
| C33 | C32 | C24 | O4 | 179.9° | 179.8° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 119.9° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C6 | C7 | C35 | 177.2° | 180.0° |
| O1 | C6 | C7 | C8 | 6.5° | 0.1° |
| C6 | O1 | C5 | H6 | 74.4° | 60.0° |
| C6 | O1 | C5 | H7 | 45.2° | 60.0° |
| O1 | C6 | C38 | H40 | 3.3° | 0.3° |
| C6 | C7 | C8 | C9 | 91.3° | 85.0° |
| C6 | C7 | C35 | C8 | 176.5° | 179.9° |
| C6 | C7 | C8 | H8 | 28.9° | 155.0° |
| C6 | C7 | C8 | H9 | 148.5° | 35.0° |
| C6 | C7 | C35 | H37 | 177.8° | 180.0° |
| C7 | C6 | C38 | H40 | 176.9° | 180.0° |
| C34 | C9 | C8 | H10 | 117.5° | 120.0° |
| C34 | C9 | C8 | C7 | 164.4° | 175.0° |
| C9 | C34 | O6 | O5 | 179.0° | 179.9° |
| C34 | C9 | C8 | H8 | 75.4° | 65.0° |
| C34 | C9 | C8 | H9 | 44.1° | 55.0° |
| C9 | C34 | O5 | H36 | 179.1° | 180.0° |
| C9 | C8 | C7 | C35 | 85.0° | 94.9° |
| C9 | C8 | C7 | H8 | 120.2° | 120.0° |
| C9 | C8 | C7 | H9 | 120.2° | 120.0° |
| C8 | C9 | C34 | O6 | 121.6° | 115.0° |
| C8 | C9 | C34 | O5 | 59.4° | 65.0° |
| C9 | C8 | H8 | H9 | 119.4° | 120.0° |
| C35 | C7 | C8 | H8 | 154.8° | 25.1° |
| C35 | C7 | C8 | H9 | 35.3° | 145.1° |
| C7 | C35 | C36 | H38 | 179.8° | 180.0° |
| C32 | C24 | O4 | C25 | 7.4° | 0.1° |
| C24 | C32 | C33 | H35 | 176.4° | 179.7° |
| C24 | O4 | C25 | C26 | 170.6° | 180.0° |
| C24 | O4 | C25 | H17 | 69.5° | 59.9° |
| C24 | O4 | C25 | H18 | 50.8° | 60.1° |
| O4 | C24 | C32 | H34 | 0.1° | 0.1° |
| C7 | C8 | H8 | H9 | 119.4° | 120.0° |
| C7 | C8 | C9 | H10 | 78.1° | 55.0° |
| C8 | C7 | C35 | H37 | 1.3° | 0.1° |
| O6 | C34 | C9 | H10 | 121.0° | 125.0° |
| O6 | C34 | O5 | H36 | 0.0° | 0.0° |
| O5 | C34 | C9 | H10 | 58.1° | 55.0° |
| C31 | C30 | N6 | H30 | 120.2° | 120.0° |
| C31 | C30 | N6 | H31 | 120.2° | 119.9° |
| C31 | C30 | N6 | C29 | 176.7° | 176.8° |
| C30 | C31 | N5 | H32 | 120.2° | 119.9° |
| C30 | C31 | N5 | H33 | 120.2° | 120.0° |
| C31 | C30 | N6 | C28 | 59.9° | 59.3° |
| C30 | C31 | N5 | C26 | 177.7° | 176.8° |
| C30 | C31 | N5 | C27 | 55.8° | 59.3° |
| C31 | C30 | H30 | H31 | 119.4° | 120.0° |
| C30 | C31 | H32 | H33 | 119.2° | 120.0° |
| C30 | N6 | C29 | C28 | 121.7° | 123.8° |
| N6 | C30 | C31 | N5 | 59.9° | 58.4° |
| C30 | N6 | C28 | C27 | 58.3° | 59.3° |
| C30 | N6 | C28 | H24 | 61.9° | 179.3° |
| C30 | N6 | C28 | H25 | 178.6° | 60.7° |
| C30 | N6 | C29 | H27 | 180.0° | 63.8° |
| C30 | N6 | C29 | H28 | 60.0° | 56.2° |
| C30 | N6 | C29 | H29 | 60.0° | 176.2° |
| N6 | C30 | H30 | H31 | 119.5° | 120.1° |
| N6 | C30 | C31 | H32 | 60.4° | 178.3° |
| N6 | C30 | C31 | H33 | 179.8° | 61.6° |
| O4 | C25 | C26 | H17 | 119.8° | 120.1° |
| O4 | C25 | C26 | H18 | 119.8° | 120.0° |
| O4 | C25 | C26 | N5 | 69.9° | 65.0° |
| O4 | C25 | H17 | H18 | 120.5° | 120.0° |
| O4 | C25 | C26 | H19 | 50.8° | 175.0° |
| O4 | C25 | C26 | H20 | 169.4° | 55.0° |
| C29 | N6 | C28 | C27 | 178.5° | 176.8° |
| C29 | N6 | C28 | H24 | 61.3° | 56.8° |
| C29 | N6 | C28 | H25 | 58.2° | 63.2° |
| N6 | C29 | H27 | H28 | 120.0° | 120.0° |
| N6 | C29 | H27 | H29 | 120.0° | 120.0° |
| N6 | C29 | H28 | H29 | 120.0° | 120.1° |
| C29 | N6 | C30 | H30 | 63.1° | 56.8° |
| C29 | N6 | C30 | H31 | 56.5° | 63.3° |
| C31 | N5 | C26 | C25 | 78.8° | 66.2° |
| C31 | N5 | C26 | C27 | 120.9° | 123.8° |
| C31 | N5 | C27 | C28 | 54.6° | 59.3° |
| C31 | N5 | C26 | H19 | 41.9° | 53.8° |
| C31 | N5 | C26 | H20 | 160.5° | 173.8° |
| C31 | N5 | C27 | H22 | 65.8° | 60.6° |
| C31 | N5 | C27 | H23 | 175.0° | 179.4° |
| N5 | C31 | C30 | H30 | 60.3° | 178.4° |
| N5 | C31 | C30 | H31 | 179.9° | 61.5° |
| N5 | C31 | H32 | H33 | 119.3° | 120.1° |
| N6 | C28 | C27 | N5 | 57.0° | 58.4° |
| N6 | C28 | C27 | H24 | 120.2° | 120.0° |
| N6 | C28 | C27 | H25 | 120.2° | 120.0° |
| N6 | C28 | C27 | H22 | 63.3° | 61.6° |
| N6 | C28 | C27 | H23 | 177.4° | 178.4° |
| N6 | C28 | H24 | H25 | 119.3° | 120.1° |
| C28 | N6 | C29 | H27 | 58.3° | 60.0° |
| C28 | N6 | C29 | H28 | 61.7° | 180.0° |
| C28 | N6 | C29 | H29 | 178.3° | 60.0° |
| C28 | N6 | C30 | H30 | 60.3° | 179.3° |
| C28 | N6 | C30 | H31 | 179.9° | 60.6° |
| C25 | C26 | N5 | H19 | 120.7° | 120.0° |
| C25 | C26 | N5 | H20 | 120.7° | 120.0° |
| C25 | C26 | N5 | C27 | 160.4° | 170.0° |
| C26 | C25 | H17 | H18 | 120.5° | 120.0° |
| C25 | C26 | H19 | H20 | 117.9° | 120.0° |
| C26 | N5 | C27 | C28 | 176.4° | 176.8° |
| N5 | C26 | C25 | H17 | 170.3° | 55.0° |
| N5 | C26 | C25 | H18 | 50.0° | 175.0° |
| N5 | C26 | H19 | H20 | 117.9° | 120.0° |
| C26 | N5 | C27 | H22 | 56.0° | 63.2° |
| C26 | N5 | C27 | H23 | 63.2° | 56.8° |
| C26 | N5 | C31 | H32 | 57.5° | 56.9° |
| C26 | N5 | C31 | H33 | 62.1° | 63.2° |
| N5 | C27 | C28 | H22 | 120.4° | 120.0° |
| N5 | C27 | C28 | H23 | 120.4° | 120.0° |
| C27 | N5 | C26 | H19 | 78.9° | 70.0° |
| C27 | N5 | C26 | H20 | 39.7° | 50.0° |
| N5 | C27 | H22 | H23 | 118.8° | 120.0° |
| N5 | C27 | C28 | H24 | 63.2° | 178.4° |
| N5 | C27 | C28 | H25 | 177.3° | 61.6° |
| C27 | N5 | C31 | H32 | 64.4° | 179.2° |
| C27 | N5 | C31 | H33 | 176.0° | 60.6° |
| C28 | C27 | H22 | H23 | 118.9° | 120.1° |
| C27 | C28 | H24 | H25 | 119.3° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C2 | C3 | H5 | 0.4° | 0.0° |
| H8 | C8 | C9 | H10 | 42.1° | 175.0° |
| H9 | C8 | C9 | H10 | 161.7° | 65.0° |
| H12 | C17 | C18 | H13 | 0.1° | 0.1° |
| H14 | C22 | H15 | H16 | 120.0° | 120.0° |
| H17 | C25 | C26 | H19 | 69.0° | 65.0° |
| H17 | C25 | C26 | H20 | 49.6° | 175.0° |
| H18 | C25 | C26 | H19 | 170.7° | 55.0° |
| H18 | C25 | C26 | H20 | 70.7° | 65.0° |
| H22 | C27 | C28 | H24 | 176.5° | 58.4° |
| H22 | C27 | C28 | H25 | 56.9° | 178.4° |
| H23 | C27 | C28 | H24 | 57.2° | 61.6° |
| H23 | C27 | C28 | H25 | 62.4° | 58.4° |
| H27 | C29 | H28 | H29 | 120.0° | 120.0° |
| H30 | C30 | C31 | H32 | 179.4° | 61.7° |
| H30 | C30 | C31 | H33 | 60.0° | 58.4° |
| H31 | C30 | C31 | H32 | 59.8° | 58.4° |
| H31 | C30 | C31 | H33 | 59.6° | 178.5° |
| H34 | C32 | C33 | H35 | 3.6° | 0.0° |
| H37 | C35 | C36 | H38 | 0.2° | 0.0° |
| H38 | C36 | C37 | H39 | 0.5° | 0.4° |
| H39 | C37 | C38 | H40 | 1.0° | 0.6° |
