Q51
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C17 | sing | 1.74Å | 1.72Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | O1 | sing | 1.43Å | 1.45Å | |
| C9 | C8 | sing | 1.52Å | 1.54Å | |
| C15 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.50Å | 1.52Å | |
| C10 | C8 | sing | 1.51Å | 1.54Å | |
| C12 | C13 | sing | 1.52Å | 1.52Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C8 | C14 | sing | 1.53Å | 1.55Å | |
| C8 | C7 | sing | 1.54Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | N1 | sing | 1.44Å | 1.47Å | |
| C1 | N1 | sing | 1.37Å | 1.37Å | |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C20 | sing | 1.43Å | 1.51Å | |
| C5 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C19 | sing | 1.47Å | 1.53Å | |
| O2 | C19 | doub | 1.22Å | 1.24Å | |
| C19 | N2 | sing | 1.37Å | 1.32Å | |
| C20 | C21 | sing | 1.52Å | 1.55Å | |
| N2 | S1 | sing | 1.67Å | 1.63Å | |
| C21 | C24 | sing | 1.53Å | 1.54Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C24 | C23 | sing | 1.53Å | 1.55Å | |
| O5 | S1 | doub | 1.42Å | 1.51Å | |
| O4 | S1 | doub | 1.42Å | 1.49Å | |
| S1 | C28 | sing | 1.82Å | 1.83Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C25 | sing | 1.53Å | 1.55Å | |
| C25 | C26 | sing | 1.51Å | 1.54Å | |
| C25 | O3 | sing | 1.43Å | 1.44Å | |
| C26 | C27 | doub | 1.31Å | 1.39Å | |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| C29 | C31 | sing | 1.53Å | 1.54Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C28 | C32 | sing | 1.53Å | 1.52Å | |
| C27 | C30 | sing | 1.51Å | 1.54Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| O3 | H26 | sing | 0.97Å | 0.95Å | |
| C26 | H27 | sing | 1.08Å | 1.08Å | |
| C27 | H28 | sing | 1.08Å | 1.08Å | |
| C30 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C29 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| C31 | H33 | sing | 1.09Å | 1.10Å | |
| C31 | H34 | sing | 1.09Å | 1.10Å | |
| C28 | H35 | sing | 1.09Å | 1.10Å | |
| C32 | H36 | sing | 1.09Å | 1.10Å | |
| C32 | H37 | sing | 1.09Å | 1.10Å | |
| C32 | H38 | sing | 1.09Å | 1.10Å | |
| N2 | H39 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C17 | C16 | 121.6° | 120.0° |
| CL1 | C17 | C18 | 118.6° | 120.0° |
| C16 | C17 | C18 | 119.8° | 120.0° |
| C17 | C16 | C15 | 119.1° | 119.8° |
| C17 | C16 | H8 | 120.4° | 120.1° |
| C17 | C18 | C11 | 121.4° | 120.3° |
| C17 | C18 | H7 | 119.3° | 119.8° |
| C16 | C15 | C10 | 122.0° | 120.3° |
| C15 | C16 | H8 | 120.4° | 120.1° |
| C16 | C15 | H9 | 119.1° | 119.9° |
| C18 | C11 | C10 | 118.7° | 119.6° |
| C18 | C11 | C12 | 117.9° | 117.4° |
| C11 | C18 | H7 | 119.3° | 119.9° |
| O1 | C9 | C8 | 111.4° | 112.4° |
| C9 | O1 | C2 | 114.6° | 117.4° |
| O1 | C9 | H12 | 109.0° | 108.9° |
| O1 | C9 | H13 | 109.0° | 108.9° |
| C9 | C8 | C10 | 110.7° | 110.3° |
| C9 | C8 | C14 | 107.4° | 110.4° |
| C9 | C8 | C7 | 107.3° | 110.2° |
| C8 | C9 | H12 | 109.0° | 109.0° |
| C8 | C9 | H13 | 109.0° | 108.9° |
| C15 | C10 | C11 | 119.0° | 120.0° |
| C15 | C10 | C8 | 119.2° | 118.1° |
| C10 | C15 | H9 | 119.0° | 119.8° |
| C10 | C11 | C12 | 123.4° | 123.0° |
| C11 | C10 | C8 | 121.8° | 121.9° |
| C11 | C12 | C13 | 110.8° | 112.5° |
| C11 | C12 | H5 | 109.1° | 108.9° |
| C11 | C12 | H6 | 109.1° | 108.8° |
| C10 | C8 | C14 | 111.0° | 108.2° |
| C10 | C8 | C7 | 110.5° | 109.6° |
| C12 | C13 | C14 | 109.7° | 109.3° |
| C12 | C13 | H3 | 109.4° | 109.5° |
| C12 | C13 | H4 | 109.4° | 109.5° |
| C13 | C12 | H5 | 109.1° | 108.9° |
| C13 | C12 | H6 | 109.1° | 108.8° |
| O1 | C2 | C3 | 114.3° | 121.6° |
| O1 | C2 | C1 | 124.9° | 118.6° |
| C14 | C8 | C7 | 109.9° | 108.1° |
| C8 | C14 | C13 | 112.5° | 107.8° |
| C8 | C14 | H1 | 108.7° | 109.8° |
| C8 | C14 | H2 | 108.7° | 110.0° |
| C8 | C7 | N1 | 109.7° | 108.7° |
| C8 | C7 | H10 | 109.4° | 109.6° |
| C8 | C7 | H11 | 109.4° | 109.6° |
| C13 | C14 | H1 | 108.7° | 109.8° |
| C13 | C14 | H2 | 108.7° | 109.7° |
| C14 | C13 | H3 | 109.4° | 109.5° |
| C14 | C13 | H4 | 109.4° | 109.5° |
| C2 | C3 | C4 | 120.3° | 121.0° |
| C3 | C2 | C1 | 120.8° | 119.8° |
| C2 | C3 | H14 | 119.8° | 119.5° |
| C3 | C4 | C5 | 120.5° | 119.9° |
| C4 | C3 | H14 | 119.8° | 119.5° |
| C3 | C4 | H15 | 119.7° | 120.0° |
| C2 | C1 | N1 | 120.6° | 119.2° |
| C2 | C1 | C6 | 117.4° | 119.3° |
| C4 | C5 | C6 | 118.6° | 119.2° |
| C4 | C5 | C19 | 117.8° | 122.5° |
| C5 | C4 | H15 | 119.8° | 120.0° |
| C7 | N1 | C1 | 117.4° | 114.9° |
| C7 | N1 | C20 | 114.5° | 121.9° |
| N1 | C7 | H10 | 109.4° | 109.6° |
| N1 | C7 | H11 | 109.4° | 109.6° |
| N1 | C1 | C6 | 122.0° | 121.4° |
| C1 | N1 | C20 | 119.7° | 122.5° |
| C1 | C6 | C5 | 122.3° | 120.5° |
| C1 | C6 | H16 | 118.9° | 119.8° |
| N1 | C20 | C21 | 115.3° | 114.2° |
| N1 | C20 | H17 | 108.0° | 108.5° |
| N1 | C20 | H18 | 108.0° | 108.5° |
| C6 | C5 | C19 | 123.6° | 118.1° |
| C5 | C6 | H16 | 118.9° | 119.7° |
| C5 | C19 | O2 | 119.7° | 119.5° |
| C5 | C19 | N2 | 115.8° | 121.1° |
| O2 | C19 | N2 | 124.4° | 119.4° |
| C19 | N2 | S1 | 120.6° | 114.1° |
| C19 | N2 | H39 | 119.7° | 123.0° |
| C20 | C21 | C24 | 116.4° | 113.3° |
| C20 | C21 | C22 | 111.2° | 112.7° |
| C21 | C20 | H17 | 108.0° | 108.6° |
| C21 | C20 | H18 | 108.0° | 108.6° |
| C20 | C21 | H19 | 113.1° | 111.8° |
| N2 | S1 | O5 | 102.9° | 104.6° |
| N2 | S1 | O4 | 112.4° | 104.5° |
| N2 | S1 | C28 | 104.6° | 103.5° |
| S1 | N2 | H39 | 119.7° | 122.9° |
| C24 | C21 | C22 | 87.0° | 90.0° |
| C21 | C24 | C23 | 87.9° | 89.7° |
| C24 | C21 | H19 | 113.4° | 113.8° |
| C21 | C24 | H20 | 114.6° | 113.2° |
| C21 | C24 | H21 | 114.6° | 113.1° |
| C21 | C22 | C23 | 87.9° | 89.4° |
| C21 | C22 | C25 | 114.8° | 113.6° |
| C22 | C21 | H19 | 113.2° | 113.5° |
| C21 | C22 | H24 | 111.9° | 112.6° |
| C24 | C23 | C22 | 86.9° | 90.3° |
| C23 | C24 | H20 | 114.6° | 113.2° |
| C23 | C24 | H21 | 114.6° | 113.2° |
| C24 | C23 | H22 | 114.8° | 113.1° |
| C24 | C23 | H23 | 114.8° | 113.1° |
| O5 | S1 | O4 | 110.7° | 121.2° |
| O5 | S1 | C28 | 115.3° | 110.6° |
| O4 | S1 | C28 | 110.6° | 110.6° |
| S1 | C28 | C29 | 110.4° | 109.6° |
| S1 | C28 | C32 | 111.7° | 109.5° |
| S1 | C28 | H35 | 105.3° | 109.4° |
| C23 | C22 | C25 | 116.4° | 113.8° |
| C22 | C23 | H22 | 114.8° | 113.1° |
| C22 | C23 | H23 | 114.8° | 113.0° |
| C23 | C22 | H24 | 112.0° | 112.5° |
| C22 | C25 | C26 | 114.2° | 109.2° |
| C22 | C25 | O3 | 108.3° | 109.5° |
| C25 | C22 | H24 | 111.8° | 113.0° |
| C22 | C25 | H25 | 107.0° | 109.5° |
| C26 | C25 | O3 | 111.8° | 109.5° |
| C25 | C26 | C27 | 125.1° | 119.7° |
| C26 | C25 | H25 | 107.0° | 109.5° |
| C25 | C26 | H27 | 117.5° | 120.2° |
| O3 | C25 | H25 | 108.3° | 109.5° |
| C25 | O3 | H26 | 109.5° | 114.0° |
| C26 | C27 | C30 | 122.0° | 120.2° |
| C27 | C26 | H27 | 117.4° | 120.1° |
| C26 | C27 | H28 | 119.0° | 120.0° |
| C28 | C29 | C31 | 112.2° | 109.4° |
| C28 | C29 | C30 | 111.3° | 109.7° |
| C29 | C28 | C32 | 112.4° | 109.5° |
| C28 | C29 | H31 | 107.3° | 109.5° |
| C29 | C28 | H35 | 108.3° | 109.5° |
| C31 | C29 | C30 | 111.2° | 109.4° |
| C31 | C29 | H31 | 107.2° | 109.4° |
| C29 | C31 | H32 | 109.5° | 109.5° |
| C29 | C31 | H33 | 109.5° | 109.5° |
| C29 | C31 | H34 | 109.4° | 109.5° |
| C29 | C30 | C27 | 114.3° | 108.9° |
| C29 | C30 | H29 | 108.2° | 109.6° |
| C29 | C30 | H30 | 108.2° | 109.7° |
| C30 | C29 | H31 | 107.3° | 109.5° |
| C32 | C28 | H35 | 108.5° | 109.5° |
| C28 | C32 | H36 | 109.5° | 109.5° |
| C28 | C32 | H37 | 109.5° | 109.5° |
| C28 | C32 | H38 | 109.5° | 109.5° |
| C30 | C27 | H28 | 119.0° | 119.8° |
| C27 | C30 | H29 | 108.3° | 109.6° |
| C27 | C30 | H30 | 108.3° | 109.5° |
| H1 | C14 | H2 | 109.4° | 109.8° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.4° | 108.8° |
| H10 | C7 | H11 | 109.5° | 109.7° |
| H12 | C9 | H13 | 109.5° | 108.7° |
| H17 | C20 | H18 | 109.5° | 108.3° |
| H20 | C24 | H21 | 109.4° | 112.6° |
| H22 | C23 | H23 | 109.4° | 112.5° |
| H29 | C30 | H30 | 109.5° | 109.6° |
| H32 | C31 | H33 | 109.5° | 109.5° |
| H32 | C31 | H34 | 109.5° | 109.5° |
| H33 | C31 | H34 | 109.5° | 109.4° |
| H36 | C32 | H37 | 109.5° | 109.4° |
| H36 | C32 | H38 | 109.4° | 109.5° |
| H37 | C32 | H38 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C17 | C16 | C18 | 178.9° | 179.9° |
| CL1 | C17 | C16 | C15 | 179.3° | 179.9° |
| CL1 | C17 | C18 | C11 | 179.5° | 179.0° |
| CL1 | C17 | C18 | H7 | 0.4° | 0.9° |
| CL1 | C17 | C16 | H8 | 0.7° | 0.0° |
| C17 | C16 | C15 | H8 | 180.0° | 179.9° |
| C16 | C17 | C18 | C11 | 0.6° | 0.9° |
| C17 | C16 | C15 | C10 | 0.2° | 1.4° |
| C16 | C17 | C18 | H7 | 179.4° | 179.1° |
| C17 | C16 | C15 | H9 | 179.7° | 178.7° |
| C18 | C17 | C16 | C15 | 0.4° | 0.1° |
| C17 | C18 | C11 | H7 | 180.0° | 180.0° |
| C17 | C18 | C11 | C10 | 0.6° | 0.8° |
| C17 | C18 | C11 | C12 | 179.5° | 178.7° |
| C18 | C17 | C16 | H8 | 179.6° | 180.0° |
| C16 | C15 | C10 | H9 | 180.0° | 179.9° |
| C16 | C15 | C10 | C11 | 0.3° | 1.6° |
| C16 | C15 | C10 | C8 | 179.9° | 177.5° |
| C18 | C11 | C10 | C15 | 0.4° | 0.5° |
| C18 | C11 | C10 | C12 | 179.9° | 179.5° |
| C18 | C11 | C10 | C8 | 179.9° | 178.5° |
| C18 | C11 | C12 | C13 | 159.4° | 173.3° |
| C18 | C11 | C12 | H5 | 80.3° | 52.5° |
| C18 | C11 | C12 | H6 | 39.2° | 66.0° |
| O1 | C9 | C8 | H12 | 120.3° | 120.8° |
| O1 | C9 | C8 | H13 | 120.3° | 120.8° |
| O1 | C9 | C8 | C10 | 84.5° | 173.2° |
| O1 | C9 | C8 | C14 | 154.1° | 53.7° |
| O1 | C9 | C8 | C7 | 36.0° | 65.6° |
| C9 | O1 | C2 | C3 | 135.3° | 114.2° |
| C9 | O1 | C2 | C1 | 43.7° | 66.5° |
| O1 | C9 | H12 | H13 | 119.1° | 118.6° |
| C9 | C8 | C10 | C15 | 50.6° | 32.9° |
| C9 | C8 | C10 | C11 | 129.8° | 146.1° |
| C9 | C8 | C10 | C14 | 119.2° | 120.8° |
| C9 | C8 | C10 | C7 | 118.7° | 121.5° |
| C8 | C9 | O1 | C2 | 90.5° | 84.0° |
| C9 | C8 | C14 | C7 | 116.4° | 120.6° |
| C9 | C8 | C14 | C13 | 163.6° | 179.7° |
| C9 | C8 | C7 | N1 | 52.9° | 67.7° |
| C9 | C8 | C14 | H1 | 76.0° | 60.2° |
| C9 | C8 | C14 | H2 | 43.1° | 60.7° |
| C9 | C8 | C7 | H10 | 172.9° | 172.5° |
| C9 | C8 | C7 | H11 | 67.1° | 52.0° |
| C8 | C9 | H12 | H13 | 119.1° | 118.6° |
| C15 | C10 | C11 | C8 | 179.7° | 179.0° |
| C15 | C10 | C11 | C12 | 179.7° | 180.0° |
| C15 | C10 | C8 | C14 | 169.7° | 153.7° |
| C15 | C10 | C8 | C7 | 68.1° | 88.6° |
| C10 | C15 | C16 | H8 | 179.8° | 178.7° |
| C10 | C11 | C12 | C13 | 20.6° | 7.2° |
| C11 | C10 | C8 | C14 | 10.6° | 25.3° |
| C11 | C10 | C8 | C7 | 111.6° | 92.4° |
| C10 | C11 | C12 | H5 | 99.6° | 128.0° |
| C10 | C11 | C12 | H6 | 140.9° | 113.5° |
| C10 | C11 | C18 | H7 | 179.4° | 179.3° |
| C11 | C10 | C15 | H9 | 179.7° | 178.5° |
| C12 | C11 | C10 | C8 | 0.0° | 0.9° |
| C11 | C12 | C13 | H5 | 120.2° | 120.8° |
| C11 | C12 | C13 | H6 | 120.2° | 120.7° |
| C11 | C12 | C13 | C14 | 51.2° | 41.3° |
| C11 | C12 | C13 | H3 | 171.2° | 78.6° |
| C11 | C12 | C13 | H4 | 68.9° | 161.3° |
| C11 | C12 | H5 | H6 | 119.4° | 118.5° |
| C12 | C11 | C18 | H7 | 0.6° | 1.2° |
| C10 | C8 | C14 | C7 | 122.5° | 118.7° |
| C10 | C8 | C14 | C13 | 42.4° | 58.9° |
| C10 | C8 | C7 | N1 | 173.6° | 170.7° |
| C10 | C8 | C14 | H1 | 162.9° | 60.6° |
| C10 | C8 | C14 | H2 | 78.0° | 178.5° |
| C8 | C10 | C15 | H9 | 0.1° | 2.5° |
| C10 | C8 | C7 | H10 | 66.4° | 50.9° |
| C10 | C8 | C7 | H11 | 53.6° | 69.5° |
| C10 | C8 | C9 | H12 | 155.2° | 66.0° |
| C10 | C8 | C9 | H13 | 35.7° | 52.4° |
| C12 | C13 | C14 | C8 | 64.8° | 69.1° |
| C12 | C13 | C14 | H3 | 120.0° | 120.0° |
| C12 | C13 | C14 | H4 | 120.0° | 119.9° |
| C12 | C13 | C14 | H1 | 174.7° | 50.4° |
| C12 | C13 | C14 | H2 | 55.6° | 171.1° |
| C12 | C13 | H3 | H4 | 119.9° | 120.0° |
| C13 | C12 | H5 | H6 | 119.4° | 118.5° |
| O1 | C2 | C3 | C1 | 179.1° | 179.3° |
| O1 | C2 | C3 | C4 | 178.5° | 177.3° |
| O1 | C2 | C1 | N1 | 1.4° | 0.6° |
| O1 | C2 | C1 | C6 | 177.1° | 178.2° |
| C2 | O1 | C9 | H12 | 29.8° | 36.8° |
| C2 | O1 | C9 | H13 | 149.2° | 155.3° |
| O1 | C2 | C3 | H14 | 1.5° | 2.7° |
| C8 | C14 | C13 | H1 | 120.5° | 119.5° |
| C8 | C14 | C13 | H2 | 120.5° | 119.7° |
| C14 | C8 | C7 | N1 | 63.6° | 52.9° |
| C8 | C14 | H1 | H2 | 118.6° | 121.0° |
| C8 | C14 | C13 | H3 | 175.1° | 50.9° |
| C8 | C14 | C13 | H4 | 55.2° | 171.0° |
| C14 | C8 | C7 | H10 | 56.5° | 66.8° |
| C14 | C8 | C7 | H11 | 176.4° | 172.7° |
| C14 | C8 | C9 | H12 | 33.8° | 174.4° |
| C14 | C8 | C9 | H13 | 85.6° | 67.1° |
| C7 | C8 | C14 | C13 | 80.1° | 59.7° |
| C8 | C7 | N1 | H10 | 120.0° | 119.8° |
| C8 | C7 | N1 | H11 | 120.0° | 119.8° |
| C8 | C7 | N1 | C1 | 90.3° | 88.9° |
| C8 | C7 | N1 | C20 | 121.5° | 100.5° |
| C7 | C8 | C14 | H1 | 40.4° | 179.2° |
| C7 | C8 | C14 | H2 | 159.4° | 59.9° |
| C8 | C7 | H10 | H11 | 119.9° | 120.4° |
| C7 | C8 | C9 | H12 | 84.2° | 55.1° |
| C7 | C8 | C9 | H13 | 156.3° | 173.6° |
| C13 | C14 | H1 | H2 | 118.6° | 120.7° |
| C14 | C13 | H3 | H4 | 119.9° | 120.1° |
| C14 | C13 | C12 | H5 | 69.0° | 162.1° |
| C14 | C13 | C12 | H6 | 171.4° | 79.3° |
| C2 | C3 | C4 | H14 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.3° |
| C3 | C2 | C1 | N1 | 179.6° | 178.7° |
| C3 | C2 | C1 | C6 | 1.9° | 1.1° |
| C2 | C3 | C4 | H15 | 179.0° | 179.7° |
| C4 | C3 | C2 | C1 | 0.6° | 2.0° |
| C3 | C4 | C5 | H15 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.2° | 3.4° |
| C3 | C4 | C5 | C19 | 179.8° | 171.8° |
| C2 | C1 | N1 | C7 | 31.8° | 70.2° |
| C2 | C1 | N1 | C6 | 178.4° | 177.5° |
| C2 | C1 | N1 | C20 | 178.4° | 119.3° |
| C2 | C1 | C6 | C5 | 1.7° | 2.0° |
| C1 | C2 | C3 | H14 | 179.4° | 178.0° |
| C2 | C1 | C6 | H16 | 178.3° | 178.0° |
| C4 | C5 | C6 | C1 | 0.2° | 4.3° |
| C4 | C5 | C6 | C19 | 179.0° | 175.4° |
| C4 | C5 | C19 | O2 | 36.9° | 158.5° |
| C4 | C5 | C19 | N2 | 146.4° | 21.6° |
| C5 | C4 | C3 | H14 | 179.0° | 179.7° |
| C4 | C5 | C6 | H16 | 179.8° | 175.8° |
| C7 | N1 | C1 | C20 | 146.6° | 170.4° |
| C7 | N1 | C1 | C6 | 149.7° | 112.3° |
| C7 | N1 | C20 | C21 | 76.7° | 75.1° |
| N1 | C7 | H10 | H11 | 119.9° | 120.4° |
| C7 | N1 | C20 | H17 | 162.4° | 163.7° |
| C7 | N1 | C20 | H18 | 44.1° | 46.2° |
| N1 | C1 | C6 | C5 | 179.8° | 175.5° |
| C1 | N1 | C20 | C21 | 70.7° | 94.7° |
| C1 | N1 | C7 | H10 | 149.7° | 151.3° |
| C1 | N1 | C7 | H11 | 29.7° | 30.8° |
| N1 | C1 | C6 | H16 | 0.2° | 4.5° |
| C1 | N1 | C20 | H17 | 50.1° | 26.5° |
| C1 | N1 | C20 | H18 | 168.4° | 144.0° |
| C6 | C1 | N1 | C20 | 3.2° | 58.2° |
| C1 | C6 | C5 | H16 | 180.0° | 180.0° |
| C1 | C6 | C5 | C19 | 178.8° | 171.1° |
| N1 | C20 | C21 | H17 | 120.8° | 121.2° |
| N1 | C20 | C21 | H18 | 120.8° | 121.2° |
| N1 | C20 | C21 | C24 | 81.2° | 108.1° |
| N1 | C20 | C21 | C22 | 178.5° | 151.5° |
| C20 | N1 | C7 | H10 | 1.4° | 19.3° |
| C20 | N1 | C7 | H11 | 118.5° | 139.7° |
| N1 | C20 | H17 | H18 | 117.4° | 117.7° |
| N1 | C20 | C21 | H19 | 52.8° | 22.2° |
| C6 | C5 | C19 | O2 | 144.1° | 26.2° |
| C6 | C5 | C19 | N2 | 32.6° | 153.7° |
| C6 | C5 | C4 | H15 | 178.8° | 176.7° |
| C5 | C19 | O2 | N2 | 176.4° | 179.9° |
| C5 | C19 | N2 | S1 | 175.2° | 167.7° |
| C19 | C5 | C4 | H15 | 0.2° | 8.1° |
| C19 | C5 | C6 | H16 | 1.2° | 8.8° |
| C5 | C19 | N2 | H39 | 4.8° | 12.3° |
| O2 | C19 | N2 | S1 | 8.3° | 12.2° |
| O2 | C19 | N2 | H39 | 171.7° | 167.8° |
| C19 | N2 | S1 | H39 | 180.0° | 180.0° |
| C19 | N2 | S1 | O5 | 48.9° | 39.6° |
| C19 | N2 | S1 | O4 | 70.2° | 167.8° |
| C19 | N2 | S1 | C28 | 169.8° | 76.3° |
| C20 | C21 | C24 | C22 | 112.2° | 114.8° |
| C20 | C21 | C24 | H19 | 133.8° | 129.3° |
| C20 | C21 | C22 | H19 | 128.7° | 128.4° |
| C20 | C21 | C24 | C23 | 136.1° | 108.8° |
| C20 | C21 | C22 | C23 | 141.3° | 109.5° |
| C20 | C21 | C22 | C25 | 100.5° | 134.8° |
| C21 | C20 | H17 | H18 | 117.3° | 117.7° |
| C20 | C21 | C24 | H20 | 20.0° | 6.4° |
| C20 | C21 | C24 | H21 | 107.8° | 136.0° |
| C20 | C21 | C22 | H24 | 28.4° | 4.8° |
| N2 | S1 | O5 | O4 | 120.3° | 117.3° |
| N2 | S1 | O5 | C28 | 113.3° | 110.8° |
| N2 | S1 | O4 | C28 | 116.5° | 110.8° |
| N2 | S1 | C28 | C29 | 47.1° | 111.1° |
| N2 | S1 | C28 | C32 | 173.0° | 128.8° |
| N2 | S1 | C28 | H35 | 69.5° | 8.9° |
| C24 | C21 | C22 | H19 | 114.2° | 116.2° |
| C21 | C24 | C23 | H20 | 116.1° | 115.2° |
| C21 | C24 | C23 | H21 | 116.2° | 115.1° |
| C24 | C21 | C22 | C23 | 24.1° | 6.0° |
| C24 | C21 | C22 | C25 | 142.4° | 109.8° |
| C24 | C21 | C20 | H17 | 158.0° | 130.7° |
| C24 | C21 | C20 | H18 | 39.7° | 13.1° |
| C21 | C24 | H20 | H21 | 130.3° | 129.9° |
| C21 | C24 | C23 | H22 | 140.0° | 109.4° |
| C21 | C24 | C23 | H23 | 91.9° | 121.3° |
| C24 | C21 | C22 | H24 | 88.8° | 120.2° |
| C21 | C22 | C23 | C25 | 116.7° | 115.6° |
| C21 | C22 | C23 | H24 | 112.8° | 114.3° |
| C21 | C22 | C25 | H24 | 128.9° | 129.9° |
| C21 | C22 | C25 | C26 | 45.5° | 111.4° |
| C21 | C22 | C25 | O3 | 170.8° | 8.5° |
| C22 | C21 | C20 | H17 | 60.6° | 30.3° |
| C22 | C21 | C20 | H18 | 57.7° | 87.3° |
| C22 | C21 | C24 | H20 | 92.2° | 121.2° |
| C22 | C21 | C24 | H21 | 140.1° | 109.2° |
| C21 | C22 | C23 | H22 | 139.9° | 109.4° |
| C21 | C22 | C23 | H23 | 92.0° | 121.3° |
| C21 | C22 | C25 | H25 | 72.7° | 128.7° |
| C24 | C23 | C22 | H22 | 115.9° | 115.4° |
| C24 | C23 | C22 | H23 | 116.0° | 115.4° |
| C24 | C23 | C22 | C25 | 140.7° | 109.6° |
| C23 | C24 | C21 | H19 | 90.1° | 121.8° |
| C23 | C24 | H20 | H21 | 130.3° | 130.0° |
| C24 | C23 | H22 | H23 | 130.8° | 129.6° |
| C24 | C23 | C22 | H24 | 88.9° | 120.3° |
| O5 | S1 | O4 | C28 | 129.0° | 131.9° |
| O5 | S1 | C28 | C29 | 65.2° | 0.4° |
| O5 | S1 | C28 | C32 | 60.7° | 119.7° |
| O5 | S1 | C28 | H35 | 178.2° | 120.4° |
| O5 | S1 | N2 | H39 | 131.1° | 140.4° |
| O4 | S1 | C28 | C29 | 168.4° | 137.5° |
| O4 | S1 | C28 | C32 | 65.8° | 17.4° |
| O4 | S1 | C28 | H35 | 51.7° | 102.5° |
| O4 | S1 | N2 | H39 | 109.8° | 12.2° |
| S1 | C28 | C29 | C32 | 125.4° | 120.0° |
| S1 | C28 | C29 | H35 | 114.8° | 120.0° |
| S1 | C28 | C29 | C31 | 76.3° | 91.0° |
| S1 | C28 | C29 | C30 | 158.4° | 149.0° |
| S1 | C28 | C32 | H35 | 115.6° | 119.9° |
| S1 | C28 | C29 | H31 | 41.3° | 28.9° |
| S1 | C28 | C32 | H36 | 180.0° | 60.1° |
| S1 | C28 | C32 | H37 | 60.0° | 59.9° |
| S1 | C28 | C32 | H38 | 60.0° | 179.9° |
| C28 | S1 | N2 | H39 | 10.2° | 103.7° |
| C23 | C22 | C25 | H24 | 130.5° | 129.9° |
| C23 | C22 | C25 | C26 | 55.1° | 148.3° |
| C23 | C22 | C25 | O3 | 70.1° | 91.8° |
| C23 | C22 | C21 | H19 | 90.1° | 122.1° |
| C22 | C23 | C24 | H20 | 92.1° | 121.2° |
| C22 | C23 | C24 | H21 | 140.2° | 109.1° |
| C22 | C23 | H22 | H23 | 130.7° | 129.5° |
| C23 | C22 | C25 | H25 | 173.4° | 28.4° |
| C22 | C25 | C26 | O3 | 123.4° | 120.0° |
| C22 | C25 | C26 | H25 | 118.2° | 119.9° |
| C22 | C25 | O3 | H25 | 115.6° | 120.1° |
| C22 | C25 | C26 | C27 | 107.0° | 150.3° |
| C25 | C22 | C21 | H19 | 28.2° | 6.4° |
| C25 | C22 | C23 | H22 | 103.4° | 135.0° |
| C25 | C22 | C23 | H23 | 24.7° | 5.8° |
| C22 | C25 | O3 | H26 | 180.0° | 180.0° |
| C22 | C25 | C26 | H27 | 73.0° | 30.5° |
| C26 | C25 | O3 | H25 | 117.7° | 120.1° |
| C25 | C26 | C27 | H27 | 180.0° | 179.2° |
| C25 | C26 | C27 | C30 | 179.6° | 179.7° |
| C26 | C25 | C22 | H24 | 174.4° | 18.4° |
| C26 | C25 | O3 | H26 | 53.3° | 60.2° |
| C25 | C26 | C27 | H28 | 0.4° | 1.2° |
| O3 | C25 | C26 | C27 | 16.4° | 30.3° |
| O3 | C25 | C22 | H24 | 60.4° | 138.4° |
| O3 | C25 | C26 | H27 | 163.6° | 150.5° |
| C26 | C27 | C30 | C29 | 19.2° | 146.1° |
| C26 | C27 | C30 | H28 | 180.0° | 179.1° |
| C27 | C26 | C25 | H25 | 134.8° | 89.8° |
| C26 | C27 | C30 | H29 | 101.5° | 26.2° |
| C26 | C27 | C30 | H30 | 139.9° | 94.0° |
| C28 | C29 | C31 | C30 | 125.4° | 120.2° |
| C28 | C29 | C31 | H31 | 117.6° | 119.9° |
| C28 | C29 | C30 | H31 | 117.2° | 120.1° |
| C29 | C28 | C32 | H35 | 119.7° | 120.0° |
| C28 | C29 | C30 | C27 | 66.8° | 124.2° |
| C28 | C29 | C30 | H29 | 172.5° | 4.4° |
| C28 | C29 | C30 | H30 | 53.9° | 115.9° |
| C28 | C29 | C31 | H32 | 180.0° | 60.0° |
| C28 | C29 | C31 | H33 | 60.0° | 180.0° |
| C28 | C29 | C31 | H34 | 60.0° | 60.0° |
| C29 | C28 | C32 | H36 | 55.3° | 60.0° |
| C29 | C28 | C32 | H37 | 64.7° | 180.0° |
| C29 | C28 | C32 | H38 | 175.3° | 60.0° |
| C31 | C29 | C30 | H31 | 116.9° | 119.9° |
| C31 | C29 | C28 | C32 | 49.1° | 29.1° |
| C31 | C29 | C30 | C27 | 167.3° | 115.8° |
| C31 | C29 | C30 | H29 | 46.6° | 124.4° |
| C31 | C29 | C30 | H30 | 72.0° | 4.1° |
| C29 | C31 | H32 | H33 | 120.0° | 120.1° |
| C29 | C31 | H32 | H34 | 120.0° | 120.0° |
| C29 | C31 | H33 | H34 | 120.0° | 120.0° |
| C31 | C29 | C28 | H35 | 169.0° | 149.0° |
| C30 | C29 | C28 | C32 | 76.2° | 90.9° |
| C29 | C30 | C27 | H29 | 120.7° | 119.8° |
| C29 | C30 | C27 | H30 | 120.7° | 120.0° |
| C29 | C30 | C27 | H28 | 160.8° | 34.9° |
| C29 | C30 | H29 | H30 | 117.8° | 120.4° |
| C30 | C29 | C31 | H32 | 54.6° | 60.2° |
| C30 | C29 | C31 | H33 | 174.6° | 59.9° |
| C30 | C29 | C31 | H34 | 65.4° | 179.8° |
| C30 | C29 | C28 | H35 | 43.7° | 29.0° |
| C32 | C28 | C29 | H31 | 166.7° | 149.0° |
| C28 | C32 | H36 | H37 | 120.0° | 120.0° |
| C28 | C32 | H36 | H38 | 120.0° | 120.1° |
| C28 | C32 | H37 | H38 | 120.0° | 120.1° |
| C30 | C27 | C26 | H27 | 0.4° | 1.1° |
| C27 | C30 | H29 | H30 | 117.8° | 120.2° |
| C27 | C30 | C29 | H31 | 50.4° | 4.1° |
| H1 | C14 | C13 | H3 | 54.7° | 170.4° |
| H1 | C14 | C13 | H4 | 65.3° | 69.5° |
| H2 | C14 | C13 | H3 | 64.4° | 68.9° |
| H2 | C14 | C13 | H4 | 175.7° | 51.3° |
| H3 | C13 | C12 | H5 | 51.0° | 42.1° |
| H3 | C13 | C12 | H6 | 68.6° | 160.7° |
| H4 | C13 | C12 | H5 | 170.9° | 77.9° |
| H4 | C13 | C12 | H6 | 51.4° | 40.6° |
| H8 | C16 | C15 | H9 | 0.2° | 1.2° |
| H14 | C3 | C4 | H15 | 1.0° | 0.2° |
| H17 | C20 | C21 | H19 | 68.1° | 99.0° |
| H18 | C20 | C21 | H19 | 173.6° | 143.4° |
| H19 | C21 | C24 | H20 | 153.8° | 122.9° |
| H19 | C21 | C24 | H21 | 26.1° | 6.6° |
| H19 | C21 | C22 | H24 | 157.0° | 123.6° |
| H20 | C24 | C23 | H22 | 23.9° | 5.8° |
| H20 | C24 | C23 | H23 | 152.0° | 123.5° |
| H21 | C24 | C23 | H22 | 103.8° | 135.5° |
| H21 | C24 | C23 | H23 | 24.3° | 6.2° |
| H22 | C23 | C22 | H24 | 27.0° | 4.9° |
| H23 | C23 | C22 | H24 | 155.1° | 124.3° |
| H24 | C22 | C25 | H25 | 56.1° | 101.5° |
| H25 | C25 | O3 | H26 | 64.4° | 59.9° |
| H25 | C25 | C26 | H27 | 45.2° | 89.4° |
| H27 | C26 | C27 | H28 | 179.6° | 178.0° |
| H28 | C27 | C30 | H29 | 78.5° | 154.7° |
| H28 | C27 | C30 | H30 | 40.1° | 85.1° |
| H29 | C30 | C29 | H31 | 70.4° | 115.7° |
| H30 | C30 | C29 | H31 | 171.1° | 124.0° |
| H31 | C29 | C31 | H32 | 62.4° | 179.9° |
| H31 | C29 | C31 | H33 | 57.6° | 60.0° |
| H31 | C29 | C31 | H34 | 177.6° | 59.9° |
| H31 | C29 | C28 | H35 | 73.4° | 91.1° |
| H32 | C31 | H33 | H34 | 120.0° | 120.0° |
| H35 | C28 | C32 | H36 | 64.4° | 180.0° |
| H35 | C28 | C32 | H37 | 175.6° | 60.0° |
| H35 | C28 | C32 | H38 | 55.6° | 60.0° |
| H36 | C32 | H37 | H38 | 120.0° | 119.9° |
