2U1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C18 | sing | 1.53Å | 1.52Å | |
| CL2 | C14 | sing | 1.74Å | 1.73Å | |
| C21 | C18 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | N1 | sing | 1.47Å | 1.48Å | |
| C5 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.51Å | 1.52Å | |
| C19 | S1 | sing | 1.81Å | 1.83Å | |
| N1 | C4 | sing | 1.34Å | 1.42Å | |
| N1 | C1 | sing | 1.46Å | 1.48Å | |
| O2 | C4 | doub | 1.21Å | 1.23Å | |
| C4 | C3 | sing | 1.50Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C23 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C6 | sing | 1.51Å | 1.52Å | |
| C2 | O1 | sing | 1.43Å | 1.37Å | |
| O5 | S1 | doub | 1.42Å | 1.50Å | |
| C11 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | O1 | sing | 1.43Å | 1.41Å | |
| C3 | C22 | sing | 1.53Å | 1.53Å | |
| CL1 | C10 | sing | 1.74Å | 1.73Å | |
| C31 | C30 | sing | 1.53Å | 1.52Å | |
| S1 | C30 | sing | 1.81Å | 1.82Å | |
| S1 | O6 | doub | 1.42Å | 1.50Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C33 | sing | 1.53Å | 1.53Å | |
| C30 | C32 | sing | 1.53Å | 1.52Å | |
| C22 | C24 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C28 | sing | 1.32Å | 1.32Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | doub | 1.40Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.40Å | 1.38Å | Aromatic |
| C27 | C29 | sing | 1.48Å | 1.52Å | |
| O4 | C29 | doub | 1.22Å | 1.25Å | |
| C29 | O3 | sing | 1.35Å | 1.25Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| C28 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C32 | H23 | sing | 1.09Å | 1.10Å | |
| C32 | H24 | sing | 1.09Å | 1.10Å | |
| C32 | H25 | sing | 1.09Å | 1.10Å | |
| C33 | H26 | sing | 1.09Å | 1.10Å | |
| C33 | H27 | sing | 1.09Å | 1.10Å | |
| C33 | H28 | sing | 1.09Å | 1.10Å | |
| C31 | H29 | sing | 1.09Å | 1.10Å | |
| C31 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C1 | H32 | sing | 1.09Å | 1.10Å | |
| C12 | H33 | sing | 1.08Å | 1.08Å | |
| C13 | H34 | sing | 1.08Å | 1.08Å | |
| C15 | H35 | sing | 1.08Å | 1.08Å | |
| C16 | H36 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C18 | 59.7° | 60.0° |
| C20 | C21 | C18 | 59.9° | 60.0° |
| C21 | C20 | H17 | 120.1° | 117.5° |
| C21 | C20 | H18 | 120.1° | 117.5° |
| C20 | C21 | H19 | 120.0° | 117.5° |
| C20 | C21 | H20 | 120.0° | 117.5° |
| C20 | C18 | C21 | 60.4° | 60.0° |
| C20 | C18 | C17 | 113.9° | 117.5° |
| C20 | C18 | H16 | 117.9° | 117.5° |
| C18 | C20 | H17 | 120.1° | 117.5° |
| C18 | C20 | H18 | 120.0° | 117.5° |
| CL2 | C14 | C13 | 118.9° | 120.0° |
| CL2 | C14 | C15 | 120.6° | 120.0° |
| C21 | C18 | C17 | 116.5° | 117.5° |
| C21 | C18 | H16 | 117.9° | 117.5° |
| C18 | C21 | H19 | 120.0° | 117.5° |
| C18 | C21 | H20 | 120.0° | 117.5° |
| C14 | C13 | C12 | 119.1° | 120.0° |
| C13 | C14 | C15 | 120.5° | 120.0° |
| C14 | C13 | H34 | 120.5° | 120.0° |
| C13 | C12 | C5 | 120.6° | 120.0° |
| C13 | C12 | H33 | 119.7° | 120.0° |
| C12 | C13 | H34 | 120.4° | 120.0° |
| C18 | C17 | C19 | 109.5° | 109.5° |
| C18 | C17 | N1 | 115.9° | 109.4° |
| C18 | C17 | H15 | 107.5° | 109.5° |
| C17 | C18 | H16 | 117.7° | 115.5° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | H35 | 119.9° | 120.0° |
| C12 | C5 | C16 | 120.4° | 120.0° |
| C12 | C5 | C1 | 118.1° | 120.0° |
| C5 | C12 | H33 | 119.7° | 120.0° |
| C15 | C16 | C5 | 119.2° | 120.0° |
| C16 | C15 | H35 | 119.9° | 120.0° |
| C15 | C16 | H36 | 120.4° | 120.0° |
| C19 | C17 | N1 | 108.0° | 109.5° |
| C17 | C19 | S1 | 117.6° | 109.5° |
| C19 | C17 | H15 | 107.5° | 109.5° |
| C17 | C19 | H21 | 107.4° | 109.5° |
| C17 | C19 | H22 | 107.4° | 109.5° |
| C17 | N1 | C4 | 121.3° | 118.7° |
| C17 | N1 | C1 | 120.2° | 118.7° |
| N1 | C17 | H15 | 108.1° | 109.5° |
| C16 | C5 | C1 | 121.5° | 120.0° |
| C5 | C16 | H36 | 120.4° | 120.0° |
| C5 | C1 | N1 | 115.0° | 109.4° |
| C5 | C1 | C2 | 108.2° | 109.4° |
| C5 | C1 | H32 | 107.0° | 109.3° |
| C19 | S1 | O5 | 109.6° | 108.6° |
| C19 | S1 | C30 | 105.3° | 101.9° |
| C19 | S1 | O6 | 112.3° | 108.6° |
| S1 | C19 | H21 | 107.4° | 109.5° |
| S1 | C19 | H22 | 107.4° | 109.5° |
| C4 | N1 | C1 | 118.2° | 122.6° |
| N1 | C4 | O2 | 122.5° | 118.9° |
| N1 | C4 | C3 | 119.5° | 122.3° |
| N1 | C1 | C2 | 111.7° | 109.9° |
| N1 | C1 | H32 | 107.6° | 109.4° |
| O2 | C4 | C3 | 118.0° | 118.8° |
| C4 | C3 | C23 | 111.9° | 109.3° |
| C4 | C3 | O1 | 109.8° | 109.8° |
| C4 | C3 | C22 | 105.6° | 109.4° |
| C1 | C2 | C6 | 103.4° | 109.6° |
| C1 | C2 | O1 | 103.5° | 108.7° |
| C1 | C2 | H5 | 112.8° | 109.8° |
| C2 | C1 | H32 | 107.0° | 109.4° |
| C23 | C3 | O1 | 112.5° | 109.4° |
| C23 | C3 | C22 | 113.8° | 109.4° |
| C3 | C23 | H12 | 109.5° | 109.4° |
| C3 | C23 | H13 | 109.5° | 109.5° |
| C3 | C23 | H14 | 109.4° | 109.5° |
| C6 | C2 | O1 | 107.7° | 109.6° |
| C2 | C6 | C11 | 120.4° | 120.0° |
| C2 | C6 | C7 | 119.7° | 120.0° |
| C6 | C2 | H5 | 112.9° | 109.6° |
| C2 | O1 | C3 | 112.1° | 113.0° |
| O1 | C2 | H5 | 115.5° | 109.6° |
| O5 | S1 | C30 | 111.1° | 108.6° |
| O5 | S1 | O6 | 109.5° | 119.3° |
| C6 | C11 | C10 | 119.9° | 120.0° |
| C11 | C6 | C7 | 119.9° | 120.0° |
| C6 | C11 | H1 | 120.0° | 120.0° |
| C11 | C10 | CL1 | 119.3° | 120.0° |
| C11 | C10 | C9 | 120.4° | 120.0° |
| C10 | C11 | H1 | 120.0° | 120.0° |
| O1 | C3 | C22 | 102.6° | 109.4° |
| C3 | C22 | C24 | 110.5° | 109.5° |
| C3 | C22 | H6 | 109.2° | 109.5° |
| C3 | C22 | H7 | 109.2° | 109.5° |
| CL1 | C10 | C9 | 120.3° | 120.0° |
| C31 | C30 | S1 | 108.5° | 109.5° |
| C31 | C30 | C33 | 109.8° | 109.4° |
| C31 | C30 | C32 | 110.6° | 109.5° |
| C30 | C31 | H29 | 109.5° | 109.5° |
| C30 | C31 | H30 | 109.5° | 109.5° |
| C30 | C31 | H31 | 109.5° | 109.5° |
| C30 | S1 | O6 | 109.0° | 108.6° |
| S1 | C30 | C33 | 107.5° | 109.5° |
| S1 | C30 | C32 | 109.3° | 109.5° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C6 | C7 | H4 | 119.9° | 120.0° |
| C10 | C9 | C8 | 119.7° | 120.0° |
| C10 | C9 | H2 | 120.1° | 120.0° |
| C33 | C30 | C32 | 110.9° | 109.5° |
| C30 | C33 | H26 | 109.5° | 109.5° |
| C30 | C33 | H27 | 109.4° | 109.4° |
| C30 | C33 | H28 | 109.5° | 109.5° |
| C30 | C32 | H23 | 109.5° | 109.5° |
| C30 | C32 | H24 | 109.5° | 109.4° |
| C30 | C32 | H25 | 109.5° | 109.4° |
| C22 | C24 | N2 | 121.8° | 119.5° |
| C22 | C24 | C25 | 117.5° | 119.5° |
| C24 | C22 | H6 | 109.2° | 109.5° |
| C24 | C22 | H7 | 109.2° | 109.5° |
| C7 | C8 | C9 | 119.7° | 120.1° |
| C7 | C8 | H3 | 120.1° | 119.9° |
| C8 | C7 | H4 | 119.8° | 120.1° |
| C8 | C9 | H2 | 120.1° | 120.0° |
| C9 | C8 | H3 | 120.1° | 120.0° |
| N2 | C24 | C25 | 120.7° | 121.1° |
| C24 | N2 | C28 | 120.7° | 121.9° |
| C24 | C25 | C26 | 119.8° | 119.3° |
| C24 | C25 | H8 | 120.1° | 120.3° |
| N2 | C28 | C27 | 120.8° | 120.5° |
| N2 | C28 | H11 | 119.6° | 119.7° |
| C25 | C26 | C27 | 117.8° | 118.3° |
| C26 | C25 | H8 | 120.1° | 120.4° |
| C25 | C26 | H9 | 121.1° | 120.8° |
| C28 | C27 | C26 | 120.2° | 118.9° |
| C28 | C27 | C29 | 120.5° | 120.5° |
| C27 | C28 | H11 | 119.6° | 119.8° |
| C26 | C27 | C29 | 119.3° | 120.6° |
| C27 | C26 | H9 | 121.1° | 120.9° |
| C27 | C29 | O4 | 117.4° | 119.9° |
| C27 | C29 | O3 | 117.6° | 120.0° |
| O4 | C29 | O3 | 125.0° | 120.0° |
| C29 | O3 | H10 | 109.5° | 117.0° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
| H12 | C23 | H14 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.5° | 109.5° |
| H17 | C20 | H18 | 109.4° | 115.5° |
| H19 | C21 | H20 | 109.5° | 115.6° |
| H21 | C19 | H22 | 109.5° | 109.5° |
| H23 | C32 | H24 | 109.4° | 109.5° |
| H23 | C32 | H25 | 109.5° | 109.5° |
| H24 | C32 | H25 | 109.5° | 109.5° |
| H26 | C33 | H27 | 109.4° | 109.5° |
| H26 | C33 | H28 | 109.5° | 109.5° |
| H27 | C33 | H28 | 109.5° | 109.5° |
| H29 | C31 | H30 | 109.4° | 109.5° |
| H29 | C31 | H31 | 109.5° | 109.4° |
| H30 | C31 | H31 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C18 | H17 | 109.4° | 107.5° |
| C21 | C20 | C18 | H18 | 109.4° | 107.5° |
| C20 | C21 | C18 | H19 | 109.4° | 107.4° |
| C20 | C21 | C18 | H20 | 109.4° | 107.4° |
| C21 | C20 | C18 | C17 | 108.0° | 107.5° |
| C21 | C20 | C18 | H16 | 108.0° | 107.5° |
| C21 | C20 | H17 | H18 | 144.9° | 145.7° |
| C20 | C21 | H19 | H20 | 144.7° | 145.6° |
| C20 | C18 | C17 | H16 | 144.0° | 145.7° |
| C20 | C18 | C17 | C19 | 108.5° | 60.1° |
| C20 | C18 | C17 | N1 | 129.1° | 179.9° |
| C20 | C18 | C17 | H15 | 8.0° | 59.9° |
| C18 | C20 | H17 | H18 | 144.9° | 145.6° |
| CL2 | C14 | C13 | C15 | 179.7° | 180.0° |
| CL2 | C14 | C13 | C12 | 179.4° | 180.0° |
| CL2 | C14 | C15 | C16 | 179.6° | 180.0° |
| CL2 | C14 | C13 | H34 | 0.6° | 0.1° |
| CL2 | C14 | C15 | H35 | 0.4° | 0.0° |
| C21 | C18 | C17 | H16 | 148.5° | 145.6° |
| C21 | C18 | C17 | C19 | 176.0° | 128.8° |
| C21 | C18 | C17 | N1 | 61.6° | 111.2° |
| C21 | C18 | C17 | H15 | 59.5° | 8.8° |
| C18 | C21 | H19 | H20 | 144.8° | 145.8° |
| C14 | C13 | C12 | H34 | 180.0° | 179.9° |
| C14 | C13 | C12 | C5 | 1.1° | 0.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C12 | H33 | 178.9° | 180.0° |
| C13 | C14 | C15 | H35 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C5 | H33 | 180.0° | 180.0° |
| C13 | C12 | C5 | C16 | 1.8° | 0.1° |
| C13 | C12 | C5 | C1 | 179.2° | 179.8° |
| C18 | C17 | C19 | N1 | 127.1° | 120.0° |
| C18 | C17 | C19 | H15 | 116.5° | 120.0° |
| C18 | C17 | N1 | H15 | 120.7° | 120.0° |
| C18 | C17 | C19 | S1 | 171.2° | 175.0° |
| C18 | C17 | N1 | C4 | 58.6° | 60.0° |
| C18 | C17 | N1 | C1 | 128.0° | 120.0° |
| C17 | C18 | C20 | H17 | 1.4° | 145.0° |
| C17 | C18 | C20 | H18 | 142.6° | 0.0° |
| C17 | C18 | C21 | H19 | 146.9° | 0.1° |
| C17 | C18 | C21 | H20 | 5.7° | 145.1° |
| C18 | C17 | C19 | H21 | 50.0° | 55.0° |
| C18 | C17 | C19 | H22 | 67.7° | 65.0° |
| C14 | C15 | C16 | H35 | 180.0° | 180.0° |
| C14 | C15 | C16 | C5 | 0.7° | 0.0° |
| C15 | C14 | C13 | H34 | 179.8° | 180.0° |
| C14 | C15 | C16 | H36 | 179.3° | 179.7° |
| C12 | C5 | C16 | C15 | 1.6° | 0.1° |
| C12 | C5 | C16 | C1 | 177.3° | 179.8° |
| C12 | C5 | C1 | N1 | 69.3° | 39.8° |
| C12 | C5 | C1 | C2 | 56.3° | 80.7° |
| C12 | C5 | C1 | H32 | 171.3° | 159.5° |
| C5 | C12 | C13 | H34 | 178.9° | 180.0° |
| C12 | C5 | C16 | H36 | 178.4° | 179.7° |
| C15 | C16 | C5 | H36 | 180.0° | 179.7° |
| C15 | C16 | C5 | C1 | 178.9° | 179.7° |
| C19 | C17 | N1 | H15 | 116.0° | 120.0° |
| C17 | C19 | S1 | H21 | 121.2° | 120.0° |
| C17 | C19 | S1 | H22 | 121.1° | 120.0° |
| C19 | C17 | N1 | C4 | 64.6° | 60.0° |
| C19 | C17 | N1 | C1 | 108.7° | 120.0° |
| C17 | C19 | S1 | O5 | 71.4° | 65.5° |
| C17 | C19 | S1 | C30 | 169.0° | 180.0° |
| C17 | C19 | S1 | O6 | 50.6° | 65.5° |
| C19 | C17 | C18 | H16 | 35.5° | 85.6° |
| C17 | C19 | H21 | H22 | 116.3° | 120.0° |
| C17 | N1 | C1 | C5 | 41.3° | 41.5° |
| N1 | C17 | C19 | S1 | 61.8° | 65.0° |
| C17 | N1 | C4 | C1 | 173.5° | 179.9° |
| C17 | N1 | C4 | O2 | 4.3° | 1.8° |
| C17 | N1 | C4 | C3 | 173.6° | 178.2° |
| C17 | N1 | C1 | C2 | 165.1° | 161.7° |
| N1 | C17 | C18 | H16 | 86.9° | 34.4° |
| N1 | C17 | C19 | H21 | 177.1° | 175.0° |
| N1 | C17 | C19 | H22 | 59.4° | 54.9° |
| C17 | N1 | C1 | H32 | 77.8° | 78.2° |
| C16 | C5 | C1 | N1 | 113.3° | 140.1° |
| C16 | C5 | C1 | C2 | 121.1° | 99.5° |
| C16 | C5 | C1 | H32 | 6.1° | 20.3° |
| C16 | C5 | C12 | H33 | 178.2° | 180.0° |
| C5 | C16 | C15 | H35 | 179.3° | 180.0° |
| C5 | C1 | N1 | C4 | 145.1° | 138.5° |
| C5 | C1 | N1 | C2 | 123.8° | 120.2° |
| C5 | C1 | N1 | H32 | 119.1° | 119.7° |
| C5 | C1 | C2 | H32 | 115.0° | 119.7° |
| C5 | C1 | C2 | C6 | 62.8° | 71.0° |
| C5 | C1 | C2 | O1 | 175.0° | 169.3° |
| C5 | C1 | C2 | H5 | 59.4° | 49.4° |
| C1 | C5 | C12 | H33 | 0.8° | 0.2° |
| C1 | C5 | C16 | H36 | 1.1° | 0.1° |
| C19 | S1 | O5 | C30 | 115.9° | 110.0° |
| C19 | S1 | O5 | O6 | 123.6° | 125.0° |
| C19 | S1 | C30 | C31 | 57.1° | 180.0° |
| C19 | S1 | C30 | O6 | 120.7° | 114.5° |
| C19 | S1 | C30 | C33 | 61.7° | 60.0° |
| C19 | S1 | C30 | C32 | 177.8° | 60.0° |
| S1 | C19 | C17 | H15 | 54.7° | 55.0° |
| S1 | C19 | H21 | H22 | 116.3° | 120.0° |
| N1 | C4 | O2 | C3 | 177.8° | 179.9° |
| C4 | N1 | C1 | C2 | 21.3° | 18.4° |
| N1 | C4 | C3 | C23 | 111.4° | 104.2° |
| N1 | C4 | C3 | O1 | 14.3° | 15.9° |
| N1 | C4 | C3 | C22 | 124.3° | 136.0° |
| C4 | N1 | C17 | H15 | 179.3° | 180.0° |
| C4 | N1 | C1 | H32 | 95.8° | 101.8° |
| C1 | N1 | C4 | O2 | 177.7° | 178.1° |
| C1 | N1 | C4 | C3 | 0.1° | 1.9° |
| N1 | C1 | C2 | H32 | 117.5° | 120.2° |
| N1 | C1 | C2 | C6 | 169.6° | 168.9° |
| N1 | C1 | C2 | O1 | 57.4° | 49.2° |
| N1 | C1 | C2 | H5 | 68.1° | 70.7° |
| C1 | N1 | C17 | H15 | 7.3° | 0.1° |
| O2 | C4 | C3 | C23 | 70.7° | 75.9° |
| O2 | C4 | C3 | O1 | 163.6° | 164.1° |
| O2 | C4 | C3 | C22 | 53.6° | 43.9° |
| C4 | C3 | C23 | O1 | 124.1° | 120.3° |
| C4 | C3 | C23 | C22 | 119.6° | 119.8° |
| C4 | C3 | O1 | C2 | 56.0° | 49.5° |
| C4 | C3 | O1 | C22 | 111.9° | 120.2° |
| C4 | C3 | C22 | C24 | 169.9° | 177.1° |
| C4 | C3 | C22 | H6 | 49.8° | 57.2° |
| C4 | C3 | C22 | H7 | 69.9° | 62.8° |
| C4 | C3 | C23 | H12 | 180.0° | 171.9° |
| C4 | C3 | C23 | H13 | 60.0° | 68.1° |
| C4 | C3 | C23 | H14 | 60.0° | 51.9° |
| C1 | C2 | C6 | O1 | 109.1° | 119.2° |
| C1 | C2 | C6 | H5 | 122.2° | 120.5° |
| C1 | C2 | O1 | H5 | 123.7° | 120.0° |
| C1 | C2 | C6 | C11 | 115.6° | 95.8° |
| C1 | C2 | O1 | C3 | 78.1° | 68.4° |
| C1 | C2 | C6 | C7 | 64.9° | 84.2° |
| C23 | C3 | O1 | C2 | 69.3° | 70.5° |
| C23 | C3 | O1 | C22 | 122.8° | 119.9° |
| C23 | C3 | C22 | C24 | 66.9° | 63.1° |
| C23 | C3 | C22 | H6 | 172.9° | 176.9° |
| C23 | C3 | C22 | H7 | 53.2° | 56.9° |
| C3 | C23 | H12 | H13 | 120.0° | 120.0° |
| C3 | C23 | H12 | H14 | 120.0° | 120.0° |
| C3 | C23 | H13 | H14 | 120.0° | 120.0° |
| C6 | C2 | O1 | H5 | 127.2° | 120.3° |
| C2 | C6 | C11 | C7 | 179.5° | 180.0° |
| C2 | C6 | C11 | C10 | 179.9° | 180.0° |
| C6 | C2 | O1 | C3 | 172.9° | 171.9° |
| C2 | C6 | C7 | C8 | 179.9° | 180.0° |
| C2 | C6 | C11 | H1 | 0.1° | 0.3° |
| C2 | C6 | C7 | H4 | 0.1° | 0.0° |
| C6 | C2 | C1 | H32 | 52.1° | 48.7° |
| O1 | C2 | C6 | C11 | 135.3° | 145.0° |
| C2 | O1 | C3 | C22 | 168.0° | 169.7° |
| O1 | C2 | C6 | C7 | 44.2° | 35.0° |
| O1 | C2 | C1 | H32 | 60.1° | 71.0° |
| O5 | S1 | C30 | C31 | 61.5° | 65.5° |
| O5 | S1 | C30 | O6 | 120.8° | 131.1° |
| O5 | S1 | C30 | C33 | 179.7° | 54.5° |
| O5 | S1 | C30 | C32 | 59.2° | 174.5° |
| O5 | S1 | C19 | H21 | 49.8° | 174.5° |
| O5 | S1 | C19 | H22 | 167.4° | 54.4° |
| C6 | C11 | C10 | H1 | 180.0° | 179.7° |
| C6 | C11 | C10 | CL1 | 179.7° | 180.0° |
| C6 | C11 | C10 | C9 | 0.7° | 0.0° |
| C11 | C6 | C7 | C8 | 0.5° | 0.0° |
| C11 | C6 | C7 | H4 | 179.5° | 180.0° |
| C11 | C6 | C2 | H5 | 6.6° | 24.7° |
| C11 | C10 | CL1 | C9 | 179.6° | 180.0° |
| C10 | C11 | C6 | C7 | 0.7° | 0.1° |
| C11 | C10 | C9 | C8 | 0.5° | 0.0° |
| C11 | C10 | C9 | H2 | 179.5° | 179.9° |
| O1 | C3 | C22 | C24 | 54.9° | 56.8° |
| C3 | O1 | C2 | H5 | 45.7° | 51.6° |
| O1 | C3 | C22 | H6 | 65.2° | 63.2° |
| O1 | C3 | C22 | H7 | 175.1° | 176.8° |
| O1 | C3 | C23 | H12 | 55.9° | 51.6° |
| O1 | C3 | C23 | H13 | 175.9° | 171.6° |
| O1 | C3 | C23 | H14 | 64.2° | 68.4° |
| C3 | C22 | C24 | H6 | 120.2° | 120.0° |
| C3 | C22 | C24 | H7 | 120.1° | 120.0° |
| C3 | C22 | C24 | N2 | 85.9° | 58.8° |
| C3 | C22 | C24 | C25 | 93.9° | 121.4° |
| C3 | C22 | H6 | H7 | 119.5° | 120.0° |
| C22 | C3 | C23 | H12 | 60.4° | 68.2° |
| C22 | C3 | C23 | H13 | 59.6° | 51.8° |
| C22 | C3 | C23 | H14 | 179.6° | 171.8° |
| CL1 | C10 | C9 | C8 | 179.9° | 180.0° |
| CL1 | C10 | C11 | H1 | 0.3° | 0.3° |
| CL1 | C10 | C9 | H2 | 0.1° | 0.0° |
| C31 | C30 | S1 | C33 | 118.8° | 120.0° |
| C31 | C30 | S1 | C32 | 120.7° | 120.0° |
| C31 | C30 | S1 | O6 | 177.7° | 65.5° |
| C31 | C30 | C33 | C32 | 122.6° | 120.0° |
| C31 | C30 | C32 | H23 | 180.0° | 180.0° |
| C31 | C30 | C32 | H24 | 60.0° | 60.0° |
| C31 | C30 | C32 | H25 | 60.0° | 60.0° |
| C31 | C30 | C33 | H26 | 180.0° | 60.0° |
| C31 | C30 | C33 | H27 | 60.0° | 60.0° |
| C31 | C30 | C33 | H28 | 60.0° | 180.0° |
| C30 | C31 | H29 | H30 | 120.0° | 120.0° |
| C30 | C31 | H29 | H31 | 120.0° | 120.0° |
| C30 | C31 | H30 | H31 | 120.0° | 120.1° |
| S1 | C30 | C33 | C32 | 119.5° | 120.0° |
| C30 | S1 | C19 | H21 | 69.8° | 60.0° |
| C30 | S1 | C19 | H22 | 47.9° | 60.0° |
| S1 | C30 | C32 | H23 | 60.5° | 60.0° |
| S1 | C30 | C32 | H24 | 59.4° | 180.0° |
| S1 | C30 | C32 | H25 | 179.4° | 60.0° |
| S1 | C30 | C33 | H26 | 62.1° | 60.0° |
| S1 | C30 | C33 | H27 | 178.0° | 180.0° |
| S1 | C30 | C33 | H28 | 57.9° | 60.0° |
| S1 | C30 | C31 | H29 | 180.0° | 60.0° |
| S1 | C30 | C31 | H30 | 60.0° | 180.0° |
| S1 | C30 | C31 | H31 | 60.0° | 59.9° |
| O6 | S1 | C30 | C33 | 59.0° | 174.5° |
| O6 | S1 | C30 | C32 | 61.5° | 54.5° |
| O6 | S1 | C19 | H21 | 171.7° | 54.5° |
| O6 | S1 | C19 | H22 | 70.6° | 174.5° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C7 | C6 | C11 | H1 | 179.3° | 179.7° |
| C6 | C7 | C8 | H3 | 179.7° | 180.0° |
| C7 | C6 | C2 | H5 | 172.9° | 155.3° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C10 | C9 | C8 | H2 | 180.0° | 179.9° |
| C9 | C10 | C11 | H1 | 179.3° | 179.7° |
| C10 | C9 | C8 | H3 | 179.7° | 180.0° |
| C33 | C30 | C32 | H23 | 57.9° | 60.0° |
| C33 | C30 | C32 | H24 | 177.9° | 60.0° |
| C33 | C30 | C32 | H25 | 62.1° | 180.0° |
| C30 | C33 | H26 | H27 | 120.0° | 120.0° |
| C30 | C33 | H26 | H28 | 120.0° | 120.0° |
| C30 | C33 | H27 | H28 | 120.0° | 120.0° |
| C33 | C30 | C31 | H29 | 62.7° | 180.0° |
| C33 | C30 | C31 | H30 | 177.3° | 60.0° |
| C33 | C30 | C31 | H31 | 57.3° | 60.1° |
| C30 | C32 | H23 | H24 | 120.0° | 120.0° |
| C30 | C32 | H23 | H25 | 120.0° | 120.0° |
| C30 | C32 | H24 | H25 | 120.0° | 120.0° |
| C32 | C30 | C33 | H26 | 57.4° | 180.0° |
| C32 | C30 | C33 | H27 | 62.5° | 60.0° |
| C32 | C30 | C33 | H28 | 177.4° | 60.0° |
| C32 | C30 | C31 | H29 | 60.0° | 60.0° |
| C32 | C30 | C31 | H30 | 59.9° | 60.0° |
| C32 | C30 | C31 | H31 | 179.9° | 180.0° |
| C22 | C24 | N2 | C25 | 179.8° | 179.8° |
| C22 | C24 | N2 | C28 | 179.8° | 179.7° |
| C22 | C24 | C25 | C26 | 179.6° | 180.0° |
| C24 | C22 | H6 | H7 | 119.6° | 120.0° |
| C22 | C24 | C25 | H8 | 0.5° | 0.0° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | H2 | 179.7° | 180.0° |
| C9 | C8 | C7 | H4 | 179.7° | 180.0° |
| N2 | C24 | C25 | C26 | 0.2° | 0.2° |
| C24 | N2 | C28 | C27 | 0.1° | 0.5° |
| N2 | C24 | C22 | H6 | 153.9° | 178.9° |
| N2 | C24 | C22 | H7 | 34.2° | 61.2° |
| N2 | C24 | C25 | H8 | 179.8° | 179.8° |
| C24 | N2 | C28 | H11 | 179.9° | 179.7° |
| C25 | C24 | N2 | C28 | 0.0° | 0.5° |
| C24 | C25 | C26 | H8 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.4° | 0.0° |
| C25 | C24 | C22 | H6 | 26.3° | 1.4° |
| C25 | C24 | C22 | H7 | 146.0° | 118.6° |
| C24 | C25 | C26 | H9 | 179.6° | 180.0° |
| N2 | C28 | C27 | H11 | 180.0° | 179.8° |
| N2 | C28 | C27 | C26 | 0.1° | 0.3° |
| N2 | C28 | C27 | C29 | 179.6° | 179.7° |
| C25 | C26 | C27 | C28 | 0.4° | 0.0° |
| C25 | C26 | C27 | H9 | 180.0° | 180.0° |
| C25 | C26 | C27 | C29 | 179.9° | 180.0° |
| C28 | C27 | C26 | C29 | 179.5° | 180.0° |
| C28 | C27 | C29 | O4 | 0.7° | 180.0° |
| C28 | C27 | C29 | O3 | 179.3° | 0.0° |
| C28 | C27 | C26 | H9 | 179.6° | 180.0° |
| C26 | C27 | C29 | O4 | 178.8° | 0.0° |
| C26 | C27 | C29 | O3 | 0.2° | 180.0° |
| C27 | C26 | C25 | H8 | 179.6° | 180.0° |
| C26 | C27 | C28 | H11 | 179.9° | 180.0° |
| C27 | C29 | O4 | O3 | 178.5° | 180.0° |
| C29 | C27 | C26 | H9 | 0.1° | 0.1° |
| C27 | C29 | O3 | H10 | 178.5° | 180.0° |
| C29 | C27 | C28 | H11 | 0.4° | 0.1° |
| O4 | C29 | O3 | H10 | 0.0° | 0.0° |
| H2 | C9 | C8 | H3 | 0.3° | 0.1° |
| H3 | C8 | C7 | H4 | 0.2° | 0.0° |
| H5 | C2 | C1 | H32 | 174.4° | 169.2° |
| H8 | C25 | C26 | H9 | 0.5° | 0.0° |
| H12 | C23 | H13 | H14 | 120.0° | 120.1° |
| H15 | C17 | C18 | H16 | 152.0° | 154.4° |
| H15 | C17 | C19 | H21 | 66.5° | 65.0° |
| H15 | C17 | C19 | H22 | 175.8° | 175.0° |
| H16 | C18 | C20 | H17 | 142.6° | 0.0° |
| H16 | C18 | C20 | H18 | 1.4° | 145.0° |
| H16 | C18 | C21 | H19 | 1.6° | 145.0° |
| H16 | C18 | C21 | H20 | 142.7° | 0.1° |
| H17 | C20 | C21 | H19 | 141.1° | 145.0° |
| H17 | C20 | C21 | H20 | 0.1° | 0.0° |
| H18 | C20 | C21 | H19 | 0.1° | 0.1° |
| H18 | C20 | C21 | H20 | 141.2° | 145.0° |
| H23 | C32 | H24 | H25 | 120.0° | 120.1° |
| H26 | C33 | H27 | H28 | 120.0° | 120.1° |
| H29 | C31 | H30 | H31 | 120.0° | 119.9° |
| H33 | C12 | C13 | H34 | 1.1° | 0.0° |
| H35 | C15 | C16 | H36 | 0.7° | 0.3° |
