RMQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C28 | sing | 1.74Å | 1.73Å | |
| F | C34 | sing | 1.40Å | 1.34Å | |
| C36 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
| C36 | C35 | sing | 1.38Å | 1.38Å | Aromatic |
| C37 | C38 | sing | 1.38Å | 1.37Å | Aromatic |
| F1 | C34 | sing | 1.40Å | 1.34Å | |
| C34 | C35 | sing | 1.51Å | 1.48Å | |
| C34 | C33 | sing | 1.51Å | 1.51Å | |
| C29 | C28 | doub | 1.38Å | 1.37Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C35 | C40 | doub | 1.38Å | 1.37Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.47Å | Aromatic |
| C38 | C39 | doub | 1.38Å | 1.37Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | N4 | sing | 1.35Å | 1.32Å | |
| C33 | O7 | doub | 1.21Å | 1.23Å | |
| N4 | C25 | sing | 1.46Å | 1.42Å | |
| C40 | C39 | sing | 1.38Å | 1.37Å | Aromatic |
| C27 | C26 | sing | 1.51Å | 1.50Å | |
| C27 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.51Å | 1.52Å | |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | O8 | doub | 1.21Å | 1.22Å | |
| C24 | N3 | sing | 1.35Å | 1.34Å | |
| C23 | C20 | sing | 1.53Å | 1.52Å | |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| N3 | C1 | sing | 1.40Å | 1.37Å | |
| C20 | O3 | sing | 1.45Å | 1.43Å | |
| C20 | C22 | sing | 1.53Å | 1.52Å | |
| O3 | C19 | sing | 1.35Å | 1.47Å | |
| O4 | C19 | doub | 1.22Å | 1.22Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C19 | N2 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C12 | sing | 1.53Å | 1.48Å | |
| C | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| N2 | C18 | sing | 1.47Å | 1.46Å | |
| O2 | C16 | sing | 1.43Å | 1.43Å | |
| O2 | C17 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| O5 | C15 | doub | 1.21Å | 1.24Å | |
| C15 | N1 | sing | 1.35Å | 1.34Å | |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | N1 | sing | 1.46Å | 1.43Å | |
| C11 | C10 | sing | 1.51Å | 1.49Å | |
| C4 | C6 | sing | 1.51Å | 1.50Å | |
| C10 | O6 | doub | 1.21Å | 1.22Å | |
| C10 | N | sing | 1.35Å | 1.33Å | |
| N | C7 | sing | 1.46Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| O1 | C9 | doub | 1.21Å | 1.24Å | |
| C9 | O | sing | 1.34Å | 1.26Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| 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 | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| C40 | H19 | sing | 1.08Å | 1.08Å | |
| C39 | H20 | sing | 1.08Å | 1.08Å | |
| C38 | H21 | sing | 1.08Å | 1.08Å | |
| C37 | H22 | sing | 1.08Å | 1.08Å | |
| C36 | H23 | sing | 1.08Å | 1.08Å | |
| C26 | H24 | sing | 1.09Å | 1.10Å | |
| C26 | H25 | sing | 1.09Å | 1.10Å | |
| C32 | H26 | sing | 1.08Å | 1.08Å | |
| C31 | H27 | sing | 1.08Å | 1.08Å | |
| C30 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| N3 | H30 | sing | 0.97Å | 1.00Å | |
| C | H31 | sing | 1.08Å | 1.08Å | |
| O | H32 | sing | 0.97Å | 0.95Å | |
| N | H33 | sing | 0.97Å | 1.00Å | |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| C12 | H35 | sing | 1.09Å | 1.10Å | |
| C14 | H36 | sing | 1.09Å | 1.10Å | |
| C14 | H37 | sing | 1.09Å | 1.10Å | |
| C14 | H38 | sing | 1.09Å | 1.10Å | |
| C13 | H39 | sing | 1.09Å | 1.10Å | |
| C13 | H40 | sing | 1.09Å | 1.10Å | |
| C13 | H41 | sing | 1.09Å | 1.10Å | |
| N1 | H42 | sing | 0.97Å | 1.00Å | |
| C16 | H43 | sing | 1.09Å | 1.10Å | |
| C16 | H44 | sing | 1.09Å | 1.10Å | |
| C18 | H45 | sing | 1.09Å | 1.10Å | |
| C18 | H46 | sing | 1.09Å | 1.10Å | |
| N2 | H47 | sing | 0.97Å | 1.00Å | |
| C23 | H48 | sing | 1.09Å | 1.10Å | |
| C23 | H49 | sing | 1.09Å | 1.10Å | |
| C23 | H50 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C28 | C29 | 115.6° | 119.9° |
| CL | C28 | C27 | 122.0° | 120.1° |
| F | C34 | F1 | 113.3° | 109.4° |
| F | C34 | C35 | 108.0° | 109.5° |
| F | C34 | C33 | 112.5° | 109.5° |
| C37 | C36 | C35 | 119.4° | 120.0° |
| C36 | C37 | C38 | 120.4° | 120.0° |
| C36 | C37 | H22 | 119.8° | 120.0° |
| C37 | C36 | H23 | 120.3° | 120.1° |
| C36 | C35 | C34 | 119.3° | 120.0° |
| C36 | C35 | C40 | 120.4° | 120.0° |
| C35 | C36 | H23 | 120.3° | 119.9° |
| C37 | C38 | C39 | 119.5° | 120.0° |
| C37 | C38 | H21 | 120.2° | 120.0° |
| C38 | C37 | H22 | 119.8° | 120.0° |
| F1 | C34 | C35 | 103.0° | 109.4° |
| F1 | C34 | C33 | 105.5° | 109.5° |
| C35 | C34 | C33 | 114.3° | 109.5° |
| C34 | C35 | C40 | 120.2° | 120.0° |
| C34 | C33 | N4 | 114.7° | 120.0° |
| C34 | C33 | O7 | 120.5° | 120.0° |
| C28 | C29 | C30 | 117.8° | 120.0° |
| C29 | C28 | C27 | 122.4° | 120.0° |
| C28 | C29 | H29 | 121.1° | 120.0° |
| C29 | C30 | C31 | 121.9° | 120.0° |
| C29 | C30 | H28 | 119.0° | 120.0° |
| C30 | C29 | H29 | 121.1° | 120.0° |
| C35 | C40 | C39 | 119.5° | 119.9° |
| C35 | C40 | H19 | 120.3° | 120.0° |
| C28 | C27 | C26 | 123.3° | 120.0° |
| C28 | C27 | C32 | 116.9° | 120.0° |
| C38 | C39 | C40 | 120.8° | 120.1° |
| C38 | C39 | H20 | 119.6° | 120.0° |
| C39 | C38 | H21 | 120.3° | 120.0° |
| C30 | C31 | C32 | 120.7° | 120.0° |
| C30 | C31 | H27 | 119.6° | 120.0° |
| C31 | C30 | H28 | 119.1° | 119.9° |
| N4 | C33 | O7 | 124.7° | 120.0° |
| C33 | N4 | C25 | 121.3° | 120.0° |
| C33 | N4 | H18 | 119.3° | 119.9° |
| N4 | C25 | C26 | 107.5° | 109.5° |
| N4 | C25 | C24 | 112.6° | 109.5° |
| N4 | C25 | H17 | 107.6° | 109.5° |
| C25 | N4 | H18 | 119.3° | 120.1° |
| C39 | C40 | H19 | 120.2° | 120.0° |
| C40 | C39 | H20 | 119.6° | 120.0° |
| C26 | C27 | C32 | 119.8° | 120.0° |
| C27 | C26 | C25 | 106.0° | 109.4° |
| C27 | C26 | H24 | 110.3° | 109.5° |
| C27 | C26 | H25 | 110.3° | 109.4° |
| C27 | C32 | C31 | 120.3° | 120.0° |
| C27 | C32 | H26 | 119.9° | 120.0° |
| C26 | C25 | C24 | 115.8° | 109.5° |
| C26 | C25 | H17 | 106.4° | 109.5° |
| C25 | C26 | H24 | 110.3° | 109.5° |
| C25 | C26 | H25 | 110.3° | 109.5° |
| C25 | C24 | O8 | 121.6° | 120.0° |
| C25 | C24 | N3 | 115.4° | 120.0° |
| C24 | C25 | H17 | 106.5° | 109.4° |
| C31 | C32 | H26 | 119.9° | 119.9° |
| C32 | C31 | H27 | 119.6° | 120.0° |
| O8 | C24 | N3 | 123.0° | 120.0° |
| C24 | N3 | C1 | 125.4° | 120.0° |
| C24 | N3 | H30 | 117.3° | 120.0° |
| C23 | C20 | C21 | 106.7° | 109.5° |
| C23 | C20 | O3 | 110.3° | 109.5° |
| C23 | C20 | C22 | 113.2° | 109.5° |
| C20 | C23 | H48 | 109.5° | 109.5° |
| C20 | C23 | H49 | 109.5° | 109.5° |
| C20 | C23 | H50 | 109.4° | 109.5° |
| C21 | C20 | O3 | 107.8° | 109.5° |
| C21 | C20 | C22 | 110.8° | 109.5° |
| C20 | C21 | H11 | 109.5° | 109.5° |
| C20 | C21 | H12 | 109.5° | 109.5° |
| C20 | C21 | H13 | 109.5° | 109.4° |
| N3 | C1 | C2 | 124.4° | 120.1° |
| N3 | C1 | C | 119.3° | 120.0° |
| C1 | N3 | H30 | 117.3° | 120.0° |
| O3 | C20 | C22 | 108.0° | 109.4° |
| C20 | O3 | C19 | 124.4° | 117.0° |
| C20 | C22 | H14 | 109.5° | 109.5° |
| C20 | C22 | H15 | 109.5° | 109.5° |
| C20 | C22 | H16 | 109.5° | 109.5° |
| O3 | C19 | O4 | 117.4° | 120.0° |
| O3 | C19 | N2 | 117.3° | 119.9° |
| O4 | C19 | N2 | 125.3° | 120.0° |
| C2 | C1 | C | 116.2° | 119.8° |
| C1 | C2 | C3 | 121.1° | 120.0° |
| C1 | C2 | H1 | 119.4° | 120.0° |
| C1 | C | C5 | 122.6° | 119.9° |
| C1 | C | H31 | 118.7° | 120.1° |
| C13 | C12 | C14 | 107.1° | 109.5° |
| C13 | C12 | C11 | 109.8° | 109.4° |
| C13 | C12 | H35 | 108.8° | 109.5° |
| C12 | C13 | H39 | 109.5° | 109.5° |
| C12 | C13 | H40 | 109.5° | 109.4° |
| C12 | C13 | H41 | 109.5° | 109.5° |
| C19 | N2 | C18 | 124.7° | 119.9° |
| C19 | N2 | H47 | 117.6° | 120.0° |
| C2 | C3 | C4 | 122.0° | 120.0° |
| C3 | C2 | H1 | 119.5° | 120.0° |
| C2 | C3 | H2 | 119.0° | 120.0° |
| C14 | C12 | C11 | 112.8° | 109.5° |
| C14 | C12 | H35 | 109.3° | 109.5° |
| C12 | C14 | H36 | 109.5° | 109.5° |
| C12 | C14 | H37 | 109.4° | 109.4° |
| C12 | C14 | H38 | 109.5° | 109.5° |
| C | C5 | C4 | 120.5° | 120.1° |
| C | C5 | H3 | 119.8° | 119.9° |
| C5 | C | H31 | 118.7° | 120.0° |
| C12 | C11 | N1 | 98.4° | 109.5° |
| C12 | C11 | C10 | 109.9° | 109.4° |
| C12 | C11 | H34 | 111.0° | 109.5° |
| C11 | C12 | H35 | 109.0° | 109.5° |
| N2 | C18 | C17 | 114.3° | 109.4° |
| N2 | C18 | H45 | 108.3° | 109.5° |
| N2 | C18 | H46 | 108.2° | 109.5° |
| C18 | N2 | H47 | 117.7° | 120.0° |
| C16 | O2 | C17 | 115.3° | 114.0° |
| O2 | C16 | C15 | 104.7° | 109.5° |
| O2 | C16 | H43 | 110.7° | 109.4° |
| O2 | C16 | H44 | 110.7° | 109.5° |
| O2 | C17 | C18 | 111.2° | 109.4° |
| O2 | C17 | H9 | 109.0° | 109.5° |
| O2 | C17 | H10 | 109.0° | 109.5° |
| C3 | C4 | C5 | 117.7° | 120.2° |
| C3 | C4 | C6 | 121.8° | 119.9° |
| C4 | C3 | H2 | 119.0° | 120.0° |
| C16 | C15 | O5 | 121.1° | 120.0° |
| C16 | C15 | N1 | 109.7° | 120.0° |
| C15 | C16 | H43 | 110.7° | 109.5° |
| C15 | C16 | H44 | 110.7° | 109.5° |
| C18 | C17 | H9 | 109.0° | 109.5° |
| C18 | C17 | H10 | 109.0° | 109.4° |
| C17 | C18 | H45 | 108.2° | 109.4° |
| C17 | C18 | H46 | 108.2° | 109.5° |
| O5 | C15 | N1 | 128.8° | 120.0° |
| C15 | N1 | C11 | 124.7° | 120.0° |
| C15 | N1 | H42 | 117.7° | 120.0° |
| C5 | C4 | C6 | 120.5° | 119.9° |
| C4 | C5 | H3 | 119.8° | 120.0° |
| N1 | C11 | C10 | 113.5° | 109.5° |
| N1 | C11 | H34 | 112.1° | 109.5° |
| C11 | N1 | H42 | 117.7° | 120.0° |
| C11 | C10 | O6 | 118.1° | 120.0° |
| C11 | C10 | N | 117.7° | 120.0° |
| C10 | C11 | H34 | 111.3° | 109.5° |
| C4 | C6 | C7 | 108.6° | 109.4° |
| C4 | C6 | H4 | 109.7° | 109.5° |
| C4 | C6 | H5 | 109.7° | 109.5° |
| O6 | C10 | N | 124.1° | 120.0° |
| C10 | N | C7 | 120.8° | 120.0° |
| C10 | N | H33 | 119.6° | 120.0° |
| N | C7 | C6 | 111.7° | 109.5° |
| N | C7 | C8 | 112.9° | 109.5° |
| N | C7 | H6 | 108.0° | 109.4° |
| C7 | N | H33 | 119.6° | 120.1° |
| C6 | C7 | C8 | 109.5° | 109.5° |
| C7 | C6 | H4 | 109.7° | 109.5° |
| C7 | C6 | H5 | 109.7° | 109.5° |
| C6 | C7 | H6 | 107.2° | 109.5° |
| C7 | C8 | C9 | 108.1° | 109.5° |
| C8 | C7 | H6 | 107.3° | 109.5° |
| C7 | C8 | H7 | 109.8° | 109.5° |
| C7 | C8 | H8 | 109.8° | 109.5° |
| C8 | C9 | O1 | 114.0° | 120.0° |
| C8 | C9 | O | 121.3° | 120.0° |
| C9 | C8 | H7 | 109.8° | 109.4° |
| C9 | C8 | H8 | 109.8° | 109.5° |
| O1 | C9 | O | 124.7° | 120.0° |
| C9 | O | H32 | 109.5° | 117.0° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H13 | 109.5° | 109.5° |
| H12 | C21 | H13 | 109.4° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.5° |
| H14 | C22 | H16 | 109.5° | 109.5° |
| H15 | C22 | H16 | 109.4° | 109.4° |
| H24 | C26 | H25 | 109.5° | 109.5° |
| H36 | C14 | H37 | 109.5° | 109.4° |
| H36 | C14 | H38 | 109.5° | 109.6° |
| H37 | C14 | H38 | 109.5° | 109.5° |
| H39 | C13 | H40 | 109.5° | 109.5° |
| H39 | C13 | H41 | 109.5° | 109.5° |
| H40 | C13 | H41 | 109.5° | 109.5° |
| H43 | C16 | H44 | 109.4° | 109.5° |
| H45 | C18 | H46 | 109.5° | 109.5° |
| H48 | C23 | H49 | 109.5° | 109.4° |
| H48 | C23 | H50 | 109.5° | 109.5° |
| H49 | C23 | H50 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C28 | C29 | C27 | 179.5° | 179.5° |
| CL | C28 | C29 | C30 | 179.5° | 180.0° |
| CL | C28 | C27 | C26 | 1.9° | 0.2° |
| CL | C28 | C27 | C32 | 179.8° | 179.9° |
| CL | C28 | C29 | H29 | 0.5° | 0.5° |
| F | C34 | C35 | C36 | 26.6° | 149.7° |
| F | C34 | F1 | C35 | 116.4° | 120.0° |
| F | C34 | F1 | C33 | 123.5° | 120.0° |
| F | C34 | C35 | C33 | 126.0° | 120.0° |
| F | C34 | C35 | C40 | 157.1° | 30.0° |
| F | C34 | C33 | N4 | 2.5° | 35.0° |
| F | C34 | C33 | O7 | 174.3° | 145.1° |
| C37 | C36 | C35 | H23 | 180.0° | 179.4° |
| C36 | C37 | C38 | H22 | 180.0° | 179.7° |
| C37 | C36 | C35 | C34 | 176.9° | 179.7° |
| C37 | C36 | C35 | C40 | 0.5° | 0.6° |
| C36 | C37 | C38 | C39 | 0.4° | 0.3° |
| C36 | C37 | C38 | H21 | 179.6° | 179.7° |
| C35 | C36 | C37 | C38 | 0.4° | 0.6° |
| C36 | C35 | C34 | F1 | 93.5° | 29.7° |
| C36 | C35 | C34 | C40 | 176.4° | 179.7° |
| C36 | C35 | C34 | C33 | 152.6° | 90.3° |
| C36 | C35 | C40 | C39 | 0.6° | 0.3° |
| C36 | C35 | C40 | H19 | 179.4° | 179.7° |
| C35 | C36 | C37 | H22 | 179.6° | 179.7° |
| C37 | C38 | C39 | H21 | 180.0° | 180.0° |
| C37 | C38 | C39 | C40 | 0.5° | 0.0° |
| C37 | C38 | C39 | H20 | 179.5° | 180.0° |
| C38 | C37 | C36 | H23 | 179.6° | 180.0° |
| F1 | C34 | C35 | C33 | 113.9° | 120.0° |
| F1 | C34 | C35 | C40 | 82.9° | 150.0° |
| F1 | C34 | C33 | N4 | 126.5° | 85.0° |
| F1 | C34 | C33 | O7 | 50.3° | 95.0° |
| C35 | C34 | C33 | N4 | 121.1° | 155.0° |
| C35 | C34 | C33 | O7 | 62.0° | 25.0° |
| C34 | C35 | C40 | C39 | 177.0° | 180.0° |
| C34 | C35 | C40 | H19 | 3.1° | 0.0° |
| C34 | C35 | C36 | H23 | 3.1° | 0.3° |
| C33 | C34 | C35 | C40 | 31.0° | 90.0° |
| C34 | C33 | N4 | O7 | 176.7° | 179.9° |
| C34 | C33 | N4 | C25 | 170.6° | 180.0° |
| C34 | C33 | N4 | H18 | 9.4° | 0.0° |
| C28 | C29 | C30 | H29 | 180.0° | 179.5° |
| C28 | C29 | C30 | C31 | 0.7° | 0.3° |
| C29 | C28 | C27 | C26 | 178.6° | 179.7° |
| C29 | C28 | C27 | C32 | 0.7° | 0.6° |
| C28 | C29 | C30 | H28 | 179.3° | 179.7° |
| C30 | C29 | C28 | C27 | 0.0° | 0.6° |
| C29 | C30 | C31 | H28 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.8° | 0.0° |
| C29 | C30 | C31 | H27 | 179.2° | 180.0° |
| C35 | C40 | C39 | C38 | 0.6° | 0.0° |
| C35 | C40 | C39 | H19 | 180.0° | 180.0° |
| C35 | C40 | C39 | H20 | 179.3° | 180.0° |
| C40 | C35 | C36 | H23 | 179.4° | 180.0° |
| C28 | C27 | C26 | C32 | 177.9° | 179.7° |
| C28 | C27 | C26 | C25 | 106.6° | 80.3° |
| C28 | C27 | C32 | C31 | 0.6° | 0.3° |
| C28 | C27 | C26 | H24 | 133.9° | 159.7° |
| C28 | C27 | C26 | H25 | 12.8° | 39.7° |
| C28 | C27 | C32 | H26 | 179.3° | 179.7° |
| C27 | C28 | C29 | H29 | 180.0° | 180.0° |
| C38 | C39 | C40 | H20 | 180.0° | 180.0° |
| C38 | C39 | C40 | H19 | 179.4° | 180.0° |
| C39 | C38 | C37 | H22 | 179.6° | 180.0° |
| C30 | C31 | C32 | C27 | 0.1° | 0.0° |
| C30 | C31 | C32 | H27 | 180.0° | 180.0° |
| C30 | C31 | C32 | H26 | 180.0° | 180.0° |
| C31 | C30 | C29 | H29 | 179.2° | 179.7° |
| C33 | N4 | C25 | H18 | 180.0° | 180.0° |
| C33 | N4 | C25 | C26 | 154.5° | 85.0° |
| C33 | N4 | C25 | C24 | 76.8° | 155.0° |
| C33 | N4 | C25 | H17 | 40.2° | 35.0° |
| O7 | C33 | N4 | C25 | 6.1° | 0.0° |
| O7 | C33 | N4 | H18 | 173.9° | 179.9° |
| N4 | C25 | C26 | C27 | 108.4° | 65.0° |
| N4 | C25 | C26 | C24 | 126.9° | 120.0° |
| N4 | C25 | C26 | H17 | 115.1° | 120.0° |
| N4 | C25 | C24 | H17 | 117.7° | 120.0° |
| N4 | C25 | C24 | O8 | 48.9° | 0.1° |
| N4 | C25 | C24 | N3 | 130.0° | 180.0° |
| N4 | C25 | C26 | H24 | 132.1° | 55.0° |
| N4 | C25 | C26 | H25 | 11.0° | 175.0° |
| C40 | C39 | C38 | H21 | 179.5° | 180.0° |
| C27 | C26 | C25 | H24 | 119.5° | 120.0° |
| C27 | C26 | C25 | H25 | 119.4° | 119.9° |
| C27 | C26 | C25 | C24 | 124.7° | 175.0° |
| C26 | C27 | C32 | C31 | 178.6° | 180.0° |
| C27 | C26 | C25 | H17 | 6.6° | 55.0° |
| C27 | C26 | H24 | H25 | 121.6° | 119.9° |
| C26 | C27 | C32 | H26 | 1.3° | 0.1° |
| C32 | C27 | C26 | C25 | 71.2° | 100.0° |
| C27 | C32 | C31 | H26 | 180.0° | 179.9° |
| C32 | C27 | C26 | H24 | 48.2° | 20.0° |
| C32 | C27 | C26 | H25 | 169.3° | 140.0° |
| C27 | C32 | C31 | H27 | 179.9° | 180.0° |
| C26 | C25 | C24 | H17 | 118.0° | 120.0° |
| C26 | C25 | C24 | O8 | 75.3° | 120.0° |
| C26 | C25 | C24 | N3 | 105.7° | 60.0° |
| C26 | C25 | N4 | H18 | 25.5° | 95.0° |
| C25 | C26 | H24 | H25 | 121.6° | 120.1° |
| C25 | C24 | O8 | N3 | 178.9° | 179.9° |
| C25 | C24 | N3 | C1 | 178.5° | 174.8° |
| C24 | C25 | N4 | H18 | 103.2° | 25.1° |
| C24 | C25 | C26 | H24 | 5.2° | 65.0° |
| C24 | C25 | C26 | H25 | 115.9° | 55.0° |
| C25 | C24 | N3 | H30 | 1.4° | 5.1° |
| C32 | C31 | C30 | H28 | 179.2° | 180.0° |
| O8 | C24 | N3 | C1 | 2.5° | 5.3° |
| O8 | C24 | C25 | H17 | 166.7° | 120.0° |
| O8 | C24 | N3 | H30 | 177.5° | 174.8° |
| C24 | N3 | C1 | H30 | 180.0° | 180.0° |
| C24 | N3 | C1 | C2 | 19.8° | 146.7° |
| C24 | N3 | C1 | C | 155.3° | 33.9° |
| N3 | C24 | C25 | H17 | 12.3° | 60.0° |
| C23 | C20 | C21 | O3 | 118.4° | 120.0° |
| C23 | C20 | C21 | C22 | 123.7° | 120.0° |
| C23 | C20 | O3 | C22 | 124.2° | 120.0° |
| C23 | C20 | O3 | C19 | 62.4° | 60.0° |
| C23 | C20 | C21 | H11 | 180.0° | 180.0° |
| C23 | C20 | C21 | H12 | 60.0° | 60.0° |
| C23 | C20 | C21 | H13 | 60.0° | 60.0° |
| C23 | C20 | C22 | H14 | 180.0° | 180.0° |
| C23 | C20 | C22 | H15 | 60.0° | 60.0° |
| C23 | C20 | C22 | H16 | 60.0° | 60.0° |
| C20 | C23 | H48 | H49 | 120.0° | 120.0° |
| C20 | C23 | H48 | H50 | 120.0° | 120.0° |
| C20 | C23 | H49 | H50 | 120.0° | 120.0° |
| C21 | C20 | O3 | C22 | 119.7° | 120.0° |
| C21 | C20 | O3 | C19 | 178.6° | 60.1° |
| C20 | C21 | H11 | H12 | 120.0° | 120.0° |
| C20 | C21 | H11 | H13 | 120.0° | 120.0° |
| C20 | C21 | H12 | H13 | 120.0° | 119.9° |
| C21 | C20 | C22 | H14 | 60.2° | 60.0° |
| C21 | C20 | C22 | H15 | 59.8° | 180.0° |
| C21 | C20 | C22 | H16 | 179.8° | 60.0° |
| C21 | C20 | C23 | H48 | 180.0° | 60.0° |
| C21 | C20 | C23 | H49 | 60.0° | 180.0° |
| C21 | C20 | C23 | H50 | 60.0° | 60.0° |
| N3 | C1 | C2 | C | 175.3° | 179.4° |
| N3 | C1 | C2 | C3 | 174.9° | 180.0° |
| N3 | C1 | C | C5 | 175.9° | 180.0° |
| N3 | C1 | C2 | H1 | 5.1° | 0.3° |
| N3 | C1 | C | H31 | 4.1° | 0.0° |
| C20 | O3 | C19 | O4 | 45.0° | 0.0° |
| C20 | O3 | C19 | N2 | 135.8° | 180.0° |
| O3 | C20 | C21 | H11 | 61.6° | 60.0° |
| O3 | C20 | C21 | H12 | 58.4° | 180.0° |
| O3 | C20 | C21 | H13 | 178.4° | 60.1° |
| O3 | C20 | C22 | H14 | 57.6° | 60.0° |
| O3 | C20 | C22 | H15 | 177.6° | 60.0° |
| O3 | C20 | C22 | H16 | 62.4° | 180.0° |
| O3 | C20 | C23 | H48 | 63.2° | 180.0° |
| O3 | C20 | C23 | H49 | 176.8° | 60.0° |
| O3 | C20 | C23 | H50 | 56.8° | 60.0° |
| C22 | C20 | O3 | C19 | 61.7° | 179.9° |
| C22 | C20 | C21 | H11 | 56.3° | 60.0° |
| C22 | C20 | C21 | H12 | 176.4° | 60.0° |
| C22 | C20 | C21 | H13 | 63.7° | 180.0° |
| C20 | C22 | H14 | H15 | 120.0° | 120.1° |
| C20 | C22 | H14 | H16 | 120.0° | 120.0° |
| C20 | C22 | H15 | H16 | 120.0° | 120.0° |
| C22 | C20 | C23 | H48 | 57.9° | 60.0° |
| C22 | C20 | C23 | H49 | 62.1° | 60.0° |
| C22 | C20 | C23 | H50 | 177.9° | 180.0° |
| O3 | C19 | O4 | N2 | 179.1° | 180.0° |
| O3 | C19 | N2 | C18 | 178.4° | 179.9° |
| O3 | C19 | N2 | H47 | 1.6° | 0.0° |
| O4 | C19 | N2 | C18 | 2.5° | 0.0° |
| O4 | C19 | N2 | H47 | 177.5° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C2 | C1 | C | C5 | 0.4° | 0.5° |
| C1 | C2 | C3 | C4 | 0.5° | 0.3° |
| C1 | C2 | C3 | H2 | 179.4° | 179.7° |
| C2 | C1 | N3 | H30 | 160.2° | 33.4° |
| C2 | C1 | C | H31 | 179.6° | 179.4° |
| C | C1 | C2 | C3 | 0.4° | 0.5° |
| C1 | C | C5 | H31 | 180.0° | 180.0° |
| C1 | C | C5 | C4 | 1.1° | 0.3° |
| C | C1 | C2 | H1 | 179.6° | 179.7° |
| C1 | C | C5 | H3 | 178.9° | 179.8° |
| C | C1 | N3 | H30 | 24.7° | 146.1° |
| C13 | C12 | C14 | C11 | 120.9° | 120.0° |
| C13 | C12 | C14 | H35 | 117.7° | 120.0° |
| C13 | C12 | C11 | H35 | 119.1° | 120.0° |
| C13 | C12 | C11 | N1 | 72.5° | 56.7° |
| C13 | C12 | C11 | C10 | 168.7° | 176.7° |
| C13 | C12 | C11 | H34 | 45.2° | 63.3° |
| C13 | C12 | C14 | H36 | 180.0° | 60.8° |
| C13 | C12 | C14 | H37 | 60.0° | 59.2° |
| C13 | C12 | C14 | H38 | 60.0° | 179.1° |
| C12 | C13 | H39 | H40 | 120.0° | 120.0° |
| C12 | C13 | H39 | H41 | 120.0° | 120.0° |
| C12 | C13 | H40 | H41 | 120.0° | 120.0° |
| C19 | N2 | C18 | H47 | 180.0° | 180.0° |
| C19 | N2 | C18 | C17 | 85.7° | 180.0° |
| C19 | N2 | C18 | H45 | 153.6° | 60.0° |
| C19 | N2 | C18 | H46 | 35.0° | 60.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C6 | 179.5° | 180.0° |
| C14 | C12 | C11 | H35 | 121.5° | 120.0° |
| C14 | C12 | C11 | N1 | 168.2° | 176.7° |
| C14 | C12 | C11 | C10 | 49.4° | 63.3° |
| C14 | C12 | C11 | H34 | 74.2° | 56.7° |
| C12 | C14 | H36 | H37 | 120.0° | 119.9° |
| C12 | C14 | H36 | H38 | 120.0° | 120.1° |
| C12 | C14 | H37 | H38 | 120.0° | 120.0° |
| C14 | C12 | C13 | H39 | 180.0° | 179.9° |
| C14 | C12 | C13 | H40 | 60.0° | 60.1° |
| C14 | C12 | C13 | H41 | 60.0° | 59.9° |
| C | C5 | C4 | C3 | 0.9° | 0.0° |
| C | C5 | C4 | H3 | 180.0° | 180.0° |
| C | C5 | C4 | C6 | 178.8° | 180.0° |
| C12 | C11 | N1 | C15 | 87.3° | 85.0° |
| C12 | C11 | N1 | C10 | 116.0° | 120.0° |
| C12 | C11 | N1 | H34 | 116.8° | 120.0° |
| C12 | C11 | C10 | H34 | 123.4° | 120.0° |
| C12 | C11 | C10 | O6 | 73.6° | 109.2° |
| C12 | C11 | C10 | N | 103.1° | 70.9° |
| C11 | C12 | C14 | H36 | 59.1° | 59.2° |
| C11 | C12 | C14 | H37 | 60.9° | 179.1° |
| C11 | C12 | C14 | H38 | 179.1° | 60.9° |
| C11 | C12 | C13 | H39 | 57.2° | 60.0° |
| C11 | C12 | C13 | H40 | 177.2° | 180.0° |
| C11 | C12 | C13 | H41 | 62.8° | 60.0° |
| C12 | C11 | N1 | H42 | 92.6° | 95.0° |
| N2 | C18 | C17 | O2 | 42.1° | 65.0° |
| N2 | C18 | C17 | H45 | 120.7° | 120.0° |
| N2 | C18 | C17 | H46 | 120.7° | 120.0° |
| N2 | C18 | C17 | H9 | 78.2° | 55.0° |
| N2 | C18 | C17 | H10 | 162.3° | 175.0° |
| N2 | C18 | H45 | H46 | 117.8° | 120.1° |
| O2 | C16 | C15 | H43 | 119.3° | 119.9° |
| O2 | C16 | C15 | H44 | 119.3° | 120.1° |
| C16 | O2 | C17 | C18 | 147.8° | 179.9° |
| O2 | C16 | C15 | O5 | 154.3° | 0.1° |
| O2 | C16 | C15 | N1 | 18.7° | 179.9° |
| C16 | O2 | C17 | H9 | 92.0° | 60.1° |
| C16 | O2 | C17 | H10 | 27.6° | 60.0° |
| O2 | C16 | H43 | H44 | 122.2° | 120.1° |
| C17 | O2 | C16 | C15 | 138.1° | 180.0° |
| O2 | C17 | C18 | H9 | 120.2° | 120.0° |
| O2 | C17 | C18 | H10 | 120.2° | 120.0° |
| O2 | C17 | H9 | H10 | 119.3° | 120.0° |
| C17 | O2 | C16 | H43 | 18.9° | 60.0° |
| C17 | O2 | C16 | H44 | 102.6° | 60.0° |
| O2 | C17 | C18 | H45 | 78.7° | 175.0° |
| O2 | C17 | C18 | H46 | 162.8° | 55.0° |
| C3 | C4 | C5 | C6 | 179.7° | 179.9° |
| C3 | C4 | C6 | C7 | 100.2° | 84.6° |
| C4 | C3 | C2 | H1 | 179.5° | 180.0° |
| C3 | C4 | C5 | H3 | 179.0° | 179.9° |
| C3 | C4 | C6 | H4 | 19.6° | 155.5° |
| C3 | C4 | C6 | H5 | 139.9° | 35.4° |
| C16 | C15 | O5 | N1 | 171.6° | 180.0° |
| C16 | C15 | N1 | C11 | 152.3° | 180.0° |
| C16 | C15 | N1 | H42 | 27.6° | 0.0° |
| C15 | C16 | H43 | H44 | 122.2° | 120.0° |
| C18 | C17 | H9 | H10 | 119.2° | 120.0° |
| C17 | C18 | H45 | H46 | 117.8° | 120.0° |
| C17 | C18 | N2 | H47 | 94.3° | 0.1° |
| O5 | C15 | N1 | C11 | 20.0° | 0.0° |
| O5 | C15 | N1 | H42 | 160.0° | 180.0° |
| O5 | C15 | C16 | H43 | 86.4° | 120.0° |
| O5 | C15 | C16 | H44 | 35.1° | 120.0° |
| C15 | N1 | C11 | H42 | 180.0° | 180.0° |
| C15 | N1 | C11 | C10 | 156.6° | 155.0° |
| C15 | N1 | C11 | H34 | 29.5° | 35.0° |
| N1 | C15 | C16 | H43 | 100.6° | 60.0° |
| N1 | C15 | C16 | H44 | 138.0° | 60.0° |
| C5 | C4 | C6 | C7 | 79.4° | 95.5° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C5 | C4 | C6 | H4 | 160.7° | 24.5° |
| C5 | C4 | C6 | H5 | 40.4° | 144.5° |
| C4 | C5 | C | H31 | 178.9° | 179.7° |
| N1 | C11 | C10 | H34 | 127.5° | 120.0° |
| N1 | C11 | C10 | O6 | 35.5° | 10.9° |
| N1 | C11 | C10 | N | 147.8° | 169.1° |
| N1 | C11 | C12 | H35 | 46.6° | 63.3° |
| C11 | C10 | O6 | N | 176.5° | 179.9° |
| C11 | C10 | N | C7 | 171.0° | 175.6° |
| C11 | C10 | N | H33 | 9.0° | 4.5° |
| C10 | C11 | C12 | H35 | 72.2° | 56.7° |
| C10 | C11 | N1 | H42 | 23.4° | 25.0° |
| C4 | C6 | C7 | N | 66.6° | 65.8° |
| C4 | C6 | C7 | H4 | 119.9° | 120.0° |
| C4 | C6 | C7 | H5 | 119.9° | 120.0° |
| C4 | C6 | C7 | C8 | 167.6° | 174.2° |
| C6 | C4 | C3 | H2 | 0.4° | 0.1° |
| C6 | C4 | C5 | H3 | 1.3° | 0.0° |
| C4 | C6 | H4 | H5 | 120.4° | 120.0° |
| C4 | C6 | C7 | H6 | 51.6° | 54.2° |
| O6 | C10 | N | C7 | 5.5° | 4.4° |
| O6 | C10 | N | H33 | 174.5° | 175.6° |
| O6 | C10 | C11 | H34 | 163.1° | 130.9° |
| C10 | N | C7 | H33 | 180.0° | 179.9° |
| C10 | N | C7 | C6 | 134.4° | 58.1° |
| C10 | N | C7 | C8 | 101.8° | 61.9° |
| C10 | N | C7 | H6 | 16.7° | 178.1° |
| N | C10 | C11 | H34 | 20.2° | 49.1° |
| N | C7 | C6 | C8 | 125.8° | 120.1° |
| N | C7 | C6 | H6 | 118.1° | 119.9° |
| N | C7 | C8 | H6 | 118.9° | 120.0° |
| N | C7 | C8 | C9 | 64.0° | 65.9° |
| N | C7 | C6 | H4 | 53.3° | 54.2° |
| N | C7 | C6 | H5 | 173.5° | 174.2° |
| N | C7 | C8 | H7 | 176.2° | 54.0° |
| N | C7 | C8 | H8 | 55.8° | 174.0° |
| C6 | C7 | C8 | H6 | 116.1° | 120.0° |
| C6 | C7 | C8 | C9 | 61.0° | 174.0° |
| C7 | C6 | H4 | H5 | 120.4° | 120.0° |
| C6 | C7 | C8 | H7 | 58.7° | 66.0° |
| C6 | C7 | C8 | H8 | 179.2° | 54.0° |
| C6 | C7 | N | H33 | 45.7° | 122.0° |
| C7 | C8 | C9 | H7 | 119.8° | 120.0° |
| C7 | C8 | C9 | H8 | 119.8° | 120.0° |
| C7 | C8 | C9 | O1 | 70.0° | 3.7° |
| C7 | C8 | C9 | O | 108.7° | 176.2° |
| C8 | C7 | C6 | H4 | 72.5° | 65.9° |
| C8 | C7 | C6 | H5 | 47.8° | 54.2° |
| C7 | C8 | H7 | H8 | 120.6° | 120.0° |
| C8 | C7 | N | H33 | 78.2° | 118.0° |
| C8 | C9 | O1 | O | 178.6° | 179.9° |
| C9 | C8 | C7 | H6 | 177.1° | 54.0° |
| C9 | C8 | H7 | H8 | 120.6° | 120.0° |
| C8 | C9 | O | H32 | 178.5° | 180.0° |
| O1 | C9 | C8 | H7 | 170.3° | 116.3° |
| O1 | C9 | C8 | H8 | 49.8° | 123.7° |
| O1 | C9 | O | H32 | 0.0° | 0.1° |
| O | C9 | C8 | H7 | 11.1° | 63.8° |
| O | C9 | C8 | H8 | 131.5° | 56.2° |
| H1 | C2 | C3 | H2 | 0.6° | 0.0° |
| H3 | C5 | C | H31 | 1.1° | 0.3° |
| H4 | C6 | C7 | H6 | 171.4° | 174.1° |
| H5 | C6 | C7 | H6 | 68.3° | 65.8° |
| H6 | C7 | C8 | H7 | 57.3° | 174.0° |
| H6 | C7 | C8 | H8 | 63.1° | 66.0° |
| H6 | C7 | N | H33 | 163.3° | 2.0° |
| H9 | C17 | C18 | H45 | 161.1° | 65.0° |
| H9 | C17 | C18 | H46 | 42.5° | 175.0° |
| H10 | C17 | C18 | H45 | 41.6° | 55.0° |
| H10 | C17 | C18 | H46 | 77.0° | 65.0° |
| H11 | C21 | H12 | H13 | 120.0° | 120.1° |
| H14 | C22 | H15 | H16 | 120.0° | 120.0° |
| H17 | C25 | N4 | H18 | 139.8° | 145.0° |
| H17 | C25 | C26 | H24 | 112.9° | 175.0° |
| H17 | C25 | C26 | H25 | 126.1° | 64.9° |
| H19 | C40 | C39 | H20 | 0.6° | 0.0° |
| H20 | C39 | C38 | H21 | 0.6° | 0.0° |
| H21 | C38 | C37 | H22 | 0.4° | 0.0° |
| H22 | C37 | C36 | H23 | 0.4° | 0.3° |
| H26 | C32 | C31 | H27 | 0.0° | 0.1° |
| H27 | C31 | C30 | H28 | 0.8° | 0.0° |
| H28 | C30 | C29 | H29 | 0.7° | 0.2° |
| H34 | C11 | C12 | H35 | 164.3° | 176.7° |
| H34 | C11 | N1 | H42 | 150.5° | 145.0° |
| H35 | C12 | C14 | H36 | 62.3° | 179.2° |
| H35 | C12 | C14 | H37 | 177.7° | 60.9° |
| H35 | C12 | C14 | H38 | 57.7° | 59.1° |
| H35 | C12 | C13 | H39 | 62.0° | 60.0° |
| H35 | C12 | C13 | H40 | 58.0° | 60.0° |
| H35 | C12 | C13 | H41 | 178.0° | NaN° |
| H36 | C14 | H37 | H38 | 120.0° | 120.1° |
| H39 | C13 | H40 | H41 | 120.0° | 120.0° |
| H45 | C18 | N2 | H47 | 26.4° | 120.0° |
| H46 | C18 | N2 | H47 | 145.0° | 119.9° |
| H48 | C23 | H49 | H50 | 120.0° | 120.0° |
