XSR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C34 | C35 | sing | 1.54Å | 1.58Å | |
| C34 | N3 | sing | 1.48Å | 1.47Å | |
| C35 | C36 | sing | 1.54Å | 1.58Å | |
| N3 | C36 | sing | 1.48Å | 1.48Å | |
| N3 | C33 | doub | 1.32Å | 1.42Å | |
| C37 | C33 | sing | 1.42Å | 1.39Å | |
| C37 | C38 | doub | 1.35Å | 1.37Å | |
| F2 | C14 | sing | 1.35Å | 1.34Å | |
| C33 | C32 | sing | 1.42Å | 1.40Å | |
| O5 | C16 | doub | 1.21Å | 1.27Å | |
| C38 | C39 | sing | 1.42Å | 1.42Å | |
| F1 | C13 | sing | 1.35Å | 1.34Å | |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.51Å | |
| C16 | O4 | sing | 1.35Å | 1.24Å | |
| O3 | C11 | doub | 1.21Å | 1.23Å | |
| C15 | C17 | doub | 1.41Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.51Å | |
| C12 | C40 | doub | 1.40Å | 1.39Å | Aromatic |
| C32 | C31 | doub | 1.33Å | 1.40Å | |
| C11 | N1 | sing | 1.35Å | 1.33Å | |
| C39 | C31 | sing | 1.43Å | 1.40Å | |
| C39 | C18 | doub | 1.39Å | 1.41Å | |
| C17 | C40 | sing | 1.40Å | 1.36Å | Aromatic |
| C17 | C18 | sing | 1.47Å | 1.52Å | |
| C40 | F3 | sing | 1.35Å | 1.35Å | |
| N1 | C10 | sing | 1.47Å | 1.46Å | |
| C31 | SI1 | sing | 1.89Å | 1.89Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C18 | C19 | sing | 1.45Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C2 | C3 | sing | 1.53Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.49Å | |
| C9 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C8 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | doub | 1.41Å | 1.42Å | Aromatic |
| C19 | C27 | sing | 1.41Å | 1.40Å | Aromatic |
| SI1 | C29 | sing | 1.86Å | 1.89Å | |
| SI1 | C27 | sing | 1.89Å | 1.82Å | |
| SI1 | C30 | sing | 1.86Å | 1.88Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C20 | C21 | sing | 1.36Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C6 | O1 | sing | 1.43Å | 1.41Å | |
| C27 | C26 | doub | 1.34Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.48Å | |
| C7 | O1 | sing | 1.43Å | 1.42Å | |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | N2 | sing | 1.39Å | 1.43Å | |
| N2 | C25 | sing | 1.48Å | 1.47Å | |
| N2 | C23 | sing | 1.48Å | 1.46Å | |
| C25 | C24 | sing | 1.54Å | 1.57Å | |
| C23 | C24 | sing | 1.53Å | 1.57Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| N1 | H22 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| O4 | H47 | sing | 0.97Å | 0.95Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å | |
| C21 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H28 | sing | 1.09Å | 1.10Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | H31 | sing | 1.08Å | 1.08Å | |
| C29 | H32 | sing | 1.09Å | 1.10Å | |
| C29 | H33 | sing | 1.09Å | 1.10Å | |
| C29 | H34 | sing | 1.09Å | 1.10Å | |
| C30 | H37 | sing | 1.09Å | 1.10Å | |
| C30 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C32 | H38 | sing | 1.08Å | 1.08Å | |
| C34 | H39 | sing | 1.09Å | 1.10Å | |
| C34 | H40 | sing | 1.09Å | 1.10Å | |
| C35 | H41 | sing | 1.09Å | 1.10Å | |
| C35 | H42 | sing | 1.09Å | 1.10Å | |
| C36 | H44 | sing | 1.09Å | 1.10Å | |
| C36 | H43 | sing | 1.09Å | 1.10Å | |
| C37 | H45 | sing | 1.08Å | 1.08Å | |
| C38 | H46 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C35 | C34 | N3 | 83.9° | 86.1° |
| C34 | C35 | C36 | 91.6° | 86.3° |
| C35 | C34 | H39 | 115.4° | 113.7° |
| C35 | C34 | H40 | 115.4° | 113.8° |
| C34 | C35 | H41 | 113.7° | 113.7° |
| C34 | C35 | H42 | 113.7° | 113.7° |
| C34 | N3 | C36 | 100.5° | 91.0° |
| C34 | N3 | C33 | 130.0° | 134.5° |
| N3 | C34 | H39 | 115.4° | 113.7° |
| N3 | C34 | H40 | 115.4° | 113.8° |
| C35 | C36 | N3 | 83.8° | 86.1° |
| C36 | C35 | H41 | 113.7° | 113.8° |
| C36 | C35 | H42 | 113.7° | 113.8° |
| C35 | C36 | H44 | 115.5° | 113.6° |
| C35 | C36 | H43 | 115.4° | 114.0° |
| C36 | N3 | C33 | 129.3° | 134.5° |
| N3 | C36 | H44 | 115.5° | 113.8° |
| N3 | C36 | H43 | 115.5° | 113.7° |
| N3 | C33 | C37 | 121.0° | 120.5° |
| N3 | C33 | C32 | 119.7° | 120.5° |
| C33 | C37 | C38 | 120.5° | 121.1° |
| C37 | C33 | C32 | 119.2° | 119.1° |
| C33 | C37 | H45 | 119.7° | 119.5° |
| C37 | C38 | C39 | 120.9° | 120.5° |
| C38 | C37 | H45 | 119.7° | 119.5° |
| C37 | C38 | H46 | 119.5° | 119.7° |
| F2 | C14 | C13 | 119.4° | 119.9° |
| F2 | C14 | C15 | 119.7° | 119.9° |
| C33 | C32 | C31 | 121.3° | 118.9° |
| C33 | C32 | H38 | 119.3° | 120.5° |
| O5 | C16 | C15 | 117.9° | 120.0° |
| O5 | C16 | O4 | 124.4° | 120.0° |
| C38 | C39 | C31 | 119.0° | 117.1° |
| C38 | C39 | C18 | 119.0° | 119.8° |
| C39 | C38 | H46 | 119.6° | 119.7° |
| F1 | C13 | C14 | 119.1° | 119.8° |
| F1 | C13 | C12 | 120.1° | 119.9° |
| C13 | C14 | C15 | 120.8° | 120.2° |
| C14 | C13 | C12 | 120.8° | 120.3° |
| C14 | C15 | C16 | 120.3° | 120.1° |
| C14 | C15 | C17 | 118.8° | 119.8° |
| C13 | C12 | C11 | 122.7° | 119.9° |
| C13 | C12 | C40 | 117.3° | 120.2° |
| C15 | C16 | O4 | 117.7° | 120.0° |
| C16 | C15 | C17 | 121.0° | 120.1° |
| C16 | O4 | H47 | 109.5° | 117.0° |
| O3 | C11 | C12 | 120.5° | 120.0° |
| O3 | C11 | N1 | 122.8° | 120.0° |
| C15 | C17 | C40 | 118.5° | 119.7° |
| C15 | C17 | C18 | 123.1° | 120.2° |
| C11 | C12 | C40 | 120.0° | 119.9° |
| C12 | C11 | N1 | 116.6° | 120.0° |
| C12 | C40 | C17 | 123.8° | 119.8° |
| C12 | C40 | F3 | 118.0° | 120.1° |
| C32 | C31 | C39 | 119.0° | 123.3° |
| C32 | C31 | SI1 | 119.7° | 122.6° |
| C31 | C32 | H38 | 119.4° | 120.6° |
| C11 | N1 | C10 | 121.5° | 120.0° |
| C11 | N1 | H22 | 119.2° | 120.0° |
| C31 | C39 | C18 | 122.0° | 123.0° |
| C39 | C31 | SI1 | 121.1° | 114.2° |
| C39 | C18 | C17 | 117.1° | 112.6° |
| C39 | C18 | C19 | 127.8° | 134.7° |
| C40 | C17 | C18 | 118.1° | 120.1° |
| C17 | C40 | F3 | 118.2° | 120.1° |
| C17 | C18 | C19 | 115.1° | 112.7° |
| N1 | C10 | C9 | 111.9° | 109.5° |
| N1 | C10 | H21 | 108.9° | 109.5° |
| N1 | C10 | H20 | 108.9° | 109.5° |
| C10 | N1 | H22 | 119.3° | 120.0° |
| C31 | SI1 | C29 | 110.8° | 109.1° |
| C31 | SI1 | C27 | 103.3° | 111.4° |
| C31 | SI1 | C30 | 113.8° | 109.1° |
| C10 | C9 | O2 | 107.0° | 109.5° |
| C10 | C9 | H19 | 110.1° | 109.5° |
| C10 | C9 | H18 | 110.1° | 109.5° |
| C9 | C10 | H21 | 108.8° | 109.5° |
| C9 | C10 | H20 | 108.8° | 109.5° |
| C18 | C19 | C20 | 119.2° | 120.4° |
| C18 | C19 | C27 | 123.8° | 122.7° |
| C1 | C2 | C3 | 112.2° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C1 | C2 | H4 | 108.8° | 109.5° |
| C1 | C2 | H5 | 108.8° | 109.5° |
| C2 | C3 | C4 | 114.2° | 109.5° |
| C2 | C3 | H6 | 108.3° | 109.5° |
| C2 | C3 | H7 | 108.3° | 109.5° |
| C3 | C2 | H4 | 108.8° | 109.5° |
| C3 | C2 | H5 | 108.8° | 109.5° |
| C3 | C4 | C5 | 112.7° | 109.5° |
| C3 | C4 | H8 | 108.7° | 109.5° |
| C3 | C4 | H9 | 108.7° | 109.5° |
| C4 | C3 | H6 | 108.3° | 109.5° |
| C4 | C3 | H7 | 108.3° | 109.4° |
| C9 | O2 | C8 | 114.6° | 114.0° |
| O2 | C9 | H19 | 110.1° | 109.5° |
| O2 | C9 | H18 | 110.1° | 109.5° |
| O2 | C8 | C7 | 107.9° | 109.5° |
| O2 | C8 | H17 | 109.9° | 109.5° |
| O2 | C8 | H16 | 109.8° | 109.4° |
| C20 | C19 | C27 | 117.0° | 117.0° |
| C19 | C20 | C21 | 121.9° | 120.2° |
| C19 | C20 | H23 | 119.0° | 119.9° |
| C19 | C27 | SI1 | 120.9° | 114.0° |
| C19 | C27 | C26 | 120.8° | 123.1° |
| C29 | SI1 | C27 | 110.7° | 109.1° |
| C29 | SI1 | C30 | 108.6° | 109.1° |
| SI1 | C29 | H32 | 109.5° | 109.5° |
| SI1 | C29 | H33 | 109.5° | 109.5° |
| SI1 | C29 | H34 | 109.5° | 109.5° |
| C27 | SI1 | C30 | 109.5° | 109.1° |
| SI1 | C27 | C26 | 118.2° | 122.9° |
| SI1 | C30 | H37 | 109.5° | 109.5° |
| SI1 | C30 | H35 | 109.5° | 109.5° |
| SI1 | C30 | H36 | 109.5° | 109.5° |
| C4 | C5 | C6 | 114.3° | 109.5° |
| C5 | C4 | H8 | 108.6° | 109.5° |
| C5 | C4 | H9 | 108.6° | 109.5° |
| C4 | C5 | H10 | 108.3° | 109.5° |
| C4 | C5 | H11 | 108.2° | 109.4° |
| C20 | C21 | C22 | 120.7° | 121.3° |
| C21 | C20 | H23 | 119.1° | 119.9° |
| C20 | C21 | H24 | 119.6° | 119.3° |
| C5 | C6 | O1 | 109.0° | 109.5° |
| C6 | C5 | H10 | 108.2° | 109.5° |
| C6 | C5 | H11 | 108.2° | 109.5° |
| C5 | C6 | H12 | 109.6° | 109.5° |
| C5 | C6 | H13 | 109.6° | 109.5° |
| C6 | O1 | C7 | 114.2° | 114.0° |
| O1 | C6 | H12 | 109.6° | 109.5° |
| O1 | C6 | H13 | 109.6° | 109.5° |
| C27 | C26 | C22 | 121.4° | 119.0° |
| C27 | C26 | H31 | 119.3° | 120.4° |
| C8 | C7 | O1 | 110.0° | 109.5° |
| C8 | C7 | H15 | 109.4° | 109.5° |
| C8 | C7 | H14 | 109.3° | 109.5° |
| C7 | C8 | H17 | 109.9° | 109.5° |
| C7 | C8 | H16 | 109.9° | 109.5° |
| O1 | C7 | H15 | 109.3° | 109.5° |
| O1 | C7 | H14 | 109.4° | 109.5° |
| C21 | C22 | C26 | 118.2° | 119.4° |
| C21 | C22 | N2 | 121.1° | 120.3° |
| C22 | C21 | H24 | 119.7° | 119.3° |
| C26 | C22 | N2 | 120.7° | 120.3° |
| C22 | C26 | H31 | 119.3° | 120.6° |
| C22 | N2 | C25 | 130.0° | 111.0° |
| C22 | N2 | C23 | 129.4° | 111.0° |
| C25 | N2 | C23 | 100.6° | 87.8° |
| N2 | C25 | C24 | 83.8° | 87.9° |
| N2 | C25 | H29 | 115.5° | 113.4° |
| N2 | C25 | H30 | 115.5° | 113.4° |
| N2 | C23 | C24 | 83.9° | 88.0° |
| N2 | C23 | H26 | 115.4° | 113.5° |
| N2 | C23 | H25 | 115.4° | 113.5° |
| C25 | C24 | C23 | 91.7° | 83.6° |
| C25 | C24 | H28 | 113.7° | 114.1° |
| C25 | C24 | H27 | 113.7° | 114.3° |
| C24 | C25 | H29 | 115.4° | 113.5° |
| C24 | C25 | H30 | 115.5° | 113.5° |
| C24 | C23 | H26 | 115.4° | 113.5° |
| C24 | C23 | H25 | 115.4° | 113.5° |
| C23 | C24 | H28 | 113.7° | 114.2° |
| C23 | C24 | H27 | 113.7° | 114.2° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| H10 | C5 | H11 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.4° |
| H15 | C7 | H14 | 109.5° | 109.4° |
| H17 | C8 | H16 | 109.5° | 109.4° |
| H19 | C9 | H18 | 109.5° | 109.5° |
| H21 | C10 | H20 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H26 | C23 | H25 | 109.5° | 112.8° |
| H28 | C24 | H27 | 109.5° | 113.3° |
| H29 | C25 | H30 | 109.5° | 112.9° |
| H32 | C29 | H33 | 109.5° | 109.4° |
| H32 | C29 | H34 | 109.5° | 109.5° |
| H33 | C29 | H34 | 109.5° | 109.4° |
| H37 | C30 | H35 | 109.4° | 109.5° |
| H37 | C30 | H36 | 109.5° | 109.5° |
| H35 | C30 | H36 | 109.4° | 109.4° |
| H39 | C34 | H40 | 109.5° | 113.0° |
| H41 | C35 | H42 | 109.4° | 113.0° |
| H44 | C36 | H43 | 109.4° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C35 | C34 | N3 | H39 | 115.3° | 114.3° |
| C35 | C34 | N3 | H40 | 115.3° | 114.3° |
| C34 | C35 | C36 | H41 | 116.9° | 114.3° |
| C34 | C35 | C36 | H42 | 116.9° | 114.3° |
| C35 | C34 | N3 | C36 | 2.4° | 24.6° |
| C35 | C34 | N3 | C33 | 173.1° | 155.1° |
| C35 | C34 | H39 | H40 | 132.2° | 131.7° |
| C34 | C35 | H41 | H42 | 128.4° | 131.6° |
| C34 | C35 | C36 | H44 | 113.1° | 137.9° |
| C34 | C35 | C36 | H43 | 117.5° | 90.7° |
| C34 | N3 | C36 | C33 | 175.6° | 179.7° |
| C34 | N3 | C33 | C37 | 9.5° | 179.6° |
| C34 | N3 | C33 | C32 | 173.5° | 0.4° |
| N3 | C34 | H39 | H40 | 132.3° | 131.8° |
| N3 | C34 | C35 | H41 | 119.1° | 138.0° |
| N3 | C34 | C35 | H42 | 114.7° | 90.8° |
| C34 | N3 | C36 | H44 | 112.9° | 138.7° |
| C34 | N3 | C36 | H43 | 117.7° | 89.9° |
| C35 | C36 | N3 | H44 | 115.3° | 114.1° |
| C35 | C36 | N3 | H43 | 115.3° | 114.6° |
| C35 | C36 | N3 | C33 | 173.2° | 155.1° |
| C36 | C35 | C34 | H39 | 117.5° | 90.7° |
| C36 | C35 | C34 | H40 | 113.1° | 137.9° |
| C36 | C35 | H41 | H42 | 128.4° | 131.7° |
| C35 | C36 | H44 | H43 | 132.3° | 131.9° |
| C36 | N3 | C33 | C37 | 164.8° | 0.1° |
| C36 | N3 | C33 | C32 | 12.2° | 180.0° |
| C36 | N3 | C34 | H39 | 117.7° | 89.7° |
| C36 | N3 | C34 | H40 | 112.9° | 139.0° |
| N3 | C36 | C35 | H41 | 119.1° | 137.9° |
| N3 | C36 | C35 | H42 | 114.7° | 90.7° |
| N3 | C36 | H44 | H43 | 132.3° | 131.7° |
| N3 | C33 | C37 | C32 | 177.0° | 180.0° |
| N3 | C33 | C37 | C38 | 178.5° | 179.9° |
| N3 | C33 | C32 | C31 | 179.9° | 179.9° |
| N3 | C33 | C32 | H38 | 0.1° | 0.1° |
| C33 | N3 | C34 | H39 | 57.8° | 90.6° |
| C33 | N3 | C34 | H40 | 71.6° | 40.7° |
| C33 | N3 | C36 | H44 | 71.5° | 41.0° |
| C33 | N3 | C36 | H43 | 57.9° | 90.4° |
| N3 | C33 | C37 | H45 | 1.5° | 0.1° |
| C33 | C37 | C38 | H45 | 180.0° | 180.0° |
| C33 | C37 | C38 | C39 | 0.7° | 0.2° |
| C37 | C33 | C32 | C31 | 2.9° | 0.1° |
| C37 | C33 | C32 | H38 | 177.1° | 179.9° |
| C33 | C37 | C38 | H46 | 179.3° | 180.0° |
| C38 | C37 | C33 | C32 | 1.5° | 0.0° |
| C37 | C38 | C39 | H46 | 180.0° | 179.8° |
| C37 | C38 | C39 | C31 | 1.2° | 0.4° |
| C37 | C38 | C39 | C18 | 179.4° | 179.8° |
| F2 | C14 | C13 | F1 | 0.0° | 0.2° |
| F2 | C14 | C13 | C15 | 179.5° | 179.8° |
| F2 | C14 | C13 | C12 | 179.5° | 179.7° |
| F2 | C14 | C15 | C16 | 0.7° | 0.2° |
| F2 | C14 | C15 | C17 | 179.5° | 179.7° |
| C33 | C32 | C31 | H38 | 180.0° | 179.9° |
| C33 | C32 | C31 | C39 | 3.3° | 0.3° |
| C33 | C32 | C31 | SI1 | 179.3° | 180.0° |
| C32 | C33 | C37 | H45 | 178.5° | 180.0° |
| O5 | C16 | C15 | C14 | 100.0° | 90.0° |
| O5 | C16 | C15 | O4 | 178.6° | 179.9° |
| O5 | C16 | C15 | C17 | 80.1° | 89.9° |
| O5 | C16 | O4 | H47 | 0.0° | 0.1° |
| C38 | C39 | C31 | C32 | 2.4° | 0.4° |
| C38 | C39 | C31 | C18 | 178.2° | 179.4° |
| C38 | C39 | C18 | C17 | 7.3° | 0.4° |
| C38 | C39 | C31 | SI1 | 178.4° | 179.8° |
| C38 | C39 | C18 | C19 | 169.7° | 179.9° |
| C39 | C38 | C37 | H45 | 179.3° | 179.8° |
| F1 | C13 | C14 | C12 | 179.5° | 180.0° |
| F1 | C13 | C14 | C15 | 179.5° | 180.0° |
| F1 | C13 | C12 | C11 | 0.5° | 0.0° |
| F1 | C13 | C12 | C40 | 179.6° | 180.0° |
| C13 | C14 | C15 | C16 | 179.8° | 180.0° |
| C13 | C14 | C15 | C17 | 0.0° | 0.0° |
| C14 | C13 | C12 | C11 | 178.9° | 180.0° |
| C14 | C13 | C12 | C40 | 0.9° | 0.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C14 | C15 | C16 | C17 | 179.9° | 180.0° |
| C14 | C15 | C16 | O4 | 81.4° | 90.0° |
| C14 | C15 | C17 | C40 | 1.0° | 0.0° |
| C14 | C15 | C17 | C18 | 174.2° | 180.0° |
| C13 | C12 | C11 | O3 | 124.0° | 90.0° |
| C13 | C12 | C11 | C40 | 179.8° | 180.0° |
| C13 | C12 | C11 | N1 | 56.7° | 90.0° |
| C13 | C12 | C40 | C17 | 1.9° | 0.0° |
| C13 | C12 | C40 | F3 | 177.7° | 180.0° |
| C16 | C15 | C17 | C40 | 178.9° | 180.0° |
| C16 | C15 | C17 | C18 | 5.7° | 0.0° |
| C15 | C16 | O4 | H47 | 178.5° | 180.0° |
| O4 | C16 | C15 | C17 | 98.5° | 90.0° |
| O3 | C11 | C12 | N1 | 179.3° | 180.0° |
| O3 | C11 | C12 | C40 | 55.9° | 90.0° |
| O3 | C11 | N1 | C10 | 1.9° | 0.0° |
| O3 | C11 | N1 | H22 | 178.1° | 179.9° |
| C15 | C17 | C40 | C12 | 2.0° | 0.0° |
| C15 | C17 | C18 | C39 | 92.5° | 89.8° |
| C15 | C17 | C40 | C18 | 173.5° | 180.0° |
| C15 | C17 | C40 | F3 | 177.7° | 180.0° |
| C15 | C17 | C18 | C19 | 84.9° | 90.0° |
| C11 | C12 | C40 | C17 | 177.9° | 180.0° |
| C11 | C12 | C40 | F3 | 2.5° | 0.0° |
| C12 | C11 | N1 | C10 | 178.8° | 180.0° |
| C12 | C11 | N1 | H22 | 1.2° | 0.0° |
| C40 | C12 | C11 | N1 | 123.4° | 90.0° |
| C12 | C40 | C17 | F3 | 179.6° | 179.9° |
| C12 | C40 | C17 | C18 | 175.5° | 180.0° |
| C32 | C31 | C39 | SI1 | 176.0° | 179.8° |
| C32 | C31 | C39 | C18 | 179.4° | 179.8° |
| C32 | C31 | SI1 | C29 | 53.0° | 59.5° |
| C32 | C31 | SI1 | C27 | 171.6° | 180.0° |
| C32 | C31 | SI1 | C30 | 69.7° | 59.5° |
| C11 | N1 | C10 | H22 | 180.0° | 180.0° |
| C11 | N1 | C10 | C9 | 93.1° | 180.0° |
| C11 | N1 | C10 | H21 | 146.6° | 60.0° |
| C11 | N1 | C10 | H20 | 27.3° | 60.0° |
| C31 | C39 | C18 | C17 | 170.9° | 179.8° |
| C31 | C39 | C18 | C19 | 12.1° | 0.6° |
| C39 | C31 | SI1 | C29 | 122.9° | 120.7° |
| C39 | C31 | SI1 | C27 | 4.3° | 0.2° |
| C39 | C31 | SI1 | C30 | 114.3° | 120.3° |
| C39 | C31 | C32 | H38 | 176.7° | 179.9° |
| C31 | C39 | C38 | H46 | 178.8° | 179.8° |
| C39 | C18 | C17 | C40 | 94.3° | 90.2° |
| C39 | C18 | C17 | C19 | 177.4° | 179.7° |
| C18 | C39 | C31 | SI1 | 3.4° | 0.4° |
| C39 | C18 | C19 | C20 | 168.4° | 179.7° |
| C39 | C18 | C19 | C27 | 10.6° | 0.3° |
| C18 | C39 | C38 | H46 | 0.6° | 0.5° |
| C40 | C17 | C18 | C19 | 88.4° | 90.0° |
| C18 | C17 | C40 | F3 | 4.1° | 0.0° |
| C17 | C18 | C19 | C20 | 8.6° | 0.1° |
| C17 | C18 | C19 | C27 | 172.4° | 179.9° |
| N1 | C10 | C9 | H21 | 120.4° | 120.0° |
| N1 | C10 | C9 | H20 | 120.4° | 120.0° |
| N1 | C10 | C9 | O2 | 179.5° | 65.0° |
| N1 | C10 | C9 | H19 | 59.9° | 175.0° |
| N1 | C10 | C9 | H18 | 60.9° | 55.0° |
| N1 | C10 | H21 | H20 | 118.9° | 120.0° |
| C31 | SI1 | C27 | C19 | 5.7° | 0.0° |
| C31 | SI1 | C29 | C27 | 114.1° | 121.9° |
| C31 | SI1 | C29 | C30 | 125.7° | 119.0° |
| C31 | SI1 | C27 | C30 | 121.6° | 120.5° |
| C31 | SI1 | C27 | C26 | 171.9° | 179.9° |
| C31 | SI1 | C29 | H32 | 180.0° | 178.1° |
| C31 | SI1 | C29 | H33 | 60.0° | 58.1° |
| C31 | SI1 | C29 | H34 | 60.0° | 61.9° |
| C31 | SI1 | C30 | H37 | 180.0° | 179.0° |
| C31 | SI1 | C30 | H35 | 60.0° | 61.0° |
| C31 | SI1 | C30 | H36 | 60.0° | 59.0° |
| SI1 | C31 | C32 | H38 | 0.6° | 0.1° |
| C10 | C9 | O2 | H19 | 119.6° | 120.0° |
| C10 | C9 | O2 | H18 | 119.6° | 120.0° |
| C10 | C9 | O2 | C8 | 175.5° | 180.0° |
| C10 | C9 | H19 | H18 | 121.1° | 120.0° |
| C9 | C10 | H21 | H20 | 118.9° | 120.0° |
| C9 | C10 | N1 | H22 | 87.0° | 0.0° |
| C18 | C19 | C20 | C27 | 179.1° | 180.0° |
| C18 | C19 | C27 | SI1 | 0.3° | 0.0° |
| C18 | C19 | C20 | C21 | 178.6° | 180.0° |
| C18 | C19 | C27 | C26 | 177.9° | 179.9° |
| C18 | C19 | C20 | H23 | 1.4° | 0.0° |
| C1 | C2 | C3 | H4 | 120.4° | 120.0° |
| C1 | C2 | C3 | H5 | 120.4° | 120.0° |
| C1 | C2 | C3 | C4 | 165.7° | 180.0° |
| C1 | C2 | C3 | H6 | 45.0° | 60.0° |
| C1 | C2 | C3 | H7 | 73.6° | 60.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 118.8° | 120.0° |
| C2 | C3 | C4 | H6 | 120.7° | 120.0° |
| C2 | C3 | C4 | H7 | 120.7° | 120.0° |
| C2 | C3 | C4 | C5 | 172.9° | 180.0° |
| C2 | C3 | C4 | H8 | 66.6° | 59.9° |
| C2 | C3 | C4 | H9 | 52.5° | 60.0° |
| C2 | C3 | H6 | H7 | 117.8° | 120.0° |
| C3 | C2 | C1 | H2 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | C1 | H1 | 60.0° | 180.0° |
| C3 | C2 | H4 | H5 | 118.8° | 120.0° |
| C3 | C4 | C5 | H8 | 120.5° | 120.0° |
| C3 | C4 | C5 | H9 | 120.5° | 120.0° |
| C3 | C4 | C5 | C6 | 149.9° | 180.0° |
| C3 | C4 | H8 | H9 | 118.5° | 120.0° |
| C3 | C4 | C5 | H10 | 89.4° | 60.0° |
| C3 | C4 | C5 | H11 | 29.2° | 60.0° |
| C4 | C3 | H6 | H7 | 117.8° | 120.0° |
| C4 | C3 | C2 | H4 | 73.9° | 60.0° |
| C4 | C3 | C2 | H5 | 45.3° | 60.0° |
| C9 | O2 | C8 | C7 | 176.4° | 180.0° |
| C9 | O2 | C8 | H17 | 56.6° | 59.9° |
| C9 | O2 | C8 | H16 | 63.9° | 60.0° |
| O2 | C9 | H19 | H18 | 121.1° | 120.0° |
| O2 | C9 | C10 | H21 | 60.2° | 175.0° |
| O2 | C9 | C10 | H20 | 59.1° | 55.0° |
| O2 | C8 | C7 | H17 | 119.8° | 120.1° |
| O2 | C8 | C7 | H16 | 119.7° | 119.9° |
| O2 | C8 | C7 | O1 | 145.4° | 65.0° |
| O2 | C8 | C7 | H15 | 94.6° | 175.0° |
| O2 | C8 | C7 | H14 | 25.3° | 55.1° |
| O2 | C8 | H17 | H16 | 120.7° | 119.9° |
| C8 | O2 | C9 | H19 | 55.9° | 60.0° |
| C8 | O2 | C9 | H18 | 64.8° | 60.0° |
| C20 | C19 | C27 | SI1 | 178.7° | 180.0° |
| C19 | C20 | C21 | H23 | 180.0° | 180.0° |
| C20 | C19 | C27 | C26 | 1.1° | 0.1° |
| C19 | C20 | C21 | C22 | 0.3° | 0.0° |
| C19 | C20 | C21 | H24 | 179.8° | 180.0° |
| C19 | C27 | SI1 | C29 | 124.4° | 120.5° |
| C19 | C27 | SI1 | C26 | 177.6° | 179.9° |
| C19 | C27 | SI1 | C30 | 115.9° | 120.5° |
| C27 | C19 | C20 | C21 | 0.5° | 0.0° |
| C19 | C27 | C26 | C22 | 1.6° | 0.1° |
| C27 | C19 | C20 | H23 | 179.5° | 180.0° |
| C19 | C27 | C26 | H31 | 178.4° | 179.9° |
| C29 | SI1 | C27 | C30 | 119.7° | 119.0° |
| C29 | SI1 | C27 | C26 | 53.2° | 59.4° |
| SI1 | C29 | H32 | H33 | 120.0° | 120.1° |
| SI1 | C29 | H32 | H34 | 120.0° | 120.0° |
| SI1 | C29 | H33 | H34 | 120.0° | 120.0° |
| C29 | SI1 | C30 | H37 | 56.1° | 60.0° |
| C29 | SI1 | C30 | H35 | 176.1° | 180.0° |
| C29 | SI1 | C30 | H36 | 64.0° | 60.0° |
| SI1 | C27 | C26 | C22 | 179.2° | 180.0° |
| SI1 | C27 | C26 | H31 | 0.8° | 0.0° |
| C27 | SI1 | C29 | H32 | 66.0° | 60.0° |
| C27 | SI1 | C29 | H33 | 174.0° | 180.0° |
| C27 | SI1 | C29 | H34 | 54.0° | 60.0° |
| C27 | SI1 | C30 | H37 | 65.0° | 59.0° |
| C27 | SI1 | C30 | H35 | 55.0° | 61.0° |
| C27 | SI1 | C30 | H36 | 175.0° | 179.1° |
| C30 | SI1 | C27 | C26 | 66.5° | 59.6° |
| C30 | SI1 | C29 | H32 | 54.3° | 59.0° |
| C30 | SI1 | C29 | H33 | 65.7° | 61.0° |
| C30 | SI1 | C29 | H34 | 174.3° | 179.1° |
| SI1 | C30 | H37 | H35 | 120.0° | 120.0° |
| SI1 | C30 | H37 | H36 | 120.0° | 120.0° |
| SI1 | C30 | H35 | H36 | 120.0° | 120.0° |
| C4 | C5 | C6 | H10 | 120.7° | 120.0° |
| C4 | C5 | C6 | H11 | 120.7° | 120.0° |
| C4 | C5 | C6 | O1 | 59.7° | 180.0° |
| C5 | C4 | H8 | H9 | 118.5° | 120.0° |
| C4 | C5 | H10 | H11 | 117.8° | 120.0° |
| C4 | C5 | C6 | H12 | 179.6° | 60.0° |
| C4 | C5 | C6 | H13 | 60.2° | 60.0° |
| C5 | C4 | C3 | H6 | 52.2° | 60.0° |
| C5 | C4 | C3 | H7 | 66.4° | 60.0° |
| C20 | C21 | C22 | H24 | 180.0° | 180.0° |
| C20 | C21 | C22 | C26 | 0.7° | 0.0° |
| C20 | C21 | C22 | N2 | 179.2° | 179.9° |
| C5 | C6 | O1 | H12 | 119.9° | 120.0° |
| C5 | C6 | O1 | H13 | 119.9° | 120.0° |
| C5 | C6 | O1 | C7 | 142.5° | 180.0° |
| C6 | C5 | C4 | H8 | 29.4° | 60.0° |
| C6 | C5 | C4 | H9 | 89.7° | 60.0° |
| C6 | C5 | H10 | H11 | 117.8° | 120.0° |
| C5 | C6 | H12 | H13 | 120.2° | 120.0° |
| C6 | O1 | C7 | C8 | 74.3° | 180.0° |
| O1 | C6 | C5 | H10 | 61.0° | 60.0° |
| O1 | C6 | C5 | H11 | 179.6° | 60.0° |
| O1 | C6 | H12 | H13 | 120.2° | 120.0° |
| C6 | O1 | C7 | H15 | 165.6° | 59.9° |
| C6 | O1 | C7 | H14 | 45.8° | 60.0° |
| C27 | C26 | C22 | C21 | 1.4° | 0.1° |
| C27 | C26 | C22 | H31 | 180.0° | 180.0° |
| C27 | C26 | C22 | N2 | 178.5° | 180.0° |
| C8 | C7 | O1 | H15 | 120.1° | 120.1° |
| C8 | C7 | O1 | H14 | 120.1° | 120.0° |
| C8 | C7 | H15 | H14 | 119.8° | 120.0° |
| C7 | C8 | H17 | H16 | 120.7° | 120.0° |
| C7 | O1 | C6 | H12 | 97.5° | 60.0° |
| C7 | O1 | C6 | H13 | 22.6° | 60.0° |
| O1 | C7 | H15 | H14 | 119.8° | 120.0° |
| O1 | C7 | C8 | H17 | 25.6° | 175.0° |
| O1 | C7 | C8 | H16 | 94.9° | 55.0° |
| C21 | C22 | C26 | N2 | 179.9° | 179.9° |
| C21 | C22 | N2 | C25 | 9.6° | 141.3° |
| C21 | C22 | N2 | C23 | 172.3° | 122.8° |
| C22 | C21 | C20 | H23 | 179.7° | 180.0° |
| C21 | C22 | C26 | H31 | 178.6° | 180.0° |
| C26 | C22 | N2 | C25 | 170.3° | 38.8° |
| C26 | C22 | N2 | C23 | 7.8° | 57.1° |
| C26 | C22 | C21 | H24 | 179.3° | 180.0° |
| C22 | N2 | C25 | C23 | 178.6° | 111.7° |
| C22 | N2 | C25 | C24 | 177.1° | 138.7° |
| C22 | N2 | C23 | C24 | 177.1° | 138.7° |
| N2 | C22 | C21 | H24 | 0.8° | 0.0° |
| C22 | N2 | C23 | H26 | 61.8° | 23.9° |
| C22 | N2 | C23 | H25 | 67.6° | 106.5° |
| C22 | N2 | C25 | H29 | 67.7° | 106.6° |
| C22 | N2 | C25 | H30 | 61.8° | 23.9° |
| N2 | C22 | C26 | H31 | 1.5° | 0.1° |
| N2 | C25 | C24 | H29 | 115.3° | 114.7° |
| N2 | C25 | C24 | H30 | 115.3° | 114.7° |
| C25 | N2 | C23 | C24 | 1.5° | 27.0° |
| C25 | N2 | C23 | H26 | 116.8° | 87.8° |
| C25 | N2 | C23 | H25 | 113.8° | 141.8° |
| N2 | C25 | C24 | H28 | 118.3° | 139.7° |
| N2 | C25 | C24 | H27 | 115.5° | 87.6° |
| N2 | C25 | H29 | H30 | 132.3° | 130.8° |
| N2 | C23 | C24 | H26 | 115.3° | 114.8° |
| N2 | C23 | C24 | H25 | 115.3° | 114.8° |
| N2 | C23 | H26 | H25 | 132.2° | 130.7° |
| N2 | C23 | C24 | H28 | 118.2° | 139.6° |
| N2 | C23 | C24 | H27 | 115.5° | 87.8° |
| C23 | N2 | C25 | H29 | 113.8° | 141.7° |
| C23 | N2 | C25 | H30 | 116.8° | 87.8° |
| C25 | C24 | C23 | H28 | 116.9° | 113.6° |
| C25 | C24 | C23 | H27 | 116.9° | 113.8° |
| C25 | C24 | C23 | H26 | 116.7° | 88.7° |
| C25 | C24 | C23 | H25 | 114.0° | 140.8° |
| C25 | C24 | H28 | H27 | 128.4° | 133.2° |
| C24 | C25 | H29 | H30 | 132.3° | 130.9° |
| C24 | C23 | H26 | H25 | 132.3° | 130.9° |
| C23 | C24 | H28 | H27 | 128.4° | 133.0° |
| C23 | C24 | C25 | H29 | 113.9° | 140.7° |
| C23 | C24 | C25 | H30 | 116.6° | 88.7° |
| H8 | C4 | C5 | H10 | 150.1° | 60.0° |
| H8 | C4 | C5 | H11 | 91.3° | 180.0° |
| H8 | C4 | C3 | H6 | 172.7° | 179.9° |
| H8 | C4 | C3 | H7 | 54.1° | 60.0° |
| H9 | C4 | C5 | H10 | 31.0° | 180.0° |
| H9 | C4 | C5 | H11 | 149.6° | 60.0° |
| H9 | C4 | C3 | H6 | 68.3° | 60.0° |
| H9 | C4 | C3 | H7 | 173.2° | 180.0° |
| H10 | C5 | C6 | H12 | 58.9° | 180.0° |
| H10 | C5 | C6 | H13 | 179.1° | 60.0° |
| H11 | C5 | C6 | H12 | 59.7° | 60.0° |
| H11 | C5 | C6 | H13 | 60.5° | 179.9° |
| H15 | C7 | C8 | H17 | 145.6° | 54.9° |
| H15 | C7 | C8 | H16 | 25.2° | 65.1° |
| H14 | C7 | C8 | H17 | 94.5° | 65.0° |
| H14 | C7 | C8 | H16 | 145.0° | 175.0° |
| H19 | C9 | C10 | H21 | 179.8° | 55.0° |
| H19 | C9 | C10 | H20 | 60.5° | 65.0° |
| H18 | C9 | C10 | H21 | 59.4° | 65.0° |
| H18 | C9 | C10 | H20 | 178.7° | 175.0° |
| H21 | C10 | N1 | H22 | 33.4° | 120.0° |
| H20 | C10 | N1 | H22 | 152.7° | 120.0° |
| H6 | C3 | C2 | H4 | 165.4° | 180.0° |
| H6 | C3 | C2 | H5 | 75.4° | 60.0° |
| H7 | C3 | C2 | H4 | 46.8° | 60.0° |
| H7 | C3 | C2 | H5 | 166.0° | 179.9° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 59.6° | 179.9° |
| H2 | C1 | C2 | H5 | 59.6° | 60.0° |
| H3 | C1 | C2 | H4 | 60.4° | 60.0° |
| H3 | C1 | C2 | H5 | 179.6° | 180.0° |
| H1 | C1 | C2 | H4 | 179.6° | 60.0° |
| H1 | C1 | C2 | H5 | 60.4° | 60.0° |
| H23 | C20 | C21 | H24 | 0.3° | 0.0° |
| H26 | C23 | C24 | H28 | 126.5° | 24.9° |
| H26 | C23 | C24 | H27 | 0.2° | 157.5° |
| H25 | C23 | C24 | H28 | 2.9° | 105.6° |
| H25 | C23 | C24 | H27 | 129.2° | 27.0° |
| H28 | C24 | C25 | H29 | 3.0° | 105.6° |
| H28 | C24 | C25 | H30 | 126.5° | 25.0° |
| H27 | C24 | C25 | H29 | 129.2° | 27.1° |
| H27 | C24 | C25 | H30 | 0.3° | 157.6° |
| H32 | C29 | H33 | H34 | 120.0° | 119.9° |
| H37 | C30 | H35 | H36 | 120.0° | 120.0° |
| H39 | C34 | C35 | H41 | 125.6° | 23.7° |
| H39 | C34 | C35 | H42 | 0.6° | 154.9° |
| H40 | C34 | C35 | H41 | 3.8° | 107.7° |
| H40 | C34 | C35 | H42 | 129.9° | 23.6° |
| H41 | C35 | C36 | H44 | 3.8° | 107.8° |
| H41 | C35 | C36 | H43 | 125.6° | 23.6° |
| H42 | C35 | C36 | H44 | 130.0° | 23.6° |
| H42 | C35 | C36 | H43 | 0.6° | 155.0° |
| H45 | C37 | C38 | H46 | 0.7° | 0.0° |
