Z1B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C7 | sing | 1.40Å | 1.35Å | |
| F | C7 | sing | 1.40Å | 1.36Å | |
| C7 | C6 | sing | 1.53Å | 1.56Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C21 | C19 | sing | 1.53Å | 1.53Å | |
| O1 | C8 | doub | 1.21Å | 1.24Å | |
| C5 | C8 | sing | 1.51Å | 1.53Å | |
| C5 | N1 | sing | 1.46Å | 1.46Å | |
| O3 | S | doub | 1.42Å | 1.43Å | |
| C8 | N2 | sing | 1.35Å | 1.42Å | |
| C22 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | C13 | sing | 1.53Å | 1.56Å | |
| C11 | C10 | sing | 1.53Å | 1.47Å | |
| C11 | C9 | sing | 1.53Å | 1.48Å | |
| O6 | C12 | doub | 1.21Å | 1.22Å | |
| N1 | C4 | sing | 1.35Å | 1.34Å | |
| O | C4 | doub | 1.21Å | 1.23Å | |
| C10 | C9 | sing | 1.53Å | 1.47Å | |
| N2 | S | sing | 1.66Å | 1.65Å | |
| S | C9 | sing | 1.81Å | 1.74Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| N3 | C13 | sing | 1.47Å | 1.45Å | |
| N3 | C14 | sing | 1.35Å | 1.35Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C4 | C2 | sing | 1.51Å | 1.53Å | |
| C12 | N | sing | 1.35Å | 1.35Å | |
| O4 | C14 | sing | 1.35Å | 1.36Å | |
| O4 | C15 | sing | 1.45Å | 1.49Å | |
| C18 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | O5 | doub | 1.22Å | 1.22Å | |
| N | C2 | sing | 1.47Å | 1.47Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.52Å | |
| C1 | C | sing | 1.55Å | 1.52Å | |
| C3 | C | sing | 1.55Å | 1.52Å | |
| C | O7 | sing | 1.43Å | 1.46Å | |
| O7 | C23 | sing | 1.36Å | 1.38Å | |
| C25 | C26 | doub | 1.36Å | 1.36Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.42Å | Aromatic |
| C23 | C24 | doub | 1.41Å | 1.42Å | Aromatic |
| C23 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C29 | sing | 1.42Å | 1.41Å | Aromatic |
| C31 | C30 | doub | 1.40Å | 1.40Å | Aromatic |
| C27 | O8 | sing | 1.36Å | 1.37Å | |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| O8 | C38 | sing | 1.43Å | 1.43Å | |
| C29 | C28 | sing | 1.40Å | 1.41Å | Aromatic |
| C29 | N4 | doub | 1.34Å | 1.37Å | Aromatic |
| C30 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| C30 | C32 | sing | 1.48Å | 1.48Å | |
| C37 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C37 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C33 | sing | 1.39Å | 1.40Å | Aromatic |
| C36 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C25 | H38 | sing | 1.08Å | 1.08Å | |
| C26 | H39 | sing | 1.08Å | 1.08Å | |
| C28 | H40 | sing | 1.08Å | 1.08Å | |
| C31 | H41 | sing | 1.08Å | 1.08Å | |
| C33 | H42 | sing | 1.08Å | 1.08Å | |
| C34 | H43 | sing | 1.08Å | 1.08Å | |
| C35 | H44 | sing | 1.08Å | 1.08Å | |
| C36 | H45 | sing | 1.08Å | 1.08Å | |
| C37 | H46 | sing | 1.08Å | 1.08Å | |
| C38 | H47 | sing | 1.09Å | 1.10Å | |
| C38 | H48 | sing | 1.09Å | 1.10Å | |
| C38 | H49 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C7 | F | 103.5° | 109.4° |
| F1 | C7 | C6 | 108.7° | 109.5° |
| F1 | C7 | H11 | 112.7° | 109.5° |
| F | C7 | C6 | 109.8° | 109.4° |
| F | C7 | H11 | 112.5° | 109.5° |
| C7 | C6 | C5 | 109.7° | 109.5° |
| C7 | C6 | H9 | 109.4° | 109.5° |
| C7 | C6 | H10 | 109.4° | 109.4° |
| C6 | C7 | H11 | 109.4° | 109.5° |
| C6 | C5 | C8 | 112.9° | 109.5° |
| C6 | C5 | N1 | 110.5° | 109.5° |
| C6 | C5 | H8 | 105.7° | 109.5° |
| C5 | C6 | H9 | 109.4° | 109.5° |
| C5 | C6 | H10 | 109.4° | 109.5° |
| C21 | C19 | C22 | 108.9° | 109.5° |
| C21 | C19 | C20 | 108.7° | 109.4° |
| C21 | C19 | C13 | 110.9° | 109.5° |
| C19 | C21 | H32 | 109.5° | 109.5° |
| C19 | C21 | H33 | 109.5° | 109.4° |
| C19 | C21 | H34 | 109.5° | 109.4° |
| O1 | C8 | C5 | 121.9° | 120.0° |
| O1 | C8 | N2 | 120.6° | 120.0° |
| C8 | C5 | N1 | 115.0° | 109.5° |
| C5 | C8 | N2 | 117.5° | 120.0° |
| C8 | C5 | H8 | 105.6° | 109.5° |
| C5 | N1 | C4 | 118.6° | 120.0° |
| C5 | N1 | H7 | 120.7° | 120.1° |
| N1 | C5 | H8 | 106.4° | 109.5° |
| O3 | S | N2 | 107.1° | 104.3° |
| O3 | S | C9 | 108.9° | 110.5° |
| O3 | S | O2 | 119.1° | 121.0° |
| C8 | N2 | S | 121.8° | 120.0° |
| C8 | N2 | H12 | 119.1° | 120.0° |
| C22 | C19 | C20 | 108.9° | 109.5° |
| C22 | C19 | C13 | 109.9° | 109.5° |
| C19 | C22 | H35 | 109.5° | 109.5° |
| C19 | C22 | H36 | 109.5° | 109.5° |
| C19 | C22 | H37 | 109.4° | 109.5° |
| C20 | C19 | C13 | 109.6° | 109.5° |
| C19 | C20 | H29 | 109.5° | 109.5° |
| C19 | C20 | H30 | 109.4° | 109.5° |
| C19 | C20 | H31 | 109.5° | 109.4° |
| C19 | C13 | N3 | 113.4° | 109.5° |
| C19 | C13 | C12 | 113.4° | 109.5° |
| C19 | C13 | H18 | 106.5° | 109.5° |
| C10 | C11 | C9 | 59.9° | 60.0° |
| C11 | C10 | C9 | 60.1° | 60.0° |
| C11 | C10 | H14 | 120.0° | 117.5° |
| C11 | C10 | H15 | 120.0° | 117.5° |
| C10 | C11 | H16 | 120.0° | 117.5° |
| C10 | C11 | H17 | 120.0° | 117.5° |
| C11 | C9 | C10 | 60.0° | 60.0° |
| C11 | C9 | S | 119.3° | 117.5° |
| C11 | C9 | H13 | 117.8° | 117.5° |
| C9 | C11 | H16 | 120.0° | 117.6° |
| C9 | C11 | H17 | 120.0° | 117.5° |
| O6 | C12 | C13 | 119.7° | 120.0° |
| O6 | C12 | N | 121.3° | 120.1° |
| N1 | C4 | O | 122.4° | 120.0° |
| N1 | C4 | C2 | 117.1° | 120.0° |
| C4 | N1 | H7 | 120.7° | 120.0° |
| O | C4 | C2 | 120.5° | 120.0° |
| C10 | C9 | S | 118.8° | 117.5° |
| C10 | C9 | H13 | 117.9° | 117.5° |
| C9 | C10 | H14 | 120.0° | 117.5° |
| C9 | C10 | H15 | 120.0° | 117.5° |
| N2 | S | C9 | 104.1° | 104.5° |
| N2 | S | O2 | 107.9° | 104.3° |
| S | N2 | H12 | 119.1° | 120.0° |
| C9 | S | O2 | 108.8° | 110.5° |
| S | C9 | H13 | 113.2° | 115.5° |
| C13 | N3 | C14 | 119.9° | 120.0° |
| N3 | C13 | C12 | 108.5° | 109.4° |
| N3 | C13 | H18 | 107.8° | 109.4° |
| C13 | N3 | H19 | 120.0° | 120.0° |
| N3 | C14 | O4 | 109.2° | 120.0° |
| N3 | C14 | O5 | 124.4° | 120.0° |
| C14 | N3 | H19 | 120.0° | 120.0° |
| C13 | C12 | N | 119.0° | 120.0° |
| C12 | C13 | H18 | 106.9° | 109.5° |
| C4 | C2 | N | 111.4° | 109.9° |
| C4 | C2 | C3 | 111.8° | 109.8° |
| C4 | C2 | H4 | 109.9° | 110.0° |
| C12 | N | C2 | 120.0° | 125.7° |
| C12 | N | C1 | 127.6° | 125.6° |
| C14 | O4 | C15 | 122.6° | 117.0° |
| O4 | C14 | O5 | 126.4° | 120.0° |
| O4 | C15 | C18 | 103.1° | 109.5° |
| O4 | C15 | C16 | 110.6° | 109.5° |
| O4 | C15 | C17 | 109.9° | 109.5° |
| C18 | C15 | C16 | 110.1° | 109.4° |
| C18 | C15 | C17 | 110.8° | 109.5° |
| C15 | C18 | H26 | 109.5° | 109.5° |
| C15 | C18 | H27 | 109.5° | 109.5° |
| C15 | C18 | H28 | 109.5° | 109.5° |
| C2 | N | C1 | 112.4° | 108.7° |
| N | C2 | C3 | 103.0° | 107.3° |
| N | C2 | H4 | 110.8° | 109.9° |
| N | C1 | C | 101.6° | 104.8° |
| N | C1 | H2 | 111.4° | 110.4° |
| N | C1 | H3 | 111.4° | 110.4° |
| C2 | C3 | C | 103.6° | 102.9° |
| C3 | C2 | H4 | 109.8° | 109.9° |
| C2 | C3 | H5 | 110.9° | 110.7° |
| C2 | C3 | H6 | 110.9° | 110.8° |
| C16 | C15 | C17 | 112.0° | 109.5° |
| C15 | C16 | H20 | 109.5° | 109.5° |
| C15 | C16 | H21 | 109.4° | 109.5° |
| C15 | C16 | H22 | 109.5° | 109.5° |
| C15 | C17 | H23 | 109.5° | 109.5° |
| C15 | C17 | H24 | 109.4° | 109.5° |
| C15 | C17 | H25 | 109.4° | 109.5° |
| C1 | C | C3 | 103.2° | 101.6° |
| C1 | C | O7 | 104.3° | 111.0° |
| C1 | C | H1 | 112.3° | 111.0° |
| C | C1 | H2 | 111.4° | 110.4° |
| C | C1 | H3 | 111.4° | 110.4° |
| C3 | C | O7 | 110.7° | 111.0° |
| C3 | C | H1 | 112.4° | 111.0° |
| C | C3 | H5 | 110.9° | 110.7° |
| C | C3 | H6 | 110.9° | 110.7° |
| C | O7 | C23 | 118.5° | 117.0° |
| O7 | C | H1 | 113.3° | 110.9° |
| O7 | C23 | C24 | 114.9° | 120.9° |
| O7 | C23 | C31 | 124.6° | 120.9° |
| C26 | C25 | C24 | 120.8° | 119.9° |
| C25 | C26 | C27 | 120.1° | 120.8° |
| C26 | C25 | H38 | 119.6° | 120.0° |
| C25 | C26 | H39 | 120.0° | 119.6° |
| C25 | C24 | C23 | 124.3° | 121.1° |
| C25 | C24 | C29 | 118.7° | 119.8° |
| C24 | C25 | H38 | 119.6° | 120.1° |
| C24 | C23 | C31 | 120.5° | 118.1° |
| C23 | C24 | C29 | 116.9° | 119.0° |
| C23 | C31 | C30 | 118.4° | 119.6° |
| C23 | C31 | H41 | 120.8° | 120.2° |
| C26 | C27 | O8 | 113.6° | 119.6° |
| C26 | C27 | C28 | 121.4° | 120.8° |
| C27 | C26 | H39 | 119.9° | 119.6° |
| C24 | C29 | C28 | 119.5° | 119.1° |
| C24 | C29 | N4 | 122.1° | 120.1° |
| C31 | C30 | N4 | 123.3° | 121.6° |
| C31 | C30 | C32 | 120.4° | 119.2° |
| C30 | C31 | H41 | 120.8° | 120.2° |
| O8 | C27 | C28 | 125.0° | 119.6° |
| C27 | O8 | C38 | 118.6° | 117.0° |
| C27 | C28 | C29 | 119.5° | 119.6° |
| C27 | C28 | H40 | 120.3° | 120.2° |
| O8 | C38 | H47 | 109.5° | 109.4° |
| O8 | C38 | H48 | 109.5° | 109.5° |
| O8 | C38 | H49 | 109.5° | 109.5° |
| C28 | C29 | N4 | 118.4° | 120.8° |
| C29 | C28 | H40 | 120.3° | 120.2° |
| C29 | N4 | C30 | 118.9° | 121.5° |
| N4 | C30 | C32 | 116.3° | 119.2° |
| C30 | C32 | C37 | 121.3° | 120.1° |
| C30 | C32 | C33 | 120.3° | 120.1° |
| C32 | C37 | C36 | 120.7° | 119.9° |
| C37 | C32 | C33 | 118.4° | 119.7° |
| C32 | C37 | H46 | 119.6° | 120.0° |
| C37 | C36 | C35 | 120.2° | 120.1° |
| C37 | C36 | H45 | 119.9° | 119.9° |
| C36 | C37 | H46 | 119.7° | 120.1° |
| C32 | C33 | C34 | 120.7° | 119.9° |
| C32 | C33 | H42 | 119.6° | 120.1° |
| C36 | C35 | C34 | 119.8° | 120.3° |
| C36 | C35 | H44 | 120.1° | 119.9° |
| C35 | C36 | H45 | 119.9° | 120.0° |
| C33 | C34 | C35 | 120.3° | 120.1° |
| C34 | C33 | H42 | 119.7° | 120.0° |
| C33 | C34 | H43 | 119.9° | 119.9° |
| C35 | C34 | H43 | 119.9° | 120.0° |
| C34 | C35 | H44 | 120.1° | 119.8° |
| H2 | C1 | H3 | 109.5° | 110.3° |
| H5 | C3 | H6 | 109.5° | 110.8° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.4° | 115.5° |
| H16 | C11 | H17 | 109.5° | 115.5° |
| H20 | C16 | H21 | 109.5° | 109.4° |
| H20 | C16 | H22 | 109.5° | 109.5° |
| H21 | C16 | H22 | 109.5° | 109.4° |
| H23 | C17 | H24 | 109.5° | 109.5° |
| H23 | C17 | H25 | 109.5° | 109.5° |
| H24 | C17 | H25 | 109.5° | 109.4° |
| H26 | C18 | H27 | 109.4° | 109.4° |
| H26 | C18 | H28 | 109.5° | 109.5° |
| H27 | C18 | H28 | 109.5° | 109.5° |
| H29 | C20 | H30 | 109.5° | 109.5° |
| H29 | C20 | H31 | 109.5° | 109.4° |
| H30 | C20 | H31 | 109.5° | 109.5° |
| H32 | C21 | H33 | 109.5° | 109.5° |
| H32 | C21 | H34 | 109.4° | 109.5° |
| H33 | C21 | H34 | 109.5° | 109.4° |
| H35 | C22 | H36 | 109.5° | 109.4° |
| H35 | C22 | H37 | 109.5° | 109.5° |
| H36 | C22 | H37 | 109.5° | 109.5° |
| H47 | C38 | H48 | 109.4° | 109.4° |
| H47 | C38 | H49 | 109.5° | 109.5° |
| H48 | C38 | H49 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C7 | F | C6 | 115.9° | 120.0° |
| F1 | C7 | F | H11 | 122.0° | 120.1° |
| F1 | C7 | C6 | H11 | 123.4° | 120.0° |
| F1 | C7 | C6 | C5 | 177.1° | 175.0° |
| F1 | C7 | C6 | H9 | 57.0° | 65.0° |
| F1 | C7 | C6 | H10 | 62.9° | 55.0° |
| F | C7 | C6 | H11 | 124.0° | 120.0° |
| F | C7 | C6 | C5 | 64.5° | 65.0° |
| F | C7 | C6 | H9 | 55.6° | 55.0° |
| F | C7 | C6 | H10 | 175.5° | 174.9° |
| C7 | C6 | C5 | H9 | 120.0° | 120.0° |
| C7 | C6 | C5 | H10 | 120.1° | 120.0° |
| C7 | C6 | C5 | C8 | 153.9° | 175.0° |
| C7 | C6 | C5 | N1 | 75.8° | 65.0° |
| C7 | C6 | C5 | H8 | 38.9° | 55.0° |
| C7 | C6 | H9 | H10 | 119.9° | 119.9° |
| C6 | C5 | C8 | O1 | 11.0° | 120.0° |
| C6 | C5 | C8 | N1 | 128.0° | 120.0° |
| C6 | C5 | C8 | H8 | 115.0° | 120.0° |
| C6 | C5 | N1 | H8 | 114.2° | 120.0° |
| C6 | C5 | C8 | N2 | 169.5° | 60.0° |
| C6 | C5 | N1 | C4 | 118.2° | 85.0° |
| C6 | C5 | N1 | H7 | 61.8° | 94.9° |
| C5 | C6 | H9 | H10 | 119.9° | 120.1° |
| C5 | C6 | C7 | H11 | 59.5° | 55.0° |
| C21 | C19 | C22 | C20 | 118.4° | 120.0° |
| C21 | C19 | C22 | C13 | 121.6° | 120.0° |
| C21 | C19 | C20 | C13 | 121.3° | 120.0° |
| C21 | C19 | C13 | N3 | 61.2° | 65.8° |
| C21 | C19 | C13 | C12 | 63.1° | 174.2° |
| C21 | C19 | C13 | H18 | 179.7° | 54.2° |
| C21 | C19 | C20 | H29 | 180.0° | 55.2° |
| C21 | C19 | C20 | H30 | 60.0° | 64.8° |
| C21 | C19 | C20 | H31 | 60.0° | 175.1° |
| C19 | C21 | H32 | H33 | 120.0° | 120.0° |
| C19 | C21 | H32 | H34 | 120.0° | 120.0° |
| C19 | C21 | H33 | H34 | 120.0° | 119.9° |
| C21 | C19 | C22 | H35 | 180.0° | 59.9° |
| C21 | C19 | C22 | H36 | 60.0° | 60.0° |
| C21 | C19 | C22 | H37 | 60.0° | 180.0° |
| O1 | C8 | C5 | N2 | 179.5° | 180.0° |
| O1 | C8 | C5 | N1 | 139.0° | 0.0° |
| O1 | C8 | N2 | S | 95.9° | 0.0° |
| O1 | C8 | C5 | H8 | 104.0° | 120.0° |
| O1 | C8 | N2 | H12 | 84.1° | 180.0° |
| C8 | C5 | N1 | H8 | 116.5° | 120.0° |
| C8 | C5 | N1 | C4 | 112.6° | 155.0° |
| C5 | C8 | N2 | S | 83.6° | 180.0° |
| C8 | C5 | N1 | H7 | 67.4° | 25.0° |
| C8 | C5 | C6 | H9 | 33.8° | 65.0° |
| C8 | C5 | C6 | H10 | 86.1° | 55.0° |
| C5 | C8 | N2 | H12 | 96.4° | 0.0° |
| N1 | C5 | C8 | N2 | 41.5° | 180.0° |
| C5 | N1 | C4 | H7 | 180.0° | 180.0° |
| C5 | N1 | C4 | O | 4.8° | 0.0° |
| C5 | N1 | C4 | C2 | 175.2° | 180.0° |
| N1 | C5 | C6 | H9 | 164.2° | 55.0° |
| N1 | C5 | C6 | H10 | 44.3° | 175.0° |
| O3 | S | N2 | C8 | 2.9° | 51.1° |
| O3 | S | C9 | C11 | 21.5° | 137.1° |
| O3 | S | C9 | C10 | 91.2° | 68.4° |
| O3 | S | N2 | C9 | 115.2° | 116.1° |
| O3 | S | N2 | O2 | 129.3° | 127.9° |
| O3 | S | C9 | O2 | 131.2° | 136.7° |
| O3 | S | N2 | H12 | 177.1° | 129.0° |
| O3 | S | C9 | H13 | 124.1° | 77.2° |
| C8 | N2 | S | H12 | 180.0° | 180.0° |
| C8 | N2 | S | C9 | 118.1° | 65.0° |
| C8 | N2 | S | O2 | 126.4° | 179.0° |
| N2 | C8 | C5 | H8 | 75.5° | 60.0° |
| C22 | C19 | C20 | C13 | 120.2° | 120.0° |
| C22 | C19 | C13 | N3 | 59.2° | 54.3° |
| C22 | C19 | C13 | C12 | 176.4° | 65.7° |
| C22 | C19 | C13 | H18 | 59.2° | 174.3° |
| C22 | C19 | C20 | H29 | 61.4° | 175.3° |
| C22 | C19 | C20 | H30 | 58.6° | 55.2° |
| C22 | C19 | C20 | H31 | 178.5° | 64.8° |
| C22 | C19 | C21 | H32 | 180.0° | 180.0° |
| C22 | C19 | C21 | H33 | 60.0° | 59.9° |
| C22 | C19 | C21 | H34 | 60.0° | 60.0° |
| C19 | C22 | H35 | H36 | 120.0° | 120.0° |
| C19 | C22 | H35 | H37 | 120.0° | 120.0° |
| C19 | C22 | H36 | H37 | 120.0° | 120.0° |
| C20 | C19 | C13 | N3 | 178.8° | 174.3° |
| C20 | C19 | C13 | C12 | 56.9° | 54.3° |
| C20 | C19 | C13 | H18 | 60.4° | 65.7° |
| C19 | C20 | H29 | H30 | 120.0° | 120.1° |
| C19 | C20 | H29 | H31 | 120.0° | 119.9° |
| C19 | C20 | H30 | H31 | 120.0° | 120.0° |
| C20 | C19 | C21 | H32 | 61.5° | 60.0° |
| C20 | C19 | C21 | H33 | 58.5° | 179.9° |
| C20 | C19 | C21 | H34 | 178.5° | 60.0° |
| C20 | C19 | C22 | H35 | 61.6° | 60.0° |
| C20 | C19 | C22 | H36 | 178.4° | 179.9° |
| C20 | C19 | C22 | H37 | 58.4° | 60.0° |
| C19 | C13 | C12 | O6 | 69.4° | 81.4° |
| C19 | C13 | N3 | C12 | 126.9° | 120.0° |
| C19 | C13 | N3 | H18 | 117.7° | 120.0° |
| C19 | C13 | N3 | C14 | 141.4° | 85.0° |
| C19 | C13 | C12 | H18 | 117.1° | 120.1° |
| C19 | C13 | C12 | N | 110.5° | 98.6° |
| C19 | C13 | N3 | H19 | 38.6° | 95.0° |
| C13 | C19 | C20 | H29 | 58.7° | 64.7° |
| C13 | C19 | C20 | H30 | 178.7° | 175.2° |
| C13 | C19 | C20 | H31 | 61.3° | 55.2° |
| C13 | C19 | C21 | H32 | 59.0° | 60.0° |
| C13 | C19 | C21 | H33 | 179.0° | 60.1° |
| C13 | C19 | C21 | H34 | 61.0° | 180.0° |
| C13 | C19 | C22 | H35 | 58.4° | 180.0° |
| C13 | C19 | C22 | H36 | 61.7° | 60.1° |
| C13 | C19 | C22 | H37 | 178.4° | 60.0° |
| C10 | C11 | C9 | H16 | 109.5° | 107.5° |
| C10 | C11 | C9 | H17 | 109.5° | 107.5° |
| C11 | C10 | C9 | H14 | 109.5° | 107.5° |
| C11 | C10 | C9 | H15 | 109.5° | 107.5° |
| C11 | C10 | C9 | S | 109.1° | 107.5° |
| C10 | C11 | C9 | H13 | 107.8° | 107.5° |
| C11 | C10 | H14 | H15 | 144.7° | 145.7° |
| C10 | C11 | H16 | H17 | 144.8° | 145.6° |
| C11 | C9 | S | N2 | 92.4° | 111.2° |
| C11 | C9 | S | H13 | 145.5° | 145.7° |
| C11 | C9 | S | O2 | 152.7° | 0.4° |
| C9 | C11 | H16 | H17 | 144.7° | 145.7° |
| O6 | C12 | C13 | N3 | 57.6° | 38.6° |
| O6 | C12 | C13 | N | 179.9° | 180.0° |
| O6 | C12 | N | C2 | 2.4° | 3.9° |
| O6 | C12 | N | C1 | 178.8° | 176.1° |
| O6 | C12 | C13 | H18 | 173.5° | 158.5° |
| N1 | C4 | O | C2 | 180.0° | 180.0° |
| N1 | C4 | C2 | N | 139.3° | 180.0° |
| N1 | C4 | C2 | C3 | 106.0° | 62.2° |
| N1 | C4 | C2 | H4 | 16.1° | 58.9° |
| C4 | N1 | C5 | H8 | 3.9° | 35.0° |
| O | C4 | C2 | N | 40.7° | 0.0° |
| O | C4 | C2 | C3 | 74.0° | 117.8° |
| O | C4 | C2 | H4 | 163.8° | 121.1° |
| O | C4 | N1 | H7 | 175.2° | 179.9° |
| C10 | C9 | S | N2 | 22.7° | 179.9° |
| C10 | C9 | S | H13 | 144.7° | 145.6° |
| C10 | C9 | S | O2 | 137.6° | 68.3° |
| C9 | C10 | H14 | H15 | 144.6° | 145.7° |
| N2 | S | C9 | O2 | 114.8° | 111.6° |
| N2 | S | C9 | H13 | 122.0° | 34.4° |
| C9 | S | N2 | H12 | 61.9° | 115.0° |
| S | C9 | C10 | H14 | 141.3° | 0.0° |
| S | C9 | C10 | H15 | 0.4° | 145.0° |
| S | C9 | C11 | H16 | 1.2° | 145.0° |
| S | C9 | C11 | H17 | 142.3° | 0.0° |
| O2 | S | N2 | H12 | 53.6° | 1.1° |
| O2 | S | C9 | H13 | 7.2° | 146.1° |
| C13 | N3 | C14 | H19 | 180.0° | 179.9° |
| N3 | C13 | C12 | H18 | 116.0° | 119.9° |
| N3 | C13 | C12 | N | 122.5° | 141.4° |
| C13 | N3 | C14 | O4 | 178.2° | 180.0° |
| C13 | N3 | C14 | O5 | 1.9° | 0.1° |
| C14 | N3 | C13 | C12 | 91.6° | 155.0° |
| N3 | C14 | O4 | O5 | 179.9° | 179.9° |
| N3 | C14 | O4 | C15 | 179.5° | 180.0° |
| C14 | N3 | C13 | H18 | 23.7° | 35.1° |
| C13 | C12 | N | C2 | 177.5° | 176.1° |
| C13 | C12 | N | C1 | 1.2° | 3.9° |
| C12 | C13 | N3 | H19 | 88.3° | 25.0° |
| C4 | C2 | N | C12 | 57.8° | 59.5° |
| C4 | C2 | N | C3 | 120.0° | 119.4° |
| C4 | C2 | N | H4 | 122.7° | 121.2° |
| C4 | C2 | N | C1 | 121.1° | 120.5° |
| C4 | C2 | C3 | H4 | 122.2° | 121.1° |
| C4 | C2 | C3 | C | 144.6° | 97.3° |
| C4 | C2 | C3 | H5 | 25.5° | 144.4° |
| C4 | C2 | C3 | H6 | 96.3° | 21.1° |
| C2 | C4 | N1 | H7 | 4.9° | 0.0° |
| C12 | N | C2 | C1 | 179.0° | 180.0° |
| C12 | N | C2 | C3 | 177.8° | 178.9° |
| C12 | N | C1 | C | 158.4° | 155.9° |
| C12 | N | C1 | H2 | 39.7° | 37.0° |
| C12 | N | C1 | H3 | 82.9° | 85.3° |
| C12 | N | C2 | H4 | 64.8° | 61.6° |
| N | C12 | C13 | H18 | 6.5° | 21.5° |
| C14 | O4 | C15 | C18 | 178.1° | 59.9° |
| C14 | O4 | C15 | C16 | 60.4° | 60.0° |
| C14 | O4 | C15 | C17 | 63.8° | 180.0° |
| O4 | C14 | N3 | H19 | 1.8° | 0.1° |
| O4 | C15 | C18 | C16 | 118.0° | 120.0° |
| O4 | C15 | C18 | C17 | 117.6° | 120.0° |
| C15 | O4 | C14 | O5 | 0.6° | 0.1° |
| O4 | C15 | C16 | C17 | 123.0° | 120.0° |
| O4 | C15 | C16 | H20 | 180.0° | 60.0° |
| O4 | C15 | C16 | H21 | 60.0° | 180.0° |
| O4 | C15 | C16 | H22 | 60.0° | 60.0° |
| O4 | C15 | C17 | H23 | 180.0° | 60.0° |
| O4 | C15 | C17 | H24 | 60.0° | 180.0° |
| O4 | C15 | C17 | H25 | 60.0° | 60.0° |
| O4 | C15 | C18 | H26 | 180.0° | 60.0° |
| O4 | C15 | C18 | H27 | 60.0° | 180.0° |
| O4 | C15 | C18 | H28 | 60.0° | 60.0° |
| C18 | C15 | C16 | C17 | 123.7° | 120.0° |
| C18 | C15 | C16 | H20 | 66.7° | 180.0° |
| C18 | C15 | C16 | H21 | 53.3° | 60.0° |
| C18 | C15 | C16 | H22 | 173.3° | 60.0° |
| C18 | C15 | C17 | H23 | 66.7° | 60.0° |
| C18 | C15 | C17 | H24 | 173.3° | 60.0° |
| C18 | C15 | C17 | H25 | 53.3° | 180.0° |
| C15 | C18 | H26 | H27 | 120.0° | 120.0° |
| C15 | C18 | H26 | H28 | 120.0° | 120.0° |
| C15 | C18 | H27 | H28 | 120.0° | 120.0° |
| O5 | C14 | N3 | H19 | 178.2° | 180.0° |
| N | C2 | C3 | H4 | 118.1° | 119.5° |
| C2 | N | C1 | C | 22.7° | 24.1° |
| N | C2 | C3 | C | 24.9° | 22.1° |
| C2 | N | C1 | H2 | 141.5° | 143.0° |
| C2 | N | C1 | H3 | 96.0° | 94.7° |
| N | C2 | C3 | H5 | 94.2° | 96.2° |
| N | C2 | C3 | H6 | 143.9° | 140.5° |
| C1 | N | C2 | C3 | 1.2° | 1.1° |
| N | C1 | C | H2 | 118.7° | 118.9° |
| N | C1 | C | H3 | 118.7° | 118.9° |
| N | C1 | C | C3 | 37.5° | 37.0° |
| N | C1 | C | O7 | 78.2° | 155.1° |
| N | C1 | C | H1 | 158.7° | 81.1° |
| N | C1 | H2 | H3 | 123.6° | 122.4° |
| C1 | N | C2 | H4 | 116.2° | 118.4° |
| C2 | C3 | C | C1 | 39.2° | 35.4° |
| C2 | C3 | C | H5 | 119.1° | 118.3° |
| C2 | C3 | C | H6 | 119.0° | 118.4° |
| C2 | C3 | C | O7 | 71.9° | 153.5° |
| C2 | C3 | C | H1 | 160.3° | 82.6° |
| C2 | C3 | H5 | H6 | 122.7° | 123.3° |
| C15 | C16 | H20 | H21 | 120.0° | 120.0° |
| C15 | C16 | H20 | H22 | 120.0° | 120.1° |
| C15 | C16 | H21 | H22 | 120.0° | 120.0° |
| C16 | C15 | C17 | H23 | 56.7° | 180.0° |
| C16 | C15 | C17 | H24 | 63.3° | 60.0° |
| C16 | C15 | C17 | H25 | 176.7° | 60.0° |
| C16 | C15 | C18 | H26 | 62.0° | 60.0° |
| C16 | C15 | C18 | H27 | 178.0° | 60.0° |
| C16 | C15 | C18 | H28 | 58.0° | 180.0° |
| C17 | C15 | C16 | H20 | 57.0° | 60.0° |
| C17 | C15 | C16 | H21 | 177.0° | 60.0° |
| C17 | C15 | C16 | H22 | 63.0° | 180.0° |
| C15 | C17 | H23 | H24 | 120.0° | 120.0° |
| C15 | C17 | H23 | H25 | 120.0° | 120.0° |
| C15 | C17 | H24 | H25 | 119.9° | 120.0° |
| C17 | C15 | C18 | H26 | 62.4° | 180.0° |
| C17 | C15 | C18 | H27 | 57.6° | 60.0° |
| C17 | C15 | C18 | H28 | 177.6° | 60.0° |
| C1 | C | C3 | O7 | 111.0° | 118.1° |
| C1 | C | C3 | H1 | 121.1° | 118.1° |
| C1 | C | O7 | H1 | 122.4° | 123.9° |
| C1 | C | O7 | C23 | 153.0° | 85.5° |
| C | C1 | H2 | H3 | 123.7° | 122.3° |
| C1 | C | C3 | H5 | 79.9° | 82.9° |
| C1 | C | C3 | H6 | 158.2° | 153.9° |
| C3 | C | O7 | H1 | 127.3° | 123.9° |
| C3 | C | O7 | C23 | 96.6° | 162.2° |
| C3 | C | C1 | H2 | 156.2° | 155.8° |
| C3 | C | C1 | H3 | 81.2° | 81.9° |
| C | C3 | C2 | H4 | 93.2° | 141.6° |
| C | C3 | H5 | H6 | 122.7° | 123.2° |
| C | O7 | C23 | C24 | 177.6° | 176.5° |
| C | O7 | C23 | C31 | 2.8° | 3.2° |
| O7 | C | C1 | H2 | 40.5° | 86.1° |
| O7 | C | C1 | H3 | 163.1° | 36.1° |
| O7 | C | C3 | H5 | 169.1° | 35.2° |
| O7 | C | C3 | H6 | 47.2° | 88.0° |
| O7 | C23 | C24 | C25 | 0.1° | 0.0° |
| O7 | C23 | C24 | C31 | 179.6° | 179.7° |
| O7 | C23 | C24 | C29 | 179.8° | 180.0° |
| O7 | C23 | C31 | C30 | 179.2° | 179.8° |
| C23 | O7 | C | H1 | 30.7° | 38.3° |
| O7 | C23 | C31 | H41 | 0.8° | 0.0° |
| C26 | C25 | C24 | H38 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 179.8° | 180.0° |
| C25 | C26 | C27 | H39 | 180.0° | 180.0° |
| C26 | C25 | C24 | C29 | 0.0° | 0.0° |
| C25 | C26 | C27 | O8 | 179.6° | 179.9° |
| C25 | C26 | C27 | C28 | 0.1° | 0.0° |
| C25 | C24 | C23 | C29 | 179.8° | 180.0° |
| C25 | C24 | C23 | C31 | 179.7° | 179.8° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C25 | C24 | C29 | C28 | 0.1° | 0.1° |
| C25 | C24 | C29 | N4 | 179.6° | 180.0° |
| C24 | C25 | C26 | H39 | 179.9° | 180.0° |
| C24 | C23 | C31 | C30 | 0.4° | 0.5° |
| C23 | C24 | C29 | C28 | 179.9° | 180.0° |
| C23 | C24 | C29 | N4 | 0.2° | 0.1° |
| C23 | C24 | C25 | H38 | 0.2° | 0.0° |
| C24 | C23 | C31 | H41 | 179.6° | 179.7° |
| C31 | C23 | C24 | C29 | 0.1° | 0.3° |
| C23 | C31 | C30 | H41 | 180.0° | 179.8° |
| C23 | C31 | C30 | N4 | 0.8° | 0.5° |
| C23 | C31 | C30 | C32 | 177.2° | 179.8° |
| C26 | C27 | O8 | C28 | 179.7° | 179.9° |
| C26 | C27 | O8 | C38 | 179.9° | 0.1° |
| C26 | C27 | C28 | C29 | 0.0° | 0.0° |
| C27 | C26 | C25 | H38 | 179.9° | 180.0° |
| C26 | C27 | C28 | H40 | 180.0° | 179.9° |
| C24 | C29 | C28 | C27 | 0.1° | 0.0° |
| C24 | C29 | C28 | N4 | 179.7° | 179.9° |
| C24 | C29 | N4 | C30 | 0.2° | 0.1° |
| C29 | C24 | C25 | H38 | 180.0° | 180.0° |
| C24 | C29 | C28 | H40 | 179.9° | 180.0° |
| C31 | C30 | N4 | C29 | 0.8° | 0.3° |
| C31 | C30 | N4 | C32 | 178.1° | 179.7° |
| C31 | C30 | C32 | C37 | 31.5° | 0.0° |
| C31 | C30 | C32 | C33 | 147.3° | 179.8° |
| O8 | C27 | C28 | C29 | 179.6° | 179.9° |
| O8 | C27 | C26 | H39 | 0.4° | 0.1° |
| O8 | C27 | C28 | H40 | 0.4° | 0.0° |
| C27 | O8 | C38 | H47 | 180.0° | 60.0° |
| C27 | O8 | C38 | H48 | 60.0° | 59.9° |
| C27 | O8 | C38 | H49 | 60.0° | 180.0° |
| C28 | C27 | O8 | C38 | 0.2° | 180.0° |
| C27 | C28 | C29 | H40 | 180.0° | 180.0° |
| C27 | C28 | C29 | N4 | 179.6° | 180.0° |
| C28 | C27 | C26 | H39 | 179.9° | 180.0° |
| O8 | C38 | H47 | H48 | 120.0° | 120.0° |
| O8 | C38 | H47 | H49 | 120.0° | 120.0° |
| O8 | C38 | H48 | H49 | 120.0° | 120.0° |
| C28 | C29 | N4 | C30 | 179.5° | 180.0° |
| C29 | N4 | C30 | C32 | 177.4° | 180.0° |
| N4 | C29 | C28 | H40 | 0.3° | 0.1° |
| N4 | C30 | C32 | C37 | 150.3° | 179.7° |
| N4 | C30 | C32 | C33 | 30.8° | 0.1° |
| N4 | C30 | C31 | H41 | 179.1° | 179.7° |
| C30 | C32 | C37 | C33 | 178.9° | 179.8° |
| C30 | C32 | C37 | C36 | 178.7° | 179.7° |
| C30 | C32 | C33 | C34 | 178.8° | 180.0° |
| C32 | C30 | C31 | H41 | 2.8° | 0.0° |
| C30 | C32 | C33 | H42 | 1.3° | 0.0° |
| C30 | C32 | C37 | H46 | 1.2° | 0.1° |
| C32 | C37 | C36 | H46 | 180.0° | 179.8° |
| C32 | C37 | C36 | C35 | 0.1° | 0.6° |
| C37 | C32 | C33 | C34 | 0.2° | 0.2° |
| C37 | C32 | C33 | H42 | 179.8° | 179.8° |
| C32 | C37 | C36 | H45 | 179.9° | 179.7° |
| C36 | C37 | C32 | C33 | 0.2° | 0.5° |
| C37 | C36 | C35 | H45 | 180.0° | 179.7° |
| C37 | C36 | C35 | C34 | 0.1° | 0.3° |
| C37 | C36 | C35 | H44 | 180.0° | 179.7° |
| C32 | C33 | C34 | H42 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 0.0° | 0.0° |
| C32 | C33 | C34 | H43 | 180.0° | 180.0° |
| C33 | C32 | C37 | H46 | 179.9° | 179.7° |
| C36 | C35 | C34 | C33 | 0.1° | 0.0° |
| C36 | C35 | C34 | H44 | 180.0° | 179.9° |
| C36 | C35 | C34 | H43 | 179.9° | 179.9° |
| C35 | C36 | C37 | H46 | 180.0° | 179.6° |
| C33 | C34 | C35 | H43 | 180.0° | 180.0° |
| C33 | C34 | C35 | H44 | 179.9° | 180.0° |
| C35 | C34 | C33 | H42 | 179.9° | 180.0° |
| C34 | C35 | C36 | H45 | 179.9° | 179.9° |
| H1 | C | C1 | H2 | 82.6° | 37.8° |
| H1 | C | C1 | H3 | 40.0° | 160.0° |
| H1 | C | C3 | H5 | 41.2° | 159.1° |
| H1 | C | C3 | H6 | 80.6° | 35.8° |
| H4 | C2 | C3 | H5 | 147.8° | 23.3° |
| H4 | C2 | C3 | H6 | 25.9° | 100.0° |
| H7 | N1 | C5 | H8 | 176.1° | 145.0° |
| H8 | C5 | C6 | H9 | 81.1° | 175.0° |
| H8 | C5 | C6 | H10 | 159.0° | 65.0° |
| H9 | C6 | C7 | H11 | 179.5° | 175.0° |
| H10 | C6 | C7 | H11 | 60.5° | 65.1° |
| H13 | C9 | C10 | H14 | 1.8° | 145.0° |
| H13 | C9 | C10 | H15 | 142.7° | 0.0° |
| H13 | C9 | C11 | H16 | 142.8° | 0.0° |
| H13 | C9 | C11 | H17 | 1.7° | 145.0° |
| H14 | C10 | C11 | H16 | 141.1° | 145.0° |
| H14 | C10 | C11 | H17 | 0.1° | 0.1° |
| H15 | C10 | C11 | H16 | 0.1° | 0.1° |
| H15 | C10 | C11 | H17 | 141.1° | 145.0° |
| H18 | C13 | N3 | H19 | 156.3° | 145.0° |
| H20 | C16 | H21 | H22 | 120.0° | 120.0° |
| H23 | C17 | H24 | H25 | 120.0° | 120.0° |
| H26 | C18 | H27 | H28 | 120.0° | 120.0° |
| H29 | C20 | H30 | H31 | 120.0° | 119.9° |
| H32 | C21 | H33 | H34 | 120.0° | 120.0° |
| H35 | C22 | H36 | H37 | 120.0° | 120.0° |
| H38 | C25 | C26 | H39 | 0.1° | 0.0° |
| H42 | C33 | C34 | H43 | 0.1° | 0.0° |
| H43 | C34 | C35 | H44 | 0.1° | 0.0° |
| H44 | C35 | C36 | H45 | 0.0° | 0.0° |
| H45 | C36 | C37 | H46 | 0.0° | 0.1° |
| H47 | C38 | H48 | H49 | 120.0° | 120.0° |
