8Z0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.55Å | 1.51Å | |
| C14 | O8 | sing | 1.45Å | 1.49Å | |
| C13 | C12 | sing | 1.55Å | 1.49Å | |
| S2 | C28 | sing | 1.84Å | 1.79Å | |
| S2 | C31 | sing | 1.84Å | 1.77Å | |
| O8 | C15 | sing | 1.44Å | 1.47Å | |
| C15 | C12 | sing | 1.54Å | 1.50Å | |
| C29 | C28 | sing | 1.53Å | 1.52Å | |
| C30 | C28 | sing | 1.53Å | 1.49Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C28 | C27 | sing | 1.55Å | 1.54Å | |
| C31 | N4 | sing | 1.48Å | 1.45Å | |
| O | C16 | doub | 1.21Å | 1.21Å | |
| C11 | C16 | sing | 1.51Å | 1.52Å | |
| C11 | N2 | sing | 1.47Å | 1.42Å | |
| C27 | N4 | sing | 1.46Å | 1.43Å | |
| C27 | C32 | sing | 1.51Å | 1.53Å | |
| C16 | N3 | sing | 1.35Å | 1.48Å | |
| N4 | C26 | sing | 1.35Å | 1.48Å | |
| N2 | C10 | sing | 1.35Å | 1.43Å | |
| O5 | C32 | doub | 1.21Å | 1.23Å | |
| C32 | N5 | sing | 1.35Å | 1.45Å | |
| N3 | C17 | sing | 1.46Å | 1.44Å | |
| N5 | C33 | sing | 1.47Å | 1.46Å | |
| C26 | C25 | sing | 1.51Å | 1.53Å | |
| C26 | O4 | doub | 1.21Å | 1.22Å | |
| C25 | C17 | sing | 1.53Å | 1.53Å | |
| C25 | O2 | sing | 1.43Å | 1.39Å | |
| C10 | O3 | doub | 1.22Å | 1.21Å | |
| C10 | C9 | sing | 1.47Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| O7 | C9 | sing | 1.35Å | 1.37Å | Aromatic |
| O7 | C6 | sing | 1.35Å | 1.54Å | Aromatic |
| C33 | C34 | sing | 1.51Å | 1.54Å | |
| O1 | C7 | sing | 1.43Å | 1.39Å | |
| O1 | C1 | sing | 1.36Å | 1.40Å | |
| C40 | C39 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | doub | 1.36Å | 1.26Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.56Å | |
| C24 | C19 | doub | 1.38Å | 1.52Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.36Å | Aromatic |
| C34 | C39 | doub | 1.38Å | 1.53Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | C5 | sing | 1.46Å | 1.31Å | Aromatic |
| C39 | C38 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.33Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.50Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.52Å | Aromatic |
| C41 | C35 | sing | 1.51Å | 1.49Å | |
| C22 | C21 | sing | 1.38Å | 1.35Å | Aromatic |
| C35 | C36 | doub | 1.38Å | 1.54Å | Aromatic |
| C38 | C37 | doub | 1.38Å | 1.53Å | Aromatic |
| C4 | C3 | sing | 1.37Å | 1.41Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å | |
| C33 | H26 | sing | 1.09Å | 1.10Å | |
| C33 | H27 | sing | 1.09Å | 1.10Å | |
| C30 | H28 | sing | 1.09Å | 1.10Å | |
| C30 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.08Å | 1.08Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.08Å | 1.08Å | |
| N5 | H35 | sing | 0.97Å | 1.00Å | |
| C22 | H36 | sing | 1.08Å | 1.08Å | |
| C23 | H37 | sing | 1.08Å | 1.08Å | |
| C24 | H38 | sing | 1.08Å | 1.08Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C41 | H40 | sing | 1.09Å | 1.10Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H42 | sing | 1.09Å | 1.10Å | |
| C36 | H43 | sing | 1.08Å | 1.08Å | |
| C37 | H44 | sing | 1.08Å | 1.08Å | |
| C38 | H45 | sing | 1.08Å | 1.08Å | |
| C40 | H46 | sing | 1.09Å | 1.10Å | |
| C40 | H47 | sing | 1.09Å | 1.10Å | |
| C40 | H48 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | O8 | 105.6° | 104.7° |
| C14 | C13 | C12 | 103.6° | 104.0° |
| C14 | C13 | H12 | 110.9° | 110.5° |
| C14 | C13 | H13 | 110.9° | 110.6° |
| C13 | C14 | H20 | 110.4° | 110.4° |
| C13 | C14 | H21 | 110.4° | 110.3° |
| C14 | O8 | C15 | 101.5° | 105.3° |
| O8 | C14 | H20 | 110.4° | 110.5° |
| O8 | C14 | H21 | 110.4° | 110.4° |
| C13 | C12 | C15 | 107.2° | 104.2° |
| C13 | C12 | C11 | 108.8° | 110.5° |
| C13 | C12 | H10 | 111.2° | 110.5° |
| C12 | C13 | H12 | 110.9° | 110.5° |
| C12 | C13 | H13 | 110.9° | 110.5° |
| C28 | S2 | C31 | 91.7° | 93.8° |
| S2 | C28 | C29 | 109.2° | 111.1° |
| S2 | C28 | C30 | 110.5° | 111.1° |
| S2 | C28 | C27 | 104.0° | 101.4° |
| S2 | C31 | N4 | 106.5° | 102.5° |
| S2 | C31 | H18 | 110.2° | 110.9° |
| S2 | C31 | H19 | 110.2° | 110.9° |
| O8 | C15 | C12 | 101.4° | 104.8° |
| O8 | C15 | H16 | 111.4° | 110.3° |
| O8 | C15 | H17 | 111.4° | 110.5° |
| C15 | C12 | C11 | 107.7° | 110.6° |
| C15 | C12 | H10 | 111.1° | 110.5° |
| C12 | C15 | H16 | 111.4° | 110.4° |
| C12 | C15 | H17 | 111.5° | 110.4° |
| C29 | C28 | C30 | 110.1° | 110.9° |
| C29 | C28 | C27 | 111.5° | 111.0° |
| C28 | C29 | H23 | 109.5° | 109.5° |
| C28 | C29 | H24 | 109.5° | 109.5° |
| C28 | C29 | H25 | 109.5° | 109.5° |
| C30 | C28 | C27 | 111.4° | 111.1° |
| C28 | C30 | H28 | 109.5° | 109.5° |
| C28 | C30 | H29 | 109.4° | 109.5° |
| C28 | C30 | H30 | 109.5° | 109.5° |
| C12 | C11 | C16 | 111.2° | 109.5° |
| C12 | C11 | N2 | 113.5° | 109.5° |
| C12 | C11 | H8 | 109.6° | 109.5° |
| C11 | C12 | H10 | 110.7° | 110.5° |
| C28 | C27 | N4 | 106.3° | 113.2° |
| C28 | C27 | C32 | 114.7° | 108.7° |
| C28 | C27 | H11 | 107.9° | 108.7° |
| C31 | N4 | C27 | 116.4° | 115.1° |
| C31 | N4 | C26 | 122.4° | 122.4° |
| N4 | C31 | H18 | 110.2° | 110.8° |
| N4 | C31 | H19 | 110.2° | 110.8° |
| O | C16 | C11 | 121.8° | 120.0° |
| O | C16 | N3 | 121.0° | 120.0° |
| C16 | C11 | N2 | 101.7° | 109.4° |
| C11 | C16 | N3 | 117.1° | 120.0° |
| C16 | C11 | H8 | 109.6° | 109.5° |
| C11 | N2 | C10 | 122.4° | 120.0° |
| N2 | C11 | H8 | 111.0° | 109.4° |
| C11 | N2 | H9 | 118.8° | 120.0° |
| N4 | C27 | C32 | 110.6° | 108.8° |
| C27 | N4 | C26 | 121.2° | 122.5° |
| N4 | C27 | H11 | 109.3° | 108.7° |
| C27 | C32 | O5 | 120.9° | 120.0° |
| C27 | C32 | N5 | 118.2° | 120.0° |
| C32 | C27 | H11 | 107.9° | 108.7° |
| C16 | N3 | C17 | 120.8° | 120.0° |
| C16 | N3 | H15 | 119.6° | 120.0° |
| N4 | C26 | C25 | 117.0° | 120.1° |
| N4 | C26 | O4 | 120.2° | 120.0° |
| N2 | C10 | O3 | 122.8° | 120.0° |
| N2 | C10 | C9 | 112.3° | 120.0° |
| C10 | N2 | H9 | 118.8° | 120.0° |
| O5 | C32 | N5 | 120.9° | 120.0° |
| C32 | N5 | C33 | 119.0° | 120.0° |
| C32 | N5 | H35 | 120.5° | 120.0° |
| N3 | C17 | C25 | 105.7° | 109.5° |
| N3 | C17 | C18 | 110.3° | 109.5° |
| N3 | C17 | H14 | 111.3° | 109.5° |
| C17 | N3 | H15 | 119.6° | 120.0° |
| N5 | C33 | C34 | 109.4° | 109.5° |
| N5 | C33 | H26 | 109.5° | 109.4° |
| N5 | C33 | H27 | 109.5° | 109.5° |
| C33 | N5 | H35 | 120.5° | 120.0° |
| C25 | C26 | O4 | 122.8° | 120.0° |
| C26 | C25 | C17 | 107.8° | 109.5° |
| C26 | C25 | O2 | 110.1° | 109.5° |
| C26 | C25 | H39 | 108.4° | 109.4° |
| C17 | C25 | O2 | 111.9° | 109.5° |
| C25 | C17 | C18 | 109.2° | 109.5° |
| C25 | C17 | H14 | 109.9° | 109.5° |
| C17 | C25 | H39 | 108.3° | 109.5° |
| C25 | O2 | H22 | 109.5° | 114.0° |
| O2 | C25 | H39 | 110.3° | 109.5° |
| O3 | C10 | C9 | 124.9° | 120.0° |
| C10 | C9 | O7 | 116.3° | 125.2° |
| C10 | C9 | C8 | 132.4° | 125.1° |
| C17 | C18 | C19 | 111.5° | 109.5° |
| C18 | C17 | H14 | 110.3° | 109.4° |
| C17 | C18 | H32 | 109.0° | 109.5° |
| C17 | C18 | H33 | 109.0° | 109.5° |
| C9 | O7 | C6 | 99.3° | 110.8° |
| O7 | C9 | C8 | 111.3° | 109.8° |
| O7 | C6 | C1 | 126.6° | 133.2° |
| O7 | C6 | C5 | 109.1° | 107.7° |
| C33 | C34 | C39 | 118.5° | 120.0° |
| C33 | C34 | C35 | 121.1° | 120.0° |
| C34 | C33 | H26 | 109.5° | 109.5° |
| C34 | C33 | H27 | 109.5° | 109.5° |
| C7 | O1 | C1 | 116.8° | 117.0° |
| O1 | C7 | H4 | 109.5° | 109.5° |
| O1 | C7 | H5 | 109.4° | 109.5° |
| O1 | C7 | H6 | 109.5° | 109.5° |
| O1 | C1 | C6 | 114.5° | 120.1° |
| O1 | C1 | C2 | 127.1° | 120.1° |
| C40 | C39 | C34 | 119.4° | 120.0° |
| C40 | C39 | C38 | 120.7° | 120.0° |
| C39 | C40 | H46 | 109.5° | 109.5° |
| C39 | C40 | H47 | 109.5° | 109.5° |
| C39 | C40 | H48 | 109.5° | 109.4° |
| C9 | C8 | C5 | 120.4° | 106.1° |
| C9 | C8 | H7 | 119.8° | 127.1° |
| C1 | C6 | C5 | 124.3° | 119.1° |
| C6 | C1 | C2 | 118.4° | 119.8° |
| C6 | C5 | C8 | 99.9° | 105.7° |
| C6 | C5 | C4 | 117.0° | 120.2° |
| C1 | C2 | C3 | 119.6° | 120.7° |
| C1 | C2 | H1 | 120.2° | 119.7° |
| C18 | C19 | C24 | 119.9° | 120.0° |
| C18 | C19 | C20 | 119.9° | 120.0° |
| C19 | C18 | H32 | 109.0° | 109.5° |
| C19 | C18 | H33 | 108.9° | 109.5° |
| C19 | C24 | C23 | 118.8° | 120.0° |
| C24 | C19 | C20 | 120.2° | 119.9° |
| C19 | C24 | H38 | 120.6° | 120.0° |
| C24 | C23 | C22 | 121.0° | 120.0° |
| C24 | C23 | H37 | 119.5° | 120.0° |
| C23 | C24 | H38 | 120.6° | 120.0° |
| C39 | C34 | C35 | 120.4° | 120.0° |
| C34 | C39 | C38 | 120.0° | 120.0° |
| C34 | C35 | C41 | 120.5° | 120.0° |
| C34 | C35 | C36 | 120.1° | 120.0° |
| C8 | C5 | C4 | 143.1° | 134.1° |
| C5 | C8 | H7 | 119.8° | 126.9° |
| C39 | C38 | C37 | 119.7° | 120.0° |
| C39 | C38 | H45 | 120.1° | 120.0° |
| C19 | C20 | C21 | 120.4° | 120.0° |
| C19 | C20 | H31 | 119.8° | 120.0° |
| C23 | C22 | C21 | 119.9° | 120.0° |
| C23 | C22 | H36 | 120.0° | 120.0° |
| C22 | C23 | H37 | 119.5° | 120.0° |
| C5 | C4 | C3 | 118.4° | 119.8° |
| C5 | C4 | H3 | 120.8° | 120.1° |
| C2 | C3 | C4 | 122.3° | 120.5° |
| C3 | C2 | H1 | 120.2° | 119.7° |
| C2 | C3 | H2 | 118.8° | 119.7° |
| C20 | C21 | C22 | 119.7° | 120.0° |
| C21 | C20 | H31 | 119.8° | 120.0° |
| C20 | C21 | H34 | 120.2° | 120.0° |
| C41 | C35 | C36 | 119.4° | 120.0° |
| C35 | C41 | H40 | 109.5° | 109.5° |
| C35 | C41 | H41 | 109.5° | 109.5° |
| C35 | C41 | H42 | 109.5° | 109.5° |
| C22 | C21 | H34 | 120.1° | 120.0° |
| C21 | C22 | H36 | 120.0° | 120.0° |
| C35 | C36 | C37 | 119.4° | 120.0° |
| C35 | C36 | H43 | 120.3° | 120.0° |
| C38 | C37 | C36 | 120.4° | 120.0° |
| C38 | C37 | H44 | 119.8° | 120.0° |
| C37 | C38 | H45 | 120.2° | 120.0° |
| C4 | C3 | H2 | 118.8° | 119.7° |
| C3 | C4 | H3 | 120.8° | 120.1° |
| C37 | C36 | H43 | 120.3° | 120.0° |
| C36 | C37 | H44 | 119.8° | 120.0° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 110.5° |
| H16 | C15 | H17 | 109.5° | 110.3° |
| H18 | C31 | H19 | 109.5° | 110.7° |
| H20 | C14 | H21 | 109.5° | 110.4° |
| H23 | C29 | H24 | 109.5° | 109.5° |
| H23 | C29 | H25 | 109.4° | 109.4° |
| H24 | C29 | H25 | 109.5° | 109.5° |
| H26 | C33 | H27 | 109.5° | 109.5° |
| H28 | C30 | H29 | 109.5° | 109.4° |
| H28 | C30 | H30 | 109.4° | 109.5° |
| H29 | C30 | H30 | 109.5° | 109.5° |
| H32 | C18 | H33 | 109.5° | 109.4° |
| H40 | C41 | H41 | 109.5° | 109.5° |
| H40 | C41 | H42 | 109.5° | 109.5° |
| H41 | C41 | H42 | 109.5° | 109.5° |
| H46 | C40 | H47 | 109.4° | 109.5° |
| H46 | C40 | H48 | 109.5° | 109.4° |
| H47 | C40 | H48 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | O8 | H20 | 119.4° | 118.8° |
| C13 | C14 | O8 | H21 | 119.4° | 118.7° |
| C14 | C13 | C12 | H12 | 119.0° | 118.6° |
| C14 | C13 | C12 | H13 | 119.1° | 118.7° |
| C13 | C14 | O8 | C15 | 39.8° | 40.4° |
| C14 | C13 | C12 | C15 | 10.3° | 0.1° |
| C14 | C13 | C12 | C11 | 105.9° | 118.7° |
| C14 | C13 | C12 | H10 | 131.9° | 118.8° |
| C14 | C13 | H12 | H13 | 122.7° | 122.8° |
| C13 | C14 | H20 | H21 | 121.8° | 122.2° |
| O8 | C14 | C13 | C12 | 18.0° | 23.9° |
| C14 | O8 | C15 | C12 | 44.9° | 40.4° |
| O8 | C14 | C13 | H12 | 101.0° | 94.7° |
| O8 | C14 | C13 | H13 | 137.1° | 142.6° |
| C14 | O8 | C15 | H16 | 73.8° | 78.5° |
| C14 | O8 | C15 | H17 | 163.6° | 159.3° |
| O8 | C14 | H20 | H21 | 121.8° | 122.4° |
| C13 | C12 | C15 | O8 | 34.8° | 23.9° |
| C13 | C12 | C15 | C11 | 116.9° | 118.7° |
| C13 | C12 | C15 | H10 | 121.7° | 118.6° |
| C13 | C12 | C11 | H10 | 122.5° | 122.5° |
| C13 | C12 | C11 | C16 | 59.5° | 175.5° |
| C13 | C12 | C11 | N2 | 173.4° | 64.6° |
| C13 | C12 | C11 | H8 | 61.9° | 55.4° |
| C12 | C13 | H12 | H13 | 122.7° | 122.6° |
| C13 | C12 | C15 | H16 | 83.9° | 94.9° |
| C13 | C12 | C15 | H17 | 153.5° | 142.9° |
| C12 | C13 | C14 | H20 | 101.4° | 142.9° |
| C12 | C13 | C14 | H21 | 137.4° | 94.8° |
| S2 | C28 | C29 | C30 | 121.5° | 124.0° |
| S2 | C28 | C29 | C27 | 114.4° | 112.0° |
| S2 | C28 | C30 | C27 | 115.1° | 112.0° |
| C28 | S2 | C31 | N4 | 25.3° | 33.7° |
| S2 | C28 | C27 | N4 | 36.6° | 23.1° |
| S2 | C28 | C27 | C32 | 86.0° | 97.9° |
| S2 | C28 | C27 | H11 | 153.8° | 143.9° |
| C28 | S2 | C31 | H18 | 144.8° | 84.6° |
| C28 | S2 | C31 | H19 | 94.2° | 152.0° |
| S2 | C28 | C29 | H23 | 180.0° | 52.0° |
| S2 | C28 | C29 | H24 | 60.0° | 68.0° |
| S2 | C28 | C29 | H25 | 60.0° | 171.9° |
| S2 | C28 | C30 | H28 | 180.0° | 172.0° |
| S2 | C28 | C30 | H29 | 60.0° | 68.0° |
| S2 | C28 | C30 | H30 | 60.0° | 52.0° |
| C31 | S2 | C28 | C29 | 83.4° | 85.6° |
| C31 | S2 | C28 | C30 | 155.4° | 150.5° |
| C31 | S2 | C28 | C27 | 35.8° | 32.4° |
| S2 | C31 | N4 | H18 | 119.5° | 118.3° |
| S2 | C31 | N4 | H19 | 119.5° | 118.4° |
| S2 | C31 | N4 | C27 | 6.7° | 25.2° |
| S2 | C31 | N4 | C26 | 171.3° | 155.1° |
| S2 | C31 | H18 | H19 | 121.4° | 123.6° |
| O8 | C15 | C12 | H16 | 118.7° | 118.8° |
| O8 | C15 | C12 | H17 | 118.7° | 119.0° |
| O8 | C15 | C12 | C11 | 82.1° | 142.6° |
| O8 | C15 | C12 | H10 | 156.5° | 94.8° |
| O8 | C15 | H16 | H17 | 123.7° | 122.3° |
| C15 | O8 | C14 | H20 | 79.6° | 159.3° |
| C15 | O8 | C14 | H21 | 159.2° | 78.3° |
| C15 | C12 | C11 | H10 | 121.7° | 122.7° |
| C15 | C12 | C11 | C16 | 175.3° | 69.7° |
| C15 | C12 | C11 | N2 | 70.8° | 50.3° |
| C15 | C12 | C11 | H8 | 54.0° | 170.2° |
| C15 | C12 | C13 | H12 | 129.3° | 118.5° |
| C15 | C12 | C13 | H13 | 108.8° | 118.8° |
| C12 | C15 | H16 | H17 | 123.8° | 122.3° |
| C29 | C28 | C30 | C27 | 124.2° | 124.0° |
| C29 | C28 | C27 | N4 | 81.0° | 95.0° |
| C29 | C28 | C27 | C32 | 156.5° | 144.1° |
| C29 | C28 | C27 | H11 | 36.2° | 25.9° |
| C28 | C29 | H23 | H24 | 120.0° | 120.0° |
| C28 | C29 | H23 | H25 | 120.0° | 120.0° |
| C28 | C29 | H24 | H25 | 120.0° | 120.1° |
| C29 | C28 | C30 | H28 | 59.3° | 64.0° |
| C29 | C28 | C30 | H29 | 60.7° | 56.0° |
| C29 | C28 | C30 | H30 | 179.3° | 176.0° |
| C30 | C28 | C27 | N4 | 155.6° | 141.1° |
| C30 | C28 | C27 | C32 | 33.1° | 20.2° |
| C30 | C28 | C27 | H11 | 87.2° | 98.0° |
| C30 | C28 | C29 | H23 | 58.5° | 176.0° |
| C30 | C28 | C29 | H24 | 178.5° | 56.0° |
| C30 | C28 | C29 | H25 | 61.5° | 64.0° |
| C28 | C30 | H28 | H29 | 120.0° | 120.0° |
| C28 | C30 | H28 | H30 | 120.0° | 120.0° |
| C28 | C30 | H29 | H30 | 120.0° | 120.1° |
| C12 | C11 | C16 | O | 18.1° | 120.0° |
| C12 | C11 | C16 | N2 | 121.2° | 120.0° |
| C12 | C11 | C16 | H8 | 121.3° | 120.0° |
| C12 | C11 | N2 | H8 | 123.9° | 120.0° |
| C12 | C11 | C16 | N3 | 164.2° | 60.0° |
| C12 | C11 | N2 | C10 | 121.3° | 124.2° |
| C12 | C11 | N2 | H9 | 58.7° | 55.8° |
| C11 | C12 | C13 | H12 | 13.1° | 122.7° |
| C11 | C12 | C13 | H13 | 135.0° | 0.1° |
| C11 | C12 | C15 | H16 | 159.2° | 23.8° |
| C11 | C12 | C15 | H17 | 36.6° | 98.4° |
| C28 | C27 | N4 | C31 | 19.8° | 1.4° |
| C28 | C27 | N4 | C32 | 125.1° | 120.9° |
| C28 | C27 | N4 | H11 | 116.2° | 120.8° |
| C28 | C27 | C32 | H11 | 120.2° | 118.1° |
| C28 | C27 | N4 | C26 | 162.1° | 178.9° |
| C28 | C27 | C32 | O5 | 84.1° | 105.1° |
| C28 | C27 | C32 | N5 | 97.2° | 74.9° |
| C27 | C28 | C29 | H23 | 65.6° | 60.0° |
| C27 | C28 | C29 | H24 | 54.4° | 180.0° |
| C27 | C28 | C29 | H25 | 174.4° | 60.0° |
| C27 | C28 | C30 | H28 | 64.9° | 60.0° |
| C27 | C28 | C30 | H29 | 175.1° | 179.9° |
| C27 | C28 | C30 | H30 | 55.1° | 60.0° |
| C31 | N4 | C27 | C26 | 178.0° | 179.7° |
| C31 | N4 | C27 | C32 | 105.2° | 122.3° |
| C31 | N4 | C26 | C25 | 0.7° | 4.1° |
| C31 | N4 | C26 | O4 | 179.9° | 175.9° |
| C31 | N4 | C27 | H11 | 136.0° | 119.5° |
| N4 | C31 | H18 | H19 | 121.4° | 123.3° |
| O | C16 | C11 | N3 | 177.6° | 180.0° |
| O | C16 | C11 | N2 | 103.0° | 0.0° |
| O | C16 | N3 | C17 | 2.8° | 0.0° |
| O | C16 | C11 | H8 | 139.4° | 120.0° |
| O | C16 | N3 | H15 | 177.2° | 180.0° |
| C16 | C11 | N2 | H8 | 116.5° | 120.0° |
| C16 | C11 | N2 | C10 | 119.1° | 115.8° |
| C11 | C16 | N3 | C17 | 179.6° | 180.0° |
| C16 | C11 | N2 | H9 | 60.9° | 64.2° |
| C16 | C11 | C12 | H10 | 63.0° | 52.9° |
| C11 | C16 | N3 | H15 | 0.5° | 0.0° |
| N2 | C11 | C16 | N3 | 74.6° | 180.0° |
| C11 | N2 | C10 | H9 | 180.0° | 180.0° |
| C11 | N2 | C10 | O3 | 2.3° | 5.0° |
| C11 | N2 | C10 | C9 | 177.2° | 175.0° |
| N2 | C11 | C12 | H10 | 50.9° | 172.9° |
| N4 | C27 | C32 | H11 | 119.6° | 118.2° |
| N4 | C27 | C32 | O5 | 36.1° | 18.5° |
| N4 | C27 | C32 | N5 | 142.6° | 161.5° |
| C27 | N4 | C26 | C25 | 178.6° | 175.7° |
| C27 | N4 | C26 | O4 | 2.0° | 4.4° |
| C27 | N4 | C31 | H18 | 126.2° | 93.2° |
| C27 | N4 | C31 | H19 | 112.8° | 143.6° |
| C32 | C27 | N4 | C26 | 72.8° | 58.0° |
| C27 | C32 | O5 | N5 | 178.7° | 180.0° |
| C27 | C32 | N5 | C33 | 179.9° | 180.0° |
| C27 | C32 | N5 | H35 | 0.2° | 0.1° |
| C16 | N3 | C17 | H15 | 180.0° | 179.9° |
| C16 | N3 | C17 | C25 | 98.7° | 155.0° |
| C16 | N3 | C17 | C18 | 143.4° | 85.0° |
| N3 | C16 | C11 | H8 | 43.0° | 60.0° |
| C16 | N3 | C17 | H14 | 20.6° | 35.0° |
| N4 | C26 | C25 | O4 | 179.4° | 180.0° |
| N4 | C26 | C25 | C17 | 90.8° | 78.0° |
| N4 | C26 | C25 | O2 | 146.9° | 161.9° |
| C26 | N4 | C27 | H11 | 45.9° | 60.3° |
| C26 | N4 | C31 | H18 | 51.8° | 86.6° |
| C26 | N4 | C31 | H19 | 69.2° | 36.7° |
| N4 | C26 | C25 | H39 | 26.2° | 41.9° |
| N2 | C10 | O3 | C9 | 179.5° | 179.9° |
| N2 | C10 | C9 | O7 | 7.7° | 0.1° |
| N2 | C10 | C9 | C8 | 169.2° | 180.0° |
| C10 | N2 | C11 | H8 | 2.6° | 4.2° |
| O5 | C32 | N5 | C33 | 1.2° | 0.0° |
| O5 | C32 | C27 | H11 | 155.7° | 136.8° |
| O5 | C32 | N5 | H35 | 178.9° | 179.9° |
| C32 | N5 | C33 | H35 | 180.0° | 179.9° |
| C32 | N5 | C33 | C34 | 138.0° | 180.0° |
| N5 | C32 | C27 | H11 | 23.0° | 43.2° |
| C32 | N5 | C33 | H26 | 102.0° | 60.1° |
| C32 | N5 | C33 | H27 | 18.0° | 59.9° |
| N3 | C17 | C25 | C26 | 162.4° | 175.3° |
| N3 | C17 | C25 | C18 | 118.7° | 120.0° |
| N3 | C17 | C25 | H14 | 120.2° | 120.0° |
| N3 | C17 | C25 | O2 | 76.4° | 64.7° |
| N3 | C17 | C18 | H14 | 123.3° | 120.0° |
| N3 | C17 | C18 | C19 | 52.0° | 65.0° |
| N3 | C17 | C18 | H32 | 68.3° | 175.0° |
| N3 | C17 | C18 | H33 | 172.3° | 55.0° |
| N3 | C17 | C25 | H39 | 45.4° | 55.4° |
| N5 | C33 | C34 | H26 | 120.0° | 119.9° |
| N5 | C33 | C34 | H27 | 120.0° | 120.0° |
| N5 | C33 | C34 | C39 | 92.4° | 90.0° |
| N5 | C33 | C34 | C35 | 87.9° | 90.6° |
| N5 | C33 | H26 | H27 | 120.1° | 120.0° |
| C26 | C25 | C17 | O2 | 121.2° | 120.0° |
| C26 | C25 | C17 | H39 | 117.0° | 119.9° |
| C26 | C25 | O2 | H39 | 119.5° | 119.9° |
| C26 | C25 | C17 | C18 | 78.9° | 64.7° |
| C26 | C25 | C17 | H14 | 42.2° | 55.3° |
| C26 | C25 | O2 | H22 | 13.2° | 60.0° |
| O4 | C26 | C25 | C17 | 89.9° | 101.9° |
| O4 | C26 | C25 | O2 | 32.5° | 18.1° |
| O4 | C26 | C25 | H39 | 153.1° | 138.1° |
| C17 | C25 | O2 | H39 | 120.6° | 120.1° |
| C25 | C17 | C18 | H14 | 120.9° | 120.0° |
| C25 | C17 | C18 | C19 | 167.8° | 175.0° |
| C25 | C17 | N3 | H15 | 81.4° | 25.0° |
| C17 | C25 | O2 | H22 | 106.7° | 60.0° |
| C25 | C17 | C18 | H32 | 47.5° | 55.0° |
| C25 | C17 | C18 | H33 | 71.9° | 65.0° |
| O2 | C25 | C17 | C18 | 42.4° | 55.3° |
| O2 | C25 | C17 | H14 | 163.5° | 175.3° |
| O3 | C10 | C9 | O7 | 172.8° | 179.9° |
| O3 | C10 | C9 | C8 | 10.3° | 0.0° |
| O3 | C10 | N2 | H9 | 177.7° | 175.0° |
| C10 | C9 | O7 | C8 | 177.6° | 179.9° |
| C10 | C9 | O7 | C6 | 178.4° | 180.0° |
| C10 | C9 | C8 | C5 | 178.4° | 180.0° |
| C10 | C9 | C8 | H7 | 1.6° | 0.0° |
| C9 | C10 | N2 | H9 | 2.8° | 4.9° |
| C17 | C18 | C19 | H32 | 120.3° | 120.1° |
| C17 | C18 | C19 | H33 | 120.3° | 120.0° |
| C17 | C18 | C19 | C24 | 74.8° | 90.3° |
| C17 | C18 | C19 | C20 | 105.8° | 90.0° |
| C18 | C17 | N3 | H15 | 36.6° | 95.1° |
| C17 | C18 | H32 | H33 | 119.1° | 120.0° |
| C18 | C17 | C25 | H39 | 164.1° | 175.4° |
| C9 | O7 | C6 | C1 | 179.4° | 180.0° |
| C9 | O7 | C6 | C5 | 0.2° | 0.1° |
| O7 | C9 | C8 | C5 | 1.4° | 0.1° |
| O7 | C9 | C8 | H7 | 178.6° | 179.9° |
| O7 | C6 | C1 | O1 | 0.2° | 0.3° |
| C6 | O7 | C9 | C8 | 0.8° | 0.1° |
| O7 | C6 | C1 | C5 | 179.5° | 180.0° |
| O7 | C6 | C1 | C2 | 179.4° | 180.0° |
| O7 | C6 | C5 | C8 | 0.5° | 0.0° |
| O7 | C6 | C5 | C4 | 179.6° | 180.0° |
| C33 | C34 | C39 | C40 | 0.6° | 0.3° |
| C33 | C34 | C39 | C35 | 179.6° | 179.4° |
| C33 | C34 | C39 | C38 | 179.4° | 180.0° |
| C33 | C34 | C35 | C41 | 0.3° | 0.3° |
| C33 | C34 | C35 | C36 | 179.2° | 180.0° |
| C34 | C33 | H26 | H27 | 120.0° | 120.0° |
| C34 | C33 | N5 | H35 | 42.1° | 0.1° |
| C7 | O1 | C1 | C6 | 158.3° | 179.7° |
| C7 | O1 | C1 | C2 | 22.2° | 0.1° |
| O1 | C7 | H4 | H5 | 120.0° | 120.0° |
| O1 | C7 | H4 | H6 | 120.0° | 120.0° |
| O1 | C7 | H5 | H6 | 120.0° | 120.0° |
| O1 | C1 | C6 | C2 | 179.5° | 179.7° |
| O1 | C1 | C6 | C5 | 179.7° | 179.7° |
| O1 | C1 | C2 | C3 | 179.7° | 179.7° |
| O1 | C1 | C2 | H1 | 0.3° | 0.4° |
| C1 | O1 | C7 | H4 | 180.0° | 180.0° |
| C1 | O1 | C7 | H5 | 60.0° | 60.0° |
| C1 | O1 | C7 | H6 | 60.0° | 60.0° |
| C40 | C39 | C34 | C38 | 179.9° | 179.7° |
| C40 | C39 | C34 | C35 | 179.8° | 179.7° |
| C40 | C39 | C38 | C37 | 179.7° | 180.0° |
| C40 | C39 | C38 | H45 | 0.2° | 0.0° |
| C39 | C40 | H46 | H47 | 120.0° | 120.1° |
| C39 | C40 | H46 | H48 | 120.0° | 119.9° |
| C39 | C40 | H47 | H48 | 120.0° | 120.0° |
| C9 | C8 | C5 | C6 | 1.1° | 0.0° |
| C9 | C8 | C5 | H7 | 180.0° | 180.0° |
| C9 | C8 | C5 | C4 | 179.0° | 180.0° |
| C1 | C6 | C5 | C8 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | H1 | 179.8° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C6 | C5 | C8 | C4 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H3 | 179.9° | 180.0° |
| C6 | C5 | C8 | H7 | 178.9° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H2 | 179.8° | 180.0° |
| C18 | C19 | C24 | C20 | 179.4° | 179.7° |
| C18 | C19 | C24 | C23 | 179.2° | 179.7° |
| C18 | C19 | C20 | C21 | 179.8° | 180.0° |
| C19 | C18 | C17 | H14 | 71.3° | 55.0° |
| C18 | C19 | C20 | H31 | 0.3° | 0.0° |
| C19 | C18 | H32 | H33 | 119.1° | 119.9° |
| C18 | C19 | C24 | H38 | 0.8° | 0.2° |
| C19 | C24 | C23 | H38 | 180.0° | 179.9° |
| C19 | C24 | C23 | C22 | 0.5° | 0.6° |
| C24 | C19 | C20 | C21 | 0.4° | 0.3° |
| C24 | C19 | C20 | H31 | 179.6° | 179.7° |
| C24 | C19 | C18 | H32 | 164.9° | 29.8° |
| C24 | C19 | C18 | H33 | 45.5° | 149.7° |
| C19 | C24 | C23 | H37 | 179.4° | 180.0° |
| C23 | C24 | C19 | C20 | 0.1° | 0.0° |
| C24 | C23 | C22 | H37 | 180.0° | 179.4° |
| C24 | C23 | C22 | C21 | 0.4° | 0.8° |
| C24 | C23 | C22 | H36 | 179.6° | 179.7° |
| C39 | C34 | C35 | C41 | 180.0° | 179.7° |
| C39 | C34 | C35 | C36 | 0.5° | 0.6° |
| C34 | C39 | C38 | C37 | 0.2° | 0.3° |
| C39 | C34 | C33 | H26 | 27.6° | 30.0° |
| C39 | C34 | C33 | H27 | 147.6° | 150.0° |
| C34 | C39 | C38 | H45 | 179.8° | 179.7° |
| C34 | C39 | C40 | H46 | 90.0° | 89.8° |
| C34 | C39 | C40 | H47 | 150.0° | 30.3° |
| C34 | C39 | C40 | H48 | 30.0° | 150.3° |
| C35 | C34 | C39 | C38 | 0.3° | 0.6° |
| C34 | C35 | C41 | C36 | 179.5° | 179.7° |
| C34 | C35 | C36 | C37 | 0.1° | 0.4° |
| C35 | C34 | C33 | H26 | 152.1° | 149.4° |
| C35 | C34 | C33 | H27 | 32.0° | 29.4° |
| C34 | C35 | C41 | H40 | 90.2° | 90.3° |
| C34 | C35 | C41 | H41 | 149.8° | 29.7° |
| C34 | C35 | C41 | H42 | 29.8° | 149.7° |
| C34 | C35 | C36 | H43 | 179.8° | 179.7° |
| C8 | C5 | C4 | C3 | 180.0° | 180.0° |
| C8 | C5 | C4 | H3 | 0.0° | 0.1° |
| C39 | C38 | C37 | H45 | 180.0° | 179.9° |
| C39 | C38 | C37 | C36 | 0.5° | 0.1° |
| C39 | C38 | C37 | H44 | 179.5° | 180.0° |
| C38 | C39 | C40 | H46 | 89.9° | 89.9° |
| C38 | C39 | C40 | H47 | 30.0° | 150.0° |
| C38 | C39 | C40 | H48 | 150.0° | 30.0° |
| C19 | C20 | C21 | H31 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.5° | 0.0° |
| C20 | C19 | C18 | H32 | 14.5° | 149.9° |
| C20 | C19 | C18 | H33 | 133.9° | 30.0° |
| C19 | C20 | C21 | H34 | 179.5° | 179.4° |
| C20 | C19 | C24 | H38 | 179.9° | 179.9° |
| C23 | C22 | C21 | C20 | 0.1° | 0.5° |
| C23 | C22 | C21 | H36 | 180.0° | 179.5° |
| C23 | C22 | C21 | H34 | 179.9° | 180.0° |
| C22 | C23 | C24 | H38 | 179.4° | 179.5° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C4 | C5 | C8 | H7 | 1.0° | 0.1° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C20 | C21 | C22 | H34 | 180.0° | 179.5° |
| C20 | C21 | C22 | H36 | 179.9° | 180.0° |
| C41 | C35 | C36 | C37 | 179.7° | 180.0° |
| C35 | C41 | H40 | H41 | 120.0° | 120.0° |
| C35 | C41 | H40 | H42 | 120.0° | 120.1° |
| C35 | C41 | H41 | H42 | 120.0° | 120.0° |
| C41 | C35 | C36 | H43 | 0.3° | 0.0° |
| C22 | C21 | C20 | H31 | 179.5° | 180.0° |
| C21 | C22 | C23 | H37 | 179.6° | 179.8° |
| C35 | C36 | C37 | C38 | 0.3° | 0.1° |
| C35 | C36 | C37 | H43 | 180.0° | 179.9° |
| C36 | C35 | C41 | H40 | 90.3° | 90.0° |
| C36 | C35 | C41 | H41 | 29.8° | 150.0° |
| C36 | C35 | C41 | H42 | 149.7° | 30.0° |
| C35 | C36 | C37 | H44 | 179.7° | 180.0° |
| C38 | C37 | C36 | H44 | 180.0° | 179.9° |
| C38 | C37 | C36 | H43 | 179.7° | 180.0° |
| C4 | C3 | C2 | H1 | 179.9° | 179.9° |
| C36 | C37 | C38 | H45 | 179.5° | 180.0° |
| H1 | C2 | C3 | H2 | 0.1° | 0.0° |
| H2 | C3 | C4 | H3 | 0.0° | 0.0° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
| H8 | C11 | N2 | H9 | 177.4° | 175.8° |
| H8 | C11 | C12 | H10 | 175.6° | 67.1° |
| H10 | C12 | C13 | H12 | 109.0° | 0.2° |
| H10 | C12 | C13 | H13 | 12.9° | 122.5° |
| H10 | C12 | C15 | H16 | 37.9° | 146.4° |
| H10 | C12 | C15 | H17 | 84.8° | 24.2° |
| H12 | C13 | C14 | H20 | 139.6° | 24.2° |
| H12 | C13 | C14 | H21 | 18.4° | 146.5° |
| H13 | C13 | C14 | H20 | 17.7° | 98.5° |
| H13 | C13 | C14 | H21 | 103.5° | 23.8° |
| H14 | C17 | N3 | H15 | 159.4° | 145.0° |
| H14 | C17 | C18 | H32 | 168.4° | 65.0° |
| H14 | C17 | C18 | H33 | 49.0° | 175.0° |
| H14 | C17 | C25 | H39 | 74.8° | 64.6° |
| H22 | O2 | C25 | H39 | 132.7° | 179.9° |
| H23 | C29 | H24 | H25 | 119.9° | 120.0° |
| H26 | C33 | N5 | H35 | 77.9° | 120.1° |
| H27 | C33 | N5 | H35 | 162.0° | 119.9° |
| H28 | C30 | H29 | H30 | 120.0° | 120.0° |
| H31 | C20 | C21 | H34 | 0.5° | 0.5° |
| H34 | C21 | C22 | H36 | 0.1° | 0.5° |
| H36 | C22 | C23 | H37 | 0.4° | 0.3° |
| H37 | C23 | C24 | H38 | 0.6° | 0.1° |
| H40 | C41 | H41 | H42 | 120.0° | 120.0° |
| H43 | C36 | C37 | H44 | 0.3° | 0.1° |
| H44 | C37 | C38 | H45 | 0.5° | 0.1° |
| H46 | C40 | H47 | H48 | 120.0° | 120.0° |
