PRD_000233
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C3 | C5 | sing | 1.53Å | 1.55Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.25Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | C11 | sing | 1.53Å | 1.52Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.48Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | C12 | sing | 1.46Å | 1.45Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.55Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | O3 | doub | 1.21Å | 1.25Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | N3 | sing | 1.47Å | 1.45Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| N3 | C17 | sing | 1.37Å | 1.33Å | |
| N3 | H27 | sing | 0.97Å | 1.00Å | |
| C17 | N4 | sing | 1.33Å | 1.32Å | |
| C17 | N5 | doub | 1.33Å | 1.33Å | |
| N4 | H28 | sing | 0.97Å | 1.00Å | |
| N4 | H29 | sing | 0.97Å | 1.00Å | |
| N5 | H30 | sing | 0.97Å | 1.00Å | |
| N5 | H31 | sing | 0.97Å | 1.00Å | |
| N6 | C18 | sing | 1.46Å | 1.45Å | |
| N6 | H32 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C18 | C20 | sing | 1.53Å | 1.52Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | O4 | doub | 1.21Å | 1.23Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| N7 | C21 | sing | 1.46Å | 1.44Å | |
| N7 | H37 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.51Å | 1.50Å | |
| C21 | C23 | sing | 1.53Å | 1.54Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | O5 | doub | 1.21Å | 1.21Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | S1 | sing | 1.81Å | 1.81Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| S1 | C25 | sing | 1.81Å | 1.75Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| N8 | C26 | sing | 1.46Å | 1.45Å | |
| N8 | H46 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | C31 | sing | 1.51Å | 1.52Å | |
| C26 | H47 | sing | 1.09Å | 1.10Å | |
| C27 | S2 | sing | 1.81Å | 1.89Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| S2 | C28 | sing | 1.81Å | 1.78Å | |
| C28 | N9 | sing | 1.46Å | 1.47Å | |
| C28 | H50 | sing | 1.09Å | 1.10Å | |
| C28 | H51 | sing | 1.09Å | 1.10Å | |
| N9 | C29 | sing | 1.35Å | 1.33Å | |
| N9 | H52 | sing | 0.97Å | 1.00Å | |
| C29 | O6 | doub | 1.21Å | 1.23Å | |
| C29 | C30 | sing | 1.51Å | 1.53Å | |
| C30 | H53 | sing | 1.09Å | 1.10Å | |
| C30 | H54 | sing | 1.09Å | 1.10Å | |
| C30 | H55 | sing | 1.09Å | 1.10Å | |
| C31 | O7 | doub | 1.21Å | 1.24Å | |
| N10 | C32 | sing | 1.47Å | 1.44Å | |
| N10 | H56 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.51Å | 1.53Å | |
| C32 | C34 | sing | 1.53Å | 1.52Å | |
| C32 | H57 | sing | 1.09Å | 1.10Å | |
| C33 | O8 | doub | 1.21Å | 1.24Å | |
| C34 | O9 | sing | 1.43Å | 1.41Å | |
| C34 | H58 | sing | 1.09Å | 1.10Å | |
| C34 | H59 | sing | 1.09Å | 1.10Å | |
| O9 | H60 | sing | 0.97Å | 0.95Å | |
| N11 | C35 | sing | 1.46Å | 1.46Å | |
| N11 | H61 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.51Å | |
| C35 | C37 | sing | 1.53Å | 1.53Å | |
| C35 | H62 | sing | 1.09Å | 1.10Å | |
| C36 | O10 | doub | 1.21Å | 1.22Å | |
| C37 | C38 | sing | 1.53Å | 1.52Å | |
| C37 | H63 | sing | 1.09Å | 1.10Å | |
| C37 | H64 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.53Å | 1.47Å | |
| C38 | C40 | sing | 1.53Å | 1.52Å | |
| C38 | H65 | sing | 1.09Å | 1.10Å | |
| C39 | H66 | sing | 1.09Å | 1.10Å | |
| C39 | H67 | sing | 1.09Å | 1.10Å | |
| C39 | H68 | sing | 1.09Å | 1.10Å | |
| C40 | H69 | sing | 1.09Å | 1.10Å | |
| C40 | H70 | sing | 1.09Å | 1.10Å | |
| C40 | H71 | sing | 1.09Å | 1.10Å | |
| N12 | H72 | sing | 0.97Å | 1.00Å | |
| N12 | H73 | sing | 0.97Å | 1.00Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C4 | N2 | sing | 1.35Å | 1.32Å | |
| C22 | N8 | sing | 1.35Å | 1.31Å | |
| C31 | N10 | sing | 1.35Å | 1.33Å | |
| C36 | N12 | sing | 1.35Å | 1.35Å | |
| C13 | N6 | sing | 1.35Å | 1.34Å | |
| C19 | N7 | sing | 1.35Å | 1.32Å | |
| C33 | N11 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.9° | 120.0° |
| O1 | C1 | N1 | 122.5° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.4° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C2 | C1 | N1 | 116.5° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.4° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 118.8° | 120.0° |
| N1 | C3 | C4 | 110.6° | 109.4° |
| N1 | C3 | C5 | 111.3° | 109.5° |
| N1 | C3 | H5 | 109.0° | 109.4° |
| C3 | N1 | C1 | 122.4° | 120.0° |
| H4 | N1 | C1 | 118.8° | 120.0° |
| C4 | C3 | C5 | 109.7° | 109.5° |
| C4 | C3 | H5 | 108.1° | 109.5° |
| C3 | C4 | O2 | 122.1° | 120.1° |
| C3 | C4 | N2 | 114.7° | 119.9° |
| C5 | C3 | H5 | 108.0° | 109.5° |
| C3 | C5 | C6 | 117.6° | 109.5° |
| C3 | C5 | H6 | 107.4° | 109.5° |
| C3 | C5 | H7 | 107.4° | 109.5° |
| O2 | C4 | N2 | 123.2° | 120.0° |
| C6 | C5 | H6 | 107.4° | 109.4° |
| C6 | C5 | H7 | 107.4° | 109.5° |
| C5 | C6 | C7 | 110.3° | 109.5° |
| C5 | C6 | C11 | 110.3° | 109.4° |
| C5 | C6 | H8 | 109.0° | 109.4° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| C7 | C6 | C11 | 109.1° | 109.5° |
| C7 | C6 | H8 | 108.9° | 109.5° |
| C6 | C7 | C8 | 113.9° | 109.4° |
| C6 | C7 | H9 | 108.4° | 109.5° |
| C6 | C7 | H10 | 108.4° | 109.5° |
| C11 | C6 | H8 | 109.1° | 109.5° |
| C6 | C11 | C10 | 114.0° | 109.5° |
| C6 | C11 | H17 | 108.3° | 109.5° |
| C6 | C11 | H18 | 108.3° | 109.5° |
| C8 | C7 | H9 | 108.3° | 109.4° |
| C8 | C7 | H10 | 108.3° | 109.5° |
| C7 | C8 | C9 | 110.1° | 109.5° |
| C7 | C8 | H11 | 109.3° | 109.5° |
| C7 | C8 | H12 | 109.3° | 109.4° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| C9 | C8 | H11 | 109.3° | 109.5° |
| C9 | C8 | H12 | 109.3° | 109.5° |
| C8 | C9 | C10 | 107.4° | 109.4° |
| C8 | C9 | H13 | 110.0° | 109.5° |
| C8 | C9 | H14 | 110.0° | 109.4° |
| H11 | C8 | H12 | 109.5° | 109.4° |
| C10 | C9 | H13 | 110.0° | 109.5° |
| C10 | C9 | H14 | 110.0° | 109.5° |
| C9 | C10 | C11 | 111.4° | 109.5° |
| C9 | C10 | H15 | 109.0° | 109.5° |
| C9 | C10 | H16 | 109.0° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| C11 | C10 | H15 | 109.0° | 109.5° |
| C11 | C10 | H16 | 109.0° | 109.5° |
| C10 | C11 | H17 | 108.3° | 109.4° |
| C10 | C11 | H18 | 108.3° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.4° |
| H17 | C11 | H18 | 109.5° | 109.4° |
| C12 | N2 | H19 | 119.1° | 120.0° |
| N2 | C12 | C13 | 110.2° | 109.5° |
| N2 | C12 | C14 | 110.4° | 109.5° |
| N2 | C12 | H20 | 109.6° | 109.5° |
| C12 | N2 | C4 | 121.8° | 120.0° |
| H19 | N2 | C4 | 119.1° | 120.0° |
| C13 | C12 | C14 | 109.7° | 109.5° |
| C13 | C12 | H20 | 108.3° | 109.5° |
| C12 | C13 | O3 | 120.7° | 120.0° |
| C12 | C13 | N6 | 116.0° | 120.0° |
| C14 | C12 | H20 | 108.5° | 109.4° |
| C12 | C14 | C15 | 115.2° | 109.5° |
| C12 | C14 | H21 | 108.0° | 109.4° |
| C12 | C14 | H22 | 108.0° | 109.5° |
| O3 | C13 | N6 | 123.1° | 120.0° |
| C15 | C14 | H21 | 108.0° | 109.5° |
| C15 | C14 | H22 | 108.0° | 109.5° |
| C14 | C15 | C16 | 110.9° | 109.5° |
| C14 | C15 | H23 | 109.1° | 109.4° |
| C14 | C15 | H24 | 109.1° | 109.5° |
| H21 | C14 | H22 | 109.4° | 109.4° |
| C16 | C15 | H23 | 109.1° | 109.5° |
| C16 | C15 | H24 | 109.1° | 109.5° |
| C15 | C16 | N3 | 109.4° | 109.5° |
| C15 | C16 | H25 | 109.5° | 109.5° |
| C15 | C16 | H26 | 109.5° | 109.5° |
| H23 | C15 | H24 | 109.5° | 109.5° |
| N3 | C16 | H25 | 109.5° | 109.5° |
| N3 | C16 | H26 | 109.5° | 109.4° |
| C16 | N3 | C17 | 126.1° | 120.0° |
| C16 | N3 | H27 | 116.9° | 120.0° |
| H25 | C16 | H26 | 109.5° | 109.5° |
| C17 | N3 | H27 | 116.9° | 120.0° |
| N3 | C17 | N4 | 121.4° | 120.0° |
| N3 | C17 | N5 | 118.8° | 120.0° |
| N4 | C17 | N5 | 119.8° | 120.0° |
| C17 | N4 | H28 | 120.0° | 120.0° |
| C17 | N4 | H29 | 120.0° | 120.0° |
| C17 | N5 | H30 | 120.0° | 120.0° |
| C17 | N5 | H31 | 120.0° | 120.0° |
| H28 | N4 | H29 | 120.0° | 120.0° |
| H30 | N5 | H31 | 120.0° | 120.0° |
| C18 | N6 | H32 | 118.5° | 120.0° |
| N6 | C18 | C19 | 109.6° | 109.5° |
| N6 | C18 | C20 | 110.0° | 109.5° |
| N6 | C18 | H33 | 110.2° | 109.5° |
| C18 | N6 | C13 | 123.0° | 120.0° |
| H32 | N6 | C13 | 118.5° | 120.0° |
| C19 | C18 | C20 | 108.3° | 109.5° |
| C19 | C18 | H33 | 109.5° | 109.5° |
| C18 | C19 | O4 | 120.9° | 120.0° |
| C18 | C19 | N7 | 116.4° | 120.0° |
| C20 | C18 | H33 | 109.2° | 109.5° |
| C18 | C20 | H34 | 109.5° | 109.5° |
| C18 | C20 | H35 | 109.5° | 109.4° |
| C18 | C20 | H36 | 109.5° | 109.4° |
| O4 | C19 | N7 | 122.7° | 120.0° |
| H34 | C20 | H35 | 109.4° | 109.5° |
| H34 | C20 | H36 | 109.5° | 109.5° |
| H35 | C20 | H36 | 109.5° | 109.5° |
| C21 | N7 | H37 | 120.0° | 120.0° |
| N7 | C21 | C22 | 101.7° | 109.5° |
| N7 | C21 | C23 | 111.6° | 109.5° |
| N7 | C21 | H38 | 112.2° | 109.5° |
| C21 | N7 | C19 | 120.0° | 120.0° |
| H37 | N7 | C19 | 120.0° | 120.0° |
| C22 | C21 | C23 | 109.3° | 109.5° |
| C22 | C21 | H38 | 111.2° | 109.5° |
| C21 | C22 | O5 | 120.6° | 120.0° |
| C21 | C22 | N8 | 116.5° | 120.0° |
| C23 | C21 | H38 | 110.6° | 109.5° |
| C21 | C23 | C24 | 115.4° | 109.5° |
| C21 | C23 | H39 | 107.9° | 109.5° |
| C21 | C23 | H40 | 108.0° | 109.5° |
| O5 | C22 | N8 | 122.9° | 120.0° |
| C24 | C23 | H39 | 108.0° | 109.4° |
| C24 | C23 | H40 | 107.9° | 109.5° |
| C23 | C24 | S1 | 118.2° | 109.5° |
| C23 | C24 | H41 | 107.3° | 109.4° |
| C23 | C24 | H42 | 107.2° | 109.5° |
| H39 | C23 | H40 | 109.5° | 109.5° |
| S1 | C24 | H41 | 107.2° | 109.5° |
| S1 | C24 | H42 | 107.3° | 109.5° |
| C24 | S1 | C25 | 102.9° | 103.0° |
| H41 | C24 | H42 | 109.5° | 109.5° |
| S1 | C25 | H43 | 109.5° | 109.5° |
| S1 | C25 | H44 | 109.4° | 109.4° |
| S1 | C25 | H45 | 109.4° | 109.5° |
| H43 | C25 | H44 | 109.4° | 109.5° |
| H43 | C25 | H45 | 109.5° | 109.5° |
| H44 | C25 | H45 | 109.5° | 109.5° |
| C26 | N8 | H46 | 119.2° | 120.0° |
| N8 | C26 | C27 | 108.8° | 109.5° |
| N8 | C26 | C31 | 110.7° | 109.5° |
| N8 | C26 | H47 | 110.6° | 109.5° |
| C26 | N8 | C22 | 121.7° | 120.0° |
| H46 | N8 | C22 | 119.1° | 120.0° |
| C27 | C26 | C31 | 107.4° | 109.5° |
| C27 | C26 | H47 | 109.6° | 109.5° |
| C26 | C27 | S2 | 107.2° | 109.5° |
| C26 | C27 | H48 | 110.0° | 109.5° |
| C26 | C27 | H49 | 110.0° | 109.5° |
| C31 | C26 | H47 | 109.6° | 109.4° |
| C26 | C31 | O7 | 120.4° | 120.0° |
| C26 | C31 | N10 | 116.6° | 120.0° |
| S2 | C27 | H48 | 110.1° | 109.4° |
| S2 | C27 | H49 | 110.0° | 109.5° |
| C27 | S2 | C28 | 104.1° | 103.0° |
| H48 | C27 | H49 | 109.5° | 109.5° |
| S2 | C28 | N9 | 116.5° | 109.5° |
| S2 | C28 | H50 | 107.7° | 109.5° |
| S2 | C28 | H51 | 107.7° | 109.5° |
| N9 | C28 | H50 | 107.7° | 109.4° |
| N9 | C28 | H51 | 107.7° | 109.5° |
| C28 | N9 | C29 | 126.0° | 120.0° |
| C28 | N9 | H52 | 117.0° | 120.0° |
| H50 | C28 | H51 | 109.5° | 109.5° |
| C29 | N9 | H52 | 117.0° | 120.0° |
| N9 | C29 | O6 | 123.8° | 120.0° |
| N9 | C29 | C30 | 115.5° | 120.0° |
| O6 | C29 | C30 | 120.6° | 120.0° |
| C29 | C30 | H53 | 109.5° | 109.5° |
| C29 | C30 | H54 | 109.5° | 109.5° |
| C29 | C30 | H55 | 109.5° | 109.5° |
| H53 | C30 | H54 | 109.4° | 109.4° |
| H53 | C30 | H55 | 109.4° | 109.5° |
| H54 | C30 | H55 | 109.5° | 109.5° |
| O7 | C31 | N10 | 123.0° | 119.9° |
| C32 | N10 | H56 | 119.7° | 120.0° |
| N10 | C32 | C33 | 105.9° | 109.5° |
| N10 | C32 | C34 | 111.0° | 109.5° |
| N10 | C32 | H57 | 110.0° | 109.4° |
| C32 | N10 | C31 | 120.6° | 120.1° |
| H56 | N10 | C31 | 119.7° | 120.0° |
| C33 | C32 | C34 | 112.4° | 109.5° |
| C33 | C32 | H57 | 108.8° | 109.5° |
| C32 | C33 | O8 | 119.7° | 120.0° |
| C32 | C33 | N11 | 116.0° | 120.0° |
| C34 | C32 | H57 | 108.8° | 109.5° |
| C32 | C34 | O9 | 108.8° | 109.5° |
| C32 | C34 | H58 | 109.6° | 109.4° |
| C32 | C34 | H59 | 109.7° | 109.5° |
| O8 | C33 | N11 | 124.2° | 120.0° |
| O9 | C34 | H58 | 109.7° | 109.5° |
| O9 | C34 | H59 | 109.6° | 109.5° |
| C34 | O9 | H60 | 109.5° | 114.0° |
| H58 | C34 | H59 | 109.5° | 109.5° |
| C35 | N11 | H61 | 118.0° | 120.0° |
| N11 | C35 | C36 | 116.5° | 109.5° |
| N11 | C35 | C37 | 108.9° | 109.5° |
| N11 | C35 | H62 | 108.2° | 109.5° |
| C35 | N11 | C33 | 124.1° | 120.0° |
| H61 | N11 | C33 | 117.9° | 120.0° |
| C36 | C35 | C37 | 108.1° | 109.5° |
| C36 | C35 | H62 | 107.6° | 109.4° |
| C35 | C36 | O10 | 118.7° | 120.0° |
| C35 | C36 | N12 | 114.2° | 120.0° |
| C37 | C35 | H62 | 107.3° | 109.5° |
| C35 | C37 | C38 | 113.6° | 109.5° |
| C35 | C37 | H63 | 108.4° | 109.4° |
| C35 | C37 | H64 | 108.4° | 109.5° |
| O10 | C36 | N12 | 122.3° | 119.9° |
| C38 | C37 | H63 | 108.4° | 109.5° |
| C38 | C37 | H64 | 108.5° | 109.5° |
| C37 | C38 | C39 | 109.1° | 109.5° |
| C37 | C38 | C40 | 108.1° | 109.5° |
| C37 | C38 | H65 | 109.0° | 109.5° |
| H63 | C37 | H64 | 109.5° | 109.4° |
| C39 | C38 | C40 | 112.0° | 109.5° |
| C39 | C38 | H65 | 109.6° | 109.5° |
| C38 | C39 | H66 | 109.5° | 109.4° |
| C38 | C39 | H67 | 109.5° | 109.4° |
| C38 | C39 | H68 | 109.5° | 109.5° |
| C40 | C38 | H65 | 109.0° | 109.5° |
| C38 | C40 | H69 | 109.5° | 109.5° |
| C38 | C40 | H70 | 109.5° | 109.5° |
| C38 | C40 | H71 | 109.5° | 109.5° |
| H66 | C39 | H67 | 109.5° | 109.4° |
| H66 | C39 | H68 | 109.5° | 109.5° |
| H67 | C39 | H68 | 109.5° | 109.5° |
| H69 | C40 | H70 | 109.4° | 109.5° |
| H69 | C40 | H71 | 109.4° | 109.4° |
| H70 | C40 | H71 | 109.4° | 109.5° |
| H72 | N12 | H73 | 120.0° | 120.0° |
| H72 | N12 | C36 | 120.0° | 120.0° |
| H73 | N12 | C36 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 176.3° | 179.8° |
| O1 | C1 | C2 | H1 | 0.0° | 0.1° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 3.5° | 0.0° |
| O1 | C1 | N1 | H4 | 176.5° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 119.9° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 179.8° | 179.8° |
| C2 | C1 | N1 | H4 | 0.2° | 0.2° |
| H1 | C2 | H2 | H3 | 120.0° | 120.1° |
| H1 | C2 | C1 | N1 | 176.4° | 179.7° |
| H2 | C2 | C1 | N1 | 56.3° | 59.8° |
| H3 | C2 | C1 | N1 | 63.7° | 60.2° |
| C3 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 123.1° | 120.0° |
| N1 | C3 | C4 | H5 | 119.3° | 120.0° |
| N1 | C3 | C5 | H5 | 119.6° | 120.0° |
| N1 | C3 | C4 | O2 | 31.6° | 20.0° |
| N1 | C3 | C5 | C6 | 60.7° | 65.0° |
| N1 | C3 | C5 | H6 | 60.4° | 54.9° |
| N1 | C3 | C5 | H7 | 178.1° | 175.0° |
| N1 | C3 | C4 | N2 | 146.3° | 160.1° |
| H4 | N1 | C3 | C4 | 115.2° | 120.0° |
| H4 | N1 | C3 | C5 | 7.1° | 120.0° |
| H4 | N1 | C3 | H5 | 126.1° | 0.0° |
| C4 | C3 | C5 | H5 | 117.6° | 120.1° |
| C3 | C4 | O2 | N2 | 177.7° | 179.9° |
| C4 | C3 | C5 | C6 | 176.6° | 175.1° |
| C4 | C3 | C5 | H6 | 62.3° | 65.0° |
| C4 | C3 | C5 | H7 | 55.4° | 55.0° |
| C3 | C4 | N2 | C12 | 178.1° | 180.0° |
| C3 | C4 | N2 | H19 | 1.9° | 0.1° |
| C4 | C3 | N1 | C1 | 64.8° | 60.0° |
| C5 | C3 | C4 | O2 | 91.6° | 99.9° |
| C3 | C5 | C6 | H6 | 121.2° | 120.0° |
| C3 | C5 | C6 | H7 | 121.2° | 120.1° |
| C3 | C5 | H6 | H7 | 116.3° | 120.0° |
| C3 | C5 | C6 | C7 | 170.4° | 175.0° |
| C3 | C5 | C6 | C11 | 69.0° | 65.0° |
| C3 | C5 | C6 | H8 | 50.8° | 55.0° |
| C5 | C3 | N1 | C1 | 172.9° | 60.0° |
| C5 | C3 | C4 | N2 | 90.6° | 80.0° |
| H5 | C3 | C4 | O2 | 150.9° | 140.0° |
| H5 | C3 | C5 | C6 | 58.9° | 55.0° |
| H5 | C3 | C5 | H6 | 179.9° | 174.9° |
| H5 | C3 | C5 | H7 | 62.2° | 65.1° |
| H5 | C3 | N1 | C1 | 53.9° | 180.0° |
| H5 | C3 | C4 | N2 | 27.0° | 40.1° |
| O2 | C4 | N2 | C12 | 4.0° | 0.1° |
| O2 | C4 | N2 | H19 | 176.0° | 180.0° |
| C6 | C5 | H6 | H7 | 116.3° | 120.0° |
| C5 | C6 | C7 | C11 | 121.3° | 120.0° |
| C5 | C6 | C7 | H8 | 119.6° | 120.0° |
| C5 | C6 | C11 | H8 | 119.7° | 119.9° |
| C5 | C6 | C7 | C8 | 169.2° | 180.0° |
| C5 | C6 | C7 | H9 | 70.1° | 60.0° |
| C5 | C6 | C7 | H10 | 48.6° | 60.0° |
| C5 | C6 | C11 | C10 | 168.5° | 180.0° |
| C5 | C6 | C11 | H17 | 47.8° | 60.1° |
| C5 | C6 | C11 | H18 | 70.9° | 59.9° |
| H6 | C5 | C6 | C7 | 49.2° | 55.0° |
| H6 | C5 | C6 | C11 | 169.8° | 175.1° |
| H6 | C5 | C6 | H8 | 70.4° | 65.0° |
| H7 | C5 | C6 | C7 | 68.5° | 64.9° |
| H7 | C5 | C6 | C11 | 52.1° | 55.1° |
| H7 | C5 | C6 | H8 | 172.0° | 175.0° |
| C7 | C6 | C11 | H8 | 118.9° | 120.0° |
| C6 | C7 | C8 | H9 | 120.7° | 120.0° |
| C6 | C7 | C8 | H10 | 120.7° | 120.0° |
| C6 | C7 | H9 | H10 | 118.0° | 120.0° |
| C6 | C7 | C8 | C9 | 57.0° | 60.0° |
| C6 | C7 | C8 | H11 | 63.1° | 60.0° |
| C6 | C7 | C8 | H12 | 177.1° | 180.0° |
| C7 | C6 | C11 | C10 | 47.1° | 60.0° |
| C7 | C6 | C11 | H17 | 73.5° | 60.0° |
| C7 | C6 | C11 | H18 | 167.8° | 180.0° |
| C11 | C6 | C7 | C8 | 47.9° | 60.0° |
| C11 | C6 | C7 | H9 | 168.6° | 180.0° |
| C11 | C6 | C7 | H10 | 72.7° | 60.0° |
| C6 | C11 | C10 | C9 | 56.8° | 60.0° |
| C6 | C11 | C10 | H17 | 120.7° | 119.9° |
| C6 | C11 | C10 | H18 | 120.6° | 120.1° |
| C6 | C11 | C10 | H15 | 63.5° | 60.1° |
| C6 | C11 | C10 | H16 | 177.1° | 180.0° |
| C6 | C11 | H17 | H18 | 117.9° | 120.1° |
| H8 | C6 | C7 | C8 | 71.1° | 60.0° |
| H8 | C6 | C7 | H9 | 49.5° | 59.9° |
| H8 | C6 | C7 | H10 | 168.2° | 179.9° |
| H8 | C6 | C11 | C10 | 71.8° | 60.1° |
| H8 | C6 | C11 | H17 | 167.5° | NaN° |
| H8 | C6 | C11 | H18 | 48.9° | 60.0° |
| C8 | C7 | H9 | H10 | 117.9° | 120.0° |
| C7 | C8 | C9 | H11 | 120.1° | 120.0° |
| C7 | C8 | C9 | H12 | 120.1° | 120.0° |
| C7 | C8 | H11 | H12 | 119.7° | 119.9° |
| C7 | C8 | C9 | C10 | 62.1° | 60.0° |
| C7 | C8 | C9 | H13 | 178.2° | 180.0° |
| C7 | C8 | C9 | H14 | 57.6° | 60.0° |
| H9 | C7 | C8 | C9 | 177.7° | 180.0° |
| H9 | C7 | C8 | H11 | 57.6° | 59.9° |
| H9 | C7 | C8 | H12 | 62.3° | 60.0° |
| H10 | C7 | C8 | C9 | 63.7° | 60.0° |
| H10 | C7 | C8 | H11 | 176.2° | 179.9° |
| H10 | C7 | C8 | H12 | 56.4° | 60.0° |
| C9 | C8 | H11 | H12 | 119.7° | 120.0° |
| C8 | C9 | C10 | H13 | 119.7° | 120.0° |
| C8 | C9 | C10 | H14 | 119.7° | 119.9° |
| C8 | C9 | H13 | H14 | 120.9° | 120.0° |
| C8 | C9 | C10 | C11 | 62.1° | 60.0° |
| C8 | C9 | C10 | H15 | 58.2° | 60.1° |
| C8 | C9 | C10 | H16 | 177.6° | 180.0° |
| H11 | C8 | C9 | C10 | 58.0° | 60.1° |
| H11 | C8 | C9 | H13 | 61.7° | 60.0° |
| H11 | C8 | C9 | H14 | 177.7° | 180.0° |
| H12 | C8 | C9 | C10 | 177.8° | 179.9° |
| H12 | C8 | C9 | H13 | 58.1° | 60.0° |
| H12 | C8 | C9 | H14 | 62.5° | 60.0° |
| C10 | C9 | H13 | H14 | 120.9° | 120.0° |
| C9 | C10 | C11 | H15 | 120.3° | 120.0° |
| C9 | C10 | C11 | H16 | 120.3° | 120.0° |
| C9 | C10 | H15 | H16 | 119.1° | 119.9° |
| C9 | C10 | C11 | H17 | 63.9° | 60.0° |
| C9 | C10 | C11 | H18 | 177.4° | 179.9° |
| H13 | C9 | C10 | C11 | 178.2° | 180.0° |
| H13 | C9 | C10 | H15 | 61.5° | 60.0° |
| H13 | C9 | C10 | H16 | 57.9° | 59.9° |
| H14 | C9 | C10 | C11 | 57.5° | 60.0° |
| H14 | C9 | C10 | H15 | 177.8° | 180.0° |
| H14 | C9 | C10 | H16 | 62.7° | 60.1° |
| C11 | C10 | H15 | H16 | 119.1° | 120.0° |
| C10 | C11 | H17 | H18 | 118.0° | 120.0° |
| H15 | C10 | C11 | H17 | 175.8° | 180.0° |
| H15 | C10 | C11 | H18 | 57.1° | 60.0° |
| H16 | C10 | C11 | H17 | 56.4° | 60.0° |
| H16 | C10 | C11 | H18 | 62.3° | 59.9° |
| C12 | N2 | H19 | C4 | 180.0° | 179.9° |
| N2 | C12 | C13 | C14 | 121.8° | 120.1° |
| N2 | C12 | C13 | H20 | 120.0° | 120.0° |
| N2 | C12 | C14 | H20 | 120.2° | 120.0° |
| N2 | C12 | C13 | O3 | 33.3° | 0.0° |
| N2 | C12 | C14 | C15 | 74.8° | 65.0° |
| N2 | C12 | C14 | H21 | 46.1° | 55.0° |
| N2 | C12 | C14 | H22 | 164.4° | 175.0° |
| N2 | C12 | C13 | N6 | 143.3° | 180.0° |
| H19 | N2 | C12 | C13 | 68.8° | 25.1° |
| H19 | N2 | C12 | C14 | 52.5° | 95.0° |
| H19 | N2 | C12 | H20 | 172.0° | 145.1° |
| C13 | C12 | C14 | H20 | 118.1° | 120.0° |
| C12 | C13 | O3 | N6 | 176.4° | 180.0° |
| C13 | C12 | C14 | C15 | 163.5° | 175.0° |
| C13 | C12 | C14 | H21 | 75.6° | 65.0° |
| C13 | C12 | C14 | H22 | 42.7° | 54.9° |
| C12 | C13 | N6 | C18 | 177.3° | 180.0° |
| C12 | C13 | N6 | H32 | 2.7° | 0.0° |
| C13 | C12 | N2 | C4 | 111.2° | 155.0° |
| C14 | C12 | C13 | O3 | 88.5° | 120.0° |
| C12 | C14 | C15 | H21 | 120.9° | 120.0° |
| C12 | C14 | C15 | H22 | 120.9° | 120.1° |
| C12 | C14 | H21 | H22 | 117.4° | 120.0° |
| C12 | C14 | C15 | C16 | 178.5° | 180.0° |
| C12 | C14 | C15 | H23 | 58.3° | 60.1° |
| C12 | C14 | C15 | H24 | 61.3° | 60.0° |
| C14 | C12 | N2 | C4 | 127.4° | 84.9° |
| C14 | C12 | C13 | N6 | 94.9° | 60.0° |
| H20 | C12 | C13 | O3 | 153.2° | 120.1° |
| H20 | C12 | C14 | C15 | 45.4° | 55.0° |
| H20 | C12 | C14 | H21 | 166.2° | 175.0° |
| H20 | C12 | C14 | H22 | 75.5° | 65.0° |
| H20 | C12 | N2 | C4 | 7.9° | 35.0° |
| H20 | C12 | C13 | N6 | 23.4° | 59.9° |
| O3 | C13 | N6 | C18 | 6.1° | 0.0° |
| O3 | C13 | N6 | H32 | 173.9° | 180.0° |
| C15 | C14 | H21 | H22 | 117.4° | 120.0° |
| C14 | C15 | C16 | H23 | 120.2° | 119.9° |
| C14 | C15 | C16 | H24 | 120.2° | 120.0° |
| C14 | C15 | H23 | H24 | 119.3° | 120.0° |
| C14 | C15 | C16 | N3 | 161.3° | 180.0° |
| C14 | C15 | C16 | H25 | 41.3° | 60.0° |
| C14 | C15 | C16 | H26 | 78.7° | 60.0° |
| H21 | C14 | C15 | C16 | 60.6° | 60.0° |
| H21 | C14 | C15 | H23 | 179.1° | 180.0° |
| H21 | C14 | C15 | H24 | 59.6° | 60.0° |
| H22 | C14 | C15 | C16 | 57.6° | 60.0° |
| H22 | C14 | C15 | H23 | 62.6° | 60.0° |
| H22 | C14 | C15 | H24 | 177.9° | 180.0° |
| C16 | C15 | H23 | H24 | 119.3° | 120.0° |
| C15 | C16 | N3 | H25 | 120.0° | 120.0° |
| C15 | C16 | N3 | H26 | 120.0° | 120.0° |
| C15 | C16 | H25 | H26 | 120.1° | 120.0° |
| C15 | C16 | N3 | C17 | 155.9° | 180.0° |
| C15 | C16 | N3 | H27 | 24.1° | 0.0° |
| H23 | C15 | C16 | N3 | 78.5° | 60.0° |
| H23 | C15 | C16 | H25 | 161.5° | 179.9° |
| H23 | C15 | C16 | H26 | 41.5° | 59.9° |
| H24 | C15 | C16 | N3 | 41.1° | 60.0° |
| H24 | C15 | C16 | H25 | 78.9° | 60.0° |
| H24 | C15 | C16 | H26 | 161.1° | 180.0° |
| N3 | C16 | H25 | H26 | 120.0° | 120.0° |
| C16 | N3 | C17 | H27 | 180.0° | 180.0° |
| C16 | N3 | C17 | N4 | 0.3° | 0.1° |
| C16 | N3 | C17 | N5 | 179.2° | 180.0° |
| H25 | C16 | N3 | C17 | 36.0° | 60.0° |
| H25 | C16 | N3 | H27 | 144.1° | 120.0° |
| H26 | C16 | N3 | C17 | 84.1° | 60.0° |
| H26 | C16 | N3 | H27 | 95.9° | 120.0° |
| N3 | C17 | N4 | N5 | 179.0° | 179.9° |
| N3 | C17 | N4 | H28 | 179.0° | 0.1° |
| N3 | C17 | N4 | H29 | 1.0° | 180.0° |
| N3 | C17 | N5 | H30 | 179.0° | 0.1° |
| N3 | C17 | N5 | H31 | 1.0° | 180.0° |
| H27 | N3 | C17 | N4 | 179.7° | 179.9° |
| H27 | N3 | C17 | N5 | 0.8° | 0.0° |
| C17 | N4 | H28 | H29 | 180.0° | 179.9° |
| N4 | C17 | N5 | H30 | 0.0° | 180.0° |
| N4 | C17 | N5 | H31 | 180.0° | 0.1° |
| N5 | C17 | N4 | H28 | 0.0° | 180.0° |
| N5 | C17 | N4 | H29 | 180.0° | 0.1° |
| C17 | N5 | H30 | H31 | 180.0° | 179.9° |
| C18 | N6 | H32 | C13 | 180.0° | 180.0° |
| N6 | C18 | C19 | C20 | 120.0° | 120.0° |
| N6 | C18 | C19 | H33 | 120.9° | 120.0° |
| N6 | C18 | C20 | H33 | 121.0° | 120.0° |
| N6 | C18 | C19 | O4 | 37.2° | 0.0° |
| N6 | C18 | C20 | H34 | 180.0° | 60.0° |
| N6 | C18 | C20 | H35 | 60.0° | 180.0° |
| N6 | C18 | C20 | H36 | 60.0° | 60.0° |
| N6 | C18 | C19 | N7 | 143.3° | 180.0° |
| H32 | N6 | C18 | C19 | 80.4° | 25.0° |
| H32 | N6 | C18 | C20 | 38.6° | 95.0° |
| H32 | N6 | C18 | H33 | 159.1° | 145.0° |
| C19 | C18 | C20 | H33 | 119.3° | 120.0° |
| C18 | C19 | O4 | N7 | 179.5° | 180.0° |
| C19 | C18 | C20 | H34 | 60.3° | 60.0° |
| C19 | C18 | C20 | H35 | 179.7° | 60.0° |
| C19 | C18 | C20 | H36 | 59.8° | 180.0° |
| C18 | C19 | N7 | C21 | 177.2° | 180.0° |
| C18 | C19 | N7 | H37 | 2.9° | 0.0° |
| C19 | C18 | N6 | C13 | 99.6° | 155.0° |
| C20 | C18 | C19 | O4 | 82.8° | 120.0° |
| C18 | C20 | H34 | H35 | 120.0° | 120.0° |
| C18 | C20 | H34 | H36 | 120.0° | 120.0° |
| C18 | C20 | H35 | H36 | 120.0° | 119.9° |
| C20 | C18 | N6 | C13 | 141.4° | 85.0° |
| C20 | C18 | C19 | N7 | 96.8° | 60.0° |
| H33 | C18 | C19 | O4 | 158.1° | 120.0° |
| H33 | C18 | C20 | H34 | 59.0° | 180.0° |
| H33 | C18 | C20 | H35 | 61.0° | 60.0° |
| H33 | C18 | C20 | H36 | 179.0° | 60.0° |
| H33 | C18 | N6 | C13 | 20.9° | 35.0° |
| H33 | C18 | C19 | N7 | 22.3° | 60.0° |
| O4 | C19 | N7 | C21 | 2.4° | 0.0° |
| O4 | C19 | N7 | H37 | 177.6° | 180.0° |
| H34 | C20 | H35 | H36 | 120.0° | 120.1° |
| C21 | N7 | H37 | C19 | 180.0° | 180.0° |
| N7 | C21 | C22 | C23 | 118.1° | 120.0° |
| N7 | C21 | C22 | H38 | 119.5° | 120.0° |
| N7 | C21 | C23 | H38 | 125.6° | 120.0° |
| N7 | C21 | C22 | O5 | 41.9° | 0.0° |
| N7 | C21 | C23 | C24 | 177.3° | 64.9° |
| N7 | C21 | C23 | H39 | 61.9° | 55.0° |
| N7 | C21 | C23 | H40 | 56.4° | 175.0° |
| N7 | C21 | C22 | N8 | 135.5° | 180.0° |
| H37 | N7 | C21 | C22 | 90.4° | 25.0° |
| H37 | N7 | C21 | C23 | 26.0° | 95.0° |
| H37 | N7 | C21 | H38 | 150.7° | 145.0° |
| C22 | C21 | C23 | H38 | 122.8° | 120.0° |
| C21 | C22 | O5 | N8 | 177.3° | 179.9° |
| C22 | C21 | C23 | C24 | 65.6° | 175.0° |
| C22 | C21 | C23 | H39 | 173.5° | 65.1° |
| C22 | C21 | C23 | H40 | 55.2° | 55.0° |
| C21 | C22 | N8 | C26 | 176.9° | 180.0° |
| C21 | C22 | N8 | H46 | 3.1° | 0.1° |
| C22 | C21 | N7 | C19 | 89.6° | 155.0° |
| C23 | C21 | C22 | O5 | 76.2° | 120.0° |
| C21 | C23 | C24 | H39 | 120.8° | 119.9° |
| C21 | C23 | C24 | H40 | 120.9° | 120.1° |
| C21 | C23 | H39 | H40 | 117.3° | 120.0° |
| C21 | C23 | C24 | S1 | 57.3° | 180.0° |
| C21 | C23 | C24 | H41 | 178.5° | 60.1° |
| C21 | C23 | C24 | H42 | 64.0° | 59.9° |
| C23 | C21 | C22 | N8 | 106.4° | 59.9° |
| C23 | C21 | N7 | C19 | 154.0° | 85.0° |
| H38 | C21 | C22 | O5 | 161.4° | 120.1° |
| H38 | C21 | C23 | C24 | 57.1° | 55.1° |
| H38 | C21 | C23 | H39 | 63.7° | 175.0° |
| H38 | C21 | C23 | H40 | 178.0° | 65.0° |
| H38 | C21 | C22 | N8 | 16.0° | 60.0° |
| H38 | C21 | N7 | C19 | 29.3° | 35.0° |
| O5 | C22 | N8 | C26 | 5.7° | 0.1° |
| O5 | C22 | N8 | H46 | 174.2° | 180.0° |
| C24 | C23 | H39 | H40 | 117.3° | 120.0° |
| C23 | C24 | S1 | H41 | 121.2° | 119.9° |
| C23 | C24 | S1 | H42 | 121.2° | 120.1° |
| C23 | C24 | H41 | H42 | 116.0° | 120.0° |
| C23 | C24 | S1 | C25 | 52.8° | 179.9° |
| H39 | C23 | C24 | S1 | 63.6° | 60.1° |
| H39 | C23 | C24 | H41 | 57.6° | 180.0° |
| H39 | C23 | C24 | H42 | 175.2° | 60.0° |
| H40 | C23 | C24 | S1 | 178.1° | 60.0° |
| H40 | C23 | C24 | H41 | 60.6° | 60.0° |
| H40 | C23 | C24 | H42 | 56.9° | 180.0° |
| S1 | C24 | H41 | H42 | 116.1° | 120.0° |
| C24 | S1 | C25 | H43 | 180.0° | 60.0° |
| C24 | S1 | C25 | H44 | 60.0° | 60.0° |
| C24 | S1 | C25 | H45 | 60.0° | 180.0° |
| H41 | C24 | S1 | C25 | 68.5° | 60.0° |
| H42 | C24 | S1 | C25 | 174.0° | 60.0° |
| S1 | C25 | H43 | H44 | 120.0° | 119.9° |
| S1 | C25 | H43 | H45 | 120.0° | 120.0° |
| S1 | C25 | H44 | H45 | 120.0° | 120.0° |
| H43 | C25 | H44 | H45 | 120.1° | 120.0° |
| C26 | N8 | H46 | C22 | 180.0° | 179.9° |
| N8 | C26 | C27 | C31 | 119.9° | 120.0° |
| N8 | C26 | C27 | H47 | 121.1° | 120.0° |
| N8 | C26 | C31 | H47 | 122.3° | 120.0° |
| N8 | C26 | C27 | S2 | 73.3° | 60.0° |
| N8 | C26 | C27 | H48 | 167.0° | 60.0° |
| N8 | C26 | C27 | H49 | 46.3° | 180.0° |
| N8 | C26 | C31 | O7 | 35.7° | 0.1° |
| N8 | C26 | C31 | N10 | 141.5° | 180.0° |
| H46 | N8 | C26 | C27 | 14.7° | 95.0° |
| H46 | N8 | C26 | C31 | 103.1° | 25.1° |
| H46 | N8 | C26 | H47 | 135.2° | 145.0° |
| C27 | C26 | C31 | H47 | 119.0° | 120.0° |
| C26 | C27 | S2 | H48 | 119.7° | 120.0° |
| C26 | C27 | S2 | H49 | 119.6° | 120.0° |
| C26 | C27 | H48 | H49 | 121.0° | 120.0° |
| C26 | C27 | S2 | C28 | 158.9° | 180.0° |
| C27 | C26 | C31 | O7 | 82.9° | 120.0° |
| C27 | C26 | N8 | C22 | 165.3° | 84.9° |
| C27 | C26 | C31 | N10 | 99.9° | 59.9° |
| C31 | C26 | C27 | S2 | 46.5° | 180.0° |
| C31 | C26 | C27 | H48 | 73.2° | 60.1° |
| C31 | C26 | C27 | H49 | 166.1° | 60.0° |
| C26 | C31 | O7 | N10 | 177.0° | 179.9° |
| C26 | C31 | N10 | C32 | 176.2° | 180.0° |
| C26 | C31 | N10 | H56 | 3.8° | 0.0° |
| C31 | C26 | N8 | C22 | 76.9° | 155.0° |
| H47 | C26 | C27 | S2 | 165.6° | 60.1° |
| H47 | C26 | C27 | H48 | 45.9° | 180.0° |
| H47 | C26 | C27 | H49 | 74.8° | 59.9° |
| H47 | C26 | C31 | O7 | 158.0° | 120.0° |
| H47 | C26 | N8 | C22 | 44.8° | 35.1° |
| H47 | C26 | C31 | N10 | 19.2° | 60.0° |
| S2 | C27 | H48 | H49 | 121.1° | 120.0° |
| C27 | S2 | C28 | N9 | 126.7° | 75.0° |
| C27 | S2 | C28 | H50 | 5.7° | 165.0° |
| C27 | S2 | C28 | H51 | 112.3° | 45.0° |
| H48 | C27 | S2 | C28 | 81.4° | 60.0° |
| H49 | C27 | S2 | C28 | 39.3° | 60.0° |
| S2 | C28 | N9 | H50 | 121.0° | 120.0° |
| S2 | C28 | N9 | H51 | 121.0° | 120.0° |
| S2 | C28 | H50 | H51 | 116.8° | 120.0° |
| S2 | C28 | N9 | C29 | 38.8° | 95.0° |
| S2 | C28 | N9 | H52 | 141.2° | 85.0° |
| N9 | C28 | H50 | H51 | 116.8° | 120.0° |
| C28 | N9 | C29 | H52 | 180.0° | 179.9° |
| C28 | N9 | C29 | O6 | 0.3° | 0.0° |
| C28 | N9 | C29 | C30 | 179.9° | 180.0° |
| H50 | C28 | N9 | C29 | 82.2° | 25.0° |
| H50 | C28 | N9 | H52 | 97.8° | 155.0° |
| H51 | C28 | N9 | C29 | 159.9° | 145.0° |
| H51 | C28 | N9 | H52 | 20.1° | 35.1° |
| N9 | C29 | O6 | C30 | 179.6° | 180.0° |
| N9 | C29 | C30 | H53 | 179.6° | 90.0° |
| N9 | C29 | C30 | H54 | 60.4° | 150.0° |
| N9 | C29 | C30 | H55 | 59.6° | 30.0° |
| H52 | N9 | C29 | O6 | 179.7° | 180.0° |
| H52 | N9 | C29 | C30 | 0.1° | 0.0° |
| O6 | C29 | C30 | H53 | 0.0° | 89.9° |
| O6 | C29 | C30 | H54 | 120.0° | 30.0° |
| O6 | C29 | C30 | H55 | 120.0° | 150.0° |
| C29 | C30 | H53 | H54 | 120.0° | 120.0° |
| C29 | C30 | H53 | H55 | 120.0° | 120.0° |
| C29 | C30 | H54 | H55 | 120.0° | 120.0° |
| H53 | C30 | H54 | H55 | 120.0° | 120.0° |
| O7 | C31 | N10 | C32 | 6.7° | 0.0° |
| O7 | C31 | N10 | H56 | 173.3° | 180.0° |
| C32 | N10 | H56 | C31 | 180.0° | 180.0° |
| N10 | C32 | C33 | C34 | 121.3° | 120.0° |
| N10 | C32 | C33 | H57 | 118.2° | 120.0° |
| N10 | C32 | C34 | H57 | 121.2° | 119.9° |
| N10 | C32 | C33 | O8 | 35.9° | 0.0° |
| N10 | C32 | C34 | O9 | 60.6° | 65.0° |
| N10 | C32 | C34 | H58 | 59.3° | 174.9° |
| N10 | C32 | C34 | H59 | 179.5° | 55.0° |
| N10 | C32 | C33 | N11 | 143.4° | 179.9° |
| H56 | N10 | C32 | C33 | 91.6° | 25.0° |
| H56 | N10 | C32 | C34 | 30.5° | 95.0° |
| H56 | N10 | C32 | H57 | 151.0° | 145.0° |
| C33 | C32 | C34 | H57 | 120.5° | 120.1° |
| C32 | C33 | O8 | N11 | 179.2° | 180.0° |
| C33 | C32 | C34 | O9 | 178.9° | 55.0° |
| C33 | C32 | C34 | H58 | 59.0° | 65.0° |
| C33 | C32 | C34 | H59 | 61.2° | 175.0° |
| C32 | C33 | N11 | C35 | 178.1° | 180.0° |
| C32 | C33 | N11 | H61 | 1.9° | 0.1° |
| C33 | C32 | N10 | C31 | 88.4° | 155.0° |
| C34 | C32 | C33 | O8 | 85.4° | 120.0° |
| C32 | C34 | O9 | H58 | 119.9° | 120.0° |
| C32 | C34 | O9 | H59 | 119.9° | 120.0° |
| C32 | C34 | H58 | H59 | 120.3° | 120.0° |
| C32 | C34 | O9 | H60 | 180.0° | 180.0° |
| C34 | C32 | N10 | C31 | 149.5° | 85.0° |
| C34 | C32 | C33 | N11 | 95.4° | 60.1° |
| H57 | C32 | C33 | O8 | 154.0° | 120.0° |
| H57 | C32 | C34 | O9 | 60.6° | 175.0° |
| H57 | C32 | C34 | H58 | 179.5° | 55.0° |
| H57 | C32 | C34 | H59 | 59.3° | 65.0° |
| H57 | C32 | N10 | C31 | 29.0° | 35.0° |
| H57 | C32 | C33 | N11 | 25.2° | 60.0° |
| O8 | C33 | N11 | C35 | 1.1° | 0.0° |
| O8 | C33 | N11 | H61 | 178.9° | 179.9° |
| O9 | C34 | H58 | H59 | 120.3° | 120.0° |
| H58 | C34 | O9 | H60 | 60.1° | 60.0° |
| H59 | C34 | O9 | H60 | 60.1° | 60.0° |
| C35 | N11 | H61 | C33 | 180.0° | 179.9° |
| N11 | C35 | C36 | C37 | 122.9° | 120.0° |
| N11 | C35 | C36 | H62 | 121.6° | 120.0° |
| N11 | C35 | C37 | H62 | 116.9° | 120.0° |
| N11 | C35 | C36 | O10 | 56.0° | 0.0° |
| N11 | C35 | C37 | C38 | 68.7° | 63.3° |
| N11 | C35 | C37 | H63 | 51.9° | 56.7° |
| N11 | C35 | C37 | H64 | 170.7° | 176.7° |
| N11 | C35 | C36 | N12 | 148.0° | 180.0° |
| H61 | N11 | C35 | C36 | 97.0° | 95.0° |
| H61 | N11 | C35 | C37 | 25.4° | 25.1° |
| H61 | N11 | C35 | H62 | 141.7° | 145.1° |
| C36 | C35 | C37 | H62 | 115.7° | 119.9° |
| C35 | C36 | O10 | N12 | 154.0° | 180.0° |
| C36 | C35 | C37 | C38 | 163.9° | 176.7° |
| C36 | C35 | C37 | H63 | 75.5° | 63.3° |
| C36 | C35 | C37 | H64 | 43.3° | 56.6° |
| C35 | C36 | N12 | H72 | 155.1° | 0.0° |
| C35 | C36 | N12 | H73 | 25.0° | 180.0° |
| C36 | C35 | N11 | C33 | 83.0° | 84.9° |
| C37 | C35 | C36 | O10 | 66.8° | 120.0° |
| C35 | C37 | C38 | H63 | 120.6° | 120.0° |
| C35 | C37 | C38 | H64 | 120.6° | 120.0° |
| C35 | C37 | H63 | H64 | 118.1° | 119.9° |
| C35 | C37 | C38 | C39 | 165.4° | 174.2° |
| C35 | C37 | C38 | C40 | 72.5° | 65.9° |
| C35 | C37 | C38 | H65 | 45.8° | 54.1° |
| C37 | C35 | C36 | N12 | 89.2° | 60.0° |
| C37 | C35 | N11 | C33 | 154.6° | 155.0° |
| H62 | C35 | C36 | O10 | 177.6° | 120.0° |
| H62 | C35 | C37 | C38 | 48.2° | 56.7° |
| H62 | C35 | C37 | H63 | 168.8° | 176.7° |
| H62 | C35 | C37 | H64 | 72.5° | 63.3° |
| H62 | C35 | C36 | N12 | 26.4° | 60.0° |
| H62 | C35 | N11 | C33 | 38.3° | 35.0° |
| O10 | C36 | N12 | H72 | 0.0° | 180.0° |
| O10 | C36 | N12 | H73 | 180.0° | 0.0° |
| C38 | C37 | H63 | H64 | 118.1° | 120.0° |
| C37 | C38 | C39 | C40 | 119.6° | 120.0° |
| C37 | C38 | C39 | H65 | 119.2° | 120.0° |
| C37 | C38 | C40 | H65 | 118.4° | 120.0° |
| C37 | C38 | C39 | H66 | 180.0° | 177.3° |
| C37 | C38 | C39 | H67 | 60.0° | 62.8° |
| C37 | C38 | C39 | H68 | 60.0° | 57.3° |
| C37 | C38 | C40 | H69 | 180.0° | 60.0° |
| C37 | C38 | C40 | H70 | 60.0° | 180.0° |
| C37 | C38 | C40 | H71 | 60.0° | 60.0° |
| H63 | C37 | C38 | C39 | 44.8° | 54.2° |
| H63 | C37 | C38 | C40 | 166.8° | 174.2° |
| H63 | C37 | C38 | H65 | 74.8° | 65.9° |
| H64 | C37 | C38 | C39 | 73.9° | 65.8° |
| H64 | C37 | C38 | C40 | 48.1° | 54.2° |
| H64 | C37 | C38 | H65 | 166.4° | 174.1° |
| C39 | C38 | C40 | H65 | 121.5° | 120.0° |
| C38 | C39 | H66 | H67 | 120.0° | 119.9° |
| C38 | C39 | H66 | H68 | 120.0° | 120.0° |
| C38 | C39 | H67 | H68 | 120.0° | 120.0° |
| C39 | C38 | C40 | H69 | 59.8° | 180.0° |
| C39 | C38 | C40 | H70 | 60.2° | 60.0° |
| C39 | C38 | C40 | H71 | 179.8° | 60.0° |
| C40 | C38 | C39 | H66 | 60.4° | 57.3° |
| C40 | C38 | C39 | H67 | 179.6° | 177.2° |
| C40 | C38 | C39 | H68 | 59.6° | 62.7° |
| C38 | C40 | H69 | H70 | 120.0° | 120.0° |
| C38 | C40 | H69 | H71 | 120.0° | 120.0° |
| C38 | C40 | H70 | H71 | 120.0° | 120.0° |
| H65 | C38 | C39 | H66 | 60.8° | 62.7° |
| H65 | C38 | C39 | H67 | 59.3° | 57.2° |
| H65 | C38 | C39 | H68 | 179.3° | 177.3° |
| H65 | C38 | C40 | H69 | 61.6° | 60.0° |
| H65 | C38 | C40 | H70 | 178.4° | 60.0° |
| H65 | C38 | C40 | H71 | 58.4° | 180.0° |
| H66 | C39 | H67 | H68 | 120.0° | 120.1° |
| H69 | C40 | H70 | H71 | 119.9° | 120.0° |
| H72 | N12 | H73 | C36 | 180.0° | 179.9° |
