PRD_002239
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 47.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 0.00Å | |
| C4 | H5 | sing | 1.09Å | 0.00Å | |
| C4 | H6 | sing | 1.09Å | 0.00Å | |
| C5 | C6 | sing | 1.53Å | 0.00Å | |
| C5 | H7 | sing | 1.09Å | 0.00Å | |
| C5 | H8 | sing | 1.09Å | 0.00Å | |
| C6 | S1 | sing | 1.84Å | 0.00Å | |
| C6 | C10 | sing | 1.54Å | 0.00Å | |
| C6 | H9 | sing | 1.09Å | 0.00Å | |
| S1 | C7 | sing | 1.84Å | 0.00Å | |
| C7 | C8 | sing | 1.54Å | 0.00Å | |
| C7 | H10 | sing | 1.09Å | 0.00Å | |
| C7 | H11 | sing | 1.09Å | 0.00Å | |
| C8 | N1 | sing | 1.47Å | 0.00Å | |
| C8 | C10 | sing | 1.53Å | 0.00Å | |
| C8 | H12 | sing | 1.09Å | 0.00Å | |
| N1 | C9 | sing | 1.34Å | 0.00Å | |
| N1 | H13 | sing | 0.97Å | 0.00Å | |
| C9 | O2 | doub | 1.22Å | 0.00Å | |
| C9 | N2 | sing | 1.34Å | 0.00Å | |
| N2 | C10 | sing | 1.47Å | 0.00Å | |
| N2 | H14 | sing | 0.97Å | 0.00Å | |
| C10 | H15 | sing | 1.09Å | 0.00Å | |
| N3 | C11 | sing | 1.46Å | 1.46Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | O3 | doub | 1.21Å | 1.22Å | |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| N4 | C16 | sing | 1.47Å | 1.46Å | |
| N4 | H25 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | O4 | doub | 1.21Å | 1.22Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C21 | sing | 1.53Å | 1.51Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| N5 | C22 | sing | 1.47Å | 1.46Å | |
| N5 | H36 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C22 | C24 | sing | 1.53Å | 1.53Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | O5 | doub | 1.21Å | 1.24Å | |
| C24 | O6 | sing | 1.43Å | 1.43Å | |
| C24 | C25 | sing | 1.53Å | 1.56Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| O6 | H39 | sing | 0.97Å | 0.95Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| O7 | C27 | doub | 1.21Å | 1.24Å | |
| C26 | C27 | sing | 1.51Å | 1.50Å | |
| C27 | C28 | sing | 1.51Å | 1.49Å | |
| C32 | N7 | sing | 1.47Å | 1.48Å | |
| C32 | C31 | sing | 1.53Å | 1.55Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C30 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | N6 | sing | 1.47Å | 1.50Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| N6 | H46 | sing | 0.97Å | 1.00Å | |
| C29 | H47 | sing | 1.09Å | 1.10Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| C30 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å | |
| C31 | H51 | sing | 1.09Å | 1.10Å | |
| C31 | H52 | sing | 1.09Å | 1.10Å | |
| C32 | H53 | sing | 1.09Å | 1.10Å | |
| C32 | H54 | sing | 1.09Å | 1.10Å | |
| N7 | H55 | sing | 1.01Å | 1.00Å | |
| N7 | H56 | sing | 1.01Å | 1.00Å | |
| C26 | H57 | sing | 1.09Å | 1.10Å | |
| C1 | N3 | sing | 1.35Å | 1.32Å | |
| C12 | N4 | sing | 1.35Å | 1.33Å | |
| C17 | N5 | sing | 1.35Å | 1.33Å | |
| C23 | N6 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.0° | 120.0° |
| O1 | C1 | N3 | 124.8° | 120.0° |
| C1 | C2 | C3 | 111.5° | 109.5° |
| C1 | C2 | H1 | 109.0° | 109.5° |
| C1 | C2 | H2 | 108.9° | 109.5° |
| C2 | C1 | N3 | 114.2° | 120.0° |
| C3 | C2 | H1 | 109.0° | 109.5° |
| C3 | C2 | H2 | 109.0° | 109.4° |
| C2 | C3 | C4 | 91.6° | 109.5° |
| C2 | C3 | H3 | 113.7° | 109.5° |
| C2 | C3 | H4 | 113.7° | 109.4° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| C4 | C3 | H3 | 113.7° | 109.5° |
| C4 | C3 | H4 | 113.8° | 109.5° |
| C3 | C4 | C5 | 90.0° | 109.5° |
| C3 | C4 | H5 | 90.0° | 109.5° |
| C3 | C4 | H6 | 90.0° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| C5 | C4 | H5 | 90.0° | 109.4° |
| C5 | C4 | H6 | 90.0° | 109.5° |
| C4 | C5 | C6 | 90.0° | 109.5° |
| C4 | C5 | H7 | 90.0° | 109.4° |
| C4 | C5 | H8 | 90.0° | 109.5° |
| H5 | C4 | H6 | 90.0° | 109.5° |
| C6 | C5 | H7 | 90.0° | 109.5° |
| C6 | C5 | H8 | 90.0° | 109.5° |
| C5 | C6 | S1 | 90.0° | 110.8° |
| C5 | C6 | C10 | 90.0° | 110.8° |
| C5 | C6 | H9 | 90.0° | 110.7° |
| H7 | C5 | H8 | 90.0° | 109.5° |
| S1 | C6 | C10 | 90.0° | 102.7° |
| S1 | C6 | H9 | 90.0° | 110.8° |
| C6 | S1 | C7 | 90.0° | 94.8° |
| C10 | C6 | H9 | 90.0° | 110.9° |
| C6 | C10 | C8 | 90.0° | 112.4° |
| C6 | C10 | N2 | 90.0° | 109.2° |
| C6 | C10 | H15 | 90.0° | 110.2° |
| S1 | C7 | C8 | 90.0° | 102.7° |
| S1 | C7 | H10 | 90.0° | 110.8° |
| S1 | C7 | H11 | 90.0° | 110.8° |
| C8 | C7 | H10 | 90.0° | 110.8° |
| C8 | C7 | H11 | 90.0° | 110.8° |
| C7 | C8 | N1 | 90.0° | 109.2° |
| C7 | C8 | C10 | 90.0° | 112.4° |
| C7 | C8 | H12 | 90.0° | 110.2° |
| H10 | C7 | H11 | 90.0° | 110.8° |
| N1 | C8 | C10 | 90.0° | 104.0° |
| N1 | C8 | H12 | 90.0° | 110.3° |
| C8 | N1 | C9 | 90.0° | 109.0° |
| C8 | N1 | H13 | 90.0° | 125.5° |
| C10 | C8 | H12 | 90.0° | 110.6° |
| C8 | C10 | N2 | 90.0° | 104.0° |
| C8 | C10 | H15 | 90.0° | 110.3° |
| C9 | N1 | H13 | 90.0° | 125.5° |
| N1 | C9 | O2 | 90.0° | 123.0° |
| N1 | C9 | N2 | 90.0° | 113.9° |
| O2 | C9 | N2 | 90.0° | 123.1° |
| C9 | N2 | C10 | 90.0° | 109.0° |
| C9 | N2 | H14 | 90.0° | 125.5° |
| C10 | N2 | H14 | 90.0° | 125.5° |
| N2 | C10 | H15 | 90.0° | 110.5° |
| C11 | N3 | H16 | 120.7° | 120.0° |
| N3 | C11 | C12 | 106.9° | 109.5° |
| N3 | C11 | C13 | 110.3° | 109.5° |
| N3 | C11 | H17 | 109.5° | 109.5° |
| C11 | N3 | C1 | 118.7° | 120.0° |
| H16 | N3 | C1 | 120.6° | 120.0° |
| C12 | C11 | C13 | 113.2° | 109.4° |
| C12 | C11 | H17 | 108.5° | 109.5° |
| C11 | C12 | O3 | 120.5° | 120.0° |
| C11 | C12 | N4 | 117.1° | 120.0° |
| C13 | C11 | H17 | 108.4° | 109.5° |
| C11 | C13 | C14 | 111.8° | 109.5° |
| C11 | C13 | C15 | 109.3° | 109.5° |
| C11 | C13 | H18 | 108.5° | 109.5° |
| O3 | C12 | N4 | 122.4° | 120.0° |
| C14 | C13 | C15 | 109.9° | 109.5° |
| C14 | C13 | H18 | 108.9° | 109.5° |
| C13 | C14 | H19 | 109.5° | 109.5° |
| C13 | C14 | H20 | 109.5° | 109.5° |
| C13 | C14 | H21 | 109.5° | 109.5° |
| C15 | C13 | H18 | 108.4° | 109.5° |
| C13 | C15 | H22 | 109.5° | 109.5° |
| C13 | C15 | H23 | 109.4° | 109.5° |
| C13 | C15 | H24 | 109.4° | 109.5° |
| H19 | C14 | H20 | 109.4° | 109.5° |
| H19 | C14 | H21 | 109.4° | 109.4° |
| H20 | C14 | H21 | 109.5° | 109.4° |
| H22 | C15 | H23 | 109.5° | 109.5° |
| H22 | C15 | H24 | 109.5° | 109.5° |
| H23 | C15 | H24 | 109.5° | 109.4° |
| C16 | N4 | H25 | 119.9° | 120.0° |
| N4 | C16 | C17 | 111.0° | 109.4° |
| N4 | C16 | C18 | 111.1° | 109.5° |
| N4 | C16 | H26 | 109.0° | 109.5° |
| C16 | N4 | C12 | 120.2° | 120.0° |
| H25 | N4 | C12 | 119.9° | 120.0° |
| C17 | C16 | C18 | 109.1° | 109.5° |
| C17 | C16 | H26 | 108.3° | 109.5° |
| C16 | C17 | O4 | 120.8° | 120.0° |
| C16 | C17 | N5 | 114.9° | 120.0° |
| C18 | C16 | H26 | 108.2° | 109.5° |
| C16 | C18 | C19 | 115.6° | 109.5° |
| C16 | C18 | H27 | 107.9° | 109.5° |
| C16 | C18 | H28 | 107.9° | 109.5° |
| O4 | C17 | N5 | 124.3° | 120.0° |
| C19 | C18 | H27 | 107.9° | 109.5° |
| C19 | C18 | H28 | 107.9° | 109.5° |
| C18 | C19 | C20 | 110.2° | 109.5° |
| C18 | C19 | C21 | 109.8° | 109.5° |
| C18 | C19 | H29 | 108.5° | 109.5° |
| H27 | C18 | H28 | 109.5° | 109.5° |
| C20 | C19 | C21 | 110.8° | 109.5° |
| C20 | C19 | H29 | 108.6° | 109.5° |
| C19 | C20 | H30 | 109.5° | 109.5° |
| C19 | C20 | H31 | 109.5° | 109.5° |
| C19 | C20 | H32 | 109.4° | 109.5° |
| C21 | C19 | H29 | 108.8° | 109.4° |
| C19 | C21 | H33 | 109.5° | 109.5° |
| C19 | C21 | H34 | 109.5° | 109.4° |
| C19 | C21 | H35 | 109.5° | 109.4° |
| H30 | C20 | H31 | 109.5° | 109.5° |
| H30 | C20 | H32 | 109.5° | 109.5° |
| H31 | C20 | H32 | 109.5° | 109.4° |
| H33 | C21 | H34 | 109.5° | 109.5° |
| H33 | C21 | H35 | 109.5° | 109.5° |
| H34 | C21 | H35 | 109.5° | 109.5° |
| C22 | N5 | H36 | 117.9° | 120.0° |
| N5 | C22 | C23 | 111.2° | 109.5° |
| N5 | C22 | C24 | 111.3° | 109.5° |
| N5 | C22 | H37 | 109.0° | 109.4° |
| C22 | N5 | C17 | 124.2° | 120.0° |
| H36 | N5 | C17 | 117.9° | 120.0° |
| C23 | C22 | C24 | 109.0° | 109.5° |
| C23 | C22 | H37 | 108.2° | 109.5° |
| C22 | C23 | O5 | 120.6° | 120.0° |
| C22 | C23 | N6 | 114.2° | 120.0° |
| C24 | C22 | H37 | 108.1° | 109.5° |
| C22 | C24 | O6 | 109.1° | 109.5° |
| C22 | C24 | C25 | 111.2° | 109.5° |
| C22 | C24 | H38 | 108.5° | 109.5° |
| O5 | C23 | N6 | 125.2° | 120.0° |
| O6 | C24 | C25 | 110.1° | 109.5° |
| O6 | C24 | H38 | 109.8° | 109.5° |
| C24 | O6 | H39 | 109.5° | 114.0° |
| C25 | C24 | H38 | 108.1° | 109.4° |
| C24 | C25 | H40 | 109.5° | 109.5° |
| C24 | C25 | H41 | 109.5° | 109.5° |
| C24 | C25 | H42 | 109.4° | 109.5° |
| H40 | C25 | H41 | 109.4° | 109.4° |
| H40 | C25 | H42 | 109.5° | 109.4° |
| H41 | C25 | H42 | 109.5° | 109.5° |
| O7 | C27 | C26 | 121.4° | 120.0° |
| O7 | C27 | C28 | 117.5° | 120.1° |
| C26 | C27 | C28 | 121.0° | 120.0° |
| C27 | C26 | H43 | 109.5° | 109.5° |
| C27 | C26 | H44 | 109.5° | 109.5° |
| C27 | C26 | H57 | 109.5° | 109.5° |
| C27 | C28 | C29 | 109.5° | 109.5° |
| C27 | C28 | N6 | 112.2° | 109.5° |
| C27 | C28 | H45 | 108.9° | 109.5° |
| N7 | C32 | C31 | 107.3° | 109.5° |
| N7 | C32 | H53 | 110.0° | 109.5° |
| N7 | C32 | H54 | 110.0° | 109.5° |
| C32 | N7 | H55 | 109.5° | 111.0° |
| C32 | N7 | H56 | 109.5° | 111.0° |
| C32 | C31 | C30 | 111.2° | 109.5° |
| C32 | C31 | H51 | 109.0° | 109.5° |
| C32 | C31 | H52 | 109.0° | 109.5° |
| C31 | C32 | H53 | 110.0° | 109.4° |
| C31 | C32 | H54 | 110.0° | 109.5° |
| C31 | C30 | C29 | 113.5° | 109.5° |
| C31 | C30 | H49 | 108.4° | 109.5° |
| C31 | C30 | H50 | 108.5° | 109.4° |
| C30 | C31 | H51 | 109.0° | 109.5° |
| C30 | C31 | H52 | 109.0° | 109.4° |
| C30 | C29 | C28 | 111.1° | 109.5° |
| C30 | C29 | H47 | 109.1° | 109.4° |
| C30 | C29 | H48 | 109.1° | 109.5° |
| C29 | C30 | H49 | 108.5° | 109.5° |
| C29 | C30 | H50 | 108.5° | 109.5° |
| C29 | C28 | N6 | 109.0° | 109.5° |
| C29 | C28 | H45 | 108.4° | 109.4° |
| C28 | C29 | H47 | 109.1° | 109.5° |
| C28 | C29 | H48 | 109.1° | 109.5° |
| N6 | C28 | H45 | 108.8° | 109.4° |
| C28 | N6 | H46 | 119.3° | 119.9° |
| C28 | N6 | C23 | 121.5° | 120.0° |
| H43 | C26 | H44 | 109.4° | 109.4° |
| H43 | C26 | H57 | 109.5° | 109.4° |
| H44 | C26 | H57 | 109.5° | 109.5° |
| H46 | N6 | C23 | 119.2° | 120.1° |
| H47 | C29 | H48 | 109.5° | 109.5° |
| H49 | C30 | H50 | 109.4° | 109.4° |
| H51 | C31 | H52 | 109.5° | 109.5° |
| H53 | C32 | H54 | 109.5° | 109.5° |
| H55 | N7 | H56 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N3 | 178.2° | 179.6° |
| O1 | C1 | C2 | C3 | 78.9° | 0.1° |
| O1 | C1 | C2 | H1 | 160.8° | 120.0° |
| O1 | C1 | C2 | H2 | 41.4° | 120.0° |
| O1 | C1 | N3 | C11 | 2.3° | 0.1° |
| O1 | C1 | N3 | H16 | 177.7° | 180.0° |
| C1 | C2 | C3 | H1 | 120.3° | 120.0° |
| C1 | C2 | C3 | H2 | 120.3° | 120.0° |
| C1 | C2 | H1 | H2 | 119.0° | 120.0° |
| C1 | C2 | C3 | C4 | 17.3° | 180.0° |
| C1 | C2 | C3 | H3 | 134.1° | 60.0° |
| C1 | C2 | C3 | H4 | 99.6° | 60.0° |
| C2 | C1 | N3 | C11 | 179.6° | 179.7° |
| C2 | C1 | N3 | H16 | 0.4° | 0.4° |
| C3 | C2 | H1 | H2 | 119.1° | 119.9° |
| C2 | C3 | C4 | H3 | 116.9° | 120.0° |
| C2 | C3 | C4 | H4 | 116.9° | 120.0° |
| C2 | C3 | H3 | H4 | 128.5° | 119.9° |
| C2 | C3 | C4 | C5 | 90.0° | 180.0° |
| C2 | C3 | C4 | H5 | 90.0° | 60.0° |
| C2 | C3 | C4 | H6 | 90.0° | 60.0° |
| C3 | C2 | C1 | N3 | 103.0° | 179.7° |
| H1 | C2 | C3 | C4 | 103.1° | 60.0° |
| H1 | C2 | C3 | H3 | 13.8° | 180.0° |
| H1 | C2 | C3 | H4 | 140.1° | 60.0° |
| H1 | C2 | C1 | N3 | 17.4° | 59.7° |
| H2 | C2 | C3 | C4 | 137.5° | 60.0° |
| H2 | C2 | C3 | H3 | 105.6° | 60.0° |
| H2 | C2 | C3 | H4 | 20.7° | 180.0° |
| H2 | C2 | C1 | N3 | 136.7° | 60.3° |
| C4 | C3 | H3 | H4 | 128.5° | 120.0° |
| C3 | C4 | C5 | H5 | 90.0° | 120.0° |
| C3 | C4 | C5 | H6 | 90.0° | 120.0° |
| C3 | C4 | H5 | H6 | 90.0° | 120.0° |
| C3 | C4 | C5 | C6 | 90.0° | 180.0° |
| C3 | C4 | C5 | H7 | 90.0° | 60.0° |
| C3 | C4 | C5 | H8 | 90.0° | 60.0° |
| H3 | C3 | C4 | C5 | 90.0° | 60.0° |
| H3 | C3 | C4 | H5 | 90.0° | 180.0° |
| H3 | C3 | C4 | H6 | 90.0° | 60.0° |
| H4 | C3 | C4 | C5 | 90.0° | 60.0° |
| H4 | C3 | C4 | H5 | 90.0° | 60.0° |
| H4 | C3 | C4 | H6 | 90.0° | 180.0° |
| C5 | C4 | H5 | H6 | 90.0° | 119.9° |
| C4 | C5 | C6 | H7 | 90.0° | 120.0° |
| C4 | C5 | C6 | H8 | 90.0° | 120.0° |
| C4 | C5 | H7 | H8 | 90.0° | 120.0° |
| C4 | C5 | C6 | S1 | 90.0° | 66.4° |
| C4 | C5 | C6 | C10 | 90.0° | 179.7° |
| C4 | C5 | C6 | H9 | 90.0° | 56.8° |
| H5 | C4 | C5 | C6 | 90.0° | 60.0° |
| H5 | C4 | C5 | H7 | 90.0° | 180.0° |
| H5 | C4 | C5 | H8 | 90.0° | 60.0° |
| H6 | C4 | C5 | C6 | 90.0° | 60.0° |
| H6 | C4 | C5 | H7 | 90.0° | 60.0° |
| H6 | C4 | C5 | H8 | 90.0° | 180.0° |
| C6 | C5 | H7 | H8 | 90.0° | 120.0° |
| C5 | C6 | S1 | C10 | 90.0° | 118.3° |
| C5 | C6 | S1 | H9 | 90.0° | 123.2° |
| C5 | C6 | C10 | H9 | 90.0° | 123.3° |
| C5 | C6 | S1 | C7 | 90.0° | 153.0° |
| C5 | C6 | C10 | C8 | 90.0° | 142.9° |
| C5 | C6 | C10 | N2 | 90.0° | 28.0° |
| C5 | C6 | C10 | H15 | 90.0° | 93.6° |
| H7 | C5 | C6 | S1 | 90.0° | 53.5° |
| H7 | C5 | C6 | C10 | 90.0° | 59.8° |
| H7 | C5 | C6 | H9 | 90.0° | 176.8° |
| H8 | C5 | C6 | S1 | 90.0° | 173.5° |
| H8 | C5 | C6 | C10 | 90.0° | 60.2° |
| H8 | C5 | C6 | H9 | 90.0° | 63.2° |
| S1 | C6 | C10 | H9 | 90.0° | 118.4° |
| C6 | S1 | C7 | C8 | 90.0° | 34.7° |
| C6 | S1 | C7 | H10 | 90.0° | 83.6° |
| C6 | S1 | C7 | H11 | 90.0° | 153.0° |
| S1 | C6 | C10 | C8 | 90.0° | 24.6° |
| S1 | C6 | C10 | N2 | 90.0° | 90.3° |
| S1 | C6 | C10 | H15 | 90.0° | 148.1° |
| C10 | C6 | S1 | C7 | 90.0° | 34.7° |
| C6 | C10 | C8 | C7 | 90.0° | 0.0° |
| C6 | C10 | C8 | N1 | 90.0° | 118.0° |
| C6 | C10 | C8 | N2 | 90.0° | 118.0° |
| C6 | C10 | C8 | H15 | 90.0° | 123.5° |
| C6 | C10 | C8 | H12 | 90.0° | 123.7° |
| C6 | C10 | N2 | C9 | 90.0° | 120.2° |
| C6 | C10 | N2 | H15 | 90.0° | 121.4° |
| C6 | C10 | N2 | H14 | 90.0° | 59.8° |
| H9 | C6 | S1 | C7 | 90.0° | 83.8° |
| H9 | C6 | C10 | C8 | 90.0° | 93.8° |
| H9 | C6 | C10 | N2 | 90.0° | 151.4° |
| H9 | C6 | C10 | H15 | 90.0° | 29.7° |
| S1 | C7 | C8 | H10 | 90.0° | 118.3° |
| S1 | C7 | C8 | H11 | 90.0° | 118.3° |
| S1 | C7 | H10 | H11 | 90.0° | 123.3° |
| S1 | C7 | C8 | N1 | 90.0° | 90.2° |
| S1 | C7 | C8 | C10 | 90.0° | 24.6° |
| S1 | C7 | C8 | H12 | 90.0° | 148.5° |
| C8 | C7 | H10 | H11 | 90.0° | 123.3° |
| C7 | C8 | N1 | C10 | 90.0° | 120.2° |
| C7 | C8 | N1 | H12 | 90.0° | 121.3° |
| C7 | C8 | C10 | H12 | 90.0° | 123.6° |
| C7 | C8 | N1 | C9 | 90.0° | 120.2° |
| C7 | C8 | N1 | H13 | 90.0° | 59.8° |
| C7 | C8 | C10 | N2 | 90.0° | 118.0° |
| C7 | C8 | C10 | H15 | 90.0° | 123.5° |
| H10 | C7 | C8 | N1 | 90.0° | 151.4° |
| H10 | C7 | C8 | C10 | 90.0° | 93.7° |
| H10 | C7 | C8 | H12 | 90.0° | 30.1° |
| H11 | C7 | C8 | N1 | 90.0° | 28.1° |
| H11 | C7 | C8 | C10 | 90.0° | 142.9° |
| H11 | C7 | C8 | H12 | 90.0° | 93.2° |
| N1 | C8 | C10 | H12 | 90.0° | 118.4° |
| C8 | N1 | C9 | H13 | 90.0° | 180.0° |
| C8 | N1 | C9 | O2 | 90.0° | 180.0° |
| C8 | N1 | C9 | N2 | 90.0° | 0.0° |
| N1 | C8 | C10 | N2 | 90.0° | 0.0° |
| N1 | C8 | C10 | H15 | 90.0° | 118.5° |
| C10 | C8 | N1 | C9 | 90.0° | 0.0° |
| C10 | C8 | N1 | H13 | 90.0° | 180.0° |
| C8 | C10 | N2 | C9 | 90.0° | 0.0° |
| C8 | C10 | N2 | H15 | 90.0° | 118.4° |
| C8 | C10 | N2 | H14 | 90.0° | 180.0° |
| H12 | C8 | N1 | C9 | 90.0° | 118.5° |
| H12 | C8 | N1 | H13 | 90.0° | 61.5° |
| H12 | C8 | C10 | N2 | 90.0° | 118.3° |
| H12 | C8 | C10 | H15 | 90.0° | 0.2° |
| N1 | C9 | O2 | N2 | 90.0° | 179.9° |
| N1 | C9 | N2 | C10 | 90.0° | 0.0° |
| N1 | C9 | N2 | H14 | 90.0° | 180.0° |
| H13 | N1 | C9 | O2 | 90.0° | 0.1° |
| H13 | N1 | C9 | N2 | 90.0° | 180.0° |
| O2 | C9 | N2 | C10 | 90.0° | 179.9° |
| O2 | C9 | N2 | H14 | 90.0° | 0.1° |
| C9 | N2 | C10 | H14 | 90.0° | 180.0° |
| C9 | N2 | C10 | H15 | 90.0° | 118.4° |
| H14 | N2 | C10 | H15 | 90.0° | 61.6° |
| C11 | N3 | H16 | C1 | 180.0° | 179.9° |
| N3 | C11 | C12 | C13 | 121.7° | 120.0° |
| N3 | C11 | C12 | H17 | 118.0° | 120.0° |
| N3 | C11 | C13 | H17 | 119.9° | 120.0° |
| N3 | C11 | C12 | O3 | 49.6° | 20.5° |
| N3 | C11 | C13 | C14 | 157.8° | 63.8° |
| N3 | C11 | C13 | C15 | 80.3° | 176.2° |
| N3 | C11 | C13 | H18 | 37.7° | 56.2° |
| N3 | C11 | C12 | N4 | 127.4° | 159.4° |
| H16 | N3 | C11 | C12 | 95.4° | 25.0° |
| H16 | N3 | C11 | C13 | 28.0° | 94.9° |
| H16 | N3 | C11 | H17 | 147.2° | 145.1° |
| C12 | C11 | C13 | H17 | 120.5° | 120.0° |
| C11 | C12 | O3 | N4 | 176.9° | 180.0° |
| C12 | C11 | C13 | C14 | 38.1° | 56.2° |
| C12 | C11 | C13 | C15 | 160.0° | 63.8° |
| C12 | C11 | C13 | H18 | 82.0° | 176.2° |
| C11 | C12 | N4 | C16 | 170.5° | 175.2° |
| C11 | C12 | N4 | H25 | 9.5° | 4.9° |
| C12 | C11 | N3 | C1 | 84.6° | 155.1° |
| C13 | C11 | C12 | O3 | 72.0° | 99.5° |
| C11 | C13 | C14 | C15 | 121.6° | 120.0° |
| C11 | C13 | C14 | H18 | 119.8° | 120.0° |
| C11 | C13 | C15 | H18 | 118.0° | 120.0° |
| C11 | C13 | C14 | H19 | 180.0° | 60.0° |
| C11 | C13 | C14 | H20 | 60.0° | 180.0° |
| C11 | C13 | C14 | H21 | 60.0° | 60.0° |
| C11 | C13 | C15 | H22 | 180.0° | 66.4° |
| C11 | C13 | C15 | H23 | 60.0° | 53.6° |
| C11 | C13 | C15 | H24 | 60.0° | 173.6° |
| C13 | C11 | N3 | C1 | 152.0° | 85.0° |
| C13 | C11 | C12 | N4 | 110.9° | 80.6° |
| H17 | C11 | C12 | O3 | 167.6° | 140.5° |
| H17 | C11 | C13 | C14 | 82.4° | 176.2° |
| H17 | C11 | C13 | C15 | 39.6° | 56.2° |
| H17 | C11 | C13 | H18 | 157.6° | 63.8° |
| H17 | C11 | N3 | C1 | 32.8° | 35.0° |
| H17 | C11 | C12 | N4 | 9.5° | 39.4° |
| O3 | C12 | N4 | C16 | 6.5° | 4.8° |
| O3 | C12 | N4 | H25 | 173.5° | 175.2° |
| C14 | C13 | C15 | H18 | 118.9° | 120.0° |
| C13 | C14 | H19 | H20 | 120.0° | 120.0° |
| C13 | C14 | H19 | H21 | 120.0° | 120.0° |
| C13 | C14 | H20 | H21 | 120.0° | 120.0° |
| C14 | C13 | C15 | H22 | 56.9° | 53.6° |
| C14 | C13 | C15 | H23 | 63.1° | 173.7° |
| C14 | C13 | C15 | H24 | 176.9° | 66.4° |
| C15 | C13 | C14 | H19 | 58.4° | 60.0° |
| C15 | C13 | C14 | H20 | 178.4° | 60.0° |
| C15 | C13 | C14 | H21 | 61.6° | 180.0° |
| C13 | C15 | H22 | H23 | 120.0° | 120.1° |
| C13 | C15 | H22 | H24 | 120.0° | 120.0° |
| C13 | C15 | H23 | H24 | 120.0° | 120.0° |
| H18 | C13 | C14 | H19 | 60.2° | 180.0° |
| H18 | C13 | C14 | H20 | 59.8° | 60.0° |
| H18 | C13 | C14 | H21 | 179.8° | 60.0° |
| H18 | C13 | C15 | H22 | 62.0° | 173.6° |
| H18 | C13 | C15 | H23 | 178.0° | 66.3° |
| H18 | C13 | C15 | H24 | 58.0° | 53.6° |
| H19 | C14 | H20 | H21 | 119.9° | 119.9° |
| H22 | C15 | H23 | H24 | 120.0° | 120.0° |
| C16 | N4 | H25 | C12 | 180.0° | 180.0° |
| N4 | C16 | C17 | C18 | 122.8° | 120.0° |
| N4 | C16 | C17 | H26 | 119.7° | 120.0° |
| N4 | C16 | C18 | H26 | 119.7° | 120.0° |
| N4 | C16 | C17 | O4 | 34.4° | 24.1° |
| N4 | C16 | C18 | C19 | 59.8° | 179.2° |
| N4 | C16 | C18 | H27 | 61.1° | 60.8° |
| N4 | C16 | C18 | H28 | 179.3° | 59.2° |
| N4 | C16 | C17 | N5 | 147.1° | 156.0° |
| H25 | N4 | C16 | C17 | 72.9° | 28.0° |
| H25 | N4 | C16 | C18 | 48.7° | 92.0° |
| H25 | N4 | C16 | H26 | 167.8° | 148.0° |
| C17 | C16 | C18 | H26 | 117.6° | 120.0° |
| C16 | C17 | O4 | N5 | 178.3° | 180.0° |
| C17 | C16 | C18 | C19 | 177.5° | 59.3° |
| C17 | C16 | C18 | H27 | 61.6° | 179.3° |
| C17 | C16 | C18 | H28 | 56.6° | 60.7° |
| C16 | C17 | N5 | C22 | 172.6° | 175.1° |
| C16 | C17 | N5 | H36 | 7.4° | 4.8° |
| C17 | C16 | N4 | C12 | 107.1° | 152.0° |
| C18 | C16 | C17 | O4 | 88.4° | 95.9° |
| C16 | C18 | C19 | H27 | 120.9° | 120.0° |
| C16 | C18 | C19 | H28 | 120.9° | 120.0° |
| C16 | C18 | H27 | H28 | 117.2° | 120.0° |
| C16 | C18 | C19 | C20 | 179.6° | 64.9° |
| C16 | C18 | C19 | C21 | 58.1° | 175.1° |
| C16 | C18 | C19 | H29 | 60.7° | 55.1° |
| C18 | C16 | N4 | C12 | 131.3° | 88.1° |
| C18 | C16 | C17 | N5 | 90.1° | 84.1° |
| H26 | C16 | C17 | O4 | 154.0° | 144.1° |
| H26 | C16 | C18 | C19 | 59.9° | 60.7° |
| H26 | C16 | C18 | H27 | 179.2° | 59.3° |
| H26 | C16 | C18 | H28 | 61.0° | 179.3° |
| H26 | C16 | N4 | C12 | 12.1° | 32.0° |
| H26 | C16 | C17 | N5 | 27.5° | 36.0° |
| O4 | C17 | N5 | C22 | 5.8° | 4.9° |
| O4 | C17 | N5 | H36 | 174.2° | 175.2° |
| C19 | C18 | H27 | H28 | 117.2° | 120.0° |
| C18 | C19 | C20 | C21 | 121.8° | 120.0° |
| C18 | C19 | C20 | H29 | 118.8° | 120.0° |
| C18 | C19 | C21 | H29 | 118.6° | 120.0° |
| C18 | C19 | C20 | H30 | 180.0° | 63.7° |
| C18 | C19 | C20 | H31 | 60.0° | 176.3° |
| C18 | C19 | C20 | H32 | 60.0° | 56.3° |
| C18 | C19 | C21 | H33 | 180.0° | 59.9° |
| C18 | C19 | C21 | H34 | 60.0° | 180.0° |
| C18 | C19 | C21 | H35 | 60.0° | 60.1° |
| H27 | C18 | C19 | C20 | 58.7° | 55.1° |
| H27 | C18 | C19 | C21 | 178.9° | 64.9° |
| H27 | C18 | C19 | H29 | 60.2° | 175.1° |
| H28 | C18 | C19 | C20 | 59.5° | 175.1° |
| H28 | C18 | C19 | C21 | 62.8° | 55.1° |
| H28 | C18 | C19 | H29 | 178.4° | 64.9° |
| C20 | C19 | C21 | H29 | 119.3° | 120.0° |
| C19 | C20 | H30 | H31 | 120.0° | 120.0° |
| C19 | C20 | H30 | H32 | 120.0° | 120.0° |
| C19 | C20 | H31 | H32 | 120.0° | 120.0° |
| C20 | C19 | C21 | H33 | 58.0° | 180.0° |
| C20 | C19 | C21 | H34 | 62.0° | 60.0° |
| C20 | C19 | C21 | H35 | 178.0° | 60.0° |
| C21 | C19 | C20 | H30 | 58.2° | 56.3° |
| C21 | C19 | C20 | H31 | 178.2° | 63.7° |
| C21 | C19 | C20 | H32 | 61.8° | 176.4° |
| C19 | C21 | H33 | H34 | 120.0° | 120.0° |
| C19 | C21 | H33 | H35 | 120.0° | 120.0° |
| C19 | C21 | H34 | H35 | 120.0° | 119.9° |
| H29 | C19 | C20 | H30 | 61.2° | 176.3° |
| H29 | C19 | C20 | H31 | 58.8° | 56.3° |
| H29 | C19 | C20 | H32 | 178.8° | 63.7° |
| H29 | C19 | C21 | H33 | 61.4° | 60.0° |
| H29 | C19 | C21 | H34 | 178.6° | 60.0° |
| H29 | C19 | C21 | H35 | 58.6° | 180.0° |
| H30 | C20 | H31 | H32 | 120.0° | 120.0° |
| H33 | C21 | H34 | H35 | 120.0° | 120.0° |
| C22 | N5 | H36 | C17 | 180.0° | 179.9° |
| N5 | C22 | C23 | C24 | 123.0° | 120.0° |
| N5 | C22 | C23 | H37 | 119.7° | 119.9° |
| N5 | C22 | C24 | H37 | 119.7° | 120.0° |
| N5 | C22 | C23 | O5 | 7.9° | 4.8° |
| N5 | C22 | C24 | O6 | 67.1° | 59.6° |
| N5 | C22 | C24 | C25 | 54.5° | 60.4° |
| N5 | C22 | C24 | H38 | 173.3° | 179.6° |
| N5 | C22 | C23 | N6 | 171.2° | 175.2° |
| H36 | N5 | C22 | C23 | 59.0° | 25.0° |
| H36 | N5 | C22 | C24 | 62.7° | 94.9° |
| H36 | N5 | C22 | H37 | 178.1° | 145.0° |
| C23 | C22 | C24 | H37 | 117.4° | 120.1° |
| C22 | C23 | O5 | N6 | 179.0° | 180.0° |
| C23 | C22 | C24 | O6 | 55.8° | 60.4° |
| C23 | C22 | C24 | C25 | 177.5° | 179.6° |
| C23 | C22 | C24 | H38 | 63.7° | 59.7° |
| C22 | C23 | N6 | C28 | 177.4° | 175.0° |
| C22 | C23 | N6 | H46 | 2.6° | 5.0° |
| C23 | C22 | N5 | C17 | 121.0° | 155.0° |
| C24 | C22 | C23 | O5 | 115.1° | 115.2° |
| C22 | C24 | O6 | C25 | 122.3° | 120.0° |
| C22 | C24 | O6 | H38 | 118.7° | 120.0° |
| C22 | C24 | C25 | H38 | 119.0° | 120.0° |
| C22 | C24 | O6 | H39 | 180.0° | 60.0° |
| C22 | C24 | C25 | H40 | 180.0° | 59.0° |
| C22 | C24 | C25 | H41 | 60.0° | 179.0° |
| C22 | C24 | C25 | H42 | 60.0° | 61.0° |
| C24 | C22 | N5 | C17 | 117.3° | 85.0° |
| C24 | C22 | C23 | N6 | 65.7° | 64.8° |
| H37 | C22 | C23 | O5 | 127.6° | 124.7° |
| H37 | C22 | C24 | O6 | 173.2° | 179.5° |
| H37 | C22 | C24 | C25 | 65.1° | 59.5° |
| H37 | C22 | C24 | H38 | 53.6° | 60.4° |
| H37 | C22 | N5 | C17 | 1.9° | 35.1° |
| H37 | C22 | C23 | N6 | 51.6° | 55.3° |
| O5 | C23 | N6 | C28 | 1.6° | 5.0° |
| O5 | C23 | N6 | H46 | 178.3° | 175.0° |
| O6 | C24 | C25 | H38 | 119.9° | 120.0° |
| O6 | C24 | C25 | H40 | 58.9° | 61.0° |
| O6 | C24 | C25 | H41 | 178.9° | 59.0° |
| O6 | C24 | C25 | H42 | 61.1° | 179.0° |
| C25 | C24 | O6 | H39 | 57.6° | 180.0° |
| C24 | C25 | H40 | H41 | 120.0° | 120.0° |
| C24 | C25 | H40 | H42 | 120.0° | 120.0° |
| C24 | C25 | H41 | H42 | 120.0° | 120.0° |
| H38 | C24 | O6 | H39 | 61.3° | 60.0° |
| H38 | C24 | C25 | H40 | 61.0° | 179.0° |
| H38 | C24 | C25 | H41 | 59.0° | 61.0° |
| H38 | C24 | C25 | H42 | 179.0° | 59.0° |
| H40 | C25 | H41 | H42 | 120.0° | 119.9° |
| O7 | C27 | C26 | C28 | 176.6° | 180.0° |
| O7 | C27 | C28 | C29 | 33.0° | 105.0° |
| O7 | C27 | C28 | N6 | 154.2° | 15.0° |
| O7 | C27 | C26 | H43 | 0.0° | 90.0° |
| O7 | C27 | C26 | H44 | 120.0° | 29.9° |
| O7 | C27 | C28 | H45 | 85.3° | 135.0° |
| O7 | C27 | C26 | H57 | 120.0° | 150.0° |
| C26 | C27 | C28 | C29 | 143.7° | 75.0° |
| C26 | C27 | C28 | N6 | 22.4° | 165.0° |
| C27 | C26 | H43 | H44 | 120.0° | 120.0° |
| C27 | C26 | H43 | H57 | 120.0° | 120.0° |
| C27 | C26 | H44 | H57 | 120.0° | 120.0° |
| C26 | C27 | C28 | H45 | 98.0° | 45.0° |
| C27 | C28 | C29 | C30 | 175.3° | 175.0° |
| C27 | C28 | C29 | N6 | 123.1° | 120.0° |
| C27 | C28 | C29 | H45 | 118.7° | 120.1° |
| C27 | C28 | N6 | H45 | 120.5° | 120.0° |
| C28 | C27 | C26 | H43 | 176.6° | 90.0° |
| C28 | C27 | C26 | H44 | 56.6° | 150.0° |
| C27 | C28 | N6 | H46 | 78.8° | 95.0° |
| C27 | C28 | C29 | H47 | 64.5° | 65.0° |
| C27 | C28 | C29 | H48 | 55.0° | 55.0° |
| C28 | C27 | C26 | H57 | 63.4° | 30.0° |
| C27 | C28 | N6 | C23 | 101.2° | 85.0° |
| N7 | C32 | C31 | H53 | 119.6° | 120.0° |
| N7 | C32 | C31 | H54 | 119.6° | 120.0° |
| N7 | C32 | C31 | C30 | 174.2° | 180.0° |
| N7 | C32 | C31 | H51 | 65.5° | 60.0° |
| N7 | C32 | C31 | H52 | 54.0° | 60.0° |
| N7 | C32 | H53 | H54 | 121.0° | 120.0° |
| C32 | N7 | H55 | H56 | 120.0° | 124.0° |
| C32 | C31 | C30 | H51 | 120.3° | 120.0° |
| C32 | C31 | C30 | H52 | 120.2° | 120.0° |
| C32 | C31 | C30 | C29 | 74.7° | 180.0° |
| C32 | C31 | C30 | H49 | 164.7° | 60.0° |
| C32 | C31 | C30 | H50 | 46.0° | 60.0° |
| C32 | C31 | H51 | H52 | 119.2° | 120.0° |
| C31 | C32 | H53 | H54 | 121.0° | 120.0° |
| C31 | C32 | N7 | H55 | 180.0° | 56.0° |
| C31 | C32 | N7 | H56 | 60.0° | 180.0° |
| C31 | C30 | C29 | H49 | 120.6° | 120.0° |
| C31 | C30 | C29 | H50 | 120.6° | 120.0° |
| C31 | C30 | C29 | C28 | 179.4° | 180.0° |
| C31 | C30 | C29 | H47 | 60.3° | 60.0° |
| C31 | C30 | C29 | H48 | 59.1° | 60.0° |
| C31 | C30 | H49 | H50 | 118.1° | 120.0° |
| C30 | C31 | H51 | H52 | 119.2° | 120.0° |
| C30 | C31 | C32 | H53 | 54.6° | 60.0° |
| C30 | C31 | C32 | H54 | 66.1° | 60.0° |
| C30 | C29 | C28 | H47 | 120.2° | 120.0° |
| C30 | C29 | C28 | H48 | 120.2° | 120.0° |
| C30 | C29 | C28 | N6 | 52.1° | 65.0° |
| C30 | C29 | C28 | H45 | 66.1° | 55.0° |
| C30 | C29 | H47 | H48 | 119.2° | 120.0° |
| C29 | C30 | H49 | H50 | 118.2° | 120.0° |
| C29 | C30 | C31 | H51 | 45.6° | 60.0° |
| C29 | C30 | C31 | H52 | 165.1° | 60.0° |
| C29 | C28 | N6 | H45 | 118.0° | 119.9° |
| C29 | C28 | N6 | H46 | 42.8° | 25.0° |
| C28 | C29 | H47 | H48 | 119.3° | 120.0° |
| C28 | C29 | C30 | H49 | 58.8° | 60.0° |
| C28 | C29 | C30 | H50 | 60.0° | 60.0° |
| C29 | C28 | N6 | C23 | 137.3° | 155.0° |
| C28 | N6 | H46 | C23 | 180.0° | 180.0° |
| N6 | C28 | C29 | H47 | 172.4° | 55.0° |
| N6 | C28 | C29 | H48 | 68.1° | 175.0° |
| H43 | C26 | H44 | H57 | 120.0° | 119.9° |
| H45 | C28 | N6 | H46 | 160.7° | 145.0° |
| H45 | C28 | C29 | H47 | 54.2° | 174.9° |
| H45 | C28 | C29 | H48 | 173.7° | 65.0° |
| H45 | C28 | N6 | C23 | 19.3° | 35.0° |
| H47 | C29 | C30 | H49 | 179.1° | 180.0° |
| H47 | C29 | C30 | H50 | 60.3° | 60.0° |
| H48 | C29 | C30 | H49 | 61.4° | 60.0° |
| H48 | C29 | C30 | H50 | 179.8° | 180.0° |
| H49 | C30 | C31 | H51 | 75.0° | 180.0° |
| H49 | C30 | C31 | H52 | 44.5° | 60.0° |
| H50 | C30 | C31 | H51 | 166.2° | 60.1° |
| H50 | C30 | C31 | H52 | 74.3° | 180.0° |
| H51 | C31 | C32 | H53 | 174.9° | 180.0° |
| H51 | C31 | C32 | H54 | 54.2° | 60.0° |
| H52 | C31 | C32 | H53 | 65.6° | 60.0° |
| H52 | C31 | C32 | H54 | 173.7° | 180.0° |
| H53 | C32 | N7 | H55 | 60.4° | 64.0° |
| H53 | C32 | N7 | H56 | 59.6° | 60.0° |
| H54 | C32 | N7 | H55 | 60.3° | 176.0° |
| H54 | C32 | N7 | H56 | 179.7° | 60.0° |
