PRD_002174
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.20Å | |
| C1 | O2 | sing | 1.35Å | 1.43Å | |
| O2 | C2 | sing | 1.45Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C4 | sing | 1.53Å | 1.55Å | |
| C2 | C5 | sing | 1.53Å | 1.56Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | C6 | sing | 1.47Å | 1.45Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | C8 | sing | 1.53Å | 1.47Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.20Å | |
| C8 | O4 | sing | 1.43Å | 1.41Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å | |
| N2 | C9 | sing | 1.47Å | 1.40Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | O5 | doub | 1.21Å | 1.21Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| N3 | C14 | sing | 1.47Å | 1.45Å | |
| N3 | H24 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.52Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | O6 | doub | 1.21Å | 1.21Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | C19 | sing | 1.53Å | 1.55Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | O7 | sing | 1.45Å | 1.42Å | |
| O7 | C30 | sing | 1.34Å | 1.42Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | N4 | sing | 1.46Å | 1.44Å | |
| N4 | H40 | sing | 0.97Å | 1.00Å | |
| C23 | C22 | sing | 1.53Å | 1.54Å | |
| C22 | C25 | sing | 1.53Å | 1.51Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | C23 | sing | 1.53Å | 1.54Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | C24 | sing | 1.55Å | 1.49Å | |
| C26 | C24 | sing | 1.51Å | 1.45Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C29 | C25 | sing | 1.53Å | 1.57Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| N5 | C26 | sing | 1.34Å | 1.48Å | |
| C26 | O8 | doub | 1.21Å | 1.22Å | |
| C27 | N5 | sing | 1.47Å | 1.37Å | |
| N5 | H47 | sing | 0.97Å | 1.00Å | |
| C27 | C28 | sing | 1.55Å | 1.55Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| C28 | H50 | sing | 1.09Å | 1.10Å | |
| C28 | H51 | sing | 1.09Å | 1.10Å | |
| C30 | C29 | sing | 1.51Å | 1.53Å | |
| C29 | H52 | sing | 1.09Å | 1.10Å | |
| C29 | H53 | sing | 1.09Å | 1.10Å | |
| O9 | C30 | doub | 1.21Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.49Å | |
| C7 | N2 | sing | 1.35Å | 1.48Å | |
| C10 | N3 | sing | 1.35Å | 1.45Å | |
| C15 | N4 | sing | 1.35Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 123.0° | 120.1° |
| O1 | C1 | N1 | 119.7° | 120.0° |
| C1 | O2 | C2 | 119.8° | 117.0° |
| O2 | C1 | N1 | 117.3° | 120.0° |
| O2 | C2 | C3 | 110.6° | 109.5° |
| O2 | C2 | C4 | 105.4° | 109.4° |
| O2 | C2 | C5 | 113.5° | 109.5° |
| C3 | C2 | C4 | 108.3° | 109.5° |
| C3 | C2 | C5 | 110.1° | 109.5° |
| C2 | C3 | H1 | 109.5° | 109.5° |
| C2 | C3 | H2 | 109.5° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.4° |
| C4 | C2 | C5 | 108.7° | 109.4° |
| C2 | C4 | H4 | 109.5° | 109.5° |
| C2 | C4 | H5 | 109.5° | 109.4° |
| C2 | C4 | H6 | 109.4° | 109.4° |
| C2 | C5 | H7 | 109.5° | 109.4° |
| C2 | C5 | H8 | 109.5° | 109.5° |
| C2 | C5 | H9 | 109.4° | 109.5° |
| H1 | C3 | H2 | 109.4° | 109.5° |
| H1 | C3 | H3 | 109.5° | 109.5° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | H6 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.4° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H7 | C5 | H9 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| C6 | N1 | H10 | 121.3° | 120.0° |
| N1 | C6 | C7 | 108.8° | 109.4° |
| N1 | C6 | C8 | 111.5° | 109.5° |
| N1 | C6 | H11 | 110.1° | 109.4° |
| C6 | N1 | C1 | 117.5° | 120.0° |
| H10 | N1 | C1 | 121.3° | 120.0° |
| C7 | C6 | C8 | 107.4° | 109.5° |
| C7 | C6 | H11 | 109.2° | 109.5° |
| C6 | C7 | O3 | 120.9° | 120.0° |
| C6 | C7 | N2 | 118.0° | 120.0° |
| C8 | C6 | H11 | 109.8° | 109.5° |
| C6 | C8 | O4 | 108.6° | 109.5° |
| C6 | C8 | H12 | 109.7° | 109.5° |
| C6 | C8 | H13 | 109.7° | 109.5° |
| O3 | C7 | N2 | 121.0° | 120.0° |
| O4 | C8 | H12 | 109.7° | 109.4° |
| O4 | C8 | H13 | 109.7° | 109.5° |
| C8 | O4 | H14 | 109.5° | 114.0° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| C9 | N2 | H15 | 119.8° | 120.0° |
| N2 | C9 | C10 | 105.7° | 109.5° |
| N2 | C9 | C11 | 110.6° | 109.5° |
| N2 | C9 | H16 | 111.4° | 109.5° |
| C9 | N2 | C7 | 120.5° | 120.0° |
| H15 | N2 | C7 | 119.8° | 120.0° |
| C10 | C9 | C11 | 109.9° | 109.4° |
| C10 | C9 | H16 | 109.4° | 109.4° |
| C9 | C10 | O5 | 121.6° | 119.9° |
| C9 | C10 | N3 | 118.5° | 120.0° |
| C11 | C9 | H16 | 109.6° | 109.5° |
| C9 | C11 | C12 | 110.4° | 109.4° |
| C9 | C11 | C13 | 109.8° | 109.5° |
| C9 | C11 | H17 | 108.7° | 109.5° |
| O5 | C10 | N3 | 119.9° | 120.0° |
| C12 | C11 | C13 | 111.0° | 109.4° |
| C12 | C11 | H17 | 108.4° | 109.5° |
| C11 | C12 | H18 | 109.5° | 109.5° |
| C11 | C12 | H19 | 109.5° | 109.5° |
| C11 | C12 | H20 | 109.5° | 109.5° |
| C13 | C11 | H17 | 108.5° | 109.5° |
| C11 | C13 | H21 | 109.5° | 109.5° |
| C11 | C13 | H22 | 109.5° | 109.5° |
| C11 | C13 | H23 | 109.5° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.4° |
| H18 | C12 | H20 | 109.4° | 109.5° |
| H19 | C12 | H20 | 109.5° | 109.5° |
| H21 | C13 | H22 | 109.5° | 109.4° |
| H21 | C13 | H23 | 109.4° | 109.4° |
| H22 | C13 | H23 | 109.4° | 109.5° |
| C14 | N3 | H24 | 120.3° | 119.9° |
| N3 | C14 | C15 | 103.6° | 109.5° |
| N3 | C14 | C16 | 109.0° | 109.5° |
| N3 | C14 | H25 | 111.2° | 109.4° |
| C14 | N3 | C10 | 119.4° | 120.0° |
| H24 | N3 | C10 | 120.3° | 120.0° |
| C15 | C14 | C16 | 112.5° | 109.5° |
| C15 | C14 | H25 | 110.2° | 109.5° |
| C14 | C15 | O6 | 119.4° | 120.0° |
| C14 | C15 | N4 | 120.2° | 120.0° |
| C16 | C14 | H25 | 110.2° | 109.5° |
| C14 | C16 | C17 | 112.9° | 109.5° |
| C14 | C16 | H26 | 108.6° | 109.4° |
| C14 | C16 | H27 | 108.6° | 109.4° |
| O6 | C15 | N4 | 120.3° | 120.0° |
| C17 | C16 | H26 | 108.6° | 109.5° |
| C17 | C16 | H27 | 108.6° | 109.5° |
| C16 | C17 | C18 | 113.6° | 109.4° |
| C16 | C17 | C19 | 110.8° | 109.5° |
| C16 | C17 | H28 | 107.9° | 109.5° |
| H26 | C16 | H27 | 109.5° | 109.6° |
| C18 | C17 | C19 | 108.7° | 109.5° |
| C18 | C17 | H28 | 107.9° | 109.4° |
| C17 | C18 | H29 | 109.5° | 109.5° |
| C17 | C18 | H30 | 109.5° | 109.5° |
| C17 | C18 | H31 | 109.4° | 109.5° |
| C19 | C17 | H28 | 107.8° | 109.5° |
| C17 | C19 | H32 | 109.5° | 109.5° |
| C17 | C19 | H33 | 109.4° | 109.4° |
| C17 | C19 | H34 | 109.4° | 109.5° |
| H29 | C18 | H30 | 109.5° | 109.4° |
| H29 | C18 | H31 | 109.5° | 109.5° |
| H30 | C18 | H31 | 109.5° | 109.5° |
| H32 | C19 | H33 | 109.4° | 109.5° |
| H32 | C19 | H34 | 109.5° | 109.5° |
| H33 | C19 | H34 | 109.5° | 109.4° |
| C20 | O7 | C30 | 115.8° | 117.0° |
| O7 | C20 | C21 | 110.6° | 109.5° |
| O7 | C20 | H35 | 109.2° | 109.5° |
| O7 | C20 | H36 | 109.2° | 109.5° |
| O7 | C30 | C29 | 121.6° | 120.0° |
| O7 | C30 | O9 | 118.6° | 120.0° |
| C21 | C20 | H35 | 109.2° | 109.4° |
| C21 | C20 | H36 | 109.2° | 109.5° |
| C20 | C21 | H37 | 109.5° | 109.5° |
| C20 | C21 | H38 | 109.5° | 109.4° |
| C20 | C21 | H39 | 109.5° | 109.5° |
| H35 | C20 | H36 | 109.5° | 109.5° |
| H37 | C21 | H38 | 109.5° | 109.4° |
| H37 | C21 | H39 | 109.5° | 109.5° |
| H38 | C21 | H39 | 109.5° | 109.5° |
| C22 | N4 | H40 | 119.8° | 120.0° |
| N4 | C22 | C23 | 106.7° | 109.5° |
| N4 | C22 | C25 | 109.7° | 109.5° |
| N4 | C22 | H41 | 109.3° | 109.5° |
| C22 | N4 | C15 | 120.5° | 120.0° |
| H40 | N4 | C15 | 119.7° | 120.0° |
| C23 | C22 | C25 | 114.6° | 109.5° |
| C23 | C22 | H41 | 108.0° | 109.5° |
| C22 | C23 | C24 | 109.8° | 109.5° |
| C22 | C23 | H42 | 109.4° | 109.4° |
| C22 | C23 | H43 | 109.4° | 109.5° |
| C25 | C22 | H41 | 108.4° | 109.5° |
| C22 | C25 | C29 | 111.4° | 109.4° |
| C22 | C25 | H45 | 109.0° | 109.4° |
| C22 | C25 | H46 | 109.0° | 109.5° |
| C24 | C23 | H42 | 109.4° | 109.5° |
| C24 | C23 | H43 | 109.4° | 109.5° |
| C23 | C24 | C28 | 109.0° | 110.5° |
| C23 | C24 | C26 | 113.7° | 110.5° |
| C23 | C24 | H44 | 109.3° | 110.4° |
| H42 | C23 | H43 | 109.5° | 109.4° |
| C28 | C24 | C26 | 103.9° | 104.4° |
| C28 | C24 | H44 | 110.1° | 110.5° |
| C24 | C28 | C27 | 104.9° | 101.6° |
| C24 | C28 | H50 | 110.6° | 111.1° |
| C24 | C28 | H51 | 110.6° | 111.1° |
| C26 | C24 | H44 | 110.7° | 110.5° |
| C24 | C26 | N5 | 109.0° | 110.1° |
| C24 | C26 | O8 | 126.6° | 125.0° |
| C29 | C25 | H45 | 109.0° | 109.5° |
| C29 | C25 | H46 | 109.0° | 109.5° |
| C25 | C29 | C30 | 111.4° | 109.5° |
| C25 | C29 | H52 | 109.0° | 109.5° |
| C25 | C29 | H53 | 109.0° | 109.5° |
| H45 | C25 | H46 | 109.4° | 109.5° |
| N5 | C26 | O8 | 124.3° | 124.9° |
| C26 | N5 | C27 | 109.2° | 111.3° |
| C26 | N5 | H47 | 125.4° | 124.4° |
| C27 | N5 | H47 | 125.4° | 124.3° |
| N5 | C27 | C28 | 105.6° | 105.5° |
| N5 | C27 | H48 | 110.4° | 110.3° |
| N5 | C27 | H49 | 110.5° | 110.2° |
| C28 | C27 | H48 | 110.4° | 110.2° |
| C28 | C27 | H49 | 110.4° | 110.3° |
| C27 | C28 | H50 | 110.6° | 110.9° |
| C27 | C28 | H51 | 110.6° | 110.9° |
| H48 | C27 | H49 | 109.5° | 110.2° |
| H50 | C28 | H51 | 109.5° | 110.9° |
| C30 | C29 | H52 | 109.0° | 109.4° |
| C30 | C29 | H53 | 109.0° | 109.4° |
| C29 | C30 | O9 | 119.8° | 120.0° |
| H52 | C29 | H53 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 179.2° | 179.6° |
| O1 | C1 | O2 | C2 | 16.0° | 0.1° |
| O1 | C1 | N1 | C6 | 7.8° | 0.1° |
| O1 | C1 | N1 | H10 | 172.2° | 180.0° |
| C1 | O2 | C2 | C3 | 72.4° | 60.1° |
| C1 | O2 | C2 | C4 | 170.8° | 179.9° |
| C1 | O2 | C2 | C5 | 52.0° | 60.0° |
| O2 | C1 | N1 | C6 | 172.9° | 179.7° |
| O2 | C1 | N1 | H10 | 7.1° | 0.4° |
| O2 | C2 | C3 | C4 | 115.0° | 120.0° |
| O2 | C2 | C3 | C5 | 126.3° | 120.0° |
| O2 | C2 | C4 | C5 | 122.0° | 120.0° |
| O2 | C2 | C3 | H1 | 180.0° | 60.0° |
| O2 | C2 | C3 | H2 | 60.0° | 180.0° |
| O2 | C2 | C3 | H3 | 60.0° | 60.0° |
| O2 | C2 | C4 | H4 | 180.0° | 60.0° |
| O2 | C2 | C4 | H5 | 60.0° | 180.0° |
| O2 | C2 | C4 | H6 | 60.0° | 60.1° |
| O2 | C2 | C5 | H7 | 180.0° | 60.0° |
| O2 | C2 | C5 | H8 | 60.0° | 180.0° |
| O2 | C2 | C5 | H9 | 60.0° | 60.0° |
| C2 | O2 | C1 | N1 | 164.7° | 179.7° |
| C3 | C2 | C4 | C5 | 119.6° | 120.0° |
| C2 | C3 | H1 | H2 | 120.0° | 120.0° |
| C2 | C3 | H1 | H3 | 120.0° | 120.0° |
| C2 | C3 | H2 | H3 | 120.0° | 120.0° |
| C3 | C2 | C4 | H4 | 61.7° | 180.0° |
| C3 | C2 | C4 | H5 | 178.3° | 60.0° |
| C3 | C2 | C4 | H6 | 58.3° | 59.9° |
| C3 | C2 | C5 | H7 | 55.4° | 60.0° |
| C3 | C2 | C5 | H8 | 64.6° | 60.0° |
| C3 | C2 | C5 | H9 | 175.4° | 180.0° |
| C4 | C2 | C3 | H1 | 65.0° | 60.0° |
| C4 | C2 | C3 | H2 | 55.0° | 60.0° |
| C4 | C2 | C3 | H3 | 175.0° | 180.0° |
| C2 | C4 | H4 | H5 | 120.0° | 120.0° |
| C2 | C4 | H4 | H6 | 120.0° | 120.0° |
| C2 | C4 | H5 | H6 | 120.0° | 119.9° |
| C4 | C2 | C5 | H7 | 63.1° | 180.0° |
| C4 | C2 | C5 | H8 | 176.9° | 60.1° |
| C4 | C2 | C5 | H9 | 57.0° | 60.0° |
| C5 | C2 | C3 | H1 | 53.8° | 180.0° |
| C5 | C2 | C3 | H2 | 173.8° | 60.0° |
| C5 | C2 | C3 | H3 | 66.3° | 60.0° |
| C5 | C2 | C4 | H4 | 58.0° | 60.0° |
| C5 | C2 | C4 | H5 | 62.0° | 60.0° |
| C5 | C2 | C4 | H6 | 178.0° | 180.0° |
| C2 | C5 | H7 | H8 | 120.0° | 120.0° |
| C2 | C5 | H7 | H9 | 120.0° | 120.0° |
| C2 | C5 | H8 | H9 | 120.0° | 120.0° |
| H1 | C3 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | H5 | H6 | 120.0° | 120.0° |
| H7 | C5 | H8 | H9 | 120.0° | 120.0° |
| C6 | N1 | H10 | C1 | 180.0° | 179.8° |
| N1 | C6 | C7 | C8 | 120.8° | 120.0° |
| N1 | C6 | C7 | H11 | 120.2° | 119.9° |
| N1 | C6 | C8 | H11 | 122.4° | 120.0° |
| N1 | C6 | C7 | O3 | 31.9° | 0.1° |
| N1 | C6 | C8 | O4 | 45.3° | 65.1° |
| N1 | C6 | C8 | H12 | 74.6° | 175.0° |
| N1 | C6 | C8 | H13 | 165.1° | 55.0° |
| N1 | C6 | C7 | N2 | 147.4° | 180.0° |
| H10 | N1 | C6 | C7 | 106.7° | 25.1° |
| H10 | N1 | C6 | C8 | 11.6° | 94.9° |
| H10 | N1 | C6 | H11 | 133.8° | 145.1° |
| C7 | C6 | C8 | H11 | 118.6° | 120.0° |
| C6 | C7 | O3 | N2 | 179.3° | 179.9° |
| C7 | C6 | C8 | O4 | 164.3° | 55.0° |
| C7 | C6 | C8 | H12 | 44.5° | 64.9° |
| C7 | C6 | C8 | H13 | 75.8° | 175.0° |
| C6 | C7 | N2 | C9 | 179.0° | 180.0° |
| C6 | C7 | N2 | H15 | 1.0° | 0.1° |
| C7 | C6 | N1 | C1 | 73.3° | 155.0° |
| C8 | C6 | C7 | O3 | 88.9° | 120.0° |
| C6 | C8 | O4 | H12 | 119.9° | 119.9° |
| C6 | C8 | O4 | H13 | 119.9° | 120.1° |
| C6 | C8 | H12 | H13 | 120.4° | 120.1° |
| C6 | C8 | O4 | H14 | 180.0° | 180.0° |
| C8 | C6 | N1 | C1 | 168.4° | 84.9° |
| C8 | C6 | C7 | N2 | 91.8° | 59.9° |
| H11 | C6 | C7 | O3 | 152.1° | 120.0° |
| H11 | C6 | C8 | O4 | 77.1° | 175.0° |
| H11 | C6 | C8 | H12 | 163.0° | 55.1° |
| H11 | C6 | C8 | H13 | 42.8° | 65.0° |
| H11 | C6 | N1 | C1 | 46.2° | 35.1° |
| H11 | C6 | C7 | N2 | 27.3° | 60.1° |
| O3 | C7 | N2 | C9 | 1.7° | 0.1° |
| O3 | C7 | N2 | H15 | 178.3° | 180.0° |
| O4 | C8 | H12 | H13 | 120.4° | 120.0° |
| H12 | C8 | O4 | H14 | 60.1° | 60.1° |
| H13 | C8 | O4 | H14 | 60.1° | 59.9° |
| C9 | N2 | H15 | C7 | 180.0° | 179.9° |
| N2 | C9 | C10 | C11 | 119.4° | 120.0° |
| N2 | C9 | C10 | H16 | 120.1° | 120.0° |
| N2 | C9 | C11 | H16 | 123.3° | 120.0° |
| N2 | C9 | C10 | O5 | 58.5° | 0.0° |
| N2 | C9 | C11 | C12 | 61.7° | 60.0° |
| N2 | C9 | C11 | C13 | 175.6° | 60.0° |
| N2 | C9 | C11 | H17 | 57.1° | 180.0° |
| N2 | C9 | C10 | N3 | 121.2° | 180.0° |
| H15 | N2 | C9 | C10 | 59.8° | 25.1° |
| H15 | N2 | C9 | C11 | 59.1° | 94.9° |
| H15 | N2 | C9 | H16 | 178.6° | 145.0° |
| C10 | C9 | C11 | H16 | 120.3° | 120.0° |
| C9 | C10 | O5 | N3 | 179.7° | 180.0° |
| C10 | C9 | C11 | C12 | 178.1° | 180.0° |
| C10 | C9 | C11 | C13 | 59.2° | 60.1° |
| C10 | C9 | C11 | H17 | 59.3° | 60.0° |
| C9 | C10 | N3 | C14 | 179.8° | 180.0° |
| C9 | C10 | N3 | H24 | 0.2° | 0.0° |
| C10 | C9 | N2 | C7 | 120.2° | 155.0° |
| C11 | C9 | C10 | O5 | 60.9° | 120.0° |
| C9 | C11 | C12 | C13 | 122.0° | 120.0° |
| C9 | C11 | C12 | H17 | 119.0° | 120.0° |
| C9 | C11 | C13 | H17 | 118.7° | 120.1° |
| C9 | C11 | C12 | H18 | 180.0° | 180.0° |
| C9 | C11 | C12 | H19 | 60.0° | 60.0° |
| C9 | C11 | C12 | H20 | 60.0° | 60.0° |
| C9 | C11 | C13 | H21 | 180.0° | 60.0° |
| C9 | C11 | C13 | H22 | 60.0° | 180.0° |
| C9 | C11 | C13 | H23 | 60.0° | 59.9° |
| C11 | C9 | N2 | C7 | 120.8° | 85.0° |
| C11 | C9 | C10 | N3 | 119.4° | 60.0° |
| H16 | C9 | C10 | O5 | 178.7° | 120.0° |
| H16 | C9 | C11 | C12 | 61.6° | 60.0° |
| H16 | C9 | C11 | C13 | 61.1° | 180.0° |
| H16 | C9 | C11 | H17 | 179.7° | 60.0° |
| H16 | C9 | N2 | C7 | 1.4° | 35.1° |
| H16 | C9 | C10 | N3 | 1.1° | 60.0° |
| O5 | C10 | N3 | C14 | 0.4° | 0.0° |
| O5 | C10 | N3 | H24 | 179.6° | 180.0° |
| C12 | C11 | C13 | H17 | 119.0° | 120.0° |
| C11 | C12 | H18 | H19 | 120.0° | 120.0° |
| C11 | C12 | H18 | H20 | 120.0° | 120.0° |
| C11 | C12 | H19 | H20 | 120.0° | 120.1° |
| C12 | C11 | C13 | H21 | 57.7° | 180.0° |
| C12 | C11 | C13 | H22 | 177.7° | 60.1° |
| C12 | C11 | C13 | H23 | 62.3° | 60.0° |
| C13 | C11 | C12 | H18 | 58.1° | 60.0° |
| C13 | C11 | C12 | H19 | 62.0° | 180.0° |
| C13 | C11 | C12 | H20 | 178.0° | 60.0° |
| C11 | C13 | H21 | H22 | 120.0° | 120.0° |
| C11 | C13 | H21 | H23 | 120.0° | 120.0° |
| C11 | C13 | H22 | H23 | 120.0° | 120.1° |
| H17 | C11 | C12 | H18 | 61.0° | 60.0° |
| H17 | C11 | C12 | H19 | 179.0° | 60.0° |
| H17 | C11 | C12 | H20 | 58.9° | 180.0° |
| H17 | C11 | C13 | H21 | 61.3° | 60.0° |
| H17 | C11 | C13 | H22 | 58.7° | 59.9° |
| H17 | C11 | C13 | H23 | 178.7° | 180.0° |
| H18 | C12 | H19 | H20 | 120.0° | 119.9° |
| H21 | C13 | H22 | H23 | 120.0° | 119.9° |
| C14 | N3 | H24 | C10 | 180.0° | 180.0° |
| N3 | C14 | C15 | C16 | 117.5° | 120.0° |
| N3 | C14 | C15 | H25 | 119.1° | 119.9° |
| N3 | C14 | C16 | H25 | 122.3° | 119.9° |
| N3 | C14 | C15 | O6 | 41.4° | 0.0° |
| N3 | C14 | C16 | C17 | 90.0° | 65.0° |
| N3 | C14 | C16 | H26 | 30.5° | 55.0° |
| N3 | C14 | C16 | H27 | 149.5° | 175.0° |
| N3 | C14 | C15 | N4 | 136.8° | 180.0° |
| H24 | N3 | C14 | C15 | 110.2° | 25.0° |
| H24 | N3 | C14 | C16 | 9.7° | 95.0° |
| H24 | N3 | C14 | H25 | 131.4° | 145.0° |
| C15 | C14 | C16 | H25 | 123.4° | 120.0° |
| C14 | C15 | O6 | N4 | 178.2° | 180.0° |
| C15 | C14 | C16 | C17 | 155.8° | 175.0° |
| C15 | C14 | C16 | H26 | 83.8° | 65.0° |
| C15 | C14 | C16 | H27 | 35.3° | 55.0° |
| C14 | C15 | N4 | C22 | 178.2° | 175.0° |
| C14 | C15 | N4 | H40 | 1.8° | 5.0° |
| C15 | C14 | N3 | C10 | 69.8° | 155.0° |
| C16 | C14 | C15 | O6 | 76.1° | 120.0° |
| C14 | C16 | C17 | H26 | 120.5° | 120.0° |
| C14 | C16 | C17 | H27 | 120.5° | 119.9° |
| C14 | C16 | H26 | H27 | 118.5° | 120.0° |
| C14 | C16 | C17 | C18 | 48.8° | 175.0° |
| C14 | C16 | C17 | C19 | 171.4° | 65.0° |
| C14 | C16 | C17 | H28 | 70.8° | 55.1° |
| C16 | C14 | N3 | C10 | 170.3° | 85.0° |
| C16 | C14 | C15 | N4 | 105.7° | 60.0° |
| H25 | C14 | C15 | O6 | 160.5° | 120.0° |
| H25 | C14 | C16 | C17 | 32.3° | 54.9° |
| H25 | C14 | C16 | H26 | 152.8° | 174.9° |
| H25 | C14 | C16 | H27 | 88.2° | 65.0° |
| H25 | C14 | N3 | C10 | 48.6° | 35.0° |
| H25 | C14 | C15 | N4 | 17.7° | 60.0° |
| O6 | C15 | N4 | C22 | 0.0° | 5.0° |
| O6 | C15 | N4 | H40 | 180.0° | 175.0° |
| C17 | C16 | H26 | H27 | 118.4° | 120.1° |
| C16 | C17 | C18 | C19 | 123.8° | 120.0° |
| C16 | C17 | C18 | H28 | 119.6° | 119.9° |
| C16 | C17 | C19 | H28 | 117.9° | 120.1° |
| C16 | C17 | C18 | H29 | 180.0° | 60.1° |
| C16 | C17 | C18 | H30 | 60.0° | 180.0° |
| C16 | C17 | C18 | H31 | 60.0° | 60.0° |
| C16 | C17 | C19 | H32 | 180.0° | 60.0° |
| C16 | C17 | C19 | H33 | 60.0° | 60.1° |
| C16 | C17 | C19 | H34 | 60.0° | 180.0° |
| H26 | C16 | C17 | C18 | 71.7° | 55.0° |
| H26 | C16 | C17 | C19 | 50.9° | 175.0° |
| H26 | C16 | C17 | H28 | 168.8° | 64.9° |
| H27 | C16 | C17 | C18 | 169.3° | 65.1° |
| H27 | C16 | C17 | C19 | 68.1° | 54.9° |
| H27 | C16 | C17 | H28 | 49.8° | 175.0° |
| C18 | C17 | C19 | H28 | 116.7° | 120.0° |
| C17 | C18 | H29 | H30 | 120.0° | 120.0° |
| C17 | C18 | H29 | H31 | 120.0° | 120.1° |
| C17 | C18 | H30 | H31 | 120.0° | 120.0° |
| C18 | C17 | C19 | H32 | 54.5° | 60.0° |
| C18 | C17 | C19 | H33 | 65.4° | 180.0° |
| C18 | C17 | C19 | H34 | 174.6° | 60.0° |
| C19 | C17 | C18 | H29 | 56.2° | 60.0° |
| C19 | C17 | C18 | H30 | 176.3° | 60.0° |
| C19 | C17 | C18 | H31 | 63.8° | 180.0° |
| C17 | C19 | H32 | H33 | 120.0° | 120.0° |
| C17 | C19 | H32 | H34 | 120.0° | 120.0° |
| C17 | C19 | H33 | H34 | 120.0° | 119.9° |
| H28 | C17 | C18 | H29 | 60.5° | 180.0° |
| H28 | C17 | C18 | H30 | 59.6° | 60.1° |
| H28 | C17 | C18 | H31 | 179.6° | 59.9° |
| H28 | C17 | C19 | H32 | 62.2° | 180.0° |
| H28 | C17 | C19 | H33 | 177.9° | 60.0° |
| H28 | C17 | C19 | H34 | 57.9° | 59.9° |
| H29 | C18 | H30 | H31 | 120.0° | 120.0° |
| H32 | C19 | H33 | H34 | 120.0° | 120.1° |
| O7 | C20 | C21 | H35 | 120.2° | 120.0° |
| O7 | C20 | C21 | H36 | 120.2° | 120.0° |
| O7 | C20 | H35 | H36 | 119.4° | 120.0° |
| O7 | C20 | C21 | H37 | 180.0° | 179.9° |
| O7 | C20 | C21 | H38 | 60.0° | 60.0° |
| O7 | C20 | C21 | H39 | 60.0° | 60.0° |
| C20 | O7 | C30 | C29 | 73.2° | 180.0° |
| C20 | O7 | C30 | O9 | 107.4° | 0.1° |
| C30 | O7 | C20 | C21 | 158.5° | 180.0° |
| C30 | O7 | C20 | H35 | 38.3° | 59.9° |
| C30 | O7 | C20 | H36 | 81.4° | 60.0° |
| O7 | C30 | C29 | C25 | 136.0° | 180.0° |
| O7 | C30 | C29 | O9 | 179.4° | 179.9° |
| O7 | C30 | C29 | H52 | 103.7° | 60.0° |
| O7 | C30 | C29 | H53 | 15.8° | 60.0° |
| C21 | C20 | H35 | H36 | 119.5° | 120.0° |
| C20 | C21 | H37 | H38 | 120.0° | 120.0° |
| C20 | C21 | H37 | H39 | 120.0° | 120.0° |
| C20 | C21 | H38 | H39 | 120.0° | 120.0° |
| H35 | C20 | C21 | H37 | 59.8° | 60.0° |
| H35 | C20 | C21 | H38 | 179.8° | NaN° |
| H35 | C20 | C21 | H39 | 60.2° | 60.0° |
| H36 | C20 | C21 | H37 | 59.8° | 59.9° |
| H36 | C20 | C21 | H38 | 60.2° | 60.0° |
| H36 | C20 | C21 | H39 | 179.8° | 180.0° |
| H37 | C21 | H38 | H39 | 120.0° | 120.0° |
| C22 | N4 | H40 | C15 | 180.0° | 180.0° |
| N4 | C22 | C23 | C25 | 121.6° | 120.0° |
| N4 | C22 | C23 | H41 | 117.4° | 120.0° |
| N4 | C22 | C25 | H41 | 119.3° | 120.0° |
| N4 | C22 | C23 | C24 | 70.6° | 174.3° |
| N4 | C22 | C23 | H42 | 49.5° | 54.2° |
| N4 | C22 | C23 | H43 | 169.4° | 65.7° |
| N4 | C22 | C25 | C29 | 69.8° | 65.0° |
| N4 | C22 | C25 | H45 | 169.9° | 175.0° |
| N4 | C22 | C25 | H46 | 50.6° | 55.0° |
| H40 | N4 | C22 | C23 | 56.1° | 91.3° |
| H40 | N4 | C22 | C25 | 68.6° | 28.7° |
| H40 | N4 | C22 | H41 | 172.7° | 148.7° |
| C23 | C22 | C25 | H41 | 120.7° | 120.0° |
| C22 | C23 | C24 | H42 | 120.0° | 120.0° |
| C22 | C23 | C24 | H43 | 120.0° | 120.0° |
| C22 | C23 | H42 | H43 | 119.9° | 119.9° |
| C22 | C23 | C24 | C28 | 63.8° | 179.1° |
| C22 | C23 | C24 | C26 | 179.1° | 65.9° |
| C22 | C23 | C24 | H44 | 56.7° | 56.6° |
| C23 | C22 | C25 | C29 | 170.2° | 175.0° |
| C23 | C22 | C25 | H45 | 49.9° | 55.0° |
| C23 | C22 | C25 | H46 | 69.4° | 65.0° |
| C23 | C22 | N4 | C15 | 123.9° | 88.7° |
| C25 | C22 | C23 | C24 | 167.8° | 65.7° |
| C25 | C22 | C23 | H42 | 72.2° | 174.2° |
| C25 | C22 | C23 | H43 | 47.8° | 54.3° |
| C22 | C25 | C29 | H45 | 120.3° | 120.0° |
| C22 | C25 | C29 | H46 | 120.3° | 120.0° |
| C22 | C25 | H45 | H46 | 119.1° | 120.0° |
| C22 | C25 | C29 | C30 | 76.6° | 180.0° |
| C22 | C25 | C29 | H52 | 163.1° | 60.0° |
| C22 | C25 | C29 | H53 | 43.7° | 60.0° |
| C25 | C22 | N4 | C15 | 111.4° | 151.3° |
| H41 | C22 | C23 | C24 | 46.9° | 54.3° |
| H41 | C22 | C23 | H42 | 166.9° | 65.8° |
| H41 | C22 | C23 | H43 | 73.2° | 174.3° |
| H41 | C22 | C25 | C29 | 49.5° | 55.0° |
| H41 | C22 | C25 | H45 | 70.8° | 65.0° |
| H41 | C22 | C25 | H46 | 169.8° | 175.0° |
| H41 | C22 | N4 | C15 | 7.3° | 31.3° |
| C24 | C23 | H42 | H43 | 119.9° | 120.0° |
| C23 | C24 | C28 | C26 | 121.5° | 118.7° |
| C23 | C24 | C28 | H44 | 119.9° | 122.5° |
| C23 | C24 | C26 | H44 | 123.5° | 122.5° |
| C23 | C24 | C26 | N5 | 135.9° | 102.5° |
| C23 | C24 | C26 | O8 | 45.8° | 77.6° |
| C23 | C24 | C28 | C27 | 147.5° | 93.9° |
| C23 | C24 | C28 | H50 | 28.3° | 24.1° |
| C23 | C24 | C28 | H51 | 93.2° | 148.0° |
| H42 | C23 | C24 | C28 | 176.2° | 60.9° |
| H42 | C23 | C24 | C26 | 60.9° | 54.1° |
| H42 | C23 | C24 | H44 | 63.4° | 176.6° |
| H43 | C23 | C24 | C28 | 56.3° | 59.1° |
| H43 | C23 | C24 | C26 | 59.1° | 174.1° |
| H43 | C23 | C24 | H44 | 176.7° | 63.4° |
| C28 | C24 | C26 | H44 | 118.1° | 118.8° |
| C28 | C24 | C26 | N5 | 17.5° | 16.3° |
| C28 | C24 | C26 | O8 | 164.1° | 163.7° |
| C24 | C28 | C27 | N5 | 26.2° | 25.4° |
| C24 | C28 | C27 | H50 | 119.3° | 118.1° |
| C24 | C28 | C27 | H51 | 119.3° | 118.1° |
| C24 | C28 | C27 | H48 | 93.2° | 144.4° |
| C24 | C28 | C27 | H49 | 145.6° | 93.6° |
| C24 | C28 | H50 | H51 | 122.1° | 124.0° |
| C24 | C26 | N5 | O8 | 178.4° | 180.0° |
| C24 | C26 | N5 | C27 | 1.1° | 0.4° |
| C24 | C26 | N5 | H47 | 179.0° | 179.5° |
| C26 | C24 | C28 | C27 | 26.0° | 24.8° |
| C26 | C24 | C28 | H50 | 93.2° | 142.8° |
| C26 | C24 | C28 | H51 | 145.3° | 93.3° |
| H44 | C24 | C26 | N5 | 100.6° | 135.0° |
| H44 | C24 | C26 | O8 | 77.7° | 44.9° |
| H44 | C24 | C28 | C27 | 92.5° | 143.6° |
| H44 | C24 | C28 | H50 | 148.2° | 98.4° |
| H44 | C24 | C28 | H51 | 26.7° | 25.5° |
| C29 | C25 | H45 | H46 | 119.1° | 120.0° |
| C25 | C29 | C30 | H52 | 120.3° | 120.0° |
| C25 | C29 | C30 | H53 | 120.3° | 120.0° |
| C25 | C29 | H52 | H53 | 119.1° | 120.1° |
| C25 | C29 | C30 | O9 | 43.3° | 0.0° |
| H45 | C25 | C29 | C30 | 43.7° | 60.0° |
| H45 | C25 | C29 | H52 | 76.6° | 180.0° |
| H45 | C25 | C29 | H53 | 164.0° | 59.9° |
| H46 | C25 | C29 | C30 | 163.1° | 60.0° |
| H46 | C25 | C29 | H52 | 42.8° | 60.0° |
| H46 | C25 | C29 | H53 | 76.6° | 179.9° |
| C26 | N5 | C27 | H47 | 180.0° | 180.0° |
| C26 | N5 | C27 | C28 | 15.4° | 17.0° |
| C26 | N5 | C27 | H48 | 104.0° | 136.1° |
| C26 | N5 | C27 | H49 | 134.8° | 102.0° |
| O8 | C26 | N5 | C27 | 179.4° | 179.6° |
| O8 | C26 | N5 | H47 | 0.6° | 0.4° |
| N5 | C27 | C28 | H48 | 119.4° | 119.0° |
| N5 | C27 | C28 | H49 | 119.4° | 119.0° |
| N5 | C27 | H48 | H49 | 121.8° | 121.9° |
| N5 | C27 | C28 | H50 | 93.1° | 143.5° |
| N5 | C27 | C28 | H51 | 145.4° | 92.7° |
| H47 | N5 | C27 | C28 | 164.6° | 162.9° |
| H47 | N5 | C27 | H48 | 76.0° | 43.9° |
| H47 | N5 | C27 | H49 | 45.2° | 78.0° |
| C28 | C27 | H48 | H49 | 121.8° | 122.0° |
| C27 | C28 | H50 | H51 | 122.1° | 123.8° |
| H48 | C27 | C28 | H50 | 147.5° | 97.5° |
| H48 | C27 | C28 | H51 | 26.0° | 26.3° |
| H49 | C27 | C28 | H50 | 26.3° | 24.5° |
| H49 | C27 | C28 | H51 | 95.2° | 148.3° |
| C30 | C29 | H52 | H53 | 119.2° | 119.9° |
| H52 | C29 | C30 | O9 | 77.0° | 120.0° |
| H53 | C29 | C30 | O9 | 163.6° | 120.1° |
