PRD_900132
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C1 | O1 | sing | 1.43Å | 1.34Å | |
| C1 | O4 | sing | 1.43Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.41Å | |
| C2 | N1 | sing | 1.46Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.48Å | |
| C3 | O2 | sing | 1.43Å | 1.46Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | O3 | sing | 1.43Å | 1.44Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | O4 | sing | 1.43Å | 1.40Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O5 | sing | 1.43Å | 1.37Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | N1 | sing | 1.35Å | 1.45Å | |
| C7 | O6 | doub | 1.21Å | 1.22Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å | |
| O5 | H14 | sing | 0.97Å | 0.95Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | O10 | sing | 1.43Å | 1.41Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.39Å | |
| C10 | O7 | sing | 1.43Å | 1.47Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.47Å | |
| C11 | O8 | sing | 1.43Å | 1.50Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C12 | O9 | sing | 1.43Å | 1.42Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | O10 | sing | 1.43Å | 1.41Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | O11 | sing | 1.43Å | 1.40Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| O9 | H22 | sing | 0.97Å | 0.95Å | |
| O11 | H23 | sing | 0.97Å | 0.95Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C15 | O15 | sing | 1.43Å | 1.48Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.43Å | |
| C16 | O12 | sing | 1.43Å | 1.44Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.47Å | |
| C17 | O13 | sing | 1.43Å | 1.46Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | O14 | sing | 1.43Å | 1.41Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| C19 | O15 | sing | 1.43Å | 1.40Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| O12 | H32 | sing | 0.97Å | 0.95Å | |
| O13 | H33 | sing | 0.97Å | 0.95Å | |
| O14 | H34 | sing | 0.97Å | 0.95Å | |
| O16 | C25 | sing | 1.43Å | 1.50Å | |
| C21 | O16 | sing | 1.43Å | 1.40Å | |
| C21 | C22 | sing | 1.53Å | 1.49Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.46Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| N2 | C22 | sing | 1.46Å | 1.50Å | |
| N2 | H37 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | O17 | sing | 1.43Å | 1.42Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| O17 | H39 | sing | 0.97Å | 0.95Å | |
| C24 | O18 | sing | 1.43Å | 1.43Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| O18 | H41 | sing | 0.97Å | 0.95Å | |
| C25 | C24 | sing | 1.53Å | 1.48Å | |
| C25 | C26 | sing | 1.53Å | 1.49Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | O19 | sing | 1.43Å | 1.40Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | N2 | sing | 1.35Å | 1.48Å | |
| O20 | C27 | doub | 1.21Å | 1.23Å | |
| C28 | C27 | sing | 1.51Å | 1.50Å | |
| C28 | H44 | sing | 1.09Å | 1.10Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C26 | H47 | sing | 1.09Å | 1.10Å | |
| O19 | H48 | sing | 0.97Å | 0.95Å | |
| O3 | C9 | sing | 1.43Å | 1.40Å | |
| O7 | C15 | sing | 1.43Å | 1.38Å | |
| O8 | C21 | sing | 1.43Å | 1.40Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 109.7° | 109.5° |
| C2 | C1 | O4 | 113.9° | 109.4° |
| C2 | C1 | H1 | 106.9° | 109.5° |
| C1 | C2 | C3 | 108.6° | 109.2° |
| C1 | C2 | N1 | 108.2° | 109.5° |
| C1 | C2 | H2 | 109.7° | 109.6° |
| O1 | C1 | O4 | 110.6° | 109.5° |
| O1 | C1 | H1 | 108.7° | 109.5° |
| C1 | O1 | H12 | 109.5° | 114.0° |
| O4 | C1 | H1 | 106.8° | 109.5° |
| C1 | O4 | C5 | 116.0° | 114.1° |
| C3 | C2 | N1 | 110.2° | 109.5° |
| C3 | C2 | H2 | 110.8° | 109.5° |
| C2 | C3 | C4 | 111.5° | 109.0° |
| C2 | C3 | O2 | 109.8° | 109.5° |
| C2 | C3 | H3 | 108.7° | 109.5° |
| N1 | C2 | H2 | 109.4° | 109.6° |
| C2 | N1 | C7 | 122.0° | 120.0° |
| C2 | N1 | H11 | 119.0° | 120.0° |
| C4 | C3 | O2 | 110.6° | 109.5° |
| C4 | C3 | H3 | 107.9° | 109.5° |
| C3 | C4 | C5 | 113.5° | 109.2° |
| C3 | C4 | O3 | 108.9° | 109.5° |
| C3 | C4 | H4 | 108.2° | 109.6° |
| O2 | C3 | H3 | 108.2° | 109.6° |
| C3 | O2 | H13 | 109.5° | 114.0° |
| C5 | C4 | O3 | 109.6° | 109.5° |
| C5 | C4 | H4 | 107.8° | 109.5° |
| C4 | C5 | C6 | 110.8° | 109.5° |
| C4 | C5 | O4 | 114.1° | 109.4° |
| C4 | C5 | H5 | 106.9° | 109.5° |
| O3 | C4 | H4 | 108.7° | 109.6° |
| C4 | O3 | C9 | 110.7° | 114.0° |
| C6 | C5 | O4 | 109.6° | 109.5° |
| C6 | C5 | H5 | 106.9° | 109.4° |
| C5 | C6 | O5 | 117.5° | 109.5° |
| C5 | C6 | H6 | 107.4° | 109.5° |
| C5 | C6 | H7 | 107.4° | 109.4° |
| O4 | C5 | H5 | 108.2° | 109.5° |
| O5 | C6 | H6 | 107.4° | 109.6° |
| O5 | C6 | H7 | 107.4° | 109.5° |
| C6 | O5 | H14 | 109.5° | 114.0° |
| H6 | C6 | H7 | 109.5° | 109.4° |
| C8 | C7 | N1 | 119.3° | 120.0° |
| C8 | C7 | O6 | 120.1° | 120.0° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| N1 | C7 | O6 | 120.6° | 120.0° |
| C7 | N1 | H11 | 119.0° | 120.0° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.4° | 109.4° |
| C10 | C9 | O10 | 111.6° | 109.4° |
| C10 | C9 | H15 | 107.3° | 109.5° |
| C9 | C10 | C11 | 114.2° | 109.1° |
| C9 | C10 | O7 | 109.4° | 109.5° |
| C9 | C10 | H16 | 107.0° | 109.6° |
| C10 | C9 | O3 | 110.0° | 109.4° |
| O10 | C9 | H15 | 108.8° | 109.5° |
| C9 | O10 | C13 | 111.0° | 114.1° |
| O10 | C9 | O3 | 110.1° | 109.5° |
| H15 | C9 | O3 | 108.9° | 109.5° |
| C11 | C10 | O7 | 109.4° | 109.5° |
| C11 | C10 | H16 | 108.8° | 109.5° |
| C10 | C11 | C12 | 113.9° | 109.0° |
| C10 | C11 | O8 | 108.0° | 109.5° |
| C10 | C11 | H17 | 108.2° | 109.5° |
| O7 | C10 | H16 | 107.7° | 109.6° |
| C10 | O7 | C15 | 110.6° | 114.0° |
| C12 | C11 | O8 | 112.3° | 109.5° |
| C12 | C11 | H17 | 107.3° | 109.6° |
| C11 | C12 | C13 | 110.1° | 109.1° |
| C11 | C12 | O9 | 111.2° | 109.5° |
| C11 | C12 | H18 | 108.5° | 109.5° |
| O8 | C11 | H17 | 106.9° | 109.6° |
| C11 | O8 | C21 | 114.5° | 114.0° |
| C13 | C12 | O9 | 109.8° | 109.5° |
| C13 | C12 | H18 | 108.0° | 109.5° |
| C12 | C13 | C14 | 112.1° | 109.5° |
| C12 | C13 | O10 | 110.9° | 109.4° |
| C12 | C13 | H19 | 108.4° | 109.5° |
| O9 | C12 | H18 | 109.1° | 109.6° |
| C12 | O9 | H22 | 109.5° | 114.0° |
| C14 | C13 | O10 | 107.6° | 109.5° |
| C14 | C13 | H19 | 108.2° | 109.4° |
| C13 | C14 | O11 | 116.3° | 109.5° |
| C13 | C14 | H20 | 107.7° | 109.5° |
| C13 | C14 | H21 | 107.8° | 109.5° |
| O10 | C13 | H19 | 109.6° | 109.5° |
| O11 | C14 | H20 | 107.8° | 109.4° |
| O11 | C14 | H21 | 107.7° | 109.5° |
| C14 | O11 | H23 | 109.5° | 114.0° |
| H20 | C14 | H21 | 109.5° | 109.5° |
| C16 | C15 | O15 | 109.4° | 109.4° |
| C16 | C15 | H24 | 108.7° | 109.4° |
| C15 | C16 | C17 | 111.8° | 109.1° |
| C15 | C16 | O12 | 110.6° | 109.5° |
| C15 | C16 | H25 | 107.7° | 109.5° |
| C16 | C15 | O7 | 110.5° | 109.5° |
| O15 | C15 | H24 | 108.9° | 109.5° |
| C15 | O15 | C19 | 109.7° | 114.1° |
| O15 | C15 | O7 | 109.0° | 109.5° |
| H24 | C15 | O7 | 110.3° | 109.5° |
| C17 | C16 | O12 | 109.8° | 109.5° |
| C17 | C16 | H25 | 108.5° | 109.5° |
| C16 | C17 | C18 | 112.7° | 109.0° |
| C16 | C17 | O13 | 108.9° | 109.5° |
| C16 | C17 | H26 | 109.0° | 109.6° |
| O12 | C16 | H25 | 108.3° | 109.6° |
| C16 | O12 | H32 | 109.5° | 113.9° |
| C18 | C17 | O13 | 109.2° | 109.5° |
| C18 | C17 | H26 | 108.4° | 109.6° |
| C17 | C18 | C19 | 111.4° | 109.2° |
| C17 | C18 | O14 | 109.4° | 109.5° |
| C17 | C18 | H27 | 109.0° | 109.5° |
| O13 | C17 | H26 | 108.5° | 109.6° |
| C17 | O13 | H33 | 109.5° | 114.0° |
| C19 | C18 | O14 | 109.0° | 109.6° |
| C19 | C18 | H27 | 108.3° | 109.5° |
| C18 | C19 | C20 | 110.7° | 109.5° |
| C18 | C19 | O15 | 111.9° | 109.4° |
| C18 | C19 | H28 | 107.1° | 109.5° |
| O14 | C18 | H27 | 109.7° | 109.5° |
| C18 | O14 | H34 | 109.5° | 114.0° |
| C20 | C19 | O15 | 111.1° | 109.5° |
| C20 | C19 | H28 | 107.3° | 109.5° |
| C19 | C20 | H29 | 109.5° | 109.5° |
| C19 | C20 | H30 | 109.5° | 109.5° |
| C19 | C20 | H31 | 109.4° | 109.5° |
| O15 | C19 | H28 | 108.5° | 109.5° |
| H29 | C20 | H30 | 109.5° | 109.5° |
| H29 | C20 | H31 | 109.5° | 109.4° |
| H30 | C20 | H31 | 109.5° | 109.5° |
| C25 | O16 | C21 | 113.9° | 114.1° |
| O16 | C25 | C24 | 110.8° | 109.5° |
| O16 | C25 | C26 | 110.1° | 109.5° |
| O16 | C25 | H42 | 107.3° | 109.5° |
| O16 | C21 | C22 | 110.2° | 109.5° |
| O16 | C21 | H35 | 109.2° | 109.5° |
| O16 | C21 | O8 | 111.0° | 109.5° |
| C22 | C21 | H35 | 108.0° | 109.5° |
| C21 | C22 | C23 | 113.1° | 109.1° |
| C21 | C22 | H36 | 108.4° | 109.5° |
| C21 | C22 | N2 | 109.2° | 109.5° |
| C22 | C21 | O8 | 109.2° | 109.5° |
| H35 | C21 | O8 | 109.2° | 109.5° |
| C23 | C22 | H36 | 108.8° | 109.5° |
| C23 | C22 | N2 | 108.9° | 109.5° |
| C22 | C23 | C24 | 111.6° | 109.1° |
| C22 | C23 | O17 | 111.6° | 109.5° |
| C22 | C23 | H38 | 107.3° | 109.6° |
| H36 | C22 | N2 | 108.3° | 109.6° |
| C22 | N2 | H37 | 119.7° | 120.1° |
| C22 | N2 | C27 | 120.6° | 120.0° |
| H37 | N2 | C27 | 119.7° | 120.0° |
| C24 | C23 | O17 | 111.7° | 109.6° |
| C24 | C23 | H38 | 106.4° | 109.5° |
| C23 | C24 | O18 | 109.8° | 109.5° |
| C23 | C24 | H40 | 107.4° | 109.5° |
| C23 | C24 | C25 | 112.3° | 109.2° |
| O17 | C23 | H38 | 107.8° | 109.6° |
| C23 | O17 | H39 | 109.5° | 114.0° |
| O18 | C24 | H40 | 108.8° | 109.5° |
| C24 | O18 | H41 | 109.5° | 114.0° |
| O18 | C24 | C25 | 110.4° | 109.5° |
| H40 | C24 | C25 | 108.0° | 109.6° |
| C24 | C25 | C26 | 113.5° | 109.5° |
| C24 | C25 | H42 | 107.5° | 109.4° |
| C26 | C25 | H42 | 107.4° | 109.5° |
| C25 | C26 | O19 | 115.9° | 109.5° |
| C25 | C26 | H43 | 107.9° | 109.5° |
| C25 | C26 | H47 | 107.8° | 109.5° |
| O19 | C26 | H43 | 107.8° | 109.4° |
| O19 | C26 | H47 | 107.8° | 109.5° |
| C26 | O19 | H48 | 109.5° | 114.0° |
| H43 | C26 | H47 | 109.5° | 109.5° |
| N2 | C27 | O20 | 121.5° | 120.0° |
| N2 | C27 | C28 | 118.7° | 120.0° |
| O20 | C27 | C28 | 119.7° | 120.0° |
| C27 | C28 | H44 | 109.5° | 109.5° |
| C27 | C28 | H45 | 109.5° | 109.5° |
| C27 | C28 | H46 | 109.5° | 109.5° |
| H44 | C28 | H45 | 109.5° | 109.4° |
| H44 | C28 | H46 | 109.4° | 109.5° |
| H45 | C28 | H46 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O4 | 126.5° | 119.9° |
| C2 | C1 | O1 | H1 | 116.5° | 120.0° |
| C2 | C1 | O4 | H1 | 117.8° | 120.0° |
| C1 | C2 | C3 | N1 | 118.3° | 119.9° |
| C1 | C2 | C3 | H2 | 120.5° | 119.9° |
| C1 | C2 | N1 | H2 | 119.5° | 120.2° |
| C1 | C2 | C3 | C4 | 67.0° | 57.0° |
| C1 | C2 | C3 | O2 | 170.0° | 176.9° |
| C1 | C2 | C3 | H3 | 51.8° | 62.8° |
| C2 | C1 | O4 | C5 | 15.0° | 61.1° |
| C1 | C2 | N1 | C7 | 90.1° | 85.0° |
| C1 | C2 | N1 | H11 | 89.9° | 95.0° |
| C2 | C1 | O1 | H12 | 180.0° | 180.0° |
| O1 | C1 | O4 | H1 | 118.2° | 120.1° |
| O1 | C1 | C2 | C3 | 165.5° | 177.6° |
| O1 | C1 | C2 | N1 | 75.0° | 62.5° |
| O1 | C1 | C2 | H2 | 44.3° | 57.7° |
| O1 | C1 | O4 | C5 | 109.1° | 178.9° |
| O4 | C1 | C2 | C3 | 40.9° | 57.6° |
| O4 | C1 | C2 | N1 | 160.5° | 177.5° |
| O4 | C1 | C2 | H2 | 80.3° | 62.3° |
| C1 | O4 | C5 | C4 | 45.2° | 61.1° |
| C1 | O4 | C5 | C6 | 79.7° | 178.8° |
| C1 | O4 | C5 | H5 | 164.0° | 58.8° |
| O4 | C1 | O1 | H12 | 53.5° | 60.1° |
| H1 | C1 | C2 | C3 | 76.8° | 62.4° |
| H1 | C1 | C2 | N1 | 42.7° | 57.5° |
| H1 | C1 | C2 | H2 | 162.0° | 177.7° |
| H1 | C1 | O4 | C5 | 132.7° | 58.8° |
| H1 | C1 | O1 | H12 | 63.5° | 60.0° |
| C3 | C2 | N1 | H2 | 122.0° | 120.1° |
| C2 | C3 | C4 | O2 | 122.5° | 119.9° |
| C2 | C3 | C4 | H3 | 119.4° | 119.8° |
| C2 | C3 | O2 | H3 | 118.6° | 120.2° |
| C2 | C3 | C4 | C5 | 36.9° | 57.0° |
| C2 | C3 | C4 | O3 | 159.2° | 176.9° |
| C2 | C3 | C4 | H4 | 82.8° | 62.9° |
| C3 | C2 | N1 | C7 | 151.3° | 155.3° |
| C3 | C2 | N1 | H11 | 28.7° | 24.7° |
| C2 | C3 | O2 | H13 | 180.0° | 60.0° |
| N1 | C2 | C3 | C4 | 174.6° | 176.9° |
| N1 | C2 | C3 | O2 | 51.7° | 63.2° |
| N1 | C2 | C3 | H3 | 66.5° | 57.1° |
| C2 | N1 | C7 | C8 | 179.7° | 180.0° |
| C2 | N1 | C7 | H11 | 180.0° | 180.0° |
| C2 | N1 | C7 | O6 | 0.6° | 0.0° |
| H2 | C2 | C3 | C4 | 53.5° | 62.9° |
| H2 | C2 | C3 | O2 | 69.5° | 56.9° |
| H2 | C2 | C3 | H3 | 172.3° | 177.2° |
| H2 | C2 | N1 | C7 | 29.4° | 35.2° |
| H2 | C2 | N1 | H11 | 150.6° | 144.8° |
| C4 | C3 | O2 | H3 | 118.0° | 120.2° |
| C3 | C4 | C5 | O3 | 122.0° | 119.9° |
| C3 | C4 | C5 | H4 | 119.9° | 119.9° |
| C3 | C4 | O3 | H4 | 117.7° | 120.2° |
| C3 | C4 | C5 | C6 | 104.6° | 177.6° |
| C3 | C4 | C5 | O4 | 19.6° | 57.6° |
| C3 | C4 | C5 | H5 | 139.2° | 62.4° |
| C4 | C3 | O2 | H13 | 56.5° | 179.5° |
| C3 | C4 | O3 | C9 | 122.1° | 134.7° |
| O2 | C3 | C4 | C5 | 159.4° | 176.8° |
| O2 | C3 | C4 | O3 | 78.3° | 63.3° |
| O2 | C3 | C4 | H4 | 39.7° | 57.0° |
| H3 | C3 | C4 | C5 | 82.5° | 62.9° |
| H3 | C3 | C4 | O3 | 39.8° | 57.0° |
| H3 | C3 | C4 | H4 | 157.8° | 177.3° |
| H3 | C3 | O2 | H13 | 61.4° | 60.2° |
| C5 | C4 | O3 | H4 | 117.6° | 120.1° |
| C4 | C5 | C6 | O4 | 126.8° | 120.0° |
| C4 | C5 | C6 | H5 | 116.1° | 120.0° |
| C4 | C5 | O4 | H5 | 118.8° | 120.0° |
| C4 | C5 | C6 | O5 | 64.1° | 174.1° |
| C4 | C5 | C6 | H6 | 57.0° | 54.0° |
| C4 | C5 | C6 | H7 | 174.7° | 66.0° |
| C5 | C4 | O3 | C9 | 113.2° | 105.6° |
| O3 | C4 | C5 | C6 | 133.4° | 62.5° |
| O3 | C4 | C5 | O4 | 102.3° | 177.5° |
| O3 | C4 | C5 | H5 | 17.2° | 57.5° |
| C4 | O3 | C9 | C10 | 173.2° | 169.6° |
| C4 | O3 | C9 | O10 | 49.8° | 70.5° |
| C4 | O3 | C9 | H15 | 69.5° | 49.6° |
| H4 | C4 | C5 | C6 | 15.3° | 57.7° |
| H4 | C4 | C5 | O4 | 139.5° | 62.3° |
| H4 | C4 | C5 | H5 | 100.9° | 177.7° |
| H4 | C4 | O3 | C9 | 4.4° | 14.4° |
| C6 | C5 | O4 | H5 | 116.3° | 120.0° |
| C5 | C6 | O5 | H6 | 121.2° | 120.0° |
| C5 | C6 | O5 | H7 | 121.2° | 119.9° |
| C5 | C6 | H6 | H7 | 116.3° | 119.9° |
| C5 | C6 | O5 | H14 | 180.0° | 180.0° |
| O4 | C5 | C6 | O5 | 169.1° | 65.9° |
| O4 | C5 | C6 | H6 | 69.7° | 174.0° |
| O4 | C5 | C6 | H7 | 47.9° | 54.0° |
| H5 | C5 | C6 | O5 | 52.0° | 54.1° |
| H5 | C5 | C6 | H6 | 173.2° | 66.1° |
| H5 | C5 | C6 | H7 | 69.2° | 174.0° |
| O5 | C6 | H6 | H7 | 116.4° | 120.1° |
| H6 | C6 | O5 | H14 | 58.8° | 60.0° |
| H7 | C6 | O5 | H14 | 58.9° | 60.1° |
| C8 | C7 | N1 | O6 | 179.8° | 180.0° |
| C7 | C8 | H8 | H9 | 120.0° | 120.0° |
| C7 | C8 | H8 | H10 | 120.0° | 120.1° |
| C7 | C8 | H9 | H10 | 120.0° | 120.0° |
| C8 | C7 | N1 | H11 | 0.3° | 0.0° |
| N1 | C7 | C8 | H8 | 179.7° | 0.0° |
| N1 | C7 | C8 | H9 | 59.7° | 120.0° |
| N1 | C7 | C8 | H10 | 60.2° | 120.1° |
| O6 | C7 | C8 | H8 | 0.0° | 179.9° |
| O6 | C7 | C8 | H9 | 120.0° | 60.0° |
| O6 | C7 | C8 | H10 | 120.0° | 60.0° |
| O6 | C7 | N1 | H11 | 179.4° | 180.0° |
| H8 | C8 | H9 | H10 | 120.0° | 120.1° |
| C10 | C9 | O10 | H15 | 118.2° | 120.0° |
| C10 | C9 | O10 | O3 | 122.4° | 119.9° |
| C10 | C9 | H15 | O3 | 119.0° | 120.0° |
| C9 | C10 | C11 | O7 | 123.0° | 119.8° |
| C9 | C10 | C11 | H16 | 119.5° | 119.9° |
| C9 | C10 | O7 | H16 | 116.0° | 120.2° |
| C9 | C10 | C11 | C12 | 44.8° | 57.0° |
| C9 | C10 | C11 | O8 | 170.3° | 176.9° |
| C9 | C10 | C11 | H17 | 74.3° | 62.9° |
| C10 | C9 | O10 | C13 | 55.4° | 61.2° |
| C9 | C10 | O7 | C15 | 120.2° | 142.9° |
| O10 | C9 | H15 | O3 | 120.1° | 120.1° |
| O10 | C9 | C10 | C11 | 47.4° | 57.7° |
| O10 | C9 | C10 | O7 | 170.5° | 177.5° |
| O10 | C9 | C10 | H16 | 73.1° | 62.3° |
| C9 | O10 | C13 | C12 | 61.9° | 61.2° |
| C9 | O10 | C13 | C14 | 175.2° | 178.8° |
| C9 | O10 | C13 | H19 | 57.7° | 58.8° |
| H15 | C9 | C10 | C11 | 71.7° | 62.4° |
| H15 | C9 | C10 | O7 | 51.4° | 57.5° |
| H15 | C9 | C10 | H16 | 167.8° | 177.7° |
| H15 | C9 | O10 | C13 | 62.8° | 58.8° |
| C11 | C10 | O7 | H16 | 118.1° | 120.2° |
| C10 | C11 | C12 | O8 | 123.2° | 119.8° |
| C10 | C11 | C12 | H17 | 119.7° | 119.9° |
| C10 | C11 | O8 | H17 | 116.2° | 120.2° |
| C10 | C11 | C12 | C13 | 49.4° | 57.0° |
| C10 | C11 | C12 | O9 | 72.5° | 62.9° |
| C10 | C11 | C12 | H18 | 167.4° | 176.9° |
| C11 | C10 | C9 | O3 | 170.0° | 177.6° |
| C11 | C10 | O7 | C15 | 113.9° | 97.5° |
| C10 | C11 | O8 | C21 | 173.5° | 160.0° |
| O7 | C10 | C11 | C12 | 167.9° | 176.9° |
| O7 | C10 | C11 | O8 | 66.7° | 63.3° |
| O7 | C10 | C11 | H17 | 48.7° | 56.9° |
| C10 | O7 | C15 | C16 | 164.9° | 176.0° |
| C10 | O7 | C15 | O15 | 74.8° | 64.1° |
| C10 | O7 | C15 | H24 | 44.7° | 56.0° |
| O7 | C10 | C9 | O3 | 67.0° | 62.6° |
| H16 | C10 | C11 | C12 | 74.7° | 62.9° |
| H16 | C10 | C11 | O8 | 50.8° | 56.9° |
| H16 | C10 | C11 | H17 | 166.2° | 177.1° |
| H16 | C10 | C9 | O3 | 49.5° | 57.7° |
| H16 | C10 | O7 | C15 | 4.2° | 22.7° |
| C12 | C11 | O8 | H17 | 117.3° | 120.3° |
| C11 | C12 | C13 | O9 | 122.8° | 119.9° |
| C11 | C12 | C13 | H18 | 118.3° | 119.9° |
| C11 | C12 | O9 | H18 | 119.6° | 120.2° |
| C11 | C12 | C13 | C14 | 177.7° | 177.6° |
| C11 | C12 | C13 | O10 | 57.5° | 57.6° |
| C11 | C12 | C13 | H19 | 62.9° | 62.4° |
| C11 | C12 | O9 | H22 | 180.0° | 180.0° |
| C12 | C11 | O8 | C21 | 60.0° | 80.5° |
| O8 | C11 | C12 | C13 | 172.6° | 176.8° |
| O8 | C11 | C12 | O9 | 50.7° | 56.9° |
| O8 | C11 | C12 | H18 | 69.3° | 63.3° |
| C11 | O8 | C21 | O16 | 65.9° | 64.6° |
| C11 | O8 | C21 | C22 | 172.4° | 175.4° |
| C11 | O8 | C21 | H35 | 54.6° | 55.4° |
| H17 | C11 | C12 | C13 | 70.3° | 62.9° |
| H17 | C11 | C12 | O9 | 167.8° | 177.2° |
| H17 | C11 | C12 | H18 | 47.8° | 57.0° |
| H17 | C11 | O8 | C21 | 57.3° | 39.8° |
| C13 | C12 | O9 | H18 | 118.2° | 120.2° |
| C12 | C13 | C14 | O10 | 122.1° | 119.9° |
| C12 | C13 | C14 | H19 | 119.5° | 120.0° |
| C12 | C13 | O10 | H19 | 119.6° | 120.0° |
| C12 | C13 | C14 | O11 | 166.6° | 175.0° |
| C12 | C13 | C14 | H20 | 45.6° | 55.0° |
| C12 | C13 | C14 | H21 | 72.4° | 65.0° |
| C13 | C12 | O9 | H22 | 57.9° | 60.3° |
| O9 | C12 | C13 | C14 | 54.9° | 57.7° |
| O9 | C12 | C13 | O10 | 65.3° | 62.3° |
| O9 | C12 | C13 | H19 | 174.3° | 177.7° |
| H18 | C12 | C13 | C14 | 64.0° | 62.5° |
| H18 | C12 | C13 | O10 | 175.8° | 177.5° |
| H18 | C12 | C13 | H19 | 55.4° | 57.5° |
| H18 | C12 | O9 | H22 | 60.3° | 59.8° |
| C14 | C13 | O10 | H19 | 117.5° | 120.0° |
| C13 | C14 | O11 | H20 | 121.0° | 120.0° |
| C13 | C14 | O11 | H21 | 121.0° | 120.0° |
| C13 | C14 | H20 | H21 | 116.9° | 120.0° |
| C13 | C14 | O11 | H23 | 180.0° | 179.9° |
| O10 | C13 | C14 | O11 | 71.2° | 65.1° |
| O10 | C13 | C14 | H20 | 167.8° | 175.0° |
| O10 | C13 | C14 | H21 | 49.8° | 54.9° |
| C13 | O10 | C9 | O3 | 177.8° | 178.9° |
| H19 | C13 | C14 | O11 | 47.2° | 55.0° |
| H19 | C13 | C14 | H20 | 73.8° | 65.0° |
| H19 | C13 | C14 | H21 | 168.2° | 175.0° |
| O11 | C14 | H20 | H21 | 116.9° | 120.0° |
| H20 | C14 | O11 | H23 | 59.0° | 60.0° |
| H21 | C14 | O11 | H23 | 59.0° | 59.9° |
| C16 | C15 | O15 | H24 | 118.7° | 119.9° |
| C16 | C15 | O15 | O7 | 120.9° | 120.0° |
| C16 | C15 | H24 | O7 | 121.2° | 120.0° |
| C15 | C16 | C17 | O12 | 123.2° | 119.9° |
| C15 | C16 | C17 | H25 | 118.6° | 119.9° |
| C15 | C16 | O12 | H25 | 117.8° | 120.2° |
| C15 | C16 | C17 | C18 | 52.4° | 57.0° |
| C15 | C16 | C17 | O13 | 173.8° | 176.9° |
| C15 | C16 | C17 | H26 | 68.0° | 62.9° |
| C16 | C15 | O15 | C19 | 60.8° | 61.2° |
| C15 | C16 | O12 | H32 | 180.0° | 67.2° |
| O15 | C15 | H24 | O7 | 119.6° | 120.1° |
| O15 | C15 | C16 | C17 | 57.4° | 57.6° |
| O15 | C15 | C16 | O12 | 179.9° | 177.5° |
| O15 | C15 | C16 | H25 | 61.7° | 62.3° |
| C15 | O15 | C19 | C18 | 59.0° | 61.2° |
| C15 | O15 | C19 | C20 | 176.7° | 178.8° |
| C15 | O15 | C19 | H28 | 59.0° | 58.8° |
| H24 | C15 | C16 | C17 | 176.2° | 177.6° |
| H24 | C15 | C16 | O12 | 61.0° | 62.5° |
| H24 | C15 | C16 | H25 | 57.1° | 57.7° |
| H24 | C15 | O15 | C19 | 179.4° | 178.9° |
| C17 | C16 | O12 | H25 | 118.3° | 120.2° |
| C16 | C17 | C18 | O13 | 121.2° | 119.9° |
| C16 | C17 | C18 | H26 | 120.7° | 119.9° |
| C16 | C17 | O13 | H26 | 118.5° | 120.2° |
| C16 | C17 | C18 | C19 | 49.1° | 57.0° |
| C16 | C17 | C18 | O14 | 71.5° | 62.9° |
| C16 | C17 | C18 | H27 | 168.5° | 176.9° |
| C17 | C16 | O12 | H32 | 56.1° | 173.1° |
| C16 | C17 | O13 | H33 | 180.0° | 60.0° |
| C17 | C16 | C15 | O7 | 62.7° | 62.4° |
| O12 | C16 | C17 | C18 | 175.6° | 176.9° |
| O12 | C16 | C17 | O13 | 63.0° | 63.3° |
| O12 | C16 | C17 | H26 | 55.2° | 57.0° |
| O12 | C16 | C15 | O7 | 60.1° | 57.5° |
| H25 | C16 | C17 | C18 | 66.2° | 62.9° |
| H25 | C16 | C17 | O13 | 55.2° | 57.0° |
| H25 | C16 | C17 | H26 | 173.4° | 177.2° |
| H25 | C16 | O12 | H32 | 62.2° | 52.9° |
| H25 | C16 | C15 | O7 | 178.2° | 177.7° |
| C18 | C17 | O13 | H26 | 118.0° | 120.2° |
| C17 | C18 | C19 | O14 | 120.8° | 119.9° |
| C17 | C18 | C19 | H27 | 119.8° | 119.9° |
| C17 | C18 | O14 | H27 | 119.5° | 120.1° |
| C17 | C18 | C19 | C20 | 177.6° | 177.6° |
| C17 | C18 | C19 | O15 | 53.1° | 57.6° |
| C17 | C18 | C19 | H28 | 65.7° | 62.3° |
| C18 | C17 | O13 | H33 | 56.5° | 179.6° |
| C17 | C18 | O14 | H34 | 180.0° | 180.0° |
| O13 | C17 | C18 | C19 | 170.3° | 176.9° |
| O13 | C17 | C18 | O14 | 49.7° | 56.9° |
| O13 | C17 | C18 | H27 | 70.3° | 63.2° |
| H26 | C17 | C18 | C19 | 71.7° | 62.9° |
| H26 | C17 | C18 | O14 | 167.8° | 177.2° |
| H26 | C17 | C18 | H27 | 47.8° | 57.0° |
| H26 | C17 | O13 | H33 | 61.5° | 60.2° |
| C19 | C18 | O14 | H27 | 118.5° | 120.2° |
| C18 | C19 | C20 | O15 | 125.0° | 119.9° |
| C18 | C19 | C20 | H28 | 116.6° | 120.1° |
| C18 | C19 | O15 | H28 | 118.0° | 120.0° |
| C18 | C19 | C20 | H29 | 180.0° | 63.7° |
| C18 | C19 | C20 | H30 | 60.0° | 176.3° |
| C18 | C19 | C20 | H31 | 60.0° | 56.3° |
| C19 | C18 | O14 | H34 | 58.0° | 60.3° |
| O14 | C18 | C19 | C20 | 56.9° | 57.6° |
| O14 | C18 | C19 | O15 | 67.7° | 62.3° |
| O14 | C18 | C19 | H28 | 173.5° | 177.7° |
| H27 | C18 | C19 | C20 | 62.5° | 62.5° |
| H27 | C18 | C19 | O15 | 172.9° | 177.5° |
| H27 | C18 | C19 | H28 | 54.1° | 57.5° |
| H27 | C18 | O14 | H34 | 60.5° | 59.9° |
| C20 | C19 | O15 | H28 | 117.7° | 120.0° |
| C19 | C20 | H29 | H30 | 120.0° | 120.0° |
| C19 | C20 | H29 | H31 | 120.0° | 120.0° |
| C19 | C20 | H30 | H31 | 120.0° | 120.0° |
| O15 | C19 | C20 | H29 | 55.0° | 176.4° |
| O15 | C19 | C20 | H30 | 65.0° | 56.4° |
| O15 | C19 | C20 | H31 | 175.0° | 63.6° |
| C19 | O15 | C15 | O7 | 60.1° | 58.8° |
| H28 | C19 | C20 | H29 | 63.5° | 56.4° |
| H28 | C19 | C20 | H30 | 176.5° | 63.6° |
| H28 | C19 | C20 | H31 | 56.6° | 176.4° |
| H29 | C20 | H30 | H31 | 120.0° | 120.0° |
| C25 | O16 | C21 | C22 | 58.4° | 61.1° |
| C25 | O16 | C21 | H35 | 176.9° | 178.9° |
| O16 | C25 | C24 | C23 | 47.8° | 57.5° |
| O16 | C25 | C24 | O18 | 75.1° | 62.3° |
| O16 | C25 | C24 | H40 | 166.1° | 177.5° |
| O16 | C25 | C24 | C26 | 124.5° | 120.0° |
| O16 | C25 | C24 | H42 | 116.9° | 120.0° |
| O16 | C25 | C26 | H42 | 116.5° | 120.0° |
| O16 | C25 | C26 | O19 | 51.0° | 65.0° |
| O16 | C25 | C26 | H43 | 172.0° | 175.0° |
| O16 | C25 | C26 | H47 | 69.9° | 55.0° |
| C25 | O16 | C21 | O8 | 62.7° | 58.9° |
| O16 | C21 | C22 | H35 | 119.2° | 120.0° |
| O16 | C21 | C22 | O8 | 122.2° | 120.0° |
| O16 | C21 | H35 | O8 | 121.5° | 120.0° |
| O16 | C21 | C22 | C23 | 57.3° | 57.6° |
| O16 | C21 | C22 | H36 | 63.5° | 62.2° |
| O16 | C21 | C22 | N2 | 178.7° | 177.5° |
| C21 | O16 | C25 | C24 | 55.3° | 61.1° |
| C21 | O16 | C25 | C26 | 178.4° | 178.9° |
| C21 | O16 | C25 | H42 | 61.8° | 58.9° |
| C22 | C21 | H35 | O8 | 118.6° | 120.0° |
| C21 | C22 | C23 | H36 | 120.6° | 119.9° |
| C21 | C22 | C23 | N2 | 121.6° | 119.9° |
| C21 | C22 | H36 | N2 | 118.3° | 120.2° |
| C21 | C22 | N2 | H37 | 46.9° | 95.0° |
| C21 | C22 | C23 | C24 | 51.5° | 57.0° |
| C21 | C22 | C23 | O17 | 177.3° | 176.9° |
| C21 | C22 | C23 | H38 | 64.8° | 62.9° |
| C21 | C22 | N2 | C27 | 133.1° | 85.1° |
| H35 | C21 | C22 | C23 | 176.5° | 177.6° |
| H35 | C21 | C22 | H36 | 55.7° | 57.7° |
| H35 | C21 | C22 | N2 | 62.1° | 62.5° |
| C23 | C22 | H36 | N2 | 118.2° | 120.2° |
| C23 | C22 | N2 | H37 | 77.1° | 24.6° |
| C22 | C23 | C24 | O17 | 125.8° | 119.9° |
| C22 | C23 | C24 | H38 | 116.8° | 119.9° |
| C22 | C23 | O17 | H38 | 117.6° | 120.2° |
| C22 | C23 | O17 | H39 | 180.0° | 180.0° |
| C22 | C23 | C24 | O18 | 75.5° | 62.9° |
| C22 | C23 | C24 | H40 | 166.4° | 177.0° |
| C22 | C23 | C24 | C25 | 47.8° | 56.9° |
| C23 | C22 | N2 | C27 | 102.9° | 155.3° |
| C23 | C22 | C21 | O8 | 64.9° | 62.4° |
| H36 | C22 | N2 | H37 | 164.8° | 144.8° |
| H36 | C22 | C23 | C24 | 69.1° | 62.9° |
| H36 | C22 | C23 | O17 | 56.8° | 57.0° |
| H36 | C22 | C23 | H38 | 174.7° | 177.2° |
| H36 | C22 | N2 | C27 | 15.2° | 35.1° |
| H36 | C22 | C21 | O8 | 174.3° | 177.8° |
| C22 | N2 | H37 | C27 | 180.0° | 179.9° |
| N2 | C22 | C23 | C24 | 173.1° | 176.9° |
| N2 | C22 | C23 | O17 | 61.1° | 63.3° |
| N2 | C22 | C23 | H38 | 56.8° | 57.0° |
| C22 | N2 | C27 | O20 | 0.6° | 0.1° |
| C22 | N2 | C27 | C28 | 179.9° | 180.0° |
| N2 | C22 | C21 | O8 | 56.5° | 57.5° |
| H37 | N2 | C27 | O20 | 179.4° | 180.0° |
| H37 | N2 | C27 | C28 | 0.1° | 0.1° |
| C24 | C23 | O17 | H38 | 116.6° | 120.2° |
| C24 | C23 | O17 | H39 | 54.2° | 60.4° |
| C23 | C24 | O18 | H40 | 117.2° | 120.1° |
| C23 | C24 | O18 | C25 | 124.4° | 119.7° |
| C23 | C24 | H40 | C25 | 121.4° | 119.8° |
| C23 | C24 | O18 | H41 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 172.3° | 177.6° |
| C23 | C24 | C25 | H42 | 69.1° | 62.4° |
| O17 | C23 | C24 | O18 | 50.3° | 57.0° |
| O17 | C23 | C24 | H40 | 67.8° | 63.1° |
| O17 | C23 | C24 | C25 | 173.6° | 176.8° |
| H38 | C23 | O17 | H39 | 62.4° | 59.8° |
| H38 | C23 | C24 | O18 | 167.7° | 177.2° |
| H38 | C23 | C24 | H40 | 49.6° | 57.1° |
| H38 | C23 | C24 | C25 | 69.0° | 62.9° |
| O18 | C24 | H40 | C25 | 119.9° | 120.1° |
| O18 | C24 | C25 | C26 | 49.3° | 57.7° |
| O18 | C24 | C25 | H42 | 167.9° | 177.7° |
| H40 | C24 | O18 | H41 | 62.7° | 59.9° |
| H40 | C24 | C25 | C26 | 69.5° | 62.4° |
| H40 | C24 | C25 | H42 | 49.1° | 57.6° |
| H41 | O18 | C24 | C25 | 55.6° | 60.4° |
| C24 | C25 | C26 | H42 | 118.6° | 120.0° |
| C24 | C25 | C26 | O19 | 175.9° | 174.9° |
| C24 | C25 | C26 | H43 | 63.2° | 55.0° |
| C24 | C25 | C26 | H47 | 55.0° | 65.0° |
| C25 | C26 | O19 | H43 | 121.0° | 120.0° |
| C25 | C26 | O19 | H47 | 120.9° | 120.0° |
| C25 | C26 | H43 | H47 | 117.1° | 120.0° |
| C25 | C26 | O19 | H48 | 180.0° | 180.0° |
| H42 | C25 | C26 | O19 | 65.5° | 55.0° |
| H42 | C25 | C26 | H43 | 55.5° | 65.0° |
| H42 | C25 | C26 | H47 | 173.6° | 175.0° |
| O19 | C26 | H43 | H47 | 117.1° | 120.0° |
| H43 | C26 | O19 | H48 | 59.0° | 60.1° |
| N2 | C27 | O20 | C28 | 179.3° | 179.9° |
| N2 | C27 | C28 | H44 | 179.3° | 0.0° |
| N2 | C27 | C28 | H45 | 60.6° | 119.9° |
| N2 | C27 | C28 | H46 | 59.4° | 120.0° |
| O20 | C27 | C28 | H44 | 0.0° | 179.9° |
| O20 | C27 | C28 | H45 | 120.0° | 60.0° |
| O20 | C27 | C28 | H46 | 120.0° | 60.0° |
| C27 | C28 | H44 | H45 | 120.0° | 120.0° |
| C27 | C28 | H44 | H46 | 120.0° | 120.1° |
| C27 | C28 | H45 | H46 | 120.0° | 120.0° |
| H44 | C28 | H45 | H46 | 120.0° | 120.0° |
| H47 | C26 | O19 | H48 | 59.1° | 59.9° |
