PRD_900133
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | O6 | sing | 1.43Å | 1.38Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.46Å | 1.49Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | O2 | sing | 1.43Å | 1.47Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.57Å | |
| C4 | O3 | sing | 1.43Å | 1.39Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | O1 | sing | 1.43Å | 1.46Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O4 | sing | 1.43Å | 1.45Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | O5 | doub | 1.21Å | 1.24Å | |
| C7 | N1 | sing | 1.35Å | 1.38Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| O4 | H12 | sing | 0.97Å | 0.95Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| O6 | H14 | sing | 0.97Å | 0.95Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C9 | O10 | sing | 1.43Å | 1.43Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | O7 | sing | 1.43Å | 1.49Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.57Å | |
| C11 | O8 | sing | 1.43Å | 1.44Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C12 | O9 | sing | 1.43Å | 1.50Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | O10 | sing | 1.43Å | 1.47Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | O11 | sing | 1.43Å | 1.46Å | |
| 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 | 1.53Å | |
| C15 | O15 | sing | 1.43Å | 1.38Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | O12 | sing | 1.43Å | 1.42Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.49Å | |
| C17 | O13 | sing | 1.43Å | 1.44Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | O14 | sing | 1.43Å | 1.46Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | O15 | sing | 1.43Å | 1.44Å | |
| 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 | 1.45Å | |
| C21 | O16 | sing | 1.43Å | 1.44Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| N2 | C22 | sing | 1.47Å | 1.48Å | |
| N2 | H37 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| 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 | 1.45Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| O18 | H41 | sing | 0.97Å | 0.95Å | |
| C25 | C24 | sing | 1.53Å | 1.50Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | O19 | sing | 1.43Å | 1.43Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | N2 | sing | 1.35Å | 1.35Å | |
| O20 | C27 | doub | 1.21Å | 1.21Å | |
| 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 | 1.42Å | |
| O7 | C15 | sing | 1.43Å | 1.44Å | |
| O8 | C21 | sing | 1.43Å | 1.44Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 108.5° | 109.4° |
| C2 | C1 | O6 | 107.6° | 109.5° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C1 | C2 | C3 | 107.6° | 109.2° |
| C1 | C2 | N1 | 110.9° | 109.5° |
| C1 | C2 | H2 | 108.6° | 109.5° |
| O1 | C1 | O6 | 110.2° | 109.5° |
| O1 | C1 | H1 | 110.6° | 109.5° |
| C1 | O1 | C5 | 116.5° | 114.1° |
| O6 | C1 | H1 | 111.2° | 109.5° |
| C1 | O6 | H14 | 109.5° | 114.0° |
| C3 | C2 | N1 | 111.1° | 109.5° |
| C3 | C2 | H2 | 109.0° | 109.6° |
| C2 | C3 | C4 | 112.8° | 109.0° |
| C2 | C3 | O2 | 103.3° | 109.5° |
| C2 | C3 | H3 | 110.6° | 109.5° |
| N1 | C2 | H2 | 109.6° | 109.6° |
| C2 | N1 | C7 | 119.3° | 120.1° |
| C2 | N1 | H13 | 120.4° | 120.0° |
| C4 | C3 | O2 | 107.5° | 109.5° |
| C4 | C3 | H3 | 110.8° | 109.6° |
| C3 | C4 | C5 | 107.7° | 109.1° |
| C3 | C4 | O3 | 106.2° | 109.5° |
| C3 | C4 | H4 | 110.4° | 109.5° |
| O2 | C3 | H3 | 111.6° | 109.7° |
| C3 | O2 | H11 | 109.5° | 114.0° |
| C5 | C4 | O3 | 110.2° | 109.6° |
| C5 | C4 | H4 | 109.8° | 109.5° |
| C4 | C5 | C6 | 113.0° | 109.5° |
| C4 | C5 | O1 | 106.9° | 109.4° |
| C4 | C5 | H5 | 110.1° | 109.5° |
| O3 | C4 | H4 | 112.4° | 109.6° |
| C4 | O3 | C9 | 112.9° | 114.0° |
| C6 | C5 | O1 | 104.4° | 109.5° |
| C6 | C5 | H5 | 110.4° | 109.4° |
| C5 | C6 | O4 | 112.6° | 109.5° |
| C5 | C6 | H6 | 108.7° | 109.6° |
| C5 | C6 | H7 | 108.7° | 109.5° |
| O1 | C5 | H5 | 111.8° | 109.5° |
| O4 | C6 | H6 | 108.7° | 109.5° |
| O4 | C6 | H7 | 108.7° | 109.4° |
| C6 | O4 | H12 | 109.5° | 113.9° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| C8 | C7 | O5 | 121.0° | 119.9° |
| C8 | C7 | N1 | 115.9° | 120.1° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.4° | 109.5° |
| C7 | C8 | H10 | 109.5° | 109.4° |
| O5 | C7 | N1 | 123.1° | 120.0° |
| C7 | N1 | H13 | 120.4° | 120.0° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| C10 | C9 | O10 | 110.8° | 109.4° |
| C10 | C9 | H15 | 108.4° | 109.5° |
| C9 | C10 | C11 | 110.2° | 109.2° |
| C9 | C10 | O7 | 108.7° | 109.5° |
| C9 | C10 | H16 | 109.4° | 109.5° |
| C10 | C9 | O3 | 109.7° | 109.5° |
| O10 | C9 | H15 | 110.0° | 109.4° |
| C9 | O10 | C13 | 109.5° | 114.1° |
| O10 | C9 | O3 | 107.9° | 109.5° |
| H15 | C9 | O3 | 110.1° | 109.5° |
| C11 | C10 | O7 | 108.7° | 109.5° |
| C11 | C10 | H16 | 109.7° | 109.6° |
| C10 | C11 | C12 | 109.1° | 109.0° |
| C10 | C11 | O8 | 107.8° | 109.5° |
| C10 | C11 | H17 | 109.1° | 109.5° |
| O7 | C10 | H16 | 110.2° | 109.5° |
| C10 | O7 | C15 | 114.1° | 114.0° |
| C12 | C11 | O8 | 112.1° | 109.6° |
| C12 | C11 | H17 | 108.5° | 109.5° |
| C11 | C12 | C13 | 109.9° | 109.2° |
| C11 | C12 | O9 | 111.7° | 109.5° |
| C11 | C12 | H18 | 107.8° | 109.5° |
| O8 | C11 | H17 | 110.2° | 109.6° |
| C11 | O8 | C21 | 113.0° | 114.0° |
| C13 | C12 | O9 | 110.1° | 109.5° |
| C13 | C12 | H18 | 108.6° | 109.6° |
| C12 | C13 | C14 | 113.6° | 109.5° |
| C12 | C13 | O10 | 111.6° | 109.4° |
| C12 | C13 | H19 | 108.5° | 109.5° |
| O9 | C12 | H18 | 108.7° | 109.6° |
| C12 | O9 | H22 | 109.5° | 114.0° |
| C14 | C13 | O10 | 105.9° | 109.5° |
| C14 | C13 | H19 | 108.2° | 109.5° |
| C13 | C14 | O11 | 109.6° | 109.4° |
| C13 | C14 | H20 | 109.4° | 109.4° |
| C13 | C14 | H21 | 109.4° | 109.5° |
| O10 | C13 | H19 | 108.9° | 109.5° |
| O11 | C14 | H20 | 109.4° | 109.5° |
| O11 | C14 | H21 | 109.4° | 109.5° |
| C14 | O11 | H23 | 109.5° | 114.0° |
| H20 | C14 | H21 | 109.5° | 109.5° |
| C16 | C15 | O15 | 109.0° | 109.4° |
| C16 | C15 | H24 | 109.2° | 109.5° |
| C15 | C16 | C17 | 109.4° | 109.2° |
| C15 | C16 | O12 | 107.0° | 109.5° |
| C15 | C16 | H25 | 108.3° | 109.5° |
| C16 | C15 | O7 | 104.0° | 109.5° |
| O15 | C15 | H24 | 111.4° | 109.5° |
| C15 | O15 | C19 | 117.3° | 114.1° |
| O15 | C15 | O7 | 112.6° | 109.5° |
| H24 | C15 | O7 | 110.4° | 109.5° |
| C17 | C16 | O12 | 113.8° | 109.5° |
| C17 | C16 | H25 | 108.3° | 109.5° |
| C16 | C17 | C18 | 109.7° | 109.0° |
| C16 | C17 | O13 | 106.2° | 109.6° |
| C16 | C17 | H26 | 110.6° | 109.6° |
| O12 | C16 | H25 | 109.9° | 109.6° |
| C16 | O12 | H32 | 109.5° | 114.0° |
| C18 | C17 | O13 | 106.8° | 109.6° |
| C18 | C17 | H26 | 111.3° | 109.5° |
| C17 | C18 | C19 | 108.3° | 109.2° |
| C17 | C18 | O14 | 109.0° | 109.5° |
| C17 | C18 | H27 | 110.2° | 109.5° |
| O13 | C17 | H26 | 112.1° | 109.6° |
| C17 | O13 | H33 | 109.5° | 114.0° |
| C19 | C18 | O14 | 109.2° | 109.5° |
| C19 | C18 | H27 | 109.6° | 109.5° |
| C18 | C19 | C20 | 115.2° | 109.5° |
| C18 | C19 | O15 | 109.0° | 109.4° |
| C18 | C19 | H28 | 109.2° | 109.5° |
| O14 | C18 | H27 | 110.6° | 109.6° |
| C18 | O14 | H34 | 109.5° | 114.0° |
| C20 | C19 | O15 | 103.7° | 109.5° |
| C20 | C19 | H28 | 109.1° | 109.5° |
| C19 | C20 | H29 | 109.5° | 109.5° |
| C19 | C20 | H30 | 109.5° | 109.5° |
| C19 | C20 | H31 | 109.5° | 109.5° |
| O15 | C19 | H28 | 110.6° | 109.5° |
| H29 | C20 | H30 | 109.5° | 109.5° |
| H29 | C20 | H31 | 109.5° | 109.4° |
| H30 | C20 | H31 | 109.5° | 109.4° |
| C25 | O16 | C21 | 112.6° | 114.1° |
| O16 | C25 | C24 | 111.5° | 109.4° |
| O16 | C25 | C26 | 107.3° | 109.5° |
| O16 | C25 | H42 | 109.5° | 109.5° |
| O16 | C21 | C22 | 111.2° | 109.4° |
| O16 | C21 | H35 | 109.4° | 109.4° |
| O16 | C21 | O8 | 112.0° | 109.5° |
| C22 | C21 | H35 | 108.0° | 109.5° |
| C21 | C22 | C23 | 111.2° | 109.2° |
| C21 | C22 | H36 | 107.9° | 109.6° |
| C21 | C22 | N2 | 111.9° | 109.5° |
| C22 | C21 | O8 | 106.6° | 109.5° |
| H35 | C21 | O8 | 109.5° | 109.5° |
| C23 | C22 | H36 | 107.8° | 109.5° |
| C23 | C22 | N2 | 109.2° | 109.5° |
| C22 | C23 | C24 | 108.6° | 109.0° |
| C22 | C23 | O17 | 108.1° | 109.5° |
| C22 | C23 | H38 | 109.2° | 109.5° |
| H36 | C22 | N2 | 108.7° | 109.5° |
| C22 | N2 | H37 | 118.1° | 120.0° |
| C22 | N2 | C27 | 123.7° | 120.0° |
| H37 | N2 | C27 | 118.2° | 120.0° |
| C24 | C23 | O17 | 110.6° | 109.6° |
| C24 | C23 | H38 | 109.3° | 109.6° |
| C23 | C24 | O18 | 110.2° | 109.6° |
| C23 | C24 | H40 | 108.2° | 109.5° |
| C23 | C24 | C25 | 109.5° | 109.2° |
| O17 | C23 | H38 | 110.9° | 109.6° |
| C23 | O17 | H39 | 109.5° | 114.0° |
| O18 | C24 | H40 | 109.4° | 109.5° |
| C24 | O18 | H41 | 109.5° | 114.1° |
| O18 | C24 | C25 | 110.7° | 109.5° |
| H40 | C24 | C25 | 108.8° | 109.5° |
| C24 | C25 | C26 | 111.1° | 109.5° |
| C24 | C25 | H42 | 108.9° | 109.5° |
| C26 | C25 | H42 | 108.4° | 109.5° |
| C25 | C26 | O19 | 107.9° | 109.5° |
| C25 | C26 | H43 | 109.9° | 109.4° |
| C25 | C26 | H47 | 109.9° | 109.5° |
| O19 | C26 | H43 | 109.9° | 109.4° |
| O19 | C26 | H47 | 109.8° | 109.4° |
| C26 | O19 | H48 | 109.5° | 114.0° |
| H43 | C26 | H47 | 109.5° | 109.5° |
| N2 | C27 | O20 | 120.9° | 120.0° |
| N2 | C27 | C28 | 117.1° | 120.0° |
| O20 | C27 | C28 | 122.0° | 120.0° |
| C27 | C28 | H44 | 109.5° | 109.5° |
| C27 | C28 | H45 | 109.5° | 109.5° |
| C27 | C28 | H46 | 109.5° | 109.4° |
| H44 | C28 | H45 | 109.5° | 109.5° |
| H44 | C28 | H46 | 109.5° | 109.5° |
| H45 | C28 | H46 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O6 | 117.6° | 120.0° |
| C2 | C1 | O1 | H1 | 118.9° | 120.0° |
| C2 | C1 | O6 | H1 | 118.8° | 120.1° |
| C1 | C2 | C3 | N1 | 121.6° | 119.9° |
| C1 | C2 | C3 | H2 | 117.5° | 119.9° |
| C1 | C2 | N1 | H2 | 119.9° | 120.1° |
| C1 | C2 | C3 | C4 | 56.7° | 57.0° |
| C1 | C2 | C3 | O2 | 172.4° | 176.8° |
| C1 | C2 | C3 | H3 | 68.0° | 62.9° |
| C2 | C1 | O1 | C5 | 62.8° | 61.2° |
| C1 | C2 | N1 | C7 | 83.2° | 84.9° |
| C1 | C2 | N1 | H13 | 96.8° | 95.0° |
| C2 | C1 | O6 | H14 | 180.0° | 180.0° |
| O1 | C1 | O6 | H1 | 123.0° | 120.0° |
| O1 | C1 | C2 | C3 | 54.9° | 57.6° |
| O1 | C1 | C2 | N1 | 176.6° | 177.5° |
| O1 | C1 | C2 | H2 | 62.9° | 62.3° |
| C1 | O1 | C5 | C4 | 63.5° | 61.2° |
| C1 | O1 | C5 | C6 | 176.5° | 178.8° |
| C1 | O1 | C5 | H5 | 57.1° | 58.8° |
| O1 | C1 | O6 | H14 | 61.8° | 60.0° |
| O6 | C1 | C2 | C3 | 64.3° | 62.3° |
| O6 | C1 | C2 | N1 | 57.3° | 57.6° |
| O6 | C1 | C2 | H2 | 177.9° | 177.7° |
| O6 | C1 | O1 | C5 | 54.8° | 58.8° |
| H1 | C1 | C2 | C3 | 175.1° | 177.6° |
| H1 | C1 | C2 | N1 | 63.2° | 62.5° |
| H1 | C1 | C2 | H2 | 57.3° | 57.6° |
| H1 | C1 | O1 | C5 | 178.2° | 178.9° |
| H1 | C1 | O6 | H14 | 61.2° | 60.0° |
| C3 | C2 | N1 | H2 | 120.5° | 120.2° |
| C2 | C3 | C4 | O2 | 113.3° | 119.8° |
| C2 | C3 | C4 | H3 | 124.6° | 119.9° |
| C2 | C3 | O2 | H3 | 118.9° | 120.2° |
| C2 | C3 | C4 | C5 | 58.2° | 57.0° |
| C2 | C3 | C4 | O3 | 176.2° | 176.9° |
| C2 | C3 | C4 | H4 | 61.6° | 62.8° |
| C3 | C2 | N1 | C7 | 157.1° | 155.4° |
| C2 | C3 | O2 | H11 | 180.0° | 60.1° |
| C3 | C2 | N1 | H13 | 22.8° | 24.7° |
| N1 | C2 | C3 | C4 | 178.2° | 176.9° |
| N1 | C2 | C3 | O2 | 66.0° | 63.3° |
| N1 | C2 | C3 | H3 | 53.6° | 57.0° |
| C2 | N1 | C7 | C8 | 180.0° | 180.0° |
| C2 | N1 | C7 | O5 | 1.7° | 0.0° |
| C2 | N1 | C7 | H13 | 180.0° | 179.9° |
| H2 | C2 | C3 | C4 | 60.9° | 62.9° |
| H2 | C2 | C3 | O2 | 54.9° | 56.9° |
| H2 | C2 | C3 | H3 | 174.5° | 177.2° |
| H2 | C2 | N1 | C7 | 36.6° | 35.2° |
| H2 | C2 | N1 | H13 | 143.4° | 144.9° |
| C4 | C3 | O2 | H3 | 121.6° | 120.3° |
| C3 | C4 | C5 | O3 | 115.5° | 119.9° |
| C3 | C4 | C5 | H4 | 120.2° | 119.9° |
| C3 | C4 | O3 | H4 | 120.9° | 120.2° |
| C3 | C4 | C5 | C6 | 171.1° | 177.6° |
| C3 | C4 | C5 | O1 | 56.8° | 57.6° |
| C3 | C4 | C5 | H5 | 64.9° | 62.4° |
| C4 | C3 | O2 | H11 | 60.5° | 179.6° |
| C3 | C4 | O3 | C9 | 141.5° | 134.7° |
| O2 | C3 | C4 | C5 | 171.5° | 176.8° |
| O2 | C3 | C4 | O3 | 70.5° | 63.3° |
| O2 | C3 | C4 | H4 | 51.6° | 57.0° |
| H3 | C3 | C4 | C5 | 66.4° | 62.9° |
| H3 | C3 | C4 | O3 | 51.7° | 57.0° |
| H3 | C3 | C4 | H4 | 173.8° | 177.3° |
| H3 | C3 | O2 | H11 | 61.1° | 60.1° |
| C5 | C4 | O3 | H4 | 122.8° | 120.1° |
| C4 | C5 | C6 | O1 | 115.8° | 120.0° |
| C4 | C5 | C6 | H5 | 123.9° | 120.0° |
| C4 | C5 | O1 | H5 | 120.6° | 120.0° |
| C4 | C5 | C6 | O4 | 49.8° | 174.0° |
| C4 | C5 | C6 | H6 | 170.3° | 54.0° |
| C4 | C5 | C6 | H7 | 70.7° | 66.0° |
| C5 | C4 | O3 | C9 | 102.2° | 105.7° |
| O3 | C4 | C5 | C6 | 73.5° | 62.5° |
| O3 | C4 | C5 | O1 | 172.2° | 177.5° |
| O3 | C4 | C5 | H5 | 50.6° | 57.5° |
| C4 | O3 | C9 | C10 | 173.1° | 169.6° |
| C4 | O3 | C9 | O10 | 66.1° | 70.5° |
| C4 | O3 | C9 | H15 | 53.9° | 49.5° |
| H4 | C4 | C5 | C6 | 50.9° | 57.8° |
| H4 | C4 | C5 | O1 | 63.5° | 62.2° |
| H4 | C4 | C5 | H5 | 174.9° | 177.7° |
| H4 | C4 | O3 | C9 | 20.6° | 14.5° |
| C6 | C5 | O1 | H5 | 119.4° | 120.0° |
| C5 | C6 | O4 | H6 | 120.5° | 120.1° |
| C5 | C6 | O4 | H7 | 120.5° | 119.9° |
| C5 | C6 | H6 | H7 | 118.6° | 120.0° |
| C5 | C6 | O4 | H12 | 180.0° | 180.0° |
| O1 | C5 | C6 | O4 | 66.0° | 66.0° |
| O1 | C5 | C6 | H6 | 54.5° | 174.0° |
| O1 | C5 | C6 | H7 | 173.6° | 53.9° |
| H5 | C5 | C6 | O4 | 173.7° | 54.1° |
| H5 | C5 | C6 | H6 | 65.8° | 66.0° |
| H5 | C5 | C6 | H7 | 53.2° | 174.0° |
| O4 | C6 | H6 | H7 | 118.5° | 119.9° |
| H6 | C6 | O4 | H12 | 59.5° | 59.9° |
| H7 | C6 | O4 | H12 | 59.5° | 60.0° |
| C8 | C7 | O5 | N1 | 178.2° | 179.9° |
| C7 | C8 | H8 | H9 | 120.0° | 120.0° |
| C7 | C8 | H8 | H10 | 120.0° | 120.0° |
| C7 | C8 | H9 | H10 | 120.0° | 120.0° |
| C8 | C7 | N1 | H13 | 0.1° | 0.1° |
| O5 | C7 | C8 | H8 | 0.0° | 0.1° |
| O5 | C7 | C8 | H9 | 120.0° | 120.0° |
| O5 | C7 | C8 | H10 | 120.0° | 120.0° |
| O5 | C7 | N1 | H13 | 178.3° | 180.0° |
| N1 | C7 | C8 | H8 | 178.3° | 180.0° |
| N1 | C7 | C8 | H9 | 58.3° | 59.9° |
| N1 | C7 | C8 | H10 | 61.6° | 60.0° |
| H8 | C8 | H9 | H10 | 120.0° | 120.0° |
| C10 | C9 | O10 | H15 | 119.8° | 119.9° |
| C10 | C9 | O10 | O3 | 120.1° | 120.0° |
| C10 | C9 | H15 | O3 | 119.9° | 120.1° |
| C9 | C10 | C11 | O7 | 119.0° | 119.9° |
| C9 | C10 | C11 | H16 | 120.4° | 119.9° |
| C9 | C10 | O7 | H16 | 119.8° | 120.1° |
| C9 | C10 | C11 | C12 | 52.6° | 56.9° |
| C9 | C10 | C11 | O8 | 174.5° | 176.8° |
| C9 | C10 | C11 | H17 | 65.8° | 62.9° |
| C10 | C9 | O10 | C13 | 62.5° | 61.1° |
| C9 | C10 | O7 | C15 | 146.4° | 142.9° |
| O10 | C9 | H15 | O3 | 118.8° | 120.0° |
| O10 | C9 | C10 | C11 | 58.9° | 57.5° |
| O10 | C9 | C10 | O7 | 177.9° | 177.5° |
| O10 | C9 | C10 | H16 | 61.7° | 62.4° |
| C9 | O10 | C13 | C12 | 63.4° | 61.1° |
| C9 | O10 | C13 | C14 | 172.5° | 178.9° |
| C9 | O10 | C13 | H19 | 56.4° | 58.8° |
| H15 | C9 | C10 | C11 | 61.8° | 62.4° |
| H15 | C9 | C10 | O7 | 57.2° | 57.6° |
| H15 | C9 | C10 | H16 | 177.5° | 177.7° |
| H15 | C9 | O10 | C13 | 57.3° | 58.8° |
| C11 | C10 | O7 | H16 | 120.3° | 120.2° |
| C10 | C11 | C12 | O8 | 119.3° | 119.9° |
| C10 | C11 | C12 | H17 | 118.7° | 119.8° |
| C10 | C11 | O8 | H17 | 118.9° | 120.2° |
| C10 | C11 | C12 | C13 | 53.0° | 57.0° |
| C10 | C11 | C12 | O9 | 69.5° | 63.0° |
| C10 | C11 | C12 | H18 | 171.2° | 176.9° |
| C11 | C10 | C9 | O3 | 178.0° | 177.6° |
| C11 | C10 | O7 | C15 | 93.7° | 97.4° |
| C10 | C11 | O8 | C21 | 174.2° | 159.9° |
| O7 | C10 | C11 | C12 | 171.6° | 176.9° |
| O7 | C10 | C11 | O8 | 66.5° | 63.2° |
| O7 | C10 | C11 | H17 | 53.2° | 57.0° |
| C10 | O7 | C15 | C16 | 177.2° | 175.9° |
| C10 | O7 | C15 | O15 | 59.4° | 64.1° |
| C10 | O7 | C15 | H24 | 65.9° | 55.9° |
| O7 | C10 | C9 | O3 | 63.0° | 62.5° |
| H16 | C10 | C11 | C12 | 67.9° | 63.0° |
| H16 | C10 | C11 | O8 | 54.1° | 57.0° |
| H16 | C10 | C11 | H17 | 173.8° | 177.2° |
| H16 | C10 | C9 | O3 | 57.3° | 57.6° |
| H16 | C10 | O7 | C15 | 26.5° | 22.8° |
| C12 | C11 | O8 | H17 | 121.0° | 120.2° |
| C11 | C12 | C13 | O9 | 123.4° | 119.9° |
| C11 | C12 | C13 | H18 | 117.7° | 119.9° |
| C11 | C12 | O9 | H18 | 118.7° | 120.1° |
| C11 | C12 | C13 | C14 | 177.8° | 177.6° |
| C11 | C12 | C13 | O10 | 58.1° | 57.6° |
| C11 | C12 | C13 | H19 | 61.9° | 62.4° |
| C11 | C12 | O9 | H22 | 180.0° | 180.0° |
| C12 | C11 | O8 | C21 | 65.7° | 80.5° |
| O8 | C11 | C12 | C13 | 172.3° | 176.8° |
| O8 | C11 | C12 | O9 | 49.7° | 56.9° |
| O8 | C11 | C12 | H18 | 69.5° | 63.2° |
| C11 | O8 | C21 | O16 | 57.4° | 64.7° |
| C11 | O8 | C21 | C22 | 179.3° | 175.4° |
| C11 | O8 | C21 | H35 | 64.1° | 55.3° |
| H17 | C11 | C12 | C13 | 65.7° | 62.8° |
| H17 | C11 | C12 | O9 | 171.7° | 177.2° |
| H17 | C11 | C12 | H18 | 52.5° | 57.1° |
| H17 | C11 | O8 | C21 | 55.3° | 39.8° |
| C13 | C12 | O9 | H18 | 118.9° | 120.2° |
| C12 | C13 | C14 | O10 | 122.8° | 119.9° |
| C12 | C13 | C14 | H19 | 120.5° | 120.0° |
| C12 | C13 | O10 | H19 | 119.8° | 120.0° |
| C12 | C13 | C14 | O11 | 179.2° | 175.0° |
| C12 | C13 | C14 | H20 | 60.7° | 55.0° |
| C12 | C13 | C14 | H21 | 59.2° | 65.0° |
| C13 | C12 | O9 | H22 | 57.6° | 60.3° |
| O9 | C12 | C13 | C14 | 54.3° | 57.7° |
| O9 | C12 | C13 | O10 | 65.3° | 62.3° |
| O9 | C12 | C13 | H19 | 174.6° | 177.7° |
| H18 | C12 | C13 | C14 | 64.6° | 62.5° |
| H18 | C12 | C13 | O10 | 175.8° | 177.5° |
| H18 | C12 | C13 | H19 | 55.8° | 57.5° |
| H18 | C12 | O9 | H22 | 61.2° | 59.9° |
| C14 | C13 | O10 | H19 | 116.1° | 120.1° |
| C13 | C14 | O11 | H20 | 120.0° | 119.9° |
| C13 | C14 | O11 | H21 | 120.0° | 120.0° |
| C13 | C14 | H20 | H21 | 119.9° | 120.0° |
| C13 | C14 | O11 | H23 | 180.0° | 180.0° |
| O10 | C13 | C14 | O11 | 56.4° | 65.1° |
| O10 | C13 | C14 | H20 | 176.5° | 175.0° |
| O10 | C13 | C14 | H21 | 63.6° | 54.9° |
| C13 | O10 | C9 | O3 | 177.5° | 178.9° |
| H19 | C13 | C14 | O11 | 60.2° | 55.0° |
| H19 | C13 | C14 | H20 | 59.8° | 65.0° |
| H19 | C13 | C14 | H21 | 179.8° | 175.0° |
| O11 | C14 | H20 | H21 | 119.9° | 120.1° |
| H20 | C14 | O11 | H23 | 60.0° | 60.1° |
| H21 | C14 | O11 | H23 | 60.0° | 60.0° |
| C16 | C15 | O15 | H24 | 120.5° | 120.0° |
| C16 | C15 | O15 | O7 | 114.8° | 120.0° |
| C16 | C15 | H24 | O7 | 113.7° | 120.0° |
| C15 | C16 | C17 | O12 | 119.6° | 119.9° |
| C15 | C16 | C17 | H25 | 117.9° | 119.9° |
| C15 | C16 | O12 | H25 | 117.4° | 120.2° |
| C15 | C16 | C17 | C18 | 57.4° | 57.0° |
| C15 | C16 | C17 | O13 | 172.4° | 176.9° |
| C15 | C16 | C17 | H26 | 65.7° | 62.9° |
| C16 | C15 | O15 | C19 | 58.3° | 61.2° |
| C15 | C16 | O12 | H32 | 180.0° | 67.2° |
| O15 | C15 | H24 | O7 | 125.9° | 120.0° |
| O15 | C15 | C16 | C17 | 54.5° | 57.6° |
| O15 | C15 | C16 | O12 | 178.3° | 177.5° |
| O15 | C15 | C16 | H25 | 63.4° | 62.3° |
| C15 | O15 | C19 | C18 | 59.9° | 61.2° |
| C15 | O15 | C19 | C20 | 176.9° | 178.9° |
| C15 | O15 | C19 | H28 | 60.2° | 58.8° |
| H24 | C15 | C16 | C17 | 176.4° | 177.6° |
| H24 | C15 | C16 | O12 | 59.8° | 62.5° |
| H24 | C15 | C16 | H25 | 58.6° | 57.7° |
| H24 | C15 | O15 | C19 | 178.9° | 178.8° |
| C17 | C16 | O12 | H25 | 121.6° | 120.1° |
| C16 | C17 | C18 | O13 | 114.7° | 119.9° |
| C16 | C17 | C18 | H26 | 122.7° | 119.9° |
| C16 | C17 | O13 | H26 | 120.8° | 120.2° |
| C16 | C17 | C18 | C19 | 58.3° | 57.0° |
| C16 | C17 | C18 | O14 | 60.4° | 62.9° |
| C16 | C17 | C18 | H27 | 178.1° | 176.9° |
| C17 | C16 | O12 | H32 | 59.0° | 173.1° |
| C16 | C17 | O13 | H33 | 180.0° | 60.0° |
| C17 | C16 | C15 | O7 | 65.8° | 62.4° |
| O12 | C16 | C17 | C18 | 177.0° | 176.9° |
| O12 | C16 | C17 | O13 | 68.0° | 63.2° |
| O12 | C16 | C17 | H26 | 53.9° | 57.1° |
| O12 | C16 | C15 | O7 | 58.0° | 57.5° |
| H25 | C16 | C17 | C18 | 60.5° | 62.9° |
| H25 | C16 | C17 | O13 | 54.5° | 57.0° |
| H25 | C16 | C17 | H26 | 176.4° | 177.2° |
| H25 | C16 | O12 | H32 | 62.6° | 53.0° |
| H25 | C16 | C15 | O7 | 176.4° | 177.7° |
| C18 | C17 | O13 | H26 | 122.1° | 120.2° |
| C17 | C18 | C19 | O14 | 118.6° | 119.9° |
| C17 | C18 | C19 | H27 | 120.2° | 119.9° |
| C17 | C18 | O14 | H27 | 121.3° | 120.2° |
| C17 | C18 | C19 | C20 | 172.9° | 177.6° |
| C17 | C18 | C19 | O15 | 56.9° | 57.6° |
| C17 | C18 | C19 | H28 | 64.0° | 62.4° |
| C18 | C17 | O13 | H33 | 63.0° | 179.6° |
| C17 | C18 | O14 | H34 | 180.0° | 180.0° |
| O13 | C17 | C18 | C19 | 172.9° | 176.9° |
| O13 | C17 | C18 | O14 | 54.3° | 57.0° |
| O13 | C17 | C18 | H27 | 67.3° | 63.2° |
| H26 | C17 | C18 | C19 | 64.4° | 62.9° |
| H26 | C17 | C18 | O14 | 176.9° | 177.2° |
| H26 | C17 | C18 | H27 | 55.4° | 57.0° |
| H26 | C17 | O13 | H33 | 59.2° | 60.2° |
| C19 | C18 | O14 | H27 | 120.6° | 120.2° |
| C18 | C19 | C20 | O15 | 119.0° | 119.9° |
| C18 | C19 | C20 | H28 | 123.2° | 120.0° |
| C18 | C19 | O15 | H28 | 120.1° | 120.0° |
| C18 | C19 | C20 | H29 | 180.0° | 63.6° |
| C18 | C19 | C20 | H30 | 60.0° | 176.3° |
| C18 | C19 | C20 | H31 | 60.0° | 56.3° |
| C19 | C18 | O14 | H34 | 61.9° | 60.3° |
| O14 | C18 | C19 | C20 | 54.3° | 57.7° |
| O14 | C18 | C19 | O15 | 61.7° | 62.3° |
| O14 | C18 | C19 | H28 | 177.4° | 177.7° |
| H27 | C18 | C19 | C20 | 67.0° | 62.5° |
| H27 | C18 | C19 | O15 | 177.0° | 177.5° |
| H27 | C18 | C19 | H28 | 56.1° | 57.5° |
| H27 | C18 | O14 | H34 | 58.7° | 59.9° |
| C20 | C19 | O15 | H28 | 116.8° | 120.0° |
| C19 | C20 | H29 | H30 | 120.0° | 120.1° |
| C19 | C20 | H29 | H31 | 120.0° | 120.0° |
| C19 | C20 | H30 | H31 | 120.0° | 120.0° |
| O15 | C19 | C20 | H29 | 61.0° | 176.5° |
| O15 | C19 | C20 | H30 | 59.0° | 56.4° |
| O15 | C19 | C20 | H31 | 179.0° | 63.6° |
| C19 | O15 | C15 | O7 | 56.5° | 58.8° |
| H28 | C19 | C20 | H29 | 56.8° | 56.4° |
| H28 | C19 | C20 | H30 | 176.8° | 63.7° |
| H28 | C19 | C20 | H31 | 63.2° | 176.4° |
| H29 | C20 | H30 | H31 | 120.0° | 119.9° |
| C25 | O16 | C21 | C22 | 55.9° | 61.2° |
| C25 | O16 | C21 | H35 | 175.2° | 178.9° |
| O16 | C25 | C24 | C23 | 60.1° | 57.7° |
| O16 | C25 | C24 | O18 | 61.6° | 62.3° |
| O16 | C25 | C24 | H40 | 178.3° | 177.5° |
| O16 | C25 | C24 | C26 | 119.7° | 119.9° |
| O16 | C25 | C24 | H42 | 121.0° | 120.0° |
| O16 | C25 | C26 | H42 | 118.2° | 120.0° |
| O16 | C25 | C26 | O19 | 68.8° | 65.1° |
| O16 | C25 | C26 | H43 | 171.4° | 175.0° |
| O16 | C25 | C26 | H47 | 50.9° | 54.9° |
| C25 | O16 | C21 | O8 | 63.3° | 58.8° |
| O16 | C21 | C22 | H35 | 120.0° | 119.9° |
| O16 | C21 | C22 | O8 | 122.4° | 120.0° |
| O16 | C21 | H35 | O8 | 123.0° | 120.0° |
| O16 | C21 | C22 | C23 | 53.1° | 57.6° |
| O16 | C21 | C22 | H36 | 64.9° | 62.3° |
| O16 | C21 | C22 | N2 | 175.6° | 177.5° |
| C21 | O16 | C25 | C24 | 60.4° | 61.2° |
| C21 | O16 | C25 | C26 | 177.7° | 178.9° |
| C21 | O16 | C25 | H42 | 60.3° | 58.8° |
| C22 | C21 | H35 | O8 | 115.8° | 120.1° |
| C21 | C22 | C23 | H36 | 118.1° | 119.9° |
| C21 | C22 | C23 | N2 | 124.0° | 119.9° |
| C21 | C22 | H36 | N2 | 121.5° | 120.1° |
| C21 | C22 | N2 | H37 | 72.8° | 95.0° |
| C21 | C22 | C23 | C24 | 53.3° | 57.0° |
| C21 | C22 | C23 | O17 | 173.4° | 176.9° |
| C21 | C22 | C23 | H38 | 65.9° | 62.9° |
| C21 | C22 | N2 | C27 | 107.2° | 85.0° |
| H35 | C21 | C22 | C23 | 173.2° | 177.6° |
| H35 | C21 | C22 | H36 | 55.1° | 57.6° |
| H35 | C21 | C22 | N2 | 64.4° | 62.5° |
| C23 | C22 | H36 | N2 | 118.3° | 120.1° |
| C23 | C22 | N2 | H37 | 50.8° | 24.7° |
| C22 | C23 | C24 | O17 | 118.5° | 119.8° |
| C22 | C23 | C24 | H38 | 119.1° | 119.9° |
| C22 | C23 | O17 | H38 | 119.7° | 120.2° |
| C22 | C23 | O17 | H39 | 180.0° | 180.0° |
| C22 | C23 | C24 | O18 | 65.6° | 62.9° |
| C22 | C23 | C24 | H40 | 174.9° | 176.9° |
| C22 | C23 | C24 | C25 | 56.4° | 57.0° |
| C23 | C22 | N2 | C27 | 129.2° | 155.3° |
| C23 | C22 | C21 | O8 | 69.3° | 62.4° |
| H36 | C22 | N2 | H37 | 168.2° | 144.8° |
| H36 | C22 | C23 | C24 | 64.8° | 62.9° |
| H36 | C22 | C23 | O17 | 55.3° | 56.9° |
| H36 | C22 | C23 | H38 | 176.1° | 177.2° |
| H36 | C22 | N2 | C27 | 11.8° | 35.2° |
| H36 | C22 | C21 | O8 | 172.7° | 177.7° |
| C22 | N2 | H37 | C27 | 180.0° | 180.0° |
| N2 | C22 | C23 | C24 | 177.3° | 176.9° |
| N2 | C22 | C23 | O17 | 62.6° | 63.2° |
| N2 | C22 | C23 | H38 | 58.1° | 57.0° |
| C22 | N2 | C27 | O20 | 5.3° | 0.0° |
| C22 | N2 | C27 | C28 | 174.9° | 180.0° |
| N2 | C22 | C21 | O8 | 53.2° | 57.5° |
| H37 | N2 | C27 | O20 | 174.6° | 180.0° |
| H37 | N2 | C27 | C28 | 5.1° | 0.0° |
| C24 | C23 | O17 | H38 | 121.5° | 120.3° |
| C24 | C23 | O17 | H39 | 61.2° | 60.5° |
| C23 | C24 | O18 | H40 | 118.9° | 120.1° |
| C23 | C24 | O18 | C25 | 121.3° | 119.7° |
| C23 | C24 | H40 | C25 | 118.9° | 119.7° |
| C23 | C24 | O18 | H41 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 179.8° | 177.6° |
| C23 | C24 | C25 | H42 | 60.8° | 62.4° |
| O17 | C23 | C24 | O18 | 52.9° | 56.9° |
| O17 | C23 | C24 | H40 | 66.6° | 63.2° |
| O17 | C23 | C24 | C25 | 174.9° | 176.9° |
| H38 | C23 | O17 | H39 | 60.3° | 59.8° |
| H38 | C23 | C24 | O18 | 175.3° | 177.2° |
| H38 | C23 | C24 | H40 | 55.8° | 57.1° |
| H38 | C23 | C24 | C25 | 62.7° | 62.8° |
| O18 | C24 | H40 | C25 | 121.0° | 120.2° |
| O18 | C24 | C25 | C26 | 58.1° | 57.6° |
| O18 | C24 | C25 | H42 | 177.4° | 177.7° |
| H40 | C24 | O18 | H41 | 61.1° | 59.8° |
| H40 | C24 | C25 | C26 | 62.1° | 62.5° |
| H40 | C24 | C25 | H42 | 57.3° | 57.5° |
| H41 | O18 | C24 | C25 | 58.7° | 60.3° |
| C24 | C25 | C26 | H42 | 119.6° | 120.1° |
| C24 | C25 | C26 | O19 | 169.0° | 175.0° |
| C24 | C25 | C26 | H43 | 49.2° | 55.1° |
| C24 | C25 | C26 | H47 | 71.3° | 65.0° |
| C25 | C26 | O19 | H43 | 119.8° | 119.9° |
| C25 | C26 | O19 | H47 | 119.7° | 120.0° |
| C25 | C26 | H43 | H47 | 120.7° | 120.0° |
| C25 | C26 | O19 | H48 | 180.0° | 180.0° |
| H42 | C25 | C26 | O19 | 49.4° | 55.0° |
| H42 | C25 | C26 | H43 | 70.4° | 65.0° |
| H42 | C25 | C26 | H47 | 169.1° | 174.9° |
| O19 | C26 | H43 | H47 | 120.7° | 120.0° |
| H43 | C26 | O19 | H48 | 60.2° | 60.1° |
| N2 | C27 | O20 | C28 | 179.7° | 180.0° |
| N2 | C27 | C28 | H44 | 179.7° | 89.9° |
| N2 | C27 | C28 | H45 | 60.3° | 150.0° |
| N2 | C27 | C28 | H46 | 59.7° | 30.0° |
| O20 | C27 | C28 | H44 | 0.0° | 90.1° |
| O20 | C27 | C28 | H45 | 120.0° | 30.0° |
| O20 | C27 | C28 | H46 | 120.0° | 150.0° |
| C27 | C28 | H44 | H45 | 120.0° | 120.0° |
| C27 | C28 | H44 | H46 | 120.0° | 119.9° |
| C27 | C28 | H45 | H46 | 120.0° | 119.9° |
| H44 | C28 | H45 | H46 | 120.0° | 120.1° |
| H47 | C26 | O19 | H48 | 60.2° | 60.0° |
