PRD_900123
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | O1 | sing | 1.43Å | 1.37Å | |
| C1 | O4 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | O2 | sing | 1.43Å | 1.44Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O3 | sing | 1.43Å | 1.39Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C5 | O4 | sing | 1.43Å | 1.40Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O5 | sing | 1.43Å | 1.41Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | N1 | sing | 1.35Å | 1.42Å | |
| C7 | O6 | doub | 1.21Å | 1.24Å | |
| 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 | |
| O5 | H13 | sing | 0.97Å | 0.95Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C9 | O10 | sing | 1.43Å | 1.44Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | O7 | sing | 1.43Å | 1.40Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.48Å | |
| C11 | O8 | sing | 1.43Å | 1.38Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C12 | O9 | sing | 1.43Å | 1.38Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C13 | O10 | sing | 1.43Å | 1.46Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | O11 | sing | 1.43Å | 1.38Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| O8 | H21 | sing | 0.97Å | 0.95Å | |
| O9 | H22 | sing | 0.97Å | 0.95Å | |
| O11 | H23 | sing | 0.97Å | 0.95Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | O15 | sing | 1.43Å | 1.44Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | O12 | sing | 1.43Å | 1.42Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | O13 | sing | 1.43Å | 1.36Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | O14 | sing | 1.43Å | 1.43Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C19 | O15 | sing | 1.43Å | 1.50Å | |
| 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 | |
| C21 | C22 | sing | 1.53Å | 1.56Å | |
| C21 | O19 | sing | 1.43Å | 1.46Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | O16 | sing | 1.43Å | 1.37Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.50Å | |
| C23 | O17 | sing | 1.43Å | 1.38Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | O18 | sing | 1.43Å | 1.37Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.47Å | |
| C25 | O19 | sing | 1.43Å | 1.45Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| O16 | H43 | sing | 0.97Å | 0.95Å | |
| O17 | H44 | sing | 0.97Å | 0.95Å | |
| O18 | H45 | sing | 0.97Å | 0.95Å | |
| O2 | C9 | sing | 1.43Å | 1.38Å | |
| O3 | C21 | sing | 1.43Å | 1.38Å | |
| O7 | C15 | sing | 1.43Å | 1.42Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 114.5° | 109.5° |
| C2 | C1 | O4 | 113.1° | 109.4° |
| C2 | C1 | H1 | 103.7° | 109.5° |
| C1 | C2 | C3 | 112.4° | 109.2° |
| C1 | C2 | N1 | 118.6° | 109.5° |
| C1 | C2 | H2 | 101.6° | 109.5° |
| O1 | C1 | O4 | 114.0° | 109.5° |
| O1 | C1 | H1 | 105.4° | 109.5° |
| C1 | O1 | H12 | 109.5° | 114.0° |
| O4 | C1 | H1 | 104.9° | 109.5° |
| C1 | O4 | C5 | 118.3° | 114.1° |
| C3 | C2 | N1 | 116.6° | 109.5° |
| C3 | C2 | H2 | 101.7° | 109.5° |
| C2 | C3 | C4 | 118.7° | 109.0° |
| C2 | C3 | O2 | 119.6° | 109.5° |
| C2 | C3 | H3 | 99.8° | 109.5° |
| N1 | C2 | H2 | 102.3° | 109.6° |
| C2 | N1 | C7 | 121.6° | 120.0° |
| C2 | N1 | H11 | 119.2° | 120.0° |
| C4 | C3 | O2 | 112.8° | 109.6° |
| C4 | C3 | H3 | 99.7° | 109.6° |
| C3 | C4 | C5 | 113.9° | 109.2° |
| C3 | C4 | O3 | 109.8° | 109.5° |
| C3 | C4 | H4 | 107.1° | 109.5° |
| O2 | C3 | H3 | 100.4° | 109.6° |
| C3 | O2 | C9 | 121.1° | 114.0° |
| C5 | C4 | O3 | 109.7° | 109.5° |
| C5 | C4 | H4 | 107.1° | 109.6° |
| C4 | C5 | C6 | 115.9° | 109.4° |
| C4 | C5 | O4 | 108.1° | 109.4° |
| C4 | C5 | H5 | 103.8° | 109.5° |
| O3 | C4 | H4 | 109.0° | 109.6° |
| C4 | O3 | C21 | 119.4° | 114.0° |
| C6 | C5 | O4 | 118.1° | 109.5° |
| C6 | C5 | H5 | 104.1° | 109.5° |
| C5 | C6 | O5 | 108.7° | 109.4° |
| C5 | C6 | H6 | 109.7° | 109.5° |
| C5 | C6 | H7 | 109.7° | 109.5° |
| O4 | C5 | H5 | 105.1° | 109.5° |
| O5 | C6 | H6 | 109.7° | 109.5° |
| O5 | C6 | H7 | 109.7° | 109.5° |
| C6 | O5 | H13 | 109.5° | 114.0° |
| H6 | C6 | H7 | 109.4° | 109.5° |
| C8 | C7 | N1 | 120.0° | 120.1° |
| C8 | C7 | O6 | 123.1° | 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 | 116.7° | 119.9° |
| C7 | N1 | H11 | 119.2° | 119.9° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H10 | 109.5° | 109.4° |
| H9 | C8 | H10 | 109.4° | 109.4° |
| C10 | C9 | O10 | 112.2° | 109.4° |
| C10 | C9 | H14 | 107.6° | 109.5° |
| C9 | C10 | C11 | 113.1° | 109.2° |
| C9 | C10 | O7 | 106.3° | 109.5° |
| C9 | C10 | H15 | 107.0° | 109.5° |
| C10 | C9 | O2 | 110.1° | 109.5° |
| O10 | C9 | H14 | 109.0° | 109.5° |
| C9 | O10 | C13 | 117.4° | 114.1° |
| O10 | C9 | O2 | 108.1° | 109.5° |
| H14 | C9 | O2 | 109.9° | 109.5° |
| C11 | C10 | O7 | 113.8° | 109.5° |
| C11 | C10 | H15 | 107.5° | 109.5° |
| C10 | C11 | C12 | 111.2° | 109.0° |
| C10 | C11 | O8 | 109.8° | 109.5° |
| C10 | C11 | H16 | 108.7° | 109.5° |
| O7 | C10 | H15 | 108.9° | 109.6° |
| C10 | O7 | C15 | 113.9° | 114.0° |
| C12 | C11 | O8 | 107.6° | 109.6° |
| C12 | C11 | H16 | 109.0° | 109.6° |
| C11 | C12 | C13 | 114.4° | 109.2° |
| C11 | C12 | O9 | 113.2° | 109.6° |
| C11 | C12 | H17 | 106.8° | 109.5° |
| O8 | C11 | H16 | 110.5° | 109.6° |
| C11 | O8 | H21 | 109.5° | 114.0° |
| C13 | C12 | O9 | 107.7° | 109.6° |
| C13 | C12 | H17 | 106.4° | 109.5° |
| C12 | C13 | C14 | 118.1° | 109.5° |
| C12 | C13 | O10 | 109.4° | 109.4° |
| C12 | C13 | H18 | 103.4° | 109.5° |
| O9 | C12 | H17 | 108.0° | 109.5° |
| C12 | O9 | H22 | 109.5° | 114.0° |
| C14 | C13 | O10 | 116.4° | 109.4° |
| C14 | C13 | H18 | 103.5° | 109.5° |
| C13 | C14 | O11 | 107.9° | 109.4° |
| C13 | C14 | H19 | 109.9° | 109.4° |
| C13 | C14 | H20 | 109.9° | 109.5° |
| O10 | C13 | H18 | 103.9° | 109.5° |
| O11 | C14 | H19 | 109.9° | 109.4° |
| O11 | C14 | H20 | 109.9° | 109.5° |
| C14 | O11 | H23 | 109.5° | 113.9° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| C16 | C15 | O15 | 114.4° | 109.4° |
| C16 | C15 | H24 | 107.3° | 109.5° |
| C15 | C16 | C17 | 114.1° | 109.2° |
| C15 | C16 | O12 | 109.5° | 109.5° |
| C15 | C16 | H25 | 103.1° | 109.6° |
| C16 | C15 | O7 | 105.2° | 109.5° |
| O15 | C15 | H24 | 108.5° | 109.5° |
| C15 | O15 | C19 | 111.8° | 114.0° |
| O15 | C15 | O7 | 112.4° | 109.5° |
| H24 | C15 | O7 | 108.8° | 109.5° |
| C17 | C16 | O12 | 120.2° | 109.5° |
| C17 | C16 | H25 | 103.4° | 109.6° |
| C16 | C17 | C18 | 109.0° | 109.0° |
| C16 | C17 | O13 | 115.6° | 109.5° |
| C16 | C17 | H26 | 104.7° | 109.6° |
| O12 | C16 | H25 | 104.3° | 109.5° |
| C16 | O12 | H32 | 109.5° | 114.0° |
| C18 | C17 | O13 | 115.3° | 109.5° |
| C18 | C17 | H26 | 104.6° | 109.6° |
| C17 | C18 | C19 | 113.9° | 109.1° |
| C17 | C18 | O14 | 105.7° | 109.6° |
| C17 | C18 | H27 | 106.6° | 109.6° |
| O13 | C17 | H26 | 106.5° | 109.6° |
| C17 | O13 | H33 | 109.5° | 114.0° |
| C19 | C18 | O14 | 115.9° | 109.5° |
| C19 | C18 | H27 | 106.7° | 109.5° |
| C18 | C19 | C20 | 122.1° | 109.5° |
| C18 | C19 | O15 | 106.9° | 109.4° |
| C18 | C19 | H28 | 107.4° | 109.5° |
| O14 | C18 | H27 | 107.7° | 109.6° |
| C18 | O14 | H34 | 109.5° | 114.0° |
| C20 | C19 | O15 | 104.8° | 109.4° |
| C20 | C19 | H28 | 107.4° | 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 | 107.6° | 109.5° |
| H29 | C20 | H30 | 109.5° | 109.5° |
| H29 | C20 | H31 | 109.5° | 109.5° |
| H30 | C20 | H31 | 109.5° | 109.4° |
| C22 | C21 | O19 | 111.1° | 109.4° |
| C22 | C21 | H35 | 104.4° | 109.5° |
| C21 | C22 | C23 | 110.6° | 109.2° |
| C21 | C22 | O16 | 119.4° | 109.5° |
| C21 | C22 | H36 | 99.8° | 109.5° |
| C22 | C21 | O3 | 113.6° | 109.5° |
| O19 | C21 | H35 | 105.4° | 109.5° |
| C21 | O19 | C25 | 112.0° | 114.0° |
| O19 | C21 | O3 | 115.0° | 109.5° |
| H35 | C21 | O3 | 106.3° | 109.5° |
| C23 | C22 | O16 | 120.5° | 109.5° |
| C23 | C22 | H36 | 99.9° | 109.5° |
| C22 | C23 | C24 | 108.6° | 109.0° |
| C22 | C23 | O17 | 120.8° | 109.6° |
| C22 | C23 | H37 | 101.6° | 109.5° |
| O16 | C22 | H36 | 101.1° | 109.6° |
| C22 | O16 | H43 | 109.5° | 114.0° |
| C24 | C23 | O17 | 117.7° | 109.5° |
| C24 | C23 | H37 | 101.8° | 109.5° |
| C23 | C24 | C25 | 115.8° | 109.2° |
| C23 | C24 | O18 | 111.0° | 109.5° |
| C23 | C24 | H38 | 103.8° | 109.5° |
| O17 | C23 | H37 | 102.8° | 109.6° |
| C23 | O17 | H44 | 109.5° | 114.0° |
| C25 | C24 | O18 | 115.9° | 109.5° |
| C25 | C24 | H38 | 103.6° | 109.5° |
| C24 | C25 | C26 | 112.4° | 109.5° |
| C24 | C25 | O19 | 108.9° | 109.4° |
| C24 | C25 | H39 | 105.0° | 109.5° |
| O18 | C24 | H38 | 105.1° | 109.5° |
| C24 | O18 | H45 | 109.5° | 114.0° |
| C26 | C25 | O19 | 118.0° | 109.4° |
| C26 | C25 | H39 | 105.6° | 109.5° |
| C25 | C26 | H40 | 109.5° | 109.4° |
| C25 | C26 | H41 | 109.5° | 109.5° |
| C25 | C26 | H42 | 109.5° | 109.4° |
| O19 | C25 | H39 | 105.9° | 109.4° |
| H40 | C26 | H41 | 109.5° | 109.5° |
| H40 | C26 | H42 | 109.5° | 109.5° |
| H41 | C26 | H42 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O4 | 132.3° | 120.0° |
| C2 | C1 | O1 | H1 | 113.2° | 120.0° |
| C2 | C1 | O4 | H1 | 112.3° | 120.0° |
| C1 | C2 | C3 | N1 | 141.8° | 119.9° |
| C1 | C2 | C3 | H2 | 108.0° | 119.9° |
| C1 | C2 | N1 | H2 | 110.7° | 120.2° |
| C1 | C2 | C3 | C4 | 26.0° | 57.0° |
| C1 | C2 | C3 | O2 | 171.2° | 176.8° |
| C1 | C2 | C3 | H3 | 80.9° | 62.9° |
| C2 | C1 | O4 | C5 | 58.4° | 61.1° |
| C1 | C2 | N1 | C7 | 111.4° | 85.0° |
| C1 | C2 | N1 | H11 | 68.6° | 95.0° |
| C2 | C1 | O1 | H12 | 180.0° | 180.0° |
| O1 | C1 | O4 | H1 | 114.7° | 120.0° |
| O1 | C1 | C2 | C3 | 168.1° | 177.6° |
| O1 | C1 | C2 | N1 | 51.0° | 62.5° |
| O1 | C1 | C2 | H2 | 60.1° | 57.7° |
| O1 | C1 | O4 | C5 | 168.6° | 178.9° |
| O4 | C1 | C2 | C3 | 35.4° | 57.6° |
| O4 | C1 | C2 | N1 | 176.3° | 177.5° |
| O4 | C1 | C2 | H2 | 72.6° | 62.3° |
| C1 | O4 | C5 | C4 | 62.8° | 61.2° |
| C1 | O4 | C5 | C6 | 163.0° | 178.9° |
| C1 | O4 | C5 | H5 | 47.6° | 58.8° |
| O4 | C1 | O1 | H12 | 47.7° | 60.0° |
| H1 | C1 | C2 | C3 | 77.6° | 62.4° |
| H1 | C1 | C2 | N1 | 63.3° | 57.5° |
| H1 | C1 | C2 | H2 | 174.4° | 177.7° |
| H1 | C1 | O4 | C5 | 53.9° | 58.9° |
| H1 | C1 | O1 | H12 | 66.7° | 60.0° |
| C3 | C2 | N1 | H2 | 110.0° | 120.2° |
| C2 | C3 | C4 | O2 | 147.4° | 119.8° |
| C2 | C3 | C4 | H3 | 106.9° | 119.8° |
| C2 | C3 | O2 | H3 | 107.6° | 120.2° |
| C2 | C3 | C4 | C5 | 32.5° | 57.0° |
| C2 | C3 | C4 | O3 | 156.0° | 176.9° |
| C2 | C3 | C4 | H4 | 85.8° | 62.9° |
| C3 | C2 | N1 | C7 | 109.3° | 155.3° |
| C3 | C2 | N1 | H11 | 70.7° | 24.7° |
| C2 | C3 | O2 | C9 | 86.8° | 94.7° |
| N1 | C2 | C3 | C4 | 167.7° | 176.9° |
| N1 | C2 | C3 | O2 | 47.1° | 63.3° |
| N1 | C2 | C3 | H3 | 60.9° | 57.0° |
| C2 | N1 | C7 | C8 | 164.3° | 180.0° |
| C2 | N1 | C7 | H11 | 180.0° | 180.0° |
| C2 | N1 | C7 | O6 | 10.4° | 0.0° |
| H2 | C2 | C3 | C4 | 82.0° | 62.9° |
| H2 | C2 | C3 | O2 | 63.2° | 56.9° |
| H2 | C2 | C3 | H3 | 171.2° | 177.2° |
| H2 | C2 | N1 | C7 | 0.7° | 35.2° |
| H2 | C2 | N1 | H11 | 179.3° | 144.8° |
| C4 | C3 | O2 | H3 | 105.3° | 120.3° |
| C3 | C4 | C5 | O3 | 123.6° | 119.8° |
| C3 | C4 | C5 | H4 | 118.3° | 119.9° |
| C3 | C4 | O3 | H4 | 117.1° | 120.1° |
| C3 | C4 | C5 | C6 | 178.1° | 177.6° |
| C3 | C4 | C5 | O4 | 46.7° | 57.7° |
| C3 | C4 | C5 | H5 | 64.6° | 62.4° |
| C4 | C3 | O2 | C9 | 126.2° | 145.8° |
| C3 | C4 | O3 | C21 | 138.0° | 138.5° |
| O2 | C3 | C4 | C5 | 179.9° | 176.9° |
| O2 | C3 | C4 | O3 | 56.6° | 63.3° |
| O2 | C3 | C4 | H4 | 61.6° | 56.9° |
| C3 | O2 | C9 | C10 | 169.8° | 176.9° |
| C3 | O2 | C9 | O10 | 67.3° | 63.1° |
| C3 | O2 | C9 | H14 | 51.5° | 56.9° |
| H3 | C3 | C4 | C5 | 74.4° | 62.8° |
| H3 | C3 | C4 | O3 | 49.1° | 57.0° |
| H3 | C3 | C4 | H4 | 167.3° | 177.2° |
| H3 | C3 | O2 | C9 | 20.9° | 25.5° |
| C5 | C4 | O3 | H4 | 117.0° | 120.2° |
| C4 | C5 | C6 | O4 | 130.7° | 119.9° |
| C4 | C5 | C6 | H5 | 113.3° | 120.0° |
| C4 | C5 | O4 | H5 | 110.4° | 120.0° |
| C4 | C5 | C6 | O5 | 60.9° | 176.2° |
| C4 | C5 | C6 | H6 | 179.1° | 56.3° |
| C4 | C5 | C6 | H7 | 58.9° | 63.8° |
| C5 | C4 | O3 | C21 | 96.1° | 101.9° |
| O3 | C4 | C5 | C6 | 54.5° | 62.6° |
| O3 | C4 | C5 | O4 | 170.2° | 177.5° |
| O3 | C4 | C5 | H5 | 59.0° | 57.5° |
| C4 | O3 | C21 | C22 | 159.4° | 168.9° |
| C4 | O3 | C21 | O19 | 71.0° | 71.2° |
| C4 | O3 | C21 | H35 | 45.2° | 48.8° |
| H4 | C4 | C5 | C6 | 63.7° | 57.7° |
| H4 | C4 | C5 | O4 | 71.6° | 62.3° |
| H4 | C4 | C5 | H5 | 177.1° | 177.7° |
| H4 | C4 | O3 | C21 | 20.9° | 18.3° |
| C6 | C5 | O4 | H5 | 115.5° | 120.1° |
| C5 | C6 | O5 | H6 | 119.9° | 120.0° |
| C5 | C6 | O5 | H7 | 119.9° | 120.0° |
| C5 | C6 | H6 | H7 | 120.4° | 120.1° |
| C5 | C6 | O5 | H13 | 180.0° | 180.0° |
| O4 | C5 | C6 | O5 | 69.7° | 63.9° |
| O4 | C5 | C6 | H6 | 50.2° | 176.2° |
| O4 | C5 | C6 | H7 | 170.4° | 56.1° |
| H5 | C5 | C6 | O5 | 174.2° | 56.2° |
| H5 | C5 | C6 | H6 | 65.9° | 63.8° |
| H5 | C5 | C6 | H7 | 54.3° | 176.2° |
| O5 | C6 | H6 | H7 | 120.3° | 120.0° |
| H6 | C6 | O5 | H13 | 60.1° | 60.0° |
| H7 | C6 | O5 | H13 | 60.1° | 60.0° |
| C8 | C7 | N1 | O6 | 174.6° | 180.0° |
| C7 | C8 | H8 | H9 | 120.0° | 120.1° |
| C7 | C8 | H8 | H10 | 120.0° | 120.0° |
| C7 | C8 | H9 | H10 | 120.0° | 120.0° |
| C8 | C7 | N1 | H11 | 15.7° | 0.0° |
| N1 | C7 | C8 | H8 | 174.3° | 59.9° |
| N1 | C7 | C8 | H9 | 54.3° | 180.0° |
| N1 | C7 | C8 | H10 | 65.7° | 60.0° |
| O6 | C7 | C8 | H8 | 0.0° | 120.0° |
| O6 | C7 | C8 | H9 | 120.0° | 0.1° |
| O6 | C7 | C8 | H10 | 120.0° | 120.0° |
| O6 | C7 | N1 | H11 | 169.6° | 180.0° |
| H8 | C8 | H9 | H10 | 120.0° | 120.0° |
| C10 | C9 | O10 | H14 | 119.0° | 120.0° |
| C10 | C9 | O10 | O2 | 121.6° | 120.0° |
| C10 | C9 | H14 | O2 | 119.8° | 120.0° |
| C9 | C10 | C11 | O7 | 121.4° | 119.9° |
| C9 | C10 | C11 | H15 | 117.9° | 119.9° |
| C9 | C10 | O7 | H15 | 115.0° | 120.1° |
| C9 | C10 | C11 | C12 | 47.9° | 57.0° |
| C9 | C10 | C11 | O8 | 166.9° | 176.9° |
| C9 | C10 | C11 | H16 | 72.2° | 62.9° |
| C10 | C9 | O10 | C13 | 49.0° | 61.2° |
| C9 | C10 | O7 | C15 | 138.0° | 55.0° |
| O10 | C9 | H14 | O2 | 118.3° | 120.0° |
| O10 | C9 | C10 | C11 | 45.6° | 57.6° |
| O10 | C9 | C10 | O7 | 171.2° | 177.5° |
| O10 | C9 | C10 | H15 | 72.6° | 62.3° |
| C9 | O10 | C13 | C12 | 52.0° | 61.2° |
| C9 | O10 | C13 | C14 | 170.9° | 178.9° |
| C9 | O10 | C13 | H18 | 57.9° | 58.8° |
| H14 | C9 | C10 | C11 | 74.3° | 62.4° |
| H14 | C9 | C10 | O7 | 51.3° | 57.5° |
| H14 | C9 | C10 | H15 | 167.6° | 177.7° |
| H14 | C9 | O10 | C13 | 70.0° | 58.8° |
| C11 | C10 | O7 | H15 | 119.9° | 120.2° |
| C10 | C11 | C12 | O8 | 120.3° | 119.9° |
| C10 | C11 | C12 | H16 | 119.9° | 119.9° |
| C10 | C11 | O8 | H16 | 119.9° | 120.2° |
| C10 | C11 | C12 | C13 | 53.1° | 57.0° |
| C10 | C11 | C12 | O9 | 70.8° | 63.0° |
| C10 | C11 | C12 | H17 | 170.5° | 176.9° |
| C10 | C11 | O8 | H21 | 180.0° | 180.0° |
| C11 | C10 | C9 | O2 | 166.0° | 177.6° |
| C11 | C10 | O7 | C15 | 96.8° | 64.7° |
| O7 | C10 | C11 | C12 | 169.3° | 176.9° |
| O7 | C10 | C11 | O8 | 71.7° | 63.2° |
| O7 | C10 | C11 | H16 | 49.2° | 57.0° |
| C10 | O7 | C15 | C16 | 166.5° | 164.7° |
| C10 | O7 | C15 | O15 | 68.4° | 75.3° |
| C10 | O7 | C15 | H24 | 51.8° | 44.7° |
| O7 | C10 | C9 | O2 | 68.4° | 62.5° |
| H15 | C10 | C11 | C12 | 70.0° | 62.9° |
| H15 | C10 | C11 | O8 | 49.0° | 57.0° |
| H15 | C10 | C11 | H16 | 170.0° | 177.2° |
| H15 | C10 | C9 | O2 | 47.9° | 57.7° |
| H15 | C10 | O7 | C15 | 23.1° | 175.1° |
| C12 | C11 | O8 | H16 | 118.9° | 120.3° |
| C11 | C12 | C13 | O9 | 126.8° | 120.0° |
| C11 | C12 | C13 | H17 | 117.7° | 119.9° |
| C11 | C12 | O9 | H17 | 118.0° | 120.1° |
| C11 | C12 | C13 | C14 | 170.4° | 177.6° |
| C11 | C12 | C13 | O10 | 53.4° | 57.7° |
| C11 | C12 | C13 | H18 | 56.8° | 62.4° |
| C12 | C11 | O8 | H21 | 58.8° | 60.4° |
| C11 | C12 | O9 | H22 | 180.0° | 180.0° |
| O8 | C11 | C12 | C13 | 173.4° | 176.9° |
| O8 | C11 | C12 | O9 | 49.5° | 56.9° |
| O8 | C11 | C12 | H17 | 69.2° | 63.3° |
| H16 | C11 | C12 | C13 | 66.8° | 62.9° |
| H16 | C11 | C12 | O9 | 169.4° | 177.2° |
| H16 | C11 | C12 | H17 | 50.7° | 57.0° |
| H16 | C11 | O8 | H21 | 60.1° | 59.8° |
| C13 | C12 | O9 | H17 | 114.5° | 120.1° |
| C12 | C13 | C14 | O10 | 133.2° | 119.9° |
| C12 | C13 | C14 | H18 | 113.5° | 120.1° |
| C12 | C13 | O10 | H18 | 109.9° | 120.0° |
| C12 | C13 | C14 | O11 | 169.3° | 175.0° |
| C12 | C13 | C14 | H19 | 49.5° | 55.1° |
| C12 | C13 | C14 | H20 | 71.0° | 65.0° |
| C13 | C12 | O9 | H22 | 52.5° | 60.3° |
| O9 | C12 | C13 | C14 | 62.8° | 57.6° |
| O9 | C12 | C13 | O10 | 73.4° | 62.3° |
| O9 | C12 | C13 | H18 | 176.4° | 177.7° |
| H17 | C12 | C13 | C14 | 52.7° | 62.6° |
| H17 | C12 | C13 | O10 | 171.1° | 177.5° |
| H17 | C12 | C13 | H18 | 60.8° | 57.5° |
| H17 | C12 | O9 | H22 | 62.0° | 59.8° |
| C14 | C13 | O10 | H18 | 113.0° | 120.1° |
| C13 | C14 | O11 | H19 | 119.8° | 119.9° |
| C13 | C14 | O11 | H20 | 119.8° | 120.0° |
| C13 | C14 | H19 | H20 | 120.7° | 120.0° |
| C13 | C14 | O11 | H23 | 180.0° | 180.0° |
| O10 | C13 | C14 | O11 | 57.5° | 65.1° |
| O10 | C13 | C14 | H19 | 177.3° | 175.0° |
| O10 | C13 | C14 | H20 | 62.3° | 54.9° |
| C13 | O10 | C9 | O2 | 170.6° | 178.9° |
| H18 | C13 | C14 | O11 | 55.8° | 54.9° |
| H18 | C13 | C14 | H19 | 64.0° | 65.0° |
| H18 | C13 | C14 | H20 | 175.5° | 175.0° |
| O11 | C14 | H19 | H20 | 120.7° | 120.0° |
| H19 | C14 | O11 | H23 | 60.2° | 60.0° |
| H20 | C14 | O11 | H23 | 60.2° | 60.0° |
| C16 | C15 | O15 | H24 | 119.8° | 119.9° |
| C16 | C15 | O15 | O7 | 119.8° | 120.0° |
| C16 | C15 | H24 | O7 | 113.3° | 120.1° |
| C15 | C16 | C17 | O12 | 133.2° | 119.8° |
| C15 | C16 | C17 | H25 | 111.2° | 120.0° |
| C15 | C16 | O12 | H25 | 109.8° | 120.2° |
| C15 | C16 | C17 | C18 | 43.7° | 57.1° |
| C15 | C16 | C17 | O13 | 175.5° | 176.9° |
| C15 | C16 | C17 | H26 | 67.8° | 62.8° |
| C16 | C15 | O15 | C19 | 54.3° | 61.2° |
| C15 | C16 | O12 | H32 | 180.0° | 60.1° |
| O15 | C15 | H24 | O7 | 122.6° | 120.1° |
| O15 | C15 | C16 | C17 | 46.1° | 57.7° |
| O15 | C15 | C16 | O12 | 175.9° | 177.5° |
| O15 | C15 | C16 | H25 | 65.3° | 62.3° |
| C15 | O15 | C19 | C18 | 60.5° | 61.2° |
| C15 | O15 | C19 | C20 | 168.6° | 178.8° |
| C15 | O15 | C19 | H28 | 54.5° | 58.8° |
| H24 | C15 | C16 | C17 | 166.6° | 177.6° |
| H24 | C15 | C16 | O12 | 55.4° | 62.5° |
| H24 | C15 | C16 | H25 | 55.2° | 57.6° |
| H24 | C15 | O15 | C19 | 174.1° | 178.9° |
| C17 | C16 | O12 | H25 | 115.1° | 120.2° |
| C16 | C17 | C18 | O13 | 131.9° | 119.8° |
| C16 | C17 | C18 | H26 | 111.5° | 119.9° |
| C16 | C17 | O13 | H26 | 115.7° | 120.3° |
| C16 | C17 | C18 | C19 | 54.0° | 57.0° |
| C16 | C17 | C18 | O14 | 74.3° | 62.9° |
| C16 | C17 | C18 | H27 | 171.4° | 176.9° |
| C17 | C16 | O12 | H32 | 44.9° | 179.7° |
| C16 | C17 | O13 | H33 | 180.0° | 60.1° |
| C17 | C16 | C15 | O7 | 77.7° | 62.3° |
| O12 | C16 | C17 | C18 | 176.9° | 176.9° |
| O12 | C16 | C17 | O13 | 51.3° | 63.3° |
| O12 | C16 | C17 | H26 | 65.5° | 57.0° |
| O12 | C16 | C15 | O7 | 60.4° | 57.5° |
| H25 | C16 | C17 | C18 | 67.5° | 62.9° |
| H25 | C16 | C17 | O13 | 64.3° | 56.9° |
| H25 | C16 | C17 | H26 | 179.0° | 177.2° |
| H25 | C16 | O12 | H32 | 70.2° | 60.1° |
| H25 | C16 | C15 | O7 | 170.9° | 177.7° |
| C18 | C17 | O13 | H26 | 115.5° | 120.2° |
| C17 | C18 | C19 | O14 | 122.8° | 119.9° |
| C17 | C18 | C19 | H27 | 117.3° | 119.9° |
| C17 | C18 | O14 | H27 | 113.6° | 120.2° |
| C17 | C18 | C19 | C20 | 177.7° | 177.6° |
| C17 | C18 | C19 | O15 | 62.0° | 57.7° |
| C17 | C18 | C19 | H28 | 53.2° | 62.4° |
| C18 | C17 | O13 | H33 | 51.2° | 179.6° |
| C17 | C18 | O14 | H34 | 180.0° | 180.0° |
| O13 | C17 | C18 | C19 | 174.1° | 176.9° |
| O13 | C17 | C18 | O14 | 57.7° | 57.0° |
| O13 | C17 | C18 | H27 | 56.7° | 63.3° |
| H26 | C17 | C18 | C19 | 57.5° | 62.9° |
| H26 | C17 | C18 | O14 | 174.2° | 177.2° |
| H26 | C17 | C18 | H27 | 59.9° | 57.0° |
| H26 | C17 | O13 | H33 | 64.3° | 60.2° |
| C19 | C18 | O14 | H27 | 119.3° | 120.1° |
| C18 | C19 | C20 | O15 | 121.3° | 119.9° |
| C18 | C19 | C20 | H28 | 124.4° | 120.1° |
| C18 | C19 | O15 | H28 | 115.1° | 120.0° |
| C18 | C19 | C20 | H29 | 180.0° | 64.4° |
| C18 | C19 | C20 | H30 | 60.0° | 175.6° |
| C18 | C19 | C20 | H31 | 60.0° | 55.6° |
| C19 | C18 | O14 | H34 | 52.9° | 60.3° |
| O14 | C18 | C19 | C20 | 59.5° | 57.7° |
| O14 | C18 | C19 | O15 | 60.8° | 62.3° |
| O14 | C18 | C19 | H28 | 176.1° | 177.7° |
| H27 | C18 | C19 | C20 | 60.4° | 62.5° |
| H27 | C18 | C19 | O15 | 179.3° | 177.6° |
| H27 | C18 | C19 | H28 | 64.1° | 57.5° |
| H27 | C18 | O14 | H34 | 66.4° | 59.8° |
| C20 | C19 | O15 | H28 | 114.1° | 120.0° |
| C19 | C20 | H29 | H30 | 120.0° | 120.0° |
| C19 | C20 | H29 | H31 | 120.0° | 120.0° |
| C19 | C20 | H30 | H31 | 119.9° | 120.0° |
| O15 | C19 | C20 | H29 | 58.7° | 175.7° |
| O15 | C19 | C20 | H30 | 61.4° | 55.6° |
| O15 | C19 | C20 | H31 | 178.7° | 64.3° |
| C19 | O15 | C15 | O7 | 65.5° | 58.8° |
| H28 | C19 | C20 | H29 | 55.5° | 55.7° |
| H28 | C19 | C20 | H30 | 175.6° | 64.4° |
| H28 | C19 | C20 | H31 | 64.5° | 175.7° |
| H29 | C20 | H30 | H31 | 120.0° | 120.0° |
| C22 | C21 | O19 | H35 | 112.5° | 120.0° |
| C22 | C21 | O19 | O3 | 130.8° | 120.0° |
| C22 | C21 | H35 | O3 | 120.4° | 120.1° |
| C21 | C22 | C23 | O16 | 146.3° | 119.9° |
| C21 | C22 | C23 | H36 | 104.5° | 119.9° |
| C21 | C22 | O16 | H36 | 108.0° | 120.2° |
| C21 | C22 | C23 | C24 | 50.2° | 57.0° |
| C21 | C22 | C23 | O17 | 169.2° | 176.8° |
| C21 | C22 | C23 | H37 | 56.6° | 62.9° |
| C22 | C21 | O19 | C25 | 61.0° | 61.2° |
| C21 | C22 | O16 | H43 | 180.0° | 60.0° |
| O19 | C21 | H35 | O3 | 122.5° | 120.0° |
| O19 | C21 | C22 | C23 | 56.4° | 57.6° |
| O19 | C21 | C22 | O16 | 156.9° | 177.5° |
| O19 | C21 | C22 | H36 | 48.2° | 62.2° |
| C21 | O19 | C25 | C24 | 58.3° | 61.1° |
| C21 | O19 | C25 | C26 | 172.1° | 178.8° |
| C21 | O19 | C25 | H39 | 54.2° | 58.9° |
| H35 | C21 | C22 | C23 | 169.5° | 177.6° |
| H35 | C21 | C22 | O16 | 43.8° | 62.5° |
| H35 | C21 | C22 | H36 | 64.9° | 57.7° |
| H35 | C21 | O19 | C25 | 173.5° | 178.9° |
| C23 | C22 | O16 | H36 | 108.6° | 120.1° |
| C22 | C23 | C24 | O17 | 141.9° | 119.9° |
| C22 | C23 | C24 | H37 | 106.6° | 119.8° |
| C22 | C23 | O17 | H37 | 112.0° | 120.2° |
| C22 | C23 | C24 | C25 | 51.6° | 57.0° |
| C22 | C23 | C24 | O18 | 83.2° | 63.0° |
| C22 | C23 | C24 | H38 | 164.4° | 176.9° |
| C23 | C22 | O16 | H43 | 36.6° | 179.7° |
| C22 | C23 | O17 | H44 | 180.0° | 60.0° |
| C23 | C22 | C21 | O3 | 75.2° | 62.4° |
| O16 | C22 | C23 | C24 | 163.5° | 176.9° |
| O16 | C22 | C23 | O17 | 23.0° | 63.3° |
| O16 | C22 | C23 | H37 | 89.7° | 57.0° |
| O16 | C22 | C21 | O3 | 71.5° | 57.5° |
| H36 | C22 | C23 | C24 | 54.2° | 62.9° |
| H36 | C22 | C23 | O17 | 86.3° | 56.9° |
| H36 | C22 | C23 | H37 | 161.0° | 177.2° |
| H36 | C22 | O16 | H43 | 72.0° | 60.2° |
| H36 | C22 | C21 | O3 | 179.7° | 177.8° |
| C24 | C23 | O17 | H37 | 110.9° | 120.2° |
| C23 | C24 | C25 | O18 | 132.6° | 120.0° |
| C23 | C24 | C25 | H38 | 112.9° | 119.9° |
| C23 | C24 | O18 | H38 | 111.6° | 120.1° |
| C23 | C24 | C25 | C26 | 172.1° | 177.6° |
| C23 | C24 | C25 | O19 | 55.3° | 57.6° |
| C23 | C24 | C25 | H39 | 57.8° | 62.3° |
| C24 | C23 | O17 | H44 | 42.9° | 179.5° |
| C23 | C24 | O18 | H45 | 180.0° | 180.0° |
| O17 | C23 | C24 | C25 | 166.5° | 176.9° |
| O17 | C23 | C24 | O18 | 58.7° | 56.9° |
| O17 | C23 | C24 | H38 | 53.7° | 63.2° |
| H37 | C23 | C24 | C25 | 55.0° | 62.8° |
| H37 | C23 | C24 | O18 | 170.2° | 177.2° |
| H37 | C23 | C24 | H38 | 57.7° | 57.1° |
| H37 | C23 | O17 | H44 | 68.0° | 60.2° |
| C25 | C24 | O18 | H38 | 113.7° | 120.1° |
| C24 | C25 | C26 | O19 | 128.0° | 120.0° |
| C24 | C25 | C26 | H39 | 114.0° | 120.1° |
| C24 | C25 | O19 | H39 | 112.5° | 120.0° |
| C24 | C25 | C26 | H40 | 180.0° | 60.0° |
| C24 | C25 | C26 | H41 | 60.0° | 180.0° |
| C24 | C25 | C26 | H42 | 60.0° | 60.0° |
| C25 | C24 | O18 | H45 | 45.2° | 60.3° |
| O18 | C24 | C25 | C26 | 55.3° | 57.6° |
| O18 | C24 | C25 | O19 | 77.3° | 62.3° |
| O18 | C24 | C25 | H39 | 169.7° | 177.7° |
| H38 | C24 | C25 | C26 | 59.3° | 62.5° |
| H38 | C24 | C25 | O19 | 168.1° | 177.5° |
| H38 | C24 | C25 | H39 | 55.1° | 57.6° |
| H38 | C24 | O18 | H45 | 68.5° | 59.8° |
| C26 | C25 | O19 | H39 | 117.9° | 120.0° |
| C25 | C26 | H40 | H41 | 120.0° | 120.1° |
| C25 | C26 | H40 | H42 | 120.0° | 119.9° |
| C25 | C26 | H41 | H42 | 120.0° | 120.0° |
| O19 | C25 | C26 | H40 | 52.0° | 180.0° |
| O19 | C25 | C26 | H41 | 68.0° | 60.0° |
| O19 | C25 | C26 | H42 | 172.0° | 60.0° |
| C25 | O19 | C21 | O3 | 69.8° | 58.9° |
| H39 | C25 | C26 | H40 | 66.0° | 60.1° |
| H39 | C25 | C26 | H41 | 173.9° | 59.9° |
| H39 | C25 | C26 | H42 | 54.0° | 179.9° |
| H40 | C26 | H41 | H42 | 120.0° | 120.0° |
