PRD_002415
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | O2 | sing | 1.43Å | 1.40Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | O3 | sing | 1.43Å | 1.44Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | O4 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | O5 | sing | 1.43Å | 1.43Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | O6 | sing | 1.43Å | 1.44Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | O1 | sing | 1.43Å | 1.45Å | |
| C6 | O5 | sing | 1.43Å | 1.40Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| O6 | H11 | sing | 0.97Å | 0.95Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | O10 | sing | 1.43Å | 1.41Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | O7 | sing | 1.43Å | 1.45Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | O8 | sing | 1.43Å | 1.42Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | O9 | sing | 1.43Å | 1.43Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | O10 | sing | 1.43Å | 1.43Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | O11 | sing | 1.43Å | 1.45Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| O7 | H19 | sing | 0.97Å | 0.95Å | |
| O9 | H20 | sing | 0.97Å | 0.95Å | |
| O11 | H21 | sing | 0.97Å | 0.95Å | |
| C13 | C14 | sing | 1.51Å | 1.55Å | |
| C13 | O12 | doub | 1.21Å | 1.25Å | |
| C13 | O13 | sing | 1.34Å | 1.27Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | O15 | sing | 1.43Å | 1.42Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | O14 | sing | 1.43Å | 1.43Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | N1 | sing | 1.47Å | 1.44Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | O15 | sing | 1.43Å | 1.44Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | O16 | sing | 1.43Å | 1.41Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | O17 | sing | 1.43Å | 1.42Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | O18 | sing | 1.43Å | 1.43Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C22 | N1 | sing | 1.35Å | 1.34Å | |
| C22 | O19 | doub | 1.21Å | 1.22Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| N1 | H34 | sing | 0.97Å | 1.00Å | |
| O13 | H35 | sing | 0.97Å | 0.95Å | |
| O14 | H36 | sing | 0.97Å | 0.95Å | |
| O16 | H37 | sing | 0.97Å | 0.95Å | |
| O17 | H38 | sing | 0.97Å | 0.95Å | |
| O18 | H39 | sing | 0.97Å | 0.95Å | |
| O4 | C7 | sing | 1.43Å | 1.43Å | |
| O8 | C14 | sing | 1.43Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 114.3° | 109.2° |
| C2 | C1 | O2 | 105.6° | 109.5° |
| C2 | C1 | H1 | 108.1° | 109.5° |
| C1 | C2 | C3 | 108.5° | 109.0° |
| C1 | C2 | O3 | 111.9° | 109.5° |
| C1 | C2 | H2 | 108.3° | 109.6° |
| C6 | C1 | O2 | 110.7° | 109.5° |
| C6 | C1 | H1 | 108.2° | 109.6° |
| C1 | C6 | O1 | 117.9° | 109.5° |
| C1 | C6 | O5 | 104.8° | 109.4° |
| C1 | C6 | H7 | 109.7° | 109.5° |
| O2 | C1 | H1 | 110.0° | 109.5° |
| C1 | O2 | H9 | 109.5° | 114.1° |
| C3 | C2 | O3 | 109.5° | 109.5° |
| C3 | C2 | H2 | 108.8° | 109.6° |
| C2 | C3 | C4 | 107.3° | 109.1° |
| C2 | C3 | O4 | 105.2° | 109.5° |
| C2 | C3 | H3 | 111.4° | 109.6° |
| O3 | C2 | H2 | 109.7° | 109.6° |
| C2 | O3 | H10 | 109.5° | 114.0° |
| C4 | C3 | O4 | 108.8° | 109.5° |
| C4 | C3 | H3 | 111.2° | 109.6° |
| C3 | C4 | C5 | 113.6° | 109.4° |
| C3 | C4 | O5 | 107.8° | 109.4° |
| C3 | C4 | H4 | 109.1° | 109.5° |
| O4 | C3 | H3 | 112.6° | 109.6° |
| C3 | O4 | C7 | 118.2° | 114.0° |
| C5 | C4 | O5 | 106.8° | 109.5° |
| C5 | C4 | H4 | 109.1° | 109.5° |
| C4 | C5 | O6 | 106.7° | 109.4° |
| C4 | C5 | H5 | 110.2° | 109.4° |
| C4 | C5 | H6 | 110.1° | 109.4° |
| O5 | C4 | H4 | 110.5° | 109.5° |
| C4 | O5 | C6 | 116.0° | 114.0° |
| O6 | C5 | H5 | 110.2° | 109.5° |
| O6 | C5 | H6 | 110.2° | 109.5° |
| C5 | O6 | H11 | 109.5° | 114.0° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| O1 | C6 | O5 | 101.4° | 109.4° |
| O1 | C6 | H7 | 110.9° | 109.5° |
| C6 | O1 | H8 | 109.5° | 113.9° |
| O5 | C6 | H7 | 111.7° | 109.5° |
| C8 | C7 | O10 | 111.4° | 109.4° |
| C8 | C7 | H12 | 109.5° | 109.5° |
| C7 | C8 | C9 | 109.2° | 109.2° |
| C7 | C8 | O7 | 107.9° | 109.5° |
| C7 | C8 | H13 | 109.9° | 109.6° |
| C8 | C7 | O4 | 107.4° | 109.5° |
| O10 | C7 | H12 | 110.9° | 109.5° |
| C7 | O10 | C11 | 113.0° | 114.1° |
| O10 | C7 | O4 | 106.8° | 109.5° |
| H12 | C7 | O4 | 110.7° | 109.5° |
| C9 | C8 | O7 | 109.4° | 109.5° |
| C9 | C8 | H13 | 109.5° | 109.6° |
| C8 | C9 | C10 | 110.8° | 109.0° |
| C8 | C9 | O8 | 104.3° | 109.5° |
| C8 | C9 | H14 | 109.8° | 109.5° |
| O7 | C8 | H13 | 110.8° | 109.5° |
| C8 | O7 | H19 | 109.5° | 114.1° |
| C10 | C9 | O8 | 110.5° | 109.5° |
| C10 | C9 | H14 | 109.8° | 109.6° |
| C9 | C10 | C11 | 107.3° | 109.1° |
| C9 | C10 | O9 | 109.8° | 109.5° |
| C9 | C10 | H15 | 109.4° | 109.5° |
| O8 | C9 | H14 | 111.5° | 109.6° |
| C9 | O8 | C14 | 119.7° | 114.0° |
| C11 | C10 | O9 | 109.8° | 109.5° |
| C11 | C10 | H15 | 109.6° | 109.5° |
| C10 | C11 | C12 | 113.5° | 109.5° |
| C10 | C11 | O10 | 108.1° | 109.4° |
| C10 | C11 | H16 | 108.3° | 109.5° |
| O9 | C10 | H15 | 110.9° | 109.6° |
| C10 | O9 | H20 | 109.5° | 114.0° |
| C12 | C11 | O10 | 109.0° | 109.5° |
| C12 | C11 | H16 | 108.4° | 109.5° |
| C11 | C12 | O11 | 109.1° | 109.5° |
| C11 | C12 | H17 | 109.5° | 109.5° |
| C11 | C12 | H18 | 109.6° | 109.4° |
| O10 | C11 | H16 | 109.5° | 109.5° |
| O11 | C12 | H17 | 109.6° | 109.5° |
| O11 | C12 | H18 | 109.6° | 109.5° |
| C12 | O11 | H21 | 109.5° | 114.0° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| C14 | C13 | O12 | 117.1° | 120.1° |
| C14 | C13 | O13 | 119.1° | 120.0° |
| C13 | C14 | C15 | 115.3° | 109.4° |
| C13 | C14 | O15 | 110.2° | 109.5° |
| C13 | C14 | O8 | 102.9° | 109.4° |
| O12 | C13 | O13 | 123.8° | 120.0° |
| C13 | O13 | H35 | 109.5° | 117.0° |
| C15 | C14 | O15 | 109.8° | 109.4° |
| C14 | C15 | C16 | 111.0° | 109.2° |
| C14 | C15 | H22 | 109.1° | 109.4° |
| C14 | C15 | H23 | 109.1° | 109.6° |
| C15 | C14 | O8 | 112.5° | 109.5° |
| C14 | O15 | C18 | 113.1° | 114.1° |
| O15 | C14 | O8 | 105.6° | 109.5° |
| C16 | C15 | H22 | 109.1° | 109.5° |
| C16 | C15 | H23 | 109.1° | 109.6° |
| C15 | C16 | C17 | 109.8° | 109.0° |
| C15 | C16 | O14 | 109.8° | 109.5° |
| C15 | C16 | H24 | 108.0° | 109.5° |
| H22 | C15 | H23 | 109.5° | 109.6° |
| C17 | C16 | O14 | 111.9° | 109.6° |
| C17 | C16 | H24 | 107.9° | 109.6° |
| C16 | C17 | C18 | 109.0° | 109.2° |
| C16 | C17 | N1 | 110.2° | 109.5° |
| C16 | C17 | H25 | 108.4° | 109.5° |
| O14 | C16 | H24 | 109.4° | 109.6° |
| C16 | O14 | H36 | 109.5° | 114.1° |
| C18 | C17 | N1 | 110.7° | 109.5° |
| C18 | C17 | H25 | 108.8° | 109.6° |
| C17 | C18 | C19 | 115.7° | 109.5° |
| C17 | C18 | O15 | 110.6° | 109.4° |
| C17 | C18 | H26 | 107.8° | 109.5° |
| N1 | C17 | H25 | 109.8° | 109.5° |
| C17 | N1 | C22 | 123.8° | 120.0° |
| C17 | N1 | H34 | 118.1° | 120.0° |
| C19 | C18 | O15 | 106.0° | 109.5° |
| C19 | C18 | H26 | 107.8° | 109.5° |
| C18 | C19 | C20 | 113.0° | 109.5° |
| C18 | C19 | O16 | 112.2° | 109.5° |
| C18 | C19 | H27 | 106.9° | 109.5° |
| O15 | C18 | H26 | 108.8° | 109.5° |
| C20 | C19 | O16 | 109.3° | 109.5° |
| C20 | C19 | H27 | 106.8° | 109.4° |
| C19 | C20 | C21 | 110.7° | 109.5° |
| C19 | C20 | O17 | 112.1° | 109.5° |
| C19 | C20 | H28 | 108.6° | 109.4° |
| O16 | C19 | H27 | 108.3° | 109.5° |
| C19 | O16 | H37 | 109.5° | 114.0° |
| C21 | C20 | O17 | 106.4° | 109.5° |
| C21 | C20 | H28 | 108.7° | 109.5° |
| C20 | C21 | O18 | 111.8° | 109.5° |
| C20 | C21 | H29 | 108.9° | 109.5° |
| C20 | C21 | H30 | 108.9° | 109.5° |
| O17 | C20 | H28 | 110.2° | 109.5° |
| C20 | O17 | H38 | 109.5° | 114.0° |
| O18 | C21 | H29 | 108.9° | 109.5° |
| O18 | C21 | H30 | 108.9° | 109.5° |
| C21 | O18 | H39 | 109.5° | 114.0° |
| H29 | C21 | H30 | 109.5° | 109.5° |
| C23 | C22 | N1 | 117.4° | 120.0° |
| C23 | C22 | O19 | 120.2° | 120.0° |
| C22 | C23 | H31 | 109.5° | 109.4° |
| C22 | C23 | H32 | 109.5° | 109.5° |
| C22 | C23 | H33 | 109.5° | 109.5° |
| N1 | C22 | O19 | 122.4° | 120.0° |
| C22 | N1 | H34 | 118.1° | 120.0° |
| H31 | C23 | H32 | 109.5° | 109.5° |
| H31 | C23 | H33 | 109.5° | 109.4° |
| H32 | C23 | H33 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O2 | 119.0° | 119.9° |
| C2 | C1 | C6 | H1 | 120.4° | 119.9° |
| C2 | C1 | O2 | H1 | 116.4° | 120.2° |
| C1 | C2 | C3 | O3 | 122.4° | 119.8° |
| C1 | C2 | C3 | H2 | 117.7° | 119.9° |
| C1 | C2 | O3 | H2 | 120.3° | 120.2° |
| C1 | C2 | C3 | C4 | 55.8° | 57.0° |
| C1 | C2 | C3 | O4 | 171.5° | 176.9° |
| C1 | C2 | C3 | H3 | 66.2° | 62.9° |
| C2 | C1 | C6 | O1 | 164.2° | 177.6° |
| C2 | C1 | C6 | O5 | 52.4° | 57.7° |
| C2 | C1 | C6 | H7 | 67.6° | 62.4° |
| C2 | C1 | O2 | H9 | 180.0° | 179.9° |
| C1 | C2 | O3 | H10 | 180.0° | 60.0° |
| C6 | C1 | O2 | H1 | 119.5° | 120.2° |
| C6 | C1 | C2 | C3 | 53.6° | 57.0° |
| C6 | C1 | C2 | O3 | 174.5° | 176.9° |
| C6 | C1 | C2 | H2 | 64.4° | 62.8° |
| C1 | C6 | O5 | C4 | 61.2° | 61.2° |
| C1 | C6 | O1 | O5 | 113.7° | 119.9° |
| C1 | C6 | O1 | H7 | 127.6° | 120.1° |
| C1 | C6 | O5 | H7 | 118.7° | 120.1° |
| C1 | C6 | O1 | H8 | 180.0° | 180.0° |
| C6 | C1 | O2 | H9 | 55.8° | 60.3° |
| O2 | C1 | C2 | C3 | 175.4° | 176.9° |
| O2 | C1 | C2 | O3 | 63.6° | 63.2° |
| O2 | C1 | C2 | H2 | 57.5° | 57.0° |
| O2 | C1 | C6 | O1 | 76.8° | 62.5° |
| O2 | C1 | C6 | O5 | 171.4° | 177.6° |
| O2 | C1 | C6 | H7 | 51.4° | 57.5° |
| H1 | C1 | C2 | C3 | 66.9° | 62.9° |
| H1 | C1 | C2 | O3 | 54.1° | 56.9° |
| H1 | C1 | C2 | H2 | 175.2° | 177.2° |
| H1 | C1 | C6 | O1 | 43.8° | 57.6° |
| H1 | C1 | C6 | O5 | 68.0° | 62.3° |
| H1 | C1 | C6 | H7 | 172.0° | 177.7° |
| H1 | C1 | O2 | H9 | 63.6° | 59.9° |
| C3 | C2 | O3 | H2 | 119.3° | 120.2° |
| C2 | C3 | C4 | O4 | 113.3° | 119.9° |
| C2 | C3 | C4 | H3 | 122.1° | 119.9° |
| C2 | C3 | O4 | H3 | 121.5° | 120.2° |
| C2 | C3 | C4 | C5 | 179.8° | 177.6° |
| C2 | C3 | C4 | O5 | 62.1° | 57.7° |
| C2 | C3 | C4 | H4 | 57.9° | 62.4° |
| C3 | C2 | O3 | H10 | 59.6° | 179.5° |
| C2 | C3 | O4 | C7 | 131.6° | 90.0° |
| O3 | C2 | C3 | C4 | 178.2° | 176.9° |
| O3 | C2 | C3 | O4 | 66.1° | 63.3° |
| O3 | C2 | C3 | H3 | 56.2° | 56.9° |
| H2 | C2 | C3 | C4 | 61.9° | 62.9° |
| H2 | C2 | C3 | O4 | 53.8° | 57.0° |
| H2 | C2 | C3 | H3 | 176.1° | 177.2° |
| H2 | C2 | O3 | H10 | 59.7° | 60.3° |
| C4 | C3 | O4 | H3 | 123.8° | 120.2° |
| C3 | C4 | C5 | O5 | 118.6° | 119.9° |
| C3 | C4 | C5 | H4 | 122.0° | 120.0° |
| C3 | C4 | O5 | H4 | 119.1° | 120.0° |
| C3 | C4 | C5 | O6 | 54.2° | 175.0° |
| C3 | C4 | C5 | H5 | 173.8° | 55.0° |
| C3 | C4 | C5 | H6 | 65.3° | 65.0° |
| C3 | C4 | O5 | C6 | 69.1° | 61.2° |
| C4 | C3 | O4 | C7 | 113.7° | 150.3° |
| O4 | C3 | C4 | C5 | 66.5° | 62.5° |
| O4 | C3 | C4 | O5 | 175.4° | 177.5° |
| O4 | C3 | C4 | H4 | 55.4° | 57.5° |
| C3 | O4 | C7 | C8 | 168.8° | 175.0° |
| C3 | O4 | C7 | O10 | 71.6° | 65.1° |
| C3 | O4 | C7 | H12 | 49.3° | 55.0° |
| H3 | C3 | C4 | C5 | 58.1° | 57.7° |
| H3 | C3 | C4 | O5 | 60.0° | 62.3° |
| H3 | C3 | C4 | H4 | 180.0° | 177.7° |
| H3 | C3 | O4 | C7 | 10.0° | 30.2° |
| C5 | C4 | O5 | H4 | 118.5° | 120.1° |
| C4 | C5 | O6 | H5 | 119.6° | 119.9° |
| C4 | C5 | O6 | H6 | 119.5° | 120.0° |
| C4 | C5 | H5 | H6 | 121.3° | 120.0° |
| C5 | C4 | O5 | C6 | 168.5° | 178.9° |
| C4 | C5 | O6 | H11 | 180.0° | 179.9° |
| O5 | C4 | C5 | O6 | 64.4° | 65.1° |
| O5 | C4 | C5 | H5 | 55.1° | 174.9° |
| O5 | C4 | C5 | H6 | 176.0° | 54.9° |
| C4 | O5 | C6 | O1 | 175.7° | 178.9° |
| C4 | O5 | C6 | H7 | 57.6° | 58.8° |
| H4 | C4 | C5 | O6 | 176.2° | 55.0° |
| H4 | C4 | C5 | H5 | 64.2° | 65.0° |
| H4 | C4 | C5 | H6 | 56.7° | 175.0° |
| H4 | C4 | O5 | C6 | 50.0° | 58.8° |
| O6 | C5 | H5 | H6 | 121.3° | 120.1° |
| H5 | C5 | O6 | H11 | 60.5° | 60.0° |
| H6 | C5 | O6 | H11 | 60.4° | 60.1° |
| O1 | C6 | O5 | H7 | 118.1° | 120.0° |
| O5 | C6 | O1 | H8 | 66.3° | 60.1° |
| H7 | C6 | O1 | H8 | 52.4° | 59.9° |
| C8 | C7 | O10 | H12 | 122.3° | 120.0° |
| C8 | C7 | O10 | O4 | 117.0° | 120.0° |
| C8 | C7 | H12 | O4 | 118.2° | 120.1° |
| C7 | C8 | C9 | O7 | 117.9° | 119.9° |
| C7 | C8 | C9 | H13 | 120.4° | 120.0° |
| C7 | C8 | O7 | H13 | 120.4° | 120.2° |
| C7 | C8 | C9 | C10 | 52.4° | 57.1° |
| C7 | C8 | C9 | O8 | 171.4° | 176.9° |
| C7 | C8 | C9 | H14 | 69.1° | 62.9° |
| C8 | C7 | O10 | C11 | 61.7° | 61.2° |
| C7 | C8 | O7 | H19 | 180.0° | 59.9° |
| O10 | C7 | H12 | O4 | 118.3° | 120.1° |
| O10 | C7 | C8 | C9 | 53.2° | 57.6° |
| O10 | C7 | C8 | O7 | 172.1° | 177.5° |
| O10 | C7 | C8 | H13 | 67.0° | 62.4° |
| C7 | O10 | C11 | C10 | 65.6° | 61.2° |
| C7 | O10 | C11 | C12 | 170.7° | 178.8° |
| C7 | O10 | C11 | H16 | 52.2° | 58.8° |
| H12 | C7 | C8 | C9 | 69.9° | 62.3° |
| H12 | C7 | C8 | O7 | 49.0° | 57.6° |
| H12 | C7 | C8 | H13 | 169.9° | 177.7° |
| H12 | C7 | O10 | C11 | 60.6° | 58.8° |
| C9 | C8 | O7 | H13 | 120.9° | 120.2° |
| C8 | C9 | C10 | O8 | 115.1° | 119.8° |
| C8 | C9 | C10 | H14 | 121.5° | 119.9° |
| C8 | C9 | O8 | H14 | 118.5° | 120.2° |
| C8 | C9 | C10 | C11 | 56.8° | 57.0° |
| C8 | C9 | C10 | O9 | 62.4° | 62.9° |
| C8 | C9 | C10 | H15 | 175.7° | 176.9° |
| C9 | C8 | O7 | H19 | 61.2° | 179.6° |
| C9 | C8 | C7 | O4 | 169.9° | 177.6° |
| C8 | C9 | O8 | C14 | 134.6° | 110.7° |
| O7 | C8 | C9 | C10 | 170.4° | 177.0° |
| O7 | C8 | C9 | O8 | 70.7° | 63.2° |
| O7 | C8 | C9 | H14 | 48.9° | 57.0° |
| O7 | C8 | C7 | O4 | 71.3° | 62.5° |
| H13 | C8 | C9 | C10 | 68.0° | 62.9° |
| H13 | C8 | C9 | O8 | 51.0° | 56.9° |
| H13 | C8 | C9 | H14 | 170.5° | 177.1° |
| H13 | C8 | O7 | H19 | 59.6° | 60.2° |
| H13 | C8 | C7 | O4 | 49.7° | 57.6° |
| C10 | C9 | O8 | H14 | 122.4° | 120.3° |
| C9 | C10 | C11 | O9 | 119.3° | 119.9° |
| C9 | C10 | C11 | H15 | 118.7° | 119.9° |
| C9 | C10 | O9 | H15 | 121.0° | 120.2° |
| C9 | C10 | C11 | C12 | 177.8° | 177.6° |
| C9 | C10 | C11 | O10 | 61.3° | 57.6° |
| C9 | C10 | C11 | H16 | 57.3° | 62.4° |
| C9 | C10 | O9 | H20 | 180.0° | 179.9° |
| C10 | C9 | O8 | C14 | 106.2° | 129.8° |
| O8 | C9 | C10 | C11 | 172.0° | 176.8° |
| O8 | C9 | C10 | O9 | 52.7° | 57.0° |
| O8 | C9 | C10 | H15 | 69.2° | 63.3° |
| C9 | O8 | C14 | C13 | 170.7° | 66.0° |
| C9 | O8 | C14 | C15 | 64.6° | 174.1° |
| C9 | O8 | C14 | O15 | 55.1° | 54.1° |
| H14 | C9 | C10 | C11 | 64.7° | 62.9° |
| H14 | C9 | C10 | O9 | 176.0° | 177.2° |
| H14 | C9 | C10 | H15 | 54.2° | 57.0° |
| H14 | C9 | O8 | C14 | 16.1° | 9.5° |
| C11 | C10 | O9 | H15 | 121.3° | 120.2° |
| C10 | C11 | C12 | O10 | 120.4° | 120.0° |
| C10 | C11 | C12 | H16 | 120.4° | 120.0° |
| C10 | C11 | O10 | H16 | 117.8° | 120.0° |
| C10 | C11 | C12 | O11 | 177.1° | 175.0° |
| C10 | C11 | C12 | H17 | 57.1° | 55.0° |
| C10 | C11 | C12 | H18 | 63.0° | 65.0° |
| C11 | C10 | O9 | H20 | 62.3° | 60.3° |
| O9 | C10 | C11 | C12 | 62.9° | 57.8° |
| O9 | C10 | C11 | O10 | 58.0° | 62.3° |
| O9 | C10 | C11 | H16 | 176.6° | 177.7° |
| H15 | C10 | C11 | C12 | 59.1° | 62.5° |
| H15 | C10 | C11 | O10 | 179.9° | 177.5° |
| H15 | C10 | C11 | H16 | 61.4° | 57.5° |
| H15 | C10 | O9 | H20 | 59.0° | 59.9° |
| C12 | C11 | O10 | H16 | 118.5° | 120.0° |
| C11 | C12 | O11 | H17 | 119.9° | 120.0° |
| C11 | C12 | O11 | H18 | 120.0° | 120.0° |
| C11 | C12 | H17 | H18 | 120.2° | 120.0° |
| C11 | C12 | O11 | H21 | 180.0° | 180.0° |
| O10 | C11 | C12 | O11 | 62.5° | 65.0° |
| O10 | C11 | C12 | H17 | 177.6° | 174.9° |
| O10 | C11 | C12 | H18 | 57.5° | 54.9° |
| C11 | O10 | C7 | O4 | 178.7° | 178.8° |
| H16 | C11 | C12 | O11 | 56.7° | 55.0° |
| H16 | C11 | C12 | H17 | 63.3° | 65.0° |
| H16 | C11 | C12 | H18 | 176.6° | 175.0° |
| O11 | C12 | H17 | H18 | 120.2° | 120.0° |
| H17 | C12 | O11 | H21 | 60.0° | 60.0° |
| H18 | C12 | O11 | H21 | 60.1° | 60.0° |
| C14 | C13 | O12 | O13 | 179.3° | 180.0° |
| C13 | C14 | C15 | O15 | 125.2° | 120.0° |
| C13 | C14 | C15 | O8 | 117.6° | 120.0° |
| C13 | C14 | O15 | O8 | 110.4° | 120.0° |
| C13 | C14 | C15 | C16 | 69.9° | 62.5° |
| C13 | C14 | C15 | H22 | 169.8° | 177.7° |
| C13 | C14 | C15 | H23 | 50.3° | 57.5° |
| C13 | C14 | O15 | C18 | 68.0° | 58.8° |
| C14 | C13 | O13 | H35 | 179.3° | 180.0° |
| O12 | C13 | C14 | C15 | 26.6° | 125.0° |
| O12 | C13 | C14 | O15 | 151.6° | 115.0° |
| O12 | C13 | O13 | H35 | 0.0° | 0.1° |
| O12 | C13 | C14 | O8 | 96.2° | 5.0° |
| O13 | C13 | C14 | C15 | 152.7° | 55.0° |
| O13 | C13 | C14 | O15 | 27.7° | 64.9° |
| O13 | C13 | C14 | O8 | 84.5° | 175.0° |
| C15 | C14 | O15 | O8 | 121.5° | 120.0° |
| C14 | C15 | C16 | H22 | 120.2° | 119.8° |
| C14 | C15 | C16 | H23 | 120.3° | 120.0° |
| C14 | C15 | H22 | H23 | 119.3° | 120.1° |
| C14 | C15 | C16 | C17 | 53.2° | 56.9° |
| C14 | C15 | C16 | O14 | 176.6° | 176.8° |
| C14 | C15 | C16 | H24 | 64.2° | 62.9° |
| C15 | C14 | O15 | C18 | 60.0° | 61.1° |
| O15 | C14 | C15 | C16 | 55.3° | 57.5° |
| O15 | C14 | C15 | H22 | 65.0° | 62.3° |
| O15 | C14 | C15 | H23 | 175.5° | 177.5° |
| C14 | O15 | C18 | C17 | 62.6° | 61.1° |
| C14 | O15 | C18 | C19 | 171.3° | 178.9° |
| C14 | O15 | C18 | H26 | 55.7° | 58.8° |
| C16 | C15 | H22 | H23 | 119.3° | 120.2° |
| C15 | C16 | C17 | O14 | 122.1° | 119.8° |
| C15 | C16 | C17 | H24 | 117.5° | 119.8° |
| C15 | C16 | O14 | H24 | 118.4° | 120.2° |
| C15 | C16 | C17 | C18 | 54.0° | 57.0° |
| C15 | C16 | C17 | N1 | 175.7° | 176.9° |
| C15 | C16 | C17 | H25 | 64.2° | 63.0° |
| C15 | C16 | O14 | H36 | 180.0° | 60.0° |
| C16 | C15 | C14 | O8 | 172.5° | 177.6° |
| H22 | C15 | C16 | C17 | 67.0° | 62.9° |
| H22 | C15 | C16 | O14 | 56.3° | 57.0° |
| H22 | C15 | C16 | H24 | 175.5° | 177.3° |
| H22 | C15 | C14 | O8 | 52.3° | 57.7° |
| H23 | C15 | C16 | C17 | 173.5° | 176.9° |
| H23 | C15 | C16 | O14 | 63.2° | 63.2° |
| H23 | C15 | C16 | H24 | 56.0° | 57.0° |
| H23 | C15 | C14 | O8 | 67.3° | 62.4° |
| C17 | C16 | O14 | H24 | 119.5° | 120.3° |
| C16 | C17 | C18 | N1 | 121.3° | 119.9° |
| C16 | C17 | C18 | H25 | 118.0° | 120.0° |
| C16 | C17 | N1 | H25 | 119.3° | 120.1° |
| C16 | C17 | C18 | C19 | 178.4° | 177.6° |
| C16 | C17 | C18 | O15 | 57.9° | 57.6° |
| C16 | C17 | C18 | H26 | 61.0° | 62.3° |
| C16 | C17 | N1 | C22 | 144.4° | 85.0° |
| C16 | C17 | N1 | H34 | 35.6° | 95.0° |
| C17 | C16 | O14 | H36 | 57.8° | 179.5° |
| O14 | C16 | C17 | C18 | 176.2° | 176.8° |
| O14 | C16 | C17 | N1 | 62.2° | 63.3° |
| O14 | C16 | C17 | H25 | 58.0° | 56.9° |
| H24 | C16 | C17 | C18 | 63.5° | 62.8° |
| H24 | C16 | C17 | N1 | 58.2° | 57.1° |
| H24 | C16 | C17 | H25 | 178.3° | 177.2° |
| H24 | C16 | O14 | H36 | 61.7° | 60.2° |
| C18 | C17 | N1 | H25 | 120.1° | 120.2° |
| C17 | C18 | C19 | O15 | 123.0° | 119.9° |
| C17 | C18 | C19 | H26 | 120.7° | 120.0° |
| C17 | C18 | O15 | H26 | 118.3° | 119.9° |
| C17 | C18 | C19 | C20 | 175.2° | 177.0° |
| C17 | C18 | C19 | O16 | 51.0° | 57.0° |
| C17 | C18 | C19 | H27 | 67.6° | 63.0° |
| C18 | C17 | N1 | C22 | 95.0° | 155.3° |
| C18 | C17 | N1 | H34 | 85.0° | 24.7° |
| N1 | C17 | C18 | C19 | 60.3° | 62.5° |
| N1 | C17 | C18 | O15 | 179.2° | 177.5° |
| N1 | C17 | C18 | H26 | 60.3° | 57.6° |
| C17 | N1 | C22 | C23 | 179.5° | 180.0° |
| C17 | N1 | C22 | H34 | 180.0° | 180.0° |
| C17 | N1 | C22 | O19 | 1.6° | 0.0° |
| H25 | C17 | C18 | C19 | 60.4° | 57.6° |
| H25 | C17 | C18 | O15 | 60.1° | 62.3° |
| H25 | C17 | C18 | H26 | 179.0° | 177.7° |
| H25 | C17 | N1 | C22 | 25.0° | 35.1° |
| H25 | C17 | N1 | H34 | 155.0° | 144.9° |
| C19 | C18 | O15 | H26 | 115.6° | 120.1° |
| C18 | C19 | C20 | O16 | 125.7° | 120.0° |
| C18 | C19 | C20 | H27 | 117.3° | 120.0° |
| C18 | C19 | O16 | H27 | 117.8° | 120.0° |
| C18 | C19 | C20 | C21 | 159.6° | 176.4° |
| C18 | C19 | C20 | O17 | 40.9° | 63.6° |
| C18 | C19 | C20 | H28 | 81.0° | 56.4° |
| C18 | C19 | O16 | H37 | 73.6° | 60.0° |
| O15 | C18 | C19 | C20 | 52.2° | 57.1° |
| O15 | C18 | C19 | O16 | 72.0° | 62.9° |
| O15 | C18 | C19 | H27 | 169.4° | 177.1° |
| C18 | O15 | C14 | O8 | 178.5° | 178.8° |
| H26 | C18 | C19 | C20 | 64.1° | 62.9° |
| H26 | C18 | C19 | O16 | 171.7° | 177.1° |
| H26 | C18 | C19 | H27 | 53.1° | 57.1° |
| C20 | C19 | O16 | H27 | 116.1° | 120.0° |
| C19 | C20 | C21 | O17 | 122.1° | 120.0° |
| C19 | C20 | C21 | H28 | 119.3° | 120.0° |
| C19 | C20 | O17 | H28 | 121.1° | 120.0° |
| C19 | C20 | C21 | O18 | 174.8° | 175.0° |
| C19 | C20 | C21 | H29 | 54.5° | 55.0° |
| C19 | C20 | C21 | H30 | 64.8° | 65.0° |
| C20 | C19 | O16 | H37 | 160.2° | 60.1° |
| C19 | C20 | O17 | H38 | 180.0° | 60.0° |
| O16 | C19 | C20 | C21 | 74.7° | 56.4° |
| O16 | C19 | C20 | O17 | 166.6° | 176.4° |
| O16 | C19 | C20 | H28 | 44.7° | 63.6° |
| H27 | C19 | C20 | C21 | 42.3° | 63.6° |
| H27 | C19 | C20 | O17 | 76.4° | 56.4° |
| H27 | C19 | C20 | H28 | 161.7° | 176.4° |
| H27 | C19 | O16 | H37 | 44.2° | 180.0° |
| C21 | C20 | O17 | H28 | 117.7° | 120.0° |
| C20 | C21 | O18 | H29 | 120.3° | 120.0° |
| C20 | C21 | O18 | H30 | 120.3° | 120.0° |
| C20 | C21 | H29 | H30 | 118.9° | 120.0° |
| C21 | C20 | O17 | H38 | 58.8° | 60.0° |
| C20 | C21 | O18 | H39 | 180.0° | 180.0° |
| O17 | C20 | C21 | O18 | 63.1° | 65.0° |
| O17 | C20 | C21 | H29 | 176.6° | 175.0° |
| O17 | C20 | C21 | H30 | 57.3° | 55.0° |
| H28 | C20 | C21 | O18 | 55.6° | 55.0° |
| H28 | C20 | C21 | H29 | 64.8° | 65.0° |
| H28 | C20 | C21 | H30 | 175.9° | 175.0° |
| H28 | C20 | O17 | H38 | 58.9° | 180.0° |
| O18 | C21 | H29 | H30 | 118.9° | 120.0° |
| H29 | C21 | O18 | H39 | 59.7° | 60.0° |
| H30 | C21 | O18 | H39 | 59.7° | 60.0° |
| C23 | C22 | N1 | O19 | 177.9° | 179.9° |
| C22 | C23 | H31 | H32 | 120.0° | 120.0° |
| C22 | C23 | H31 | H33 | 120.0° | 119.9° |
| C22 | C23 | H32 | H33 | 120.0° | 120.0° |
| C23 | C22 | N1 | H34 | 0.5° | 0.0° |
| N1 | C22 | C23 | H31 | 177.9° | 90.0° |
| N1 | C22 | C23 | H32 | 62.1° | 150.0° |
| N1 | C22 | C23 | H33 | 57.9° | 29.9° |
| O19 | C22 | C23 | H31 | 0.0° | 90.1° |
| O19 | C22 | C23 | H32 | 120.0° | 30.0° |
| O19 | C22 | C23 | H33 | 120.0° | 150.0° |
| O19 | C22 | N1 | H34 | 178.4° | 179.9° |
| H31 | C23 | H32 | H33 | 120.0° | 120.0° |
