PIF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | P1 | sing | 1.61Å | 1.61Å | |
| O13 | P1 | sing | 1.61Å | 1.62Å | |
| P1 | O11 | doub | 1.48Å | 1.51Å | |
| P1 | O12 | sing | 1.61Å | 1.51Å | |
| O2 | C2 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| P4 | O4 | sing | 1.61Å | 1.62Å | |
| O43 | P4 | doub | 1.48Å | 1.51Å | |
| P4 | O41 | sing | 1.61Å | 1.53Å | |
| P4 | O42 | sing | 1.61Å | 1.51Å | |
| O5 | C5 | sing | 1.43Å | 1.45Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O13 | C7 | sing | 1.43Å | 1.42Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| O14 | C8 | sing | 1.45Å | 1.42Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | O15 | sing | 1.45Å | 1.42Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| O16 | C10 | doub | 1.21Å | 1.22Å | |
| O15 | C10 | sing | 1.34Å | 1.45Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C18 | O14 | sing | 1.34Å | 1.46Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C18 | O17 | doub | 1.21Å | 1.22Å | |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| O41 | HO41 | sing | 0.97Å | 0.95Å | |
| O42 | HO42 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 111.1° | 109.5° |
| C6 | C1 | O1 | 103.6° | 109.5° |
| C6 | C1 | H1 | 113.8° | 109.4° |
| C1 | C6 | C5 | 115.4° | 109.5° |
| C1 | C6 | O6 | 109.0° | 109.5° |
| C1 | C6 | H6 | 105.1° | 109.5° |
| C2 | C1 | O1 | 113.8° | 109.5° |
| C2 | C1 | H1 | 103.6° | 109.5° |
| C1 | C2 | O2 | 111.4° | 109.5° |
| C1 | C2 | C3 | 108.3° | 109.5° |
| C1 | C2 | H2 | 110.1° | 109.4° |
| O1 | C1 | H1 | 111.1° | 109.5° |
| C1 | O1 | P1 | 130.8° | 123.0° |
| O1 | P1 | O13 | 96.7° | 109.5° |
| O1 | P1 | O11 | 103.9° | 109.5° |
| O1 | P1 | O12 | 113.3° | 109.5° |
| O13 | P1 | O11 | 111.4° | 109.5° |
| O13 | P1 | O12 | 109.8° | 109.5° |
| P1 | O13 | C7 | 125.0° | 123.0° |
| O11 | P1 | O12 | 119.4° | 109.5° |
| P1 | O12 | HO12 | 109.5° | 114.0° |
| O2 | C2 | C3 | 112.5° | 109.5° |
| O2 | C2 | H2 | 105.6° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C3 | C2 | H2 | 109.0° | 109.4° |
| C2 | C3 | C4 | 114.6° | 109.4° |
| C2 | C3 | O3 | 109.9° | 109.5° |
| C2 | C3 | H3 | 105.3° | 109.5° |
| C4 | C3 | O3 | 108.7° | 109.5° |
| C4 | C3 | H3 | 106.6° | 109.4° |
| C3 | C4 | O4 | 110.9° | 109.5° |
| C3 | C4 | C5 | 115.2° | 109.5° |
| C3 | C4 | H4 | 102.8° | 109.4° |
| O3 | C3 | H3 | 111.6° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O4 | C4 | C5 | 103.5° | 109.5° |
| O4 | C4 | H4 | 114.6° | 109.5° |
| C4 | O4 | P4 | 121.6° | 123.0° |
| C5 | C4 | H4 | 110.3° | 109.5° |
| C4 | C5 | O5 | 107.6° | 109.5° |
| C4 | C5 | C6 | 113.9° | 109.5° |
| C4 | C5 | H5 | 107.6° | 109.4° |
| O4 | P4 | O43 | 104.0° | 109.4° |
| O4 | P4 | O41 | 102.5° | 109.5° |
| O4 | P4 | O42 | 100.9° | 109.5° |
| O43 | P4 | O41 | 116.1° | 109.5° |
| O43 | P4 | O42 | 113.6° | 109.5° |
| O41 | P4 | O42 | 116.7° | 109.5° |
| P4 | O41 | HO41 | 109.5° | 114.0° |
| P4 | O42 | HO42 | 109.5° | 114.0° |
| O5 | C5 | C6 | 109.1° | 109.5° |
| O5 | C5 | H5 | 112.6° | 109.5° |
| C5 | O5 | HO5 | 109.5° | 114.0° |
| C6 | C5 | H5 | 106.1° | 109.5° |
| C5 | C6 | O6 | 107.6° | 109.4° |
| C5 | C6 | H6 | 106.6° | 109.4° |
| O6 | C6 | H6 | 113.2° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.1° |
| O13 | C7 | C8 | 109.3° | 109.4° |
| O13 | C7 | H7 | 109.5° | 109.5° |
| O13 | C7 | H7A | 109.5° | 109.5° |
| C8 | C7 | H7 | 109.5° | 109.4° |
| C8 | C7 | H7A | 109.5° | 109.4° |
| C7 | C8 | O14 | 112.0° | 109.5° |
| C7 | C8 | C9 | 110.7° | 109.5° |
| C7 | C8 | H8 | 106.1° | 109.5° |
| H7 | C7 | H7A | 109.4° | 109.5° |
| O14 | C8 | C9 | 107.0° | 109.5° |
| O14 | C8 | H8 | 109.9° | 109.5° |
| C8 | O14 | C18 | 114.0° | 117.0° |
| C9 | C8 | H8 | 111.2° | 109.4° |
| C8 | C9 | O15 | 109.8° | 109.5° |
| C8 | C9 | H9 | 109.4° | 109.5° |
| C8 | C9 | H9A | 109.4° | 109.5° |
| O15 | C9 | H9 | 109.4° | 109.5° |
| O15 | C9 | H9A | 109.4° | 109.4° |
| C9 | O15 | C10 | 118.7° | 117.0° |
| H9 | C9 | H9A | 109.6° | 109.5° |
| O16 | C10 | O15 | 116.3° | 120.0° |
| O16 | C10 | C11 | 123.2° | 120.0° |
| O15 | C10 | C11 | 120.4° | 120.0° |
| C10 | C11 | C12 | 113.7° | 109.5° |
| C10 | C11 | H11 | 108.1° | 109.4° |
| C10 | C11 | H11A | 108.1° | 109.5° |
| C12 | C11 | H11 | 108.1° | 109.4° |
| C12 | C11 | H11A | 108.1° | 109.5° |
| C11 | C12 | C13 | 112.6° | 109.5° |
| C11 | C12 | H12 | 108.4° | 109.5° |
| C11 | C12 | H12A | 108.4° | 109.5° |
| H11 | C11 | H11A | 110.8° | 109.5° |
| C13 | C12 | H12 | 108.4° | 109.5° |
| C13 | C12 | H12A | 108.5° | 109.4° |
| C12 | C13 | C14 | 114.2° | 109.5° |
| C12 | C13 | H13 | 107.9° | 109.4° |
| C12 | C13 | H13A | 107.9° | 109.4° |
| H12 | C12 | H12A | 110.5° | 109.4° |
| C14 | C13 | H13 | 107.9° | 109.5° |
| C14 | C13 | H13A | 107.9° | 109.5° |
| C13 | C14 | C15 | 111.0° | 109.5° |
| C13 | C14 | H14 | 109.0° | 109.5° |
| C13 | C14 | H14A | 109.0° | 109.5° |
| H13 | C13 | H13A | 111.0° | 109.4° |
| C15 | C14 | H14 | 109.0° | 109.5° |
| C15 | C14 | H14A | 109.0° | 109.5° |
| C14 | C15 | C16 | 112.4° | 109.5° |
| C14 | C15 | H15 | 108.5° | 109.4° |
| C14 | C15 | H15A | 108.5° | 109.5° |
| H14 | C14 | H14A | 110.0° | 109.4° |
| O14 | C18 | O17 | 119.8° | 120.0° |
| O14 | C18 | C19 | 119.8° | 120.0° |
| C16 | C15 | H15 | 108.5° | 109.5° |
| C16 | C15 | H15A | 108.5° | 109.5° |
| C15 | C16 | C17 | 112.3° | 109.5° |
| C15 | C16 | H16 | 108.5° | 109.5° |
| C15 | C16 | H16A | 108.5° | 109.5° |
| H15 | C15 | H15A | 110.4° | 109.4° |
| C17 | C16 | H16 | 108.5° | 109.5° |
| C17 | C16 | H16A | 108.5° | 109.5° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| C16 | C17 | H17A | 109.5° | 109.5° |
| C16 | C17 | H17B | 109.5° | 109.5° |
| H16 | C16 | H16A | 110.4° | 109.4° |
| H17 | C17 | H17A | 109.5° | 109.4° |
| H17 | C17 | H17B | 109.5° | 109.4° |
| H17A | C17 | H17B | 109.5° | 109.5° |
| O17 | C18 | C19 | 120.4° | 120.0° |
| C18 | C19 | C20 | 109.8° | 109.5° |
| C18 | C19 | H19 | 109.4° | 109.4° |
| C18 | C19 | H19A | 109.3° | 109.5° |
| C20 | C19 | H19 | 109.4° | 109.5° |
| C20 | C19 | H19A | 109.4° | 109.5° |
| C19 | C20 | C21 | 112.6° | 109.5° |
| C19 | C20 | H20 | 108.4° | 109.4° |
| C19 | C20 | H20A | 108.4° | 109.5° |
| H19 | C19 | H19A | 109.6° | 109.5° |
| C21 | C20 | H20 | 108.4° | 109.4° |
| C21 | C20 | H20A | 108.4° | 109.5° |
| C20 | C21 | C22 | 110.9° | 109.5° |
| C20 | C21 | H21 | 109.0° | 109.4° |
| C20 | C21 | H21A | 109.0° | 109.5° |
| H20 | C20 | H20A | 110.5° | 109.5° |
| C22 | C21 | H21 | 109.0° | 109.5° |
| C22 | C21 | H21A | 109.0° | 109.5° |
| C21 | C22 | C23 | 113.6° | 109.5° |
| C21 | C22 | H22 | 108.1° | 109.5° |
| C21 | C22 | H22A | 108.1° | 109.5° |
| H21 | C21 | H21A | 110.0° | 109.5° |
| C23 | C22 | H22 | 108.1° | 109.4° |
| C23 | C22 | H22A | 108.1° | 109.5° |
| C22 | C23 | C24 | 112.5° | 109.5° |
| C22 | C23 | H23 | 108.4° | 109.4° |
| C22 | C23 | H23A | 108.4° | 109.5° |
| H22 | C22 | H22A | 110.8° | 109.4° |
| C24 | C23 | H23 | 108.5° | 109.4° |
| C24 | C23 | H23A | 108.5° | 109.5° |
| C23 | C24 | C25 | 110.9° | 109.5° |
| C23 | C24 | H24 | 109.0° | 109.5° |
| C23 | C24 | H24A | 109.0° | 109.5° |
| H23 | C23 | H23A | 110.5° | 109.5° |
| C25 | C24 | H24 | 109.0° | 109.5° |
| C25 | C24 | H24A | 109.0° | 109.4° |
| C24 | C25 | H25 | 109.5° | 109.5° |
| C24 | C25 | H25A | 109.5° | 109.4° |
| C24 | C25 | H25B | 109.5° | 109.5° |
| H24 | C24 | H24A | 110.0° | 109.5° |
| H25 | C25 | H25A | 109.4° | 109.5° |
| H25 | C25 | H25B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | O1 | 116.5° | 120.0° |
| C6 | C1 | C2 | H1 | 122.6° | 120.0° |
| C6 | C1 | O1 | H1 | 122.6° | 119.9° |
| C6 | C1 | O1 | P1 | 174.8° | 120.0° |
| C6 | C1 | C2 | O2 | 65.7° | 60.0° |
| C6 | C1 | C2 | C3 | 58.4° | 60.0° |
| C6 | C1 | C2 | H2 | 177.4° | 180.0° |
| C1 | C6 | C5 | C4 | 42.8° | 60.0° |
| C1 | C6 | C5 | O5 | 163.1° | 180.0° |
| C1 | C6 | C5 | O6 | 121.9° | 120.0° |
| C1 | C6 | C5 | H6 | 116.3° | 120.0° |
| C1 | C6 | C5 | H5 | 75.4° | 60.0° |
| C1 | C6 | O6 | H6 | 116.6° | 120.0° |
| C1 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C2 | C1 | O1 | H1 | 116.5° | 120.1° |
| C2 | C1 | O1 | P1 | 64.4° | 120.0° |
| C1 | C2 | O2 | C3 | 121.8° | 120.0° |
| C1 | C2 | O2 | H2 | 119.5° | 120.0° |
| C1 | C2 | C3 | H2 | 119.7° | 119.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 54.7° | 60.0° |
| C1 | C2 | C3 | O3 | 177.5° | 180.0° |
| C1 | C2 | C3 | H3 | 62.1° | 59.9° |
| C2 | C1 | C6 | C5 | 54.6° | 60.0° |
| C2 | C1 | C6 | O6 | 175.8° | 180.0° |
| C2 | C1 | C6 | H6 | 62.5° | 59.9° |
| C1 | O1 | P1 | O13 | 95.7° | 175.0° |
| C1 | O1 | P1 | O11 | 150.2° | 55.0° |
| C1 | O1 | P1 | O12 | 19.2° | 65.0° |
| O1 | C1 | C2 | O2 | 50.8° | 60.0° |
| O1 | C1 | C2 | C3 | 174.9° | 180.0° |
| O1 | C1 | C2 | H2 | 66.1° | 60.0° |
| O1 | C1 | C6 | C5 | 177.2° | 180.0° |
| O1 | C1 | C6 | O6 | 61.6° | 60.0° |
| O1 | C1 | C6 | H6 | 60.1° | 60.1° |
| H1 | C1 | O1 | P1 | 52.2° | 0.1° |
| H1 | C1 | C2 | O2 | 171.6° | 179.9° |
| H1 | C1 | C2 | C3 | 64.2° | 59.9° |
| H1 | C1 | C2 | H2 | 54.8° | 60.0° |
| H1 | C1 | C6 | C5 | 61.9° | 60.0° |
| H1 | C1 | C6 | O6 | 59.2° | 60.0° |
| H1 | C1 | C6 | H6 | 179.1° | 180.0° |
| O1 | P1 | O13 | O11 | 107.8° | 120.0° |
| O1 | P1 | O13 | O12 | 117.7° | 120.0° |
| O1 | P1 | O11 | O12 | 127.3° | 120.0° |
| O1 | P1 | O13 | C7 | 178.6° | 175.0° |
| O1 | P1 | O12 | HO12 | 122.9° | 60.0° |
| O13 | P1 | O11 | O12 | 129.6° | 120.0° |
| P1 | O13 | C7 | C8 | 96.3° | 180.0° |
| P1 | O13 | C7 | H7 | 23.7° | 60.0° |
| P1 | O13 | C7 | H7A | 143.7° | 60.0° |
| O13 | P1 | O12 | HO12 | 130.3° | 60.0° |
| O11 | P1 | O13 | C7 | 70.7° | 55.0° |
| O11 | P1 | O12 | HO12 | 0.0° | 180.0° |
| O12 | P1 | O13 | C7 | 63.7° | 65.0° |
| O2 | C2 | C3 | H2 | 116.8° | 120.0° |
| O2 | C2 | C3 | C4 | 68.8° | 60.0° |
| O2 | C2 | C3 | O3 | 54.0° | 60.0° |
| O2 | C2 | C3 | H3 | 174.3° | 180.0° |
| C3 | C2 | O2 | HO2 | 58.2° | 60.0° |
| C2 | C3 | C4 | O3 | 123.4° | 120.0° |
| C2 | C3 | C4 | H3 | 116.1° | 120.0° |
| C2 | C3 | O3 | H3 | 116.5° | 120.1° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.1° |
| C2 | C3 | C4 | O4 | 162.1° | 180.0° |
| C2 | C3 | C4 | C5 | 45.0° | 60.0° |
| C2 | C3 | C4 | H4 | 75.0° | 60.0° |
| H2 | C2 | O2 | HO2 | 60.5° | 60.0° |
| H2 | C2 | C3 | C4 | 174.4° | 180.0° |
| H2 | C2 | C3 | O3 | 62.8° | 60.1° |
| H2 | C2 | C3 | H3 | 57.5° | 60.0° |
| C4 | C3 | O3 | H3 | 117.3° | 120.0° |
| C4 | C3 | O3 | HO3 | 53.9° | 180.0° |
| C3 | C4 | O4 | C5 | 124.1° | 120.0° |
| C3 | C4 | O4 | H4 | 115.8° | 120.0° |
| C3 | C4 | C5 | H4 | 115.7° | 120.0° |
| C3 | C4 | O4 | P4 | 104.6° | 120.0° |
| C3 | C4 | C5 | O5 | 158.4° | 180.0° |
| C3 | C4 | C5 | C6 | 37.3° | 60.0° |
| C3 | C4 | C5 | H5 | 80.0° | 60.0° |
| O3 | C3 | C4 | O4 | 74.4° | 60.0° |
| O3 | C3 | C4 | C5 | 168.4° | 180.0° |
| O3 | C3 | C4 | H4 | 48.5° | 60.0° |
| H3 | C3 | O3 | HO3 | 63.5° | 60.0° |
| H3 | C3 | C4 | O4 | 46.0° | 60.0° |
| H3 | C3 | C4 | C5 | 71.1° | 60.0° |
| H3 | C3 | C4 | H4 | 168.9° | 180.0° |
| O4 | C4 | C5 | H4 | 123.0° | 120.0° |
| C4 | O4 | P4 | O43 | 68.9° | 55.0° |
| C4 | O4 | P4 | O41 | 52.4° | 175.0° |
| C4 | O4 | P4 | O42 | 173.2° | 65.0° |
| O4 | C4 | C5 | O5 | 80.3° | 60.0° |
| O4 | C4 | C5 | C6 | 158.5° | 180.0° |
| O4 | C4 | C5 | H5 | 41.2° | 60.0° |
| C5 | C4 | O4 | P4 | 131.4° | 120.0° |
| C4 | C5 | O5 | C6 | 124.1° | 120.0° |
| C4 | C5 | O5 | H5 | 118.4° | 120.0° |
| C4 | C5 | C6 | H5 | 118.2° | 119.9° |
| C4 | C5 | O5 | HO5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O6 | 164.7° | 180.0° |
| C4 | C5 | C6 | H6 | 73.5° | 60.0° |
| H4 | C4 | O4 | P4 | 11.2° | 0.0° |
| H4 | C4 | C5 | O5 | 42.7° | 60.0° |
| H4 | C4 | C5 | C6 | 78.4° | 60.0° |
| H4 | C4 | C5 | H5 | 164.3° | 180.0° |
| O4 | P4 | O43 | O41 | 111.8° | 120.0° |
| O4 | P4 | O43 | O42 | 108.7° | 119.9° |
| O4 | P4 | O41 | O42 | 109.1° | 120.0° |
| O4 | P4 | O41 | HO41 | 112.6° | 180.0° |
| O4 | P4 | O42 | HO42 | 110.6° | 60.1° |
| O43 | P4 | O41 | O42 | 138.3° | 120.0° |
| O43 | P4 | O41 | HO41 | 0.0° | 60.0° |
| O43 | P4 | O42 | HO42 | 0.0° | 180.0° |
| O41 | P4 | O42 | HO42 | 139.3° | 60.0° |
| O42 | P4 | O41 | HO41 | 138.3° | 60.0° |
| O5 | C5 | C6 | H5 | 121.5° | 120.0° |
| O5 | C5 | C6 | O6 | 75.0° | 60.0° |
| O5 | C5 | C6 | H6 | 46.8° | 60.0° |
| C6 | C5 | O5 | HO5 | 55.9° | 60.0° |
| C5 | C6 | O6 | H6 | 117.6° | 120.0° |
| C5 | C6 | O6 | HO6 | 54.2° | 60.0° |
| H5 | C5 | O5 | HO5 | 61.5° | 60.1° |
| H5 | C5 | C6 | O6 | 46.5° | 60.0° |
| H5 | C5 | C6 | H6 | 168.3° | 180.0° |
| H6 | C6 | O6 | HO6 | 63.4° | 59.9° |
| O13 | C7 | C8 | H7 | 120.0° | 120.0° |
| O13 | C7 | C8 | H7A | 120.0° | 120.0° |
| O13 | C7 | H7 | H7A | 120.1° | 120.1° |
| O13 | C7 | C8 | O14 | 78.5° | 65.0° |
| O13 | C7 | C8 | C9 | 162.2° | 175.0° |
| O13 | C7 | C8 | H8 | 41.4° | 55.0° |
| C8 | C7 | H7 | H7A | 120.1° | 120.0° |
| C7 | C8 | O14 | C9 | 121.5° | 120.0° |
| C7 | C8 | O14 | H8 | 117.7° | 120.0° |
| C7 | C8 | C9 | H8 | 117.7° | 120.0° |
| C7 | C8 | C9 | O15 | 38.4° | 175.0° |
| C7 | C8 | C9 | H9 | 158.4° | 55.0° |
| C7 | C8 | C9 | H9A | 81.6° | 65.0° |
| C7 | C8 | O14 | C18 | 152.6° | 150.0° |
| H7 | C7 | C8 | O14 | 161.5° | 55.0° |
| H7 | C7 | C8 | C9 | 42.2° | 65.0° |
| H7 | C7 | C8 | H8 | 78.6° | 175.0° |
| H7A | C7 | C8 | O14 | 41.5° | 175.0° |
| H7A | C7 | C8 | C9 | 77.9° | 55.0° |
| H7A | C7 | C8 | H8 | 161.4° | 65.0° |
| O14 | C8 | C9 | H8 | 120.0° | 120.0° |
| O14 | C8 | C9 | O15 | 83.9° | 64.9° |
| O14 | C8 | C9 | H9 | 36.1° | 175.0° |
| O14 | C8 | C9 | H9A | 156.1° | 55.0° |
| C8 | O14 | C18 | O17 | 15.1° | 0.0° |
| C8 | O14 | C18 | C19 | 165.1° | 180.0° |
| C8 | C9 | O15 | H9 | 120.0° | 120.1° |
| C8 | C9 | O15 | H9A | 120.0° | 120.0° |
| C8 | C9 | H9 | H9A | 119.9° | 120.0° |
| C8 | C9 | O15 | C10 | 152.2° | 180.0° |
| C9 | C8 | O14 | C18 | 85.9° | 90.0° |
| H8 | C8 | C9 | O15 | 156.2° | 55.0° |
| H8 | C8 | C9 | H9 | 83.9° | 65.0° |
| H8 | C8 | C9 | H9A | 36.2° | 175.0° |
| H8 | C8 | O14 | C18 | 34.9° | 30.0° |
| O15 | C9 | H9 | H9A | 119.9° | 119.9° |
| C9 | O15 | C10 | O16 | 131.9° | 0.0° |
| C9 | O15 | C10 | C11 | 48.2° | 179.9° |
| H9 | C9 | O15 | C10 | 32.2° | 59.9° |
| H9A | C9 | O15 | C10 | 87.7° | 60.0° |
| O16 | C10 | O15 | C11 | 179.9° | 180.0° |
| O16 | C10 | C11 | C12 | 10.8° | 0.1° |
| O16 | C10 | C11 | H11 | 130.8° | 120.0° |
| O16 | C10 | C11 | H11A | 109.2° | 120.0° |
| O15 | C10 | C11 | C12 | 169.3° | 180.0° |
| O15 | C10 | C11 | H11 | 49.3° | 60.0° |
| O15 | C10 | C11 | H11A | 70.7° | 60.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 120.0° | 120.0° |
| C10 | C11 | H11 | H11A | 118.3° | 120.0° |
| C10 | C11 | C12 | C13 | 157.5° | 180.0° |
| C10 | C11 | C12 | H12 | 37.5° | 60.0° |
| C10 | C11 | C12 | H12A | 82.5° | 60.0° |
| C12 | C11 | H11 | H11A | 118.3° | 120.0° |
| C11 | C12 | C13 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12A | 118.7° | 120.0° |
| C11 | C12 | C13 | C14 | 110.0° | 180.0° |
| C11 | C12 | C13 | H13 | 10.0° | 59.9° |
| C11 | C12 | C13 | H13A | 130.0° | 60.0° |
| H11 | C11 | C12 | C13 | 82.5° | 60.0° |
| H11 | C11 | C12 | H12 | 157.5° | 180.0° |
| H11 | C11 | C12 | H12A | 37.5° | 60.0° |
| H11A | C11 | C12 | C13 | 37.5° | 60.0° |
| H11A | C11 | C12 | H12 | 82.5° | 60.0° |
| H11A | C11 | C12 | H12A | 157.5° | 180.0° |
| C13 | C12 | H12 | H12A | 118.7° | 119.9° |
| C12 | C13 | C14 | H13 | 120.0° | 120.0° |
| C12 | C13 | C14 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13A | 118.1° | 119.9° |
| C12 | C13 | C14 | C15 | 161.0° | 180.0° |
| C12 | C13 | C14 | H14 | 79.0° | 60.0° |
| C12 | C13 | C14 | H14A | 41.0° | 60.0° |
| H12 | C12 | C13 | C14 | 130.0° | 60.0° |
| H12 | C12 | C13 | H13 | 110.0° | 180.0° |
| H12 | C12 | C13 | H13A | 10.0° | 60.1° |
| H12A | C12 | C13 | C14 | 10.0° | 60.0° |
| H12A | C12 | C13 | H13 | 130.0° | 60.1° |
| H12A | C12 | C13 | H13A | 110.0° | NaN° |
| C14 | C13 | H13 | H13A | 118.0° | 120.0° |
| C13 | C14 | C15 | H14 | 120.0° | 120.0° |
| C13 | C14 | C15 | H14A | 120.0° | 120.1° |
| C13 | C14 | H14 | H14A | 119.4° | 120.0° |
| C13 | C14 | C15 | C16 | 175.4° | NaN° |
| C13 | C14 | C15 | H15 | 55.4° | 60.0° |
| C13 | C14 | C15 | H15A | 64.6° | 59.9° |
| H13 | C13 | C14 | C15 | 41.0° | 60.0° |
| H13 | C13 | C14 | H14 | 161.0° | 180.0° |
| H13 | C13 | C14 | H14A | 79.0° | 60.0° |
| H13A | C13 | C14 | C15 | 79.0° | 60.0° |
| H13A | C13 | C14 | H14 | 41.0° | 60.0° |
| H13A | C13 | C14 | H14A | 161.0° | 180.0° |
| C15 | C14 | H14 | H14A | 119.4° | 120.0° |
| C14 | C15 | C16 | H15 | 120.0° | 120.0° |
| C14 | C15 | C16 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15A | 118.8° | 119.9° |
| C14 | C15 | C16 | C17 | 146.2° | 180.0° |
| C14 | C15 | C16 | H16 | 93.8° | 60.0° |
| C14 | C15 | C16 | H16A | 26.2° | 60.0° |
| H14 | C14 | C15 | C16 | 64.6° | 60.0° |
| H14 | C14 | C15 | H15 | 175.4° | 180.0° |
| H14 | C14 | C15 | H15A | 55.4° | 60.1° |
| H14A | C14 | C15 | C16 | 55.4° | 59.9° |
| H14A | C14 | C15 | H15 | 64.6° | 60.1° |
| H14A | C14 | C15 | H15A | 175.4° | 180.0° |
| O14 | C18 | O17 | C19 | 179.8° | 180.0° |
| O14 | C18 | C19 | C20 | 115.9° | 180.0° |
| O14 | C18 | C19 | H19 | 4.1° | 60.0° |
| O14 | C18 | C19 | H19A | 124.1° | 60.0° |
| C16 | C15 | H15 | H15A | 118.8° | 120.0° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16A | 118.8° | 120.0° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C15 | C16 | C17 | H17A | 60.0° | 60.0° |
| C15 | C16 | C17 | H17B | 60.0° | 60.0° |
| H15 | C15 | C16 | C17 | 26.2° | 60.0° |
| H15 | C15 | C16 | H16 | 146.2° | 180.0° |
| H15 | C15 | C16 | H16A | 93.8° | 60.0° |
| H15A | C15 | C16 | C17 | 93.8° | 60.0° |
| H15A | C15 | C16 | H16 | 26.2° | 60.0° |
| H15A | C15 | C16 | H16A | 146.3° | 180.0° |
| C17 | C16 | H16 | H16A | 118.8° | 120.0° |
| C16 | C17 | H17 | H17A | 120.0° | 120.0° |
| C16 | C17 | H17 | H17B | 120.0° | 120.0° |
| C16 | C17 | H17A | H17B | 120.0° | 120.1° |
| H16 | C16 | C17 | H17 | 60.0° | 60.0° |
| H16 | C16 | C17 | H17A | 180.0° | 180.0° |
| H16 | C16 | C17 | H17B | 60.0° | 60.0° |
| H16A | C16 | C17 | H17 | 60.0° | 60.0° |
| H16A | C16 | C17 | H17A | 60.0° | 60.0° |
| H16A | C16 | C17 | H17B | 180.0° | 179.9° |
| H17 | C17 | H17A | H17B | 120.0° | 119.9° |
| O17 | C18 | C19 | C20 | 64.3° | 0.0° |
| O17 | C18 | C19 | H19 | 175.7° | 120.0° |
| O17 | C18 | C19 | H19A | 55.7° | 120.0° |
| C18 | C19 | C20 | H19 | 120.0° | 120.0° |
| C18 | C19 | C20 | H19A | 120.0° | 120.0° |
| C18 | C19 | H19 | H19A | 119.9° | 120.0° |
| C18 | C19 | C20 | C21 | 62.7° | 180.0° |
| C18 | C19 | C20 | H20 | 177.3° | 60.0° |
| C18 | C19 | C20 | H20A | 57.3° | 59.9° |
| C20 | C19 | H19 | H19A | 119.9° | 120.0° |
| C19 | C20 | C21 | H20 | 120.0° | 119.9° |
| C19 | C20 | C21 | H20A | 120.0° | 120.1° |
| C19 | C20 | H20 | H20A | 118.7° | 120.0° |
| C19 | C20 | C21 | C22 | 144.3° | 180.0° |
| C19 | C20 | C21 | H21 | 95.8° | 60.0° |
| C19 | C20 | C21 | H21A | 24.2° | 60.0° |
| H19 | C19 | C20 | C21 | 57.3° | 60.1° |
| H19 | C19 | C20 | H20 | 62.7° | 180.0° |
| H19 | C19 | C20 | H20A | 177.3° | 60.0° |
| H19A | C19 | C20 | C21 | 177.3° | 60.0° |
| H19A | C19 | C20 | H20 | 57.3° | 59.9° |
| H19A | C19 | C20 | H20A | 62.7° | 179.9° |
| C21 | C20 | H20 | H20A | 118.7° | 120.0° |
| C20 | C21 | C22 | H21 | 120.0° | 120.0° |
| C20 | C21 | C22 | H21A | 120.0° | 120.0° |
| C20 | C21 | H21 | H21A | 119.4° | 120.0° |
| C20 | C21 | C22 | C23 | 166.7° | 180.0° |
| C20 | C21 | C22 | H22 | 73.3° | 60.0° |
| C20 | C21 | C22 | H22A | 46.7° | 59.9° |
| H20 | C20 | C21 | C22 | 24.3° | 60.1° |
| H20 | C20 | C21 | H21 | 144.3° | 180.0° |
| H20 | C20 | C21 | H21A | 95.7° | 60.0° |
| H20A | C20 | C21 | C22 | 95.8° | 59.9° |
| H20A | C20 | C21 | H21 | 24.2° | 60.1° |
| H20A | C20 | C21 | H21A | 144.2° | 179.9° |
| C22 | C21 | H21 | H21A | 119.5° | 120.0° |
| C21 | C22 | C23 | H22 | 120.0° | 120.0° |
| C21 | C22 | C23 | H22A | 120.0° | 120.1° |
| C21 | C22 | H22 | H22A | 118.3° | 120.0° |
| C21 | C22 | C23 | C24 | 111.5° | 180.0° |
| C21 | C22 | C23 | H23 | 128.5° | 60.1° |
| C21 | C22 | C23 | H23A | 8.5° | 60.0° |
| H21 | C21 | C22 | C23 | 46.7° | 60.0° |
| H21 | C21 | C22 | H22 | 166.7° | 180.0° |
| H21 | C21 | C22 | H22A | 73.3° | 60.0° |
| H21A | C21 | C22 | C23 | 73.3° | 60.0° |
| H21A | C21 | C22 | H22 | 46.7° | 60.0° |
| H21A | C21 | C22 | H22A | 166.7° | 180.0° |
| C23 | C22 | H22 | H22A | 118.3° | 120.0° |
| C22 | C23 | C24 | H23 | 120.0° | 119.9° |
| C22 | C23 | C24 | H23A | 120.0° | 120.0° |
| C22 | C23 | H23 | H23A | 118.7° | 120.0° |
| C22 | C23 | C24 | C25 | 167.4° | 180.0° |
| C22 | C23 | C24 | H24 | 72.6° | 60.0° |
| C22 | C23 | C24 | H24A | 47.4° | 60.0° |
| H22 | C22 | C23 | C24 | 8.5° | 60.0° |
| H22 | C22 | C23 | H23 | 111.5° | 180.0° |
| H22 | C22 | C23 | H23A | 128.5° | 60.0° |
| H22A | C22 | C23 | C24 | 128.5° | 59.9° |
| H22A | C22 | C23 | H23 | 8.5° | 60.0° |
| H22A | C22 | C23 | H23A | 111.5° | 179.9° |
| C24 | C23 | H23 | H23A | 118.8° | 120.0° |
| C23 | C24 | C25 | H24 | 120.0° | 120.0° |
| C23 | C24 | C25 | H24A | 120.0° | 120.0° |
| C23 | C24 | H24 | H24A | 119.4° | 120.0° |
| C23 | C24 | C25 | H25 | 180.0° | 60.0° |
| C23 | C24 | C25 | H25A | 60.0° | 60.0° |
| C23 | C24 | C25 | H25B | 60.0° | 180.0° |
| H23 | C23 | C24 | C25 | 47.4° | 60.0° |
| H23 | C23 | C24 | H24 | 167.4° | 180.0° |
| H23 | C23 | C24 | H24A | 72.6° | 60.0° |
| H23A | C23 | C24 | C25 | 72.6° | 60.0° |
| H23A | C23 | C24 | H24 | 47.4° | 60.0° |
| H23A | C23 | C24 | H24A | 167.4° | 180.0° |
| C25 | C24 | H24 | H24A | 119.4° | 120.0° |
| C24 | C25 | H25 | H25A | 120.0° | 119.9° |
| C24 | C25 | H25 | H25B | 120.0° | 120.0° |
| C24 | C25 | H25A | H25B | 120.0° | 120.0° |
| H24 | C24 | C25 | H25 | 60.0° | 180.0° |
| H24 | C24 | C25 | H25A | 180.0° | 60.0° |
| H24 | C24 | C25 | H25B | 60.0° | 60.0° |
| H24A | C24 | C25 | H25 | 60.0° | 60.0° |
| H24A | C24 | C25 | H25A | 60.0° | 180.0° |
| H24A | C24 | C25 | H25B | 179.9° | 60.0° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
