PE4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| O2 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | O3 | sing | 1.43Å | 1.41Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| O3 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | O4 | sing | 1.43Å | 1.42Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| O4 | C7 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | O5 | sing | 1.43Å | 1.43Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| O5 | C9 | sing | 1.43Å | 1.37Å | |
| C9 | C10 | sing | 1.53Å | 1.49Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | O6 | sing | 1.43Å | 1.37Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| O6 | C11 | sing | 1.43Å | 1.41Å | |
| C11 | C12 | sing | 1.53Å | 1.47Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | O7 | sing | 1.43Å | 1.41Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| O7 | C13 | sing | 1.43Å | 1.42Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | O8 | sing | 1.43Å | 1.42Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| O8 | C15 | sing | 1.43Å | 1.42Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | HO1 | 109.8° | 106.8° |
| O1 | C1 | C2 | 109.8° | 109.5° |
| O1 | C1 | H11 | 112.1° | 109.5° |
| O1 | C1 | H12 | 112.1° | 109.5° |
| C2 | C1 | H11 | 112.2° | 109.5° |
| C2 | C1 | H12 | 112.2° | 109.5° |
| C1 | C2 | O2 | 110.0° | 109.4° |
| C1 | C2 | H21 | 112.0° | 109.5° |
| C1 | C2 | H22 | 112.0° | 109.5° |
| H11 | C1 | H12 | 98.2° | 109.5° |
| O2 | C2 | H21 | 112.1° | 109.5° |
| O2 | C2 | H22 | 112.0° | 109.4° |
| C2 | O2 | C3 | 115.0° | 106.7° |
| H21 | C2 | H22 | 98.4° | 109.5° |
| O2 | C3 | C4 | 113.7° | 109.5° |
| O2 | C3 | H31 | 110.6° | 109.5° |
| O2 | C3 | H32 | 110.6° | 109.4° |
| C4 | C3 | H31 | 110.7° | 109.5° |
| C4 | C3 | H32 | 110.7° | 109.4° |
| C3 | C4 | O3 | 113.2° | 109.5° |
| C3 | C4 | H41 | 110.8° | 109.4° |
| C3 | C4 | H42 | 110.8° | 109.5° |
| H31 | C3 | H32 | 99.6° | 109.5° |
| O3 | C4 | H41 | 110.9° | 109.4° |
| O3 | C4 | H42 | 110.9° | 109.5° |
| C4 | O3 | C5 | 116.2° | 106.8° |
| H41 | C4 | H42 | 99.5° | 109.5° |
| O3 | C5 | C6 | 109.4° | 109.4° |
| O3 | C5 | H51 | 112.2° | 109.5° |
| O3 | C5 | H52 | 112.2° | 109.5° |
| C6 | C5 | H51 | 112.2° | 109.5° |
| C6 | C5 | H52 | 112.2° | 109.5° |
| C5 | C6 | O4 | 113.8° | 109.4° |
| C5 | C6 | H61 | 110.6° | 109.5° |
| C5 | C6 | H62 | 110.6° | 109.5° |
| H51 | C5 | H52 | 98.2° | 109.4° |
| O4 | C6 | H61 | 110.7° | 109.5° |
| O4 | C6 | H62 | 110.7° | 109.4° |
| C6 | O4 | C7 | 116.7° | 106.8° |
| H61 | C6 | H62 | 99.6° | 109.4° |
| O4 | C7 | C8 | 118.5° | 109.5° |
| O4 | C7 | H71 | 109.0° | 109.4° |
| O4 | C7 | H72 | 109.0° | 109.5° |
| C8 | C7 | H71 | 109.0° | 109.5° |
| C8 | C7 | H72 | 108.9° | 109.5° |
| C7 | C8 | O5 | 113.9° | 109.4° |
| C7 | C8 | H81 | 110.6° | 109.5° |
| C7 | C8 | H82 | 110.6° | 109.5° |
| H71 | C7 | H72 | 101.1° | 109.5° |
| O5 | C8 | H81 | 110.6° | 109.5° |
| O5 | C8 | H82 | 110.6° | 109.5° |
| C8 | O5 | C9 | 110.4° | 106.7° |
| H81 | C8 | H82 | 99.8° | 109.4° |
| O5 | C9 | C10 | 107.2° | 109.5° |
| O5 | C9 | H91 | 113.1° | 109.5° |
| O5 | C9 | H92 | 113.1° | 109.5° |
| C10 | C9 | H91 | 113.0° | 109.4° |
| C10 | C9 | H92 | 113.0° | 109.4° |
| C9 | C10 | O6 | 108.0° | 109.4° |
| C9 | C10 | H101 | 112.8° | 109.5° |
| C9 | C10 | H102 | 112.8° | 109.5° |
| H91 | C9 | H92 | 97.5° | 109.4° |
| O6 | C10 | H101 | 112.7° | 109.5° |
| O6 | C10 | H102 | 112.7° | 109.4° |
| C10 | O6 | C11 | 111.1° | 106.8° |
| H101 | C10 | H102 | 97.7° | 109.4° |
| O6 | C11 | C12 | 97.9° | 109.5° |
| O6 | C11 | H111 | 116.7° | 109.5° |
| O6 | C11 | H112 | 116.7° | 109.5° |
| C12 | C11 | H111 | 116.7° | 109.4° |
| C12 | C11 | H112 | 116.7° | 109.5° |
| C11 | C12 | O7 | 107.8° | 109.5° |
| C11 | C12 | H121 | 112.9° | 109.5° |
| C11 | C12 | H122 | 112.8° | 109.5° |
| H111 | C11 | H112 | 93.6° | 109.4° |
| O7 | C12 | H121 | 112.8° | 109.5° |
| O7 | C12 | H122 | 112.8° | 109.5° |
| C12 | O7 | C13 | 111.7° | 106.8° |
| H121 | C12 | H122 | 97.7° | 109.4° |
| O7 | C13 | C14 | 113.2° | 109.4° |
| O7 | C13 | H131 | 110.8° | 109.4° |
| O7 | C13 | H132 | 110.8° | 109.5° |
| C14 | C13 | H131 | 110.8° | 109.5° |
| C14 | C13 | H132 | 110.8° | 109.5° |
| C13 | C14 | O8 | 106.9° | 109.5° |
| C13 | C14 | H141 | 113.1° | 109.5° |
| C13 | C14 | H142 | 113.2° | 109.4° |
| H131 | C13 | H132 | 99.4° | 109.5° |
| O8 | C14 | H141 | 113.2° | 109.6° |
| O8 | C14 | H142 | 113.2° | 109.5° |
| C14 | O8 | C15 | 114.1° | 106.8° |
| H141 | C14 | H142 | 97.4° | 109.4° |
| O8 | C15 | C16 | 108.9° | 109.5° |
| O8 | C15 | H151 | 112.4° | 109.5° |
| O8 | C15 | H152 | 112.4° | 109.5° |
| C16 | C15 | H151 | 112.4° | 109.5° |
| C16 | C15 | H152 | 112.4° | 109.4° |
| C15 | C16 | H161 | 108.9° | 109.5° |
| C15 | C16 | H162 | 112.5° | 109.4° |
| C15 | C16 | H163 | 112.4° | 109.4° |
| H151 | C15 | H152 | 98.0° | 109.4° |
| H161 | C16 | H162 | 112.4° | 109.5° |
| H161 | C16 | H163 | 112.5° | 109.5° |
| H162 | C16 | H163 | 97.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H11 | 125.3° | 120.0° |
| O1 | C1 | C2 | H12 | 125.3° | 120.0° |
| O1 | C1 | H11 | H12 | 117.9° | 120.0° |
| O1 | C1 | C2 | O2 | 86.3° | 60.0° |
| O1 | C1 | C2 | H21 | 39.0° | 60.0° |
| O1 | C1 | C2 | H22 | 148.4° | 180.0° |
| HO1 | O1 | C1 | C2 | 180.0° | 180.0° |
| HO1 | O1 | C1 | H11 | 54.7° | 60.0° |
| HO1 | O1 | C1 | H12 | 54.7° | 60.0° |
| C2 | C1 | H11 | H12 | 118.1° | 120.0° |
| C1 | C2 | O2 | H21 | 125.3° | 120.0° |
| C1 | C2 | O2 | H22 | 125.2° | 120.0° |
| C1 | C2 | H21 | H22 | 117.9° | 120.1° |
| C1 | C2 | O2 | C3 | 130.8° | 180.0° |
| H11 | C1 | C2 | O2 | 148.4° | 180.0° |
| H11 | C1 | C2 | H21 | 86.3° | 60.0° |
| H11 | C1 | C2 | H22 | 23.1° | 60.0° |
| H12 | C1 | C2 | O2 | 38.9° | 60.0° |
| H12 | C1 | C2 | H21 | 164.3° | 180.0° |
| H12 | C1 | C2 | H22 | 86.3° | 60.0° |
| O2 | C2 | H21 | H22 | 118.0° | 120.0° |
| C2 | O2 | C3 | C4 | 80.7° | 180.0° |
| C2 | O2 | C3 | H31 | 154.0° | 60.0° |
| C2 | O2 | C3 | H32 | 44.6° | 60.1° |
| H21 | C2 | O2 | C3 | 5.5° | 60.0° |
| H22 | C2 | O2 | C3 | 104.0° | 60.0° |
| O2 | C3 | C4 | H31 | 125.3° | 120.0° |
| O2 | C3 | C4 | H32 | 125.2° | 119.9° |
| O2 | C3 | H31 | H32 | 116.4° | 120.0° |
| O2 | C3 | C4 | O3 | 84.4° | 60.0° |
| O2 | C3 | C4 | H41 | 40.8° | 60.0° |
| O2 | C3 | C4 | H42 | 150.3° | 180.0° |
| C4 | C3 | H31 | H32 | 116.6° | 120.0° |
| C3 | C4 | O3 | H41 | 125.2° | 120.0° |
| C3 | C4 | O3 | H42 | 125.3° | 120.1° |
| C3 | C4 | H41 | H42 | 116.7° | 120.0° |
| C3 | C4 | O3 | C5 | 177.8° | 180.0° |
| H31 | C3 | C4 | O3 | 150.3° | 180.0° |
| H31 | C3 | C4 | H41 | 84.4° | 60.0° |
| H31 | C3 | C4 | H42 | 25.0° | 60.0° |
| H32 | C3 | C4 | O3 | 40.8° | 60.0° |
| H32 | C3 | C4 | H41 | 166.1° | 179.9° |
| H32 | C3 | C4 | H42 | 84.5° | 60.1° |
| O3 | C4 | H41 | H42 | 116.8° | 120.0° |
| C4 | O3 | C5 | C6 | 90.3° | 180.0° |
| C4 | O3 | C5 | H51 | 34.9° | 60.0° |
| C4 | O3 | C5 | H52 | 144.4° | 60.0° |
| H41 | C4 | O3 | C5 | 57.0° | 60.0° |
| H42 | C4 | O3 | C5 | 52.6° | 60.0° |
| O3 | C5 | C6 | H51 | 125.2° | 120.0° |
| O3 | C5 | C6 | H52 | 125.2° | 120.0° |
| O3 | C5 | H51 | H52 | 118.1° | 120.1° |
| O3 | C5 | C6 | O4 | 153.8° | 60.0° |
| O3 | C5 | C6 | H61 | 80.9° | 60.0° |
| O3 | C5 | C6 | H62 | 28.5° | 180.0° |
| C6 | C5 | H51 | H52 | 118.2° | 120.0° |
| C5 | C6 | O4 | H61 | 125.3° | 120.0° |
| C5 | C6 | O4 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 116.5° | 120.0° |
| C5 | C6 | O4 | C7 | 175.4° | 180.0° |
| H51 | C5 | C6 | O4 | 28.6° | 179.9° |
| H51 | C5 | C6 | H61 | 153.9° | 60.0° |
| H51 | C5 | C6 | H62 | 96.7° | 60.0° |
| H52 | C5 | C6 | O4 | 80.9° | 60.0° |
| H52 | C5 | C6 | H61 | 44.4° | 179.9° |
| H52 | C5 | C6 | H62 | 153.8° | 60.0° |
| O4 | C6 | H61 | H62 | 116.5° | 120.0° |
| C6 | O4 | C7 | C8 | 140.6° | 180.0° |
| C6 | O4 | C7 | H71 | 94.1° | 60.0° |
| C6 | O4 | C7 | H72 | 15.4° | 60.0° |
| H61 | C6 | O4 | C7 | 59.4° | 60.0° |
| H62 | C6 | O4 | C7 | 50.1° | 60.0° |
| O4 | C7 | C8 | H71 | 125.3° | 120.0° |
| O4 | C7 | C8 | H72 | 125.3° | 120.0° |
| O4 | C7 | H71 | H72 | 114.7° | 120.0° |
| O4 | C7 | C8 | O5 | 82.3° | 60.0° |
| O4 | C7 | C8 | H81 | 42.9° | 60.1° |
| O4 | C7 | C8 | H82 | 152.4° | 180.0° |
| C8 | C7 | H71 | H72 | 114.7° | 120.0° |
| C7 | C8 | O5 | H81 | 125.3° | 120.0° |
| C7 | C8 | O5 | H82 | 125.2° | 120.0° |
| C7 | C8 | H81 | H82 | 116.4° | 119.9° |
| C7 | C8 | O5 | C9 | 166.6° | 180.0° |
| H71 | C7 | C8 | O5 | 152.4° | 179.9° |
| H71 | C7 | C8 | H81 | 82.4° | 59.9° |
| H71 | C7 | C8 | H82 | 27.1° | 60.0° |
| H72 | C7 | C8 | O5 | 42.9° | 60.0° |
| H72 | C7 | C8 | H81 | 168.2° | 180.0° |
| H72 | C7 | C8 | H82 | 82.3° | 60.1° |
| O5 | C8 | H81 | H82 | 116.5° | 120.1° |
| C8 | O5 | C9 | C10 | 164.1° | 180.0° |
| C8 | O5 | C9 | H91 | 70.7° | 60.0° |
| C8 | O5 | C9 | H92 | 38.9° | 60.0° |
| H81 | C8 | O5 | C9 | 41.3° | 60.0° |
| H82 | C8 | O5 | C9 | 68.2° | 60.0° |
| O5 | C9 | C10 | H91 | 125.3° | 120.0° |
| O5 | C9 | C10 | H92 | 125.2° | 120.1° |
| O5 | C9 | H91 | H92 | 119.0° | 120.1° |
| O5 | C9 | C10 | O6 | 15.0° | 60.1° |
| O5 | C9 | C10 | H101 | 140.3° | 60.0° |
| O5 | C9 | C10 | H102 | 110.2° | 180.0° |
| C10 | C9 | H91 | H92 | 119.0° | 119.9° |
| C9 | C10 | O6 | H101 | 125.3° | 120.0° |
| C9 | C10 | O6 | H102 | 125.3° | 120.0° |
| C9 | C10 | H101 | H102 | 118.7° | 120.1° |
| C9 | C10 | O6 | C11 | 179.7° | 180.0° |
| H91 | C9 | C10 | O6 | 110.2° | 179.9° |
| H91 | C9 | C10 | H101 | 15.0° | 60.0° |
| H91 | C9 | C10 | H102 | 124.5° | 60.0° |
| H92 | C9 | C10 | O6 | 140.3° | 60.0° |
| H92 | C9 | C10 | H101 | 94.5° | 179.9° |
| H92 | C9 | C10 | H102 | 15.0° | 59.9° |
| O6 | C10 | H101 | H102 | 118.6° | 120.0° |
| C10 | O6 | C11 | C12 | 115.7° | 179.9° |
| C10 | O6 | C11 | H111 | 9.6° | 60.0° |
| C10 | O6 | C11 | H112 | 119.1° | 60.0° |
| H101 | C10 | O6 | C11 | 54.4° | 60.0° |
| H102 | C10 | O6 | C11 | 55.0° | 60.0° |
| O6 | C11 | C12 | H111 | 125.3° | 120.0° |
| O6 | C11 | C12 | H112 | 125.3° | 120.1° |
| O6 | C11 | H111 | H112 | 122.4° | 120.0° |
| O6 | C11 | C12 | O7 | 112.4° | 60.0° |
| O6 | C11 | C12 | H121 | 12.9° | 60.0° |
| O6 | C11 | C12 | H122 | 122.4° | 180.0° |
| C12 | C11 | H111 | H112 | 122.4° | 120.0° |
| C11 | C12 | O7 | H121 | 125.3° | 120.0° |
| C11 | C12 | O7 | H122 | 125.2° | 120.0° |
| C11 | C12 | H121 | H122 | 118.8° | 120.0° |
| C11 | C12 | O7 | C13 | 155.2° | 180.0° |
| H111 | C11 | C12 | O7 | 122.3° | 180.0° |
| H111 | C11 | C12 | H121 | 112.4° | 60.0° |
| H111 | C11 | C12 | H122 | 2.9° | 60.0° |
| H112 | C11 | C12 | O7 | 12.9° | 60.1° |
| H112 | C11 | C12 | H121 | 138.1° | 180.0° |
| H112 | C11 | C12 | H122 | 112.3° | 60.0° |
| O7 | C12 | H121 | H122 | 118.7° | 120.0° |
| C12 | O7 | C13 | C14 | 65.5° | 180.0° |
| C12 | O7 | C13 | H131 | 59.8° | 60.1° |
| C12 | O7 | C13 | H132 | 169.3° | 60.0° |
| H121 | C12 | O7 | C13 | 79.5° | 60.0° |
| H122 | C12 | O7 | C13 | 30.0° | 59.9° |
| O7 | C13 | C14 | H131 | 125.3° | 119.9° |
| O7 | C13 | C14 | H132 | 125.3° | 120.0° |
| O7 | C13 | H131 | H132 | 116.7° | 120.1° |
| O7 | C13 | C14 | O8 | 152.5° | 60.1° |
| O7 | C13 | C14 | H141 | 82.3° | 60.0° |
| O7 | C13 | C14 | H142 | 27.3° | 180.0° |
| C14 | C13 | H131 | H132 | 116.7° | 120.0° |
| C13 | C14 | O8 | H141 | 125.2° | 120.1° |
| C13 | C14 | O8 | H142 | 125.3° | 119.9° |
| C13 | C14 | H141 | H142 | 119.1° | 119.9° |
| C13 | C14 | O8 | C15 | 99.8° | 180.0° |
| H131 | C13 | C14 | O8 | 27.2° | 180.0° |
| H131 | C13 | C14 | H141 | 152.4° | 59.9° |
| H131 | C13 | C14 | H142 | 98.0° | 60.1° |
| H132 | C13 | C14 | O8 | 82.2° | 59.9° |
| H132 | C13 | C14 | H141 | 43.0° | 179.9° |
| H132 | C13 | C14 | H142 | 152.6° | 60.0° |
| O8 | C14 | H141 | H142 | 119.1° | 120.0° |
| C14 | O8 | C15 | C16 | 173.6° | 180.0° |
| C14 | O8 | C15 | H151 | 61.1° | 59.9° |
| C14 | O8 | C15 | H152 | 48.3° | 60.1° |
| H141 | C14 | O8 | C15 | 135.0° | 59.9° |
| H142 | C14 | O8 | C15 | 25.5° | 60.1° |
| O8 | C15 | C16 | H151 | 125.3° | 120.1° |
| O8 | C15 | C16 | H152 | 125.2° | 120.0° |
| O8 | C15 | H151 | H152 | 118.4° | 120.0° |
| O8 | C15 | C16 | H161 | 180.0° | 180.0° |
| O8 | C15 | C16 | H162 | 54.7° | 60.0° |
| O8 | C15 | C16 | H163 | 54.7° | 59.9° |
| C16 | C15 | H151 | H152 | 118.4° | 119.9° |
| C15 | C16 | H161 | H162 | 125.3° | 120.0° |
| C15 | C16 | H161 | H163 | 125.3° | 120.0° |
| C15 | C16 | H162 | H163 | 118.3° | 119.9° |
| H151 | C15 | C16 | H161 | 54.8° | 60.0° |
| H151 | C15 | C16 | H162 | 180.0° | 60.0° |
| H151 | C15 | C16 | H163 | 70.6° | 180.0° |
| H152 | C15 | C16 | H161 | 54.7° | 60.0° |
| H152 | C15 | C16 | H162 | 70.5° | 180.0° |
| H152 | C15 | C16 | H163 | 179.9° | 60.1° |
| H161 | C16 | H162 | H163 | 118.4° | 120.0° |
