P33
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C21 | sing | 1.43Å | 1.43Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C20 | O19 | sing | 1.43Å | 1.43Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| O19 | C18 | sing | 1.43Å | 1.44Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C17 | O16 | sing | 1.43Å | 1.44Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| O16 | C15 | sing | 1.43Å | 1.44Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C14 | O13 | sing | 1.43Å | 1.42Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| O13 | C12 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C11 | O10 | sing | 1.43Å | 1.43Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| O10 | C9 | sing | 1.43Å | 1.44Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C8 | O7 | sing | 1.43Å | 1.44Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| O7 | C6 | sing | 1.43Å | 1.42Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C5 | O4 | sing | 1.43Å | 1.42Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| O4 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C2 | O1 | sing | 1.43Å | 1.42Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22A | sing | 1.09Å | 1.11Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | O22 | H22 | 111.1° | 106.8° |
| O22 | C21 | C20 | 111.0° | 109.5° |
| O22 | C21 | H211 | 111.7° | 109.4° |
| O22 | C21 | H212 | 111.6° | 109.5° |
| C20 | C21 | H211 | 111.6° | 109.5° |
| C20 | C21 | H212 | 111.6° | 109.5° |
| C21 | C20 | O19 | 113.4° | 109.5° |
| C21 | C20 | H201 | 110.8° | 109.5° |
| C21 | C20 | H202 | 110.7° | 109.4° |
| H211 | C21 | H212 | 98.7° | 109.5° |
| O19 | C20 | H201 | 110.7° | 109.4° |
| O19 | C20 | H202 | 110.8° | 109.4° |
| C20 | O19 | C18 | 113.4° | 106.8° |
| H201 | C20 | H202 | 99.6° | 109.5° |
| O19 | C18 | C17 | 112.0° | 109.5° |
| O19 | C18 | H181 | 111.3° | 109.5° |
| O19 | C18 | H182 | 111.2° | 109.5° |
| C17 | C18 | H181 | 111.2° | 109.6° |
| C17 | C18 | H182 | 111.3° | 109.5° |
| C18 | C17 | O16 | 116.0° | 109.5° |
| C18 | C17 | H171 | 109.9° | 109.4° |
| C18 | C17 | H172 | 109.9° | 109.5° |
| H181 | C18 | H182 | 99.2° | 109.4° |
| O16 | C17 | H171 | 109.9° | 109.5° |
| O16 | C17 | H172 | 109.8° | 109.5° |
| C17 | O16 | C15 | 113.9° | 106.8° |
| H171 | C17 | H172 | 100.3° | 109.5° |
| O16 | C15 | C14 | 109.9° | 109.5° |
| O16 | C15 | H151 | 112.0° | 109.5° |
| O16 | C15 | H152 | 112.0° | 109.5° |
| C14 | C15 | H151 | 112.1° | 109.4° |
| C14 | C15 | H152 | 112.1° | 109.4° |
| C15 | C14 | O13 | 113.6° | 109.4° |
| C15 | C14 | H141 | 110.7° | 109.5° |
| C15 | C14 | H142 | 110.7° | 109.5° |
| H151 | C15 | H152 | 98.4° | 109.5° |
| O13 | C14 | H141 | 110.7° | 109.5° |
| O13 | C14 | H142 | 110.7° | 109.5° |
| C14 | O13 | C12 | 111.7° | 106.8° |
| H141 | C14 | H142 | 99.6° | 109.5° |
| O13 | C12 | C11 | 113.9° | 109.5° |
| O13 | C12 | H121 | 110.6° | 109.5° |
| O13 | C12 | H122 | 110.5° | 109.5° |
| C11 | C12 | H121 | 110.6° | 109.4° |
| C11 | C12 | H122 | 110.6° | 109.5° |
| C12 | C11 | O10 | 107.2° | 109.5° |
| C12 | C11 | H111 | 113.0° | 109.5° |
| C12 | C11 | H112 | 113.0° | 109.5° |
| H121 | C12 | H122 | 99.7° | 109.5° |
| O10 | C11 | H111 | 113.1° | 109.4° |
| O10 | C11 | H112 | 113.1° | 109.5° |
| C11 | O10 | C9 | 111.2° | 106.8° |
| H111 | C11 | H112 | 97.4° | 109.5° |
| O10 | C9 | C8 | 112.7° | 109.5° |
| O10 | C9 | H91 | 111.0° | 109.5° |
| O10 | C9 | H92 | 111.0° | 109.5° |
| C8 | C9 | H91 | 111.1° | 109.5° |
| C8 | C9 | H92 | 111.0° | 109.5° |
| C9 | C8 | O7 | 109.3° | 109.5° |
| C9 | C8 | H81 | 112.2° | 109.4° |
| C9 | C8 | H82 | 112.3° | 109.5° |
| H91 | C9 | H92 | 99.3° | 109.5° |
| O7 | C8 | H81 | 112.3° | 109.4° |
| O7 | C8 | H82 | 112.3° | 109.5° |
| C8 | O7 | C6 | 112.3° | 106.8° |
| H81 | C8 | H82 | 98.1° | 109.5° |
| O7 | C6 | C5 | 110.7° | 109.5° |
| O7 | C6 | H61 | 111.7° | 109.5° |
| O7 | C6 | H62 | 111.7° | 109.5° |
| C5 | C6 | H61 | 111.8° | 109.5° |
| C5 | C6 | H62 | 111.7° | 109.4° |
| C6 | C5 | O4 | 106.5° | 109.4° |
| C6 | C5 | H51 | 113.3° | 109.4° |
| C6 | C5 | H52 | 113.3° | 109.5° |
| H61 | C6 | H62 | 98.7° | 109.4° |
| O4 | C5 | H51 | 113.3° | 109.5° |
| O4 | C5 | H52 | 113.4° | 109.4° |
| C5 | O4 | C3 | 115.5° | 106.8° |
| H51 | C5 | H52 | 97.2° | 109.5° |
| O4 | C3 | C2 | 111.4° | 109.5° |
| O4 | C3 | H31 | 111.4° | 109.4° |
| O4 | C3 | H32 | 111.5° | 109.4° |
| C2 | C3 | H31 | 111.5° | 109.5° |
| C2 | C3 | H32 | 111.5° | 109.5° |
| C3 | C2 | O1 | 111.1° | 109.5° |
| C3 | C2 | H21 | 111.6° | 109.5° |
| C3 | C2 | H22A | 111.6° | 109.5° |
| H31 | C3 | H32 | 98.9° | 109.5° |
| O1 | C2 | H21 | 111.6° | 109.5° |
| O1 | C2 | H22A | 111.6° | 109.4° |
| C2 | O1 | HO1 | 111.1° | 106.8° |
| H21 | C2 | H22A | 98.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C21 | C20 | H211 | 125.3° | 119.9° |
| O22 | C21 | C20 | H212 | 125.2° | 120.0° |
| O22 | C21 | H211 | H212 | 117.5° | 120.0° |
| O22 | C21 | C20 | O19 | 144.9° | 60.1° |
| O22 | C21 | C20 | H201 | 19.7° | 59.9° |
| O22 | C21 | C20 | H202 | 89.9° | 180.0° |
| H22 | O22 | C21 | C20 | 180.0° | 179.9° |
| H22 | O22 | C21 | H211 | 54.7° | 60.1° |
| H22 | O22 | C21 | H212 | 54.7° | 59.9° |
| C20 | C21 | H211 | H212 | 117.5° | 120.0° |
| C21 | C20 | O19 | H201 | 125.2° | 120.0° |
| C21 | C20 | O19 | H202 | 125.2° | 119.9° |
| C21 | C20 | H201 | H202 | 116.6° | 120.0° |
| C21 | C20 | O19 | C18 | 167.3° | 180.0° |
| H211 | C21 | C20 | O19 | 89.8° | 180.0° |
| H211 | C21 | C20 | H201 | 145.0° | 60.0° |
| H211 | C21 | C20 | H202 | 35.5° | 60.1° |
| H212 | C21 | C20 | O19 | 19.6° | 60.0° |
| H212 | C21 | C20 | H201 | 105.6° | 179.9° |
| H212 | C21 | C20 | H202 | 144.9° | 60.0° |
| O19 | C20 | H201 | H202 | 116.7° | 120.0° |
| C20 | O19 | C18 | C17 | 160.0° | 180.0° |
| C20 | O19 | C18 | H181 | 34.8° | 59.9° |
| C20 | O19 | C18 | H182 | 74.8° | 60.0° |
| H201 | C20 | O19 | C18 | 42.1° | 60.0° |
| H202 | C20 | O19 | C18 | 67.5° | 60.0° |
| O19 | C18 | C17 | H181 | 125.2° | 120.1° |
| O19 | C18 | C17 | H182 | 125.2° | 120.0° |
| O19 | C18 | H181 | H182 | 117.2° | 119.9° |
| O19 | C18 | C17 | O16 | 164.8° | 60.0° |
| O19 | C18 | C17 | H171 | 69.9° | 60.0° |
| O19 | C18 | C17 | H172 | 39.5° | 180.0° |
| C17 | C18 | H181 | H182 | 117.2° | 120.0° |
| C18 | C17 | O16 | H171 | 125.3° | 119.9° |
| C18 | C17 | O16 | H172 | 125.3° | 120.1° |
| C18 | C17 | H171 | H172 | 115.6° | 120.0° |
| C18 | C17 | O16 | C15 | 94.0° | 179.9° |
| H181 | C18 | C17 | O16 | 39.6° | 179.9° |
| H181 | C18 | C17 | H171 | 164.9° | 60.1° |
| H181 | C18 | C17 | H172 | 85.7° | 59.9° |
| H182 | C18 | C17 | O16 | 70.0° | 60.0° |
| H182 | C18 | C17 | H171 | 55.3° | 180.0° |
| H182 | C18 | C17 | H172 | 164.7° | 60.0° |
| O16 | C17 | H171 | H172 | 115.6° | 120.0° |
| C17 | O16 | C15 | C14 | 81.4° | 180.0° |
| C17 | O16 | C15 | H151 | 153.3° | 60.0° |
| C17 | O16 | C15 | H152 | 43.9° | 60.0° |
| H171 | C17 | O16 | C15 | 140.7° | 60.0° |
| H172 | C17 | O16 | C15 | 31.3° | 60.0° |
| O16 | C15 | C14 | H151 | 125.3° | 120.0° |
| O16 | C15 | C14 | H152 | 125.2° | 120.0° |
| O16 | C15 | H151 | H152 | 117.9° | 120.0° |
| O16 | C15 | C14 | O13 | 152.0° | 60.0° |
| O16 | C15 | C14 | H141 | 82.8° | 60.0° |
| O16 | C15 | C14 | H142 | 26.7° | 180.0° |
| C14 | C15 | H151 | H152 | 118.0° | 119.9° |
| C15 | C14 | O13 | H141 | 125.2° | 120.0° |
| C15 | C14 | O13 | H142 | 125.3° | 120.0° |
| C15 | C14 | H141 | H142 | 116.5° | 120.0° |
| C15 | C14 | O13 | C12 | 100.8° | 180.0° |
| H151 | C15 | C14 | O13 | 26.7° | 180.0° |
| H151 | C15 | C14 | H141 | 152.0° | 60.0° |
| H151 | C15 | C14 | H142 | 98.6° | 60.0° |
| H152 | C15 | C14 | O13 | 82.8° | 60.0° |
| H152 | C15 | C14 | H141 | 42.4° | 180.0° |
| H152 | C15 | C14 | H142 | 151.9° | 60.0° |
| O13 | C14 | H141 | H142 | 116.6° | 120.0° |
| C14 | O13 | C12 | C11 | 104.0° | 180.0° |
| C14 | O13 | C12 | H121 | 21.3° | 60.1° |
| C14 | O13 | C12 | H122 | 130.7° | 60.0° |
| H141 | C14 | O13 | C12 | 134.0° | 60.0° |
| H142 | C14 | O13 | C12 | 24.4° | 60.0° |
| O13 | C12 | C11 | H121 | 125.3° | 120.0° |
| O13 | C12 | C11 | H122 | 125.2° | 120.0° |
| O13 | C12 | H121 | H122 | 116.4° | 120.0° |
| O13 | C12 | C11 | O10 | 179.8° | 60.0° |
| O13 | C12 | C11 | H111 | 55.0° | 60.0° |
| O13 | C12 | C11 | H112 | 54.5° | 180.0° |
| C11 | C12 | H121 | H122 | 116.5° | 120.0° |
| C12 | C11 | O10 | H111 | 125.2° | 120.0° |
| C12 | C11 | O10 | H112 | 125.3° | 120.0° |
| C12 | C11 | H111 | H112 | 118.9° | 120.0° |
| C12 | C11 | O10 | C9 | 126.0° | 180.0° |
| H121 | C12 | C11 | O10 | 54.5° | 180.0° |
| H121 | C12 | C11 | H111 | 179.8° | 60.0° |
| H121 | C12 | C11 | H112 | 70.8° | 60.0° |
| H122 | C12 | C11 | O10 | 55.0° | 60.0° |
| H122 | C12 | C11 | H111 | 70.3° | 180.0° |
| H122 | C12 | C11 | H112 | 179.7° | 60.0° |
| O10 | C11 | H111 | H112 | 119.0° | 120.0° |
| C11 | O10 | C9 | C8 | 152.9° | 180.0° |
| C11 | O10 | C9 | H91 | 81.8° | 60.0° |
| C11 | O10 | C9 | H92 | 27.7° | 60.0° |
| H111 | C11 | O10 | C9 | 108.8° | 60.0° |
| H112 | C11 | O10 | C9 | 0.7° | 60.0° |
| O10 | C9 | C8 | H91 | 125.3° | 120.0° |
| O10 | C9 | C8 | H92 | 125.2° | 120.0° |
| O10 | C9 | H91 | H92 | 116.9° | 120.0° |
| O10 | C9 | C8 | O7 | 153.4° | 60.0° |
| O10 | C9 | C8 | H81 | 81.3° | 60.0° |
| O10 | C9 | C8 | H82 | 28.1° | 180.0° |
| C8 | C9 | H91 | H92 | 116.9° | 120.0° |
| C9 | C8 | O7 | H81 | 125.2° | 120.0° |
| C9 | C8 | O7 | H82 | 125.3° | 120.1° |
| C9 | C8 | H81 | H82 | 118.2° | 120.0° |
| C9 | C8 | O7 | C6 | 173.6° | 180.0° |
| H91 | C9 | C8 | O7 | 28.1° | 180.0° |
| H91 | C9 | C8 | H81 | 153.4° | 60.0° |
| H91 | C9 | C8 | H82 | 97.2° | 60.0° |
| H92 | C9 | C8 | O7 | 81.4° | 60.1° |
| H92 | C9 | C8 | H81 | 43.9° | 180.0° |
| H92 | C9 | C8 | H82 | 153.3° | 60.0° |
| O7 | C8 | H81 | H82 | 118.2° | 120.0° |
| C8 | O7 | C6 | C5 | 138.4° | 180.0° |
| C8 | O7 | C6 | H61 | 96.3° | 60.0° |
| C8 | O7 | C6 | H62 | 13.1° | 60.0° |
| H81 | C8 | O7 | C6 | 48.4° | 60.0° |
| H82 | C8 | O7 | C6 | 61.1° | 60.0° |
| O7 | C6 | C5 | H61 | 125.3° | 120.1° |
| O7 | C6 | C5 | H62 | 125.2° | 120.0° |
| O7 | C6 | H61 | H62 | 117.6° | 120.0° |
| O7 | C6 | C5 | O4 | 108.6° | 60.0° |
| O7 | C6 | C5 | H51 | 16.6° | 60.0° |
| O7 | C6 | C5 | H52 | 126.1° | 180.0° |
| C5 | C6 | H61 | H62 | 117.7° | 119.9° |
| C6 | C5 | O4 | H51 | 125.2° | 119.9° |
| C6 | C5 | O4 | H52 | 125.2° | 120.0° |
| C6 | C5 | H51 | H52 | 119.2° | 120.1° |
| C6 | C5 | O4 | C3 | 176.8° | 180.0° |
| H61 | C6 | C5 | O4 | 126.1° | 179.9° |
| H61 | C6 | C5 | H51 | 108.6° | 60.1° |
| H61 | C6 | C5 | H52 | 0.9° | 60.0° |
| H62 | C6 | C5 | O4 | 16.6° | 60.0° |
| H62 | C6 | C5 | H51 | 141.9° | 180.0° |
| H62 | C6 | C5 | H52 | 108.7° | 59.9° |
| O4 | C5 | H51 | H52 | 119.3° | 120.0° |
| C5 | O4 | C3 | C2 | 90.0° | 180.0° |
| C5 | O4 | C3 | H31 | 35.2° | 60.0° |
| C5 | O4 | C3 | H32 | 144.7° | 60.0° |
| H51 | C5 | O4 | C3 | 51.6° | 60.0° |
| H52 | C5 | O4 | C3 | 57.9° | 60.0° |
| O4 | C3 | C2 | H31 | 125.2° | 120.0° |
| O4 | C3 | C2 | H32 | 125.3° | 119.9° |
| O4 | C3 | H31 | H32 | 117.4° | 120.0° |
| O4 | C3 | C2 | O1 | 105.3° | 60.0° |
| O4 | C3 | C2 | H21 | 20.0° | 60.0° |
| O4 | C3 | C2 | H22A | 129.4° | 180.0° |
| C2 | C3 | H31 | H32 | 117.4° | 120.1° |
| C3 | C2 | O1 | H21 | 125.2° | 120.0° |
| C3 | C2 | O1 | H22A | 125.3° | 120.0° |
| C3 | C2 | H21 | H22A | 117.5° | 120.0° |
| C3 | C2 | O1 | HO1 | 180.0° | 180.0° |
| H31 | C3 | C2 | O1 | 129.5° | 180.0° |
| H31 | C3 | C2 | H21 | 105.3° | 60.0° |
| H31 | C3 | C2 | H22A | 4.2° | 60.1° |
| H32 | C3 | C2 | O1 | 19.9° | 59.9° |
| H32 | C3 | C2 | H21 | 145.2° | 179.9° |
| H32 | C3 | C2 | H22A | 105.3° | 60.0° |
| O1 | C2 | H21 | H22A | 117.5° | 119.9° |
| H21 | C2 | O1 | HO1 | 54.7° | 59.9° |
| H22A | C2 | O1 | HO1 | 54.8° | 60.0° |
