7PE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C20 | O19 | sing | 1.43Å | 1.44Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| O19 | C18 | sing | 1.43Å | 1.43Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C17 | O16 | sing | 1.43Å | 1.43Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| O16 | C15 | sing | 1.43Å | 1.43Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C14 | O13 | sing | 1.43Å | 1.44Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| O13 | C12 | sing | 1.43Å | 1.44Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C11 | O10 | sing | 1.43Å | 1.44Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| O10 | C9 | sing | 1.43Å | 1.44Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C8 | O7 | sing | 1.43Å | 1.44Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| O7 | C6 | sing | 1.43Å | 1.44Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | O4 | sing | 1.43Å | 1.44Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| O4 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | H211 | 109.5° | 109.5° |
| C20 | C21 | H212 | 109.4° | 109.4° |
| C20 | C21 | H213 | 109.5° | 109.5° |
| C21 | C20 | O19 | 109.3° | 109.5° |
| C21 | C20 | H201 | 109.6° | 109.5° |
| C21 | C20 | H202 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| O19 | C20 | H201 | 109.6° | 109.4° |
| O19 | C20 | H202 | 109.5° | 109.4° |
| C20 | O19 | C18 | 109.5° | 106.8° |
| H201 | C20 | H202 | 109.4° | 109.4° |
| O19 | C18 | C17 | 109.8° | 109.4° |
| O19 | C18 | H181 | 109.3° | 109.4° |
| O19 | C18 | H182 | 109.3° | 109.4° |
| C17 | C18 | H181 | 109.3° | 109.5° |
| C17 | C18 | H182 | 109.4° | 109.5° |
| C18 | C17 | O16 | 109.6° | 109.5° |
| C18 | C17 | H171 | 109.4° | 109.5° |
| C18 | C17 | H172 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.8° | 109.5° |
| O16 | C17 | H171 | 109.4° | 109.4° |
| O16 | C17 | H172 | 109.4° | 109.5° |
| C17 | O16 | C15 | 108.7° | 106.8° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| O16 | C15 | C14 | 109.9° | 109.5° |
| O16 | C15 | H151 | 109.2° | 109.5° |
| O16 | C15 | H152 | 109.3° | 109.4° |
| C14 | C15 | H151 | 109.2° | 109.5° |
| C14 | C15 | H152 | 109.3° | 109.5° |
| C15 | C14 | O13 | 110.6° | 109.4° |
| C15 | C14 | H141 | 108.8° | 109.4° |
| C15 | C14 | H142 | 109.1° | 109.5° |
| H151 | C15 | H152 | 109.8° | 109.5° |
| O13 | C14 | H141 | 108.8° | 109.5° |
| O13 | C14 | H142 | 109.1° | 109.5° |
| C14 | O13 | C12 | 109.9° | 106.8° |
| H141 | C14 | H142 | 110.4° | 109.5° |
| O13 | C12 | C11 | 109.7° | 109.5° |
| O13 | C12 | H121 | 109.3° | 109.5° |
| O13 | C12 | H122 | 109.4° | 109.5° |
| C11 | C12 | H121 | 109.3° | 109.5° |
| C11 | C12 | H122 | 109.4° | 109.4° |
| C12 | C11 | O10 | 110.0° | 109.5° |
| C12 | C11 | H111 | 109.2° | 109.4° |
| C12 | C11 | H112 | 109.3° | 109.5° |
| H121 | C12 | H122 | 109.6° | 109.5° |
| O10 | C11 | H111 | 109.2° | 109.5° |
| O10 | C11 | H112 | 109.3° | 109.5° |
| C11 | O10 | C9 | 109.6° | 106.8° |
| H111 | C11 | H112 | 109.9° | 109.5° |
| O10 | C9 | C8 | 110.1° | 109.5° |
| O10 | C9 | H91 | 109.1° | 109.5° |
| O10 | C9 | H92 | 109.2° | 109.5° |
| C8 | C9 | H91 | 109.1° | 109.4° |
| C8 | C9 | H92 | 109.3° | 109.4° |
| C9 | C8 | O7 | 109.7° | 109.4° |
| C9 | C8 | H81 | 109.3° | 109.5° |
| C9 | C8 | H82 | 109.4° | 109.5° |
| H91 | C9 | H92 | 110.0° | 109.5° |
| O7 | C8 | H81 | 109.3° | 109.5° |
| O7 | C8 | H82 | 109.4° | 109.5° |
| C8 | O7 | C6 | 109.9° | 106.8° |
| H81 | C8 | H82 | 109.7° | 109.4° |
| O7 | C6 | C5 | 109.3° | 109.5° |
| O7 | C6 | H61 | 109.6° | 109.5° |
| O7 | C6 | H62 | 109.5° | 109.4° |
| C5 | C6 | H61 | 109.6° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.4° |
| C6 | C5 | O4 | 109.8° | 109.5° |
| C6 | C5 | H51 | 109.3° | 109.5° |
| C6 | C5 | H52 | 109.4° | 109.4° |
| H61 | C6 | H62 | 109.4° | 109.5° |
| O4 | C5 | H51 | 109.3° | 109.5° |
| O4 | C5 | H52 | 109.4° | 109.4° |
| C5 | O4 | C3 | 109.6° | 106.8° |
| H51 | C5 | H52 | 109.7° | 109.5° |
| O4 | C3 | C2 | 109.5° | 109.5° |
| O4 | C3 | H31 | 109.4° | 109.5° |
| O4 | C3 | H32 | 109.5° | 109.5° |
| C2 | C3 | H31 | 109.5° | 109.5° |
| C2 | C3 | H32 | 109.4° | 109.4° |
| C3 | C2 | O1 | 109.5° | 109.5° |
| C3 | C2 | H21 | 109.5° | 109.5° |
| C3 | C2 | H22 | 109.5° | 109.5° |
| H31 | C3 | H32 | 109.5° | 109.5° |
| O1 | C2 | H21 | 109.5° | 109.5° |
| O1 | C2 | H22 | 109.4° | 109.4° |
| C2 | O1 | HO1 | 109.5° | 106.8° |
| H21 | C2 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | H211 | H212 | 120.0° | 119.9° |
| C20 | C21 | H211 | H213 | 120.0° | 120.1° |
| C20 | C21 | H212 | H213 | 120.0° | 120.0° |
| C21 | C20 | O19 | H201 | 120.1° | 120.0° |
| C21 | C20 | O19 | H202 | 120.0° | 120.0° |
| C21 | C20 | H201 | H202 | 120.0° | 120.0° |
| C21 | C20 | O19 | C18 | 30.1° | 180.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.1° |
| H211 | C21 | C20 | O19 | 48.8° | 180.0° |
| H211 | C21 | C20 | H201 | 71.3° | 60.0° |
| H211 | C21 | C20 | H202 | 168.8° | 60.1° |
| H212 | C21 | C20 | O19 | 71.2° | 60.1° |
| H212 | C21 | C20 | H201 | 168.7° | 59.9° |
| H212 | C21 | C20 | H202 | 48.7° | 179.9° |
| H213 | C21 | C20 | O19 | 168.8° | 60.0° |
| H213 | C21 | C20 | H201 | 48.7° | 180.0° |
| H213 | C21 | C20 | H202 | 71.2° | 60.0° |
| O19 | C20 | H201 | H202 | 120.1° | 119.9° |
| C20 | O19 | C18 | C17 | 179.2° | 180.0° |
| C20 | O19 | C18 | H181 | 59.4° | 60.0° |
| C20 | O19 | C18 | H182 | 60.8° | 60.0° |
| H201 | C20 | O19 | C18 | 89.9° | 60.0° |
| H202 | C20 | O19 | C18 | 150.1° | 60.0° |
| O19 | C18 | C17 | H181 | 119.8° | 120.0° |
| O19 | C18 | C17 | H182 | 120.0° | 120.0° |
| O19 | C18 | H181 | H182 | 119.9° | 120.0° |
| O19 | C18 | C17 | O16 | 54.4° | 65.0° |
| O19 | C18 | C17 | H171 | 174.3° | 175.0° |
| O19 | C18 | C17 | H172 | 65.6° | 55.0° |
| C17 | C18 | H181 | H182 | 119.9° | 120.1° |
| C18 | C17 | O16 | H171 | 119.9° | 120.0° |
| C18 | C17 | O16 | H172 | 120.0° | 120.0° |
| C18 | C17 | H171 | H172 | 120.0° | 120.0° |
| C18 | C17 | O16 | C15 | 176.6° | 179.9° |
| H181 | C18 | C17 | O16 | 65.5° | 54.9° |
| H181 | C18 | C17 | H171 | 54.5° | 65.0° |
| H181 | C18 | C17 | H172 | 174.5° | 175.0° |
| H182 | C18 | C17 | O16 | 174.4° | 175.0° |
| H182 | C18 | C17 | H171 | 65.7° | 55.1° |
| H182 | C18 | C17 | H172 | 54.4° | 65.0° |
| O16 | C17 | H171 | H172 | 120.0° | 120.0° |
| C17 | O16 | C15 | C14 | 175.2° | 180.0° |
| C17 | O16 | C15 | H151 | 55.3° | 60.0° |
| C17 | O16 | C15 | H152 | 64.8° | 60.0° |
| H171 | C17 | O16 | C15 | 56.7° | 60.0° |
| H172 | C17 | O16 | C15 | 63.4° | 60.0° |
| O16 | C15 | C14 | H151 | 119.8° | 120.0° |
| O16 | C15 | C14 | H152 | 120.0° | 119.9° |
| O16 | C15 | H151 | H152 | 119.8° | 120.0° |
| O16 | C15 | C14 | O13 | 65.0° | 65.0° |
| O16 | C15 | C14 | H141 | 54.6° | 175.0° |
| O16 | C15 | C14 | H142 | 175.0° | 55.0° |
| C14 | C15 | H151 | H152 | 119.9° | 120.0° |
| C15 | C14 | O13 | H141 | 119.5° | 119.9° |
| C15 | C14 | O13 | H142 | 120.0° | 120.0° |
| C15 | C14 | H141 | H142 | 119.7° | 120.0° |
| C15 | C14 | O13 | C12 | 68.7° | 180.0° |
| H151 | C15 | C14 | O13 | 175.2° | 55.0° |
| H151 | C15 | C14 | H141 | 65.3° | 65.0° |
| H151 | C15 | C14 | H142 | 55.2° | 175.0° |
| H152 | C15 | C14 | O13 | 55.0° | 175.0° |
| H152 | C15 | C14 | H141 | 174.5° | 55.1° |
| H152 | C15 | C14 | H142 | 65.0° | 65.0° |
| O13 | C14 | H141 | H142 | 119.7° | 120.0° |
| C14 | O13 | C12 | C11 | 172.9° | 180.0° |
| C14 | O13 | C12 | H121 | 53.0° | 60.0° |
| C14 | O13 | C12 | H122 | 67.0° | 60.0° |
| H141 | C14 | O13 | C12 | 171.8° | 60.0° |
| H142 | C14 | O13 | C12 | 51.3° | 60.0° |
| O13 | C12 | C11 | H121 | 119.9° | 120.0° |
| O13 | C12 | C11 | H122 | 120.0° | 120.0° |
| O13 | C12 | H121 | H122 | 119.9° | 120.0° |
| O13 | C12 | C11 | O10 | 60.9° | 65.0° |
| O13 | C12 | C11 | H111 | 179.3° | 175.0° |
| O13 | C12 | C11 | H112 | 59.1° | 55.0° |
| C11 | C12 | H121 | H122 | 119.9° | 120.0° |
| C12 | C11 | O10 | H111 | 119.8° | 120.0° |
| C12 | C11 | O10 | H112 | 120.0° | 120.0° |
| C12 | C11 | H111 | H112 | 119.9° | 120.0° |
| C12 | C11 | O10 | C9 | 174.8° | 180.0° |
| H121 | C12 | C11 | O10 | 59.0° | 55.0° |
| H121 | C12 | C11 | H111 | 60.8° | 65.0° |
| H121 | C12 | C11 | H112 | 179.0° | 175.0° |
| H122 | C12 | C11 | O10 | 179.1° | 175.0° |
| H122 | C12 | C11 | H111 | 59.3° | 55.0° |
| H122 | C12 | C11 | H112 | 60.9° | 65.0° |
| O10 | C11 | H111 | H112 | 119.8° | 120.0° |
| C11 | O10 | C9 | C8 | 176.6° | 180.0° |
| C11 | O10 | C9 | H91 | 56.9° | 60.0° |
| C11 | O10 | C9 | H92 | 63.4° | 60.0° |
| H111 | C11 | O10 | C9 | 55.0° | 60.0° |
| H112 | C11 | O10 | C9 | 65.2° | 60.0° |
| O10 | C9 | C8 | H91 | 119.7° | 120.0° |
| O10 | C9 | C8 | H92 | 120.0° | 120.0° |
| O10 | C9 | H91 | H92 | 119.8° | 120.1° |
| O10 | C9 | C8 | O7 | 60.6° | 65.0° |
| O10 | C9 | C8 | H81 | 59.3° | 175.0° |
| O10 | C9 | C8 | H82 | 179.4° | 55.0° |
| C8 | C9 | H91 | H92 | 119.8° | 119.9° |
| C9 | C8 | O7 | H81 | 119.9° | 120.0° |
| C9 | C8 | O7 | H82 | 120.0° | 120.0° |
| C9 | C8 | H81 | H82 | 119.9° | 120.0° |
| C9 | C8 | O7 | C6 | 172.9° | 180.0° |
| H91 | C9 | C8 | O7 | 179.7° | 55.0° |
| H91 | C9 | C8 | H81 | 60.4° | 65.0° |
| H91 | C9 | C8 | H82 | 59.7° | 175.0° |
| H92 | C9 | C8 | O7 | 59.4° | 175.0° |
| H92 | C9 | C8 | H81 | 179.3° | 55.0° |
| H92 | C9 | C8 | H82 | 60.6° | 65.0° |
| O7 | C8 | H81 | H82 | 119.9° | 120.0° |
| C8 | O7 | C6 | C5 | 176.8° | 180.0° |
| C8 | O7 | C6 | H61 | 63.2° | 60.0° |
| C8 | O7 | C6 | H62 | 56.8° | 60.1° |
| H81 | C8 | O7 | C6 | 53.1° | 60.0° |
| H82 | C8 | O7 | C6 | 67.1° | 60.0° |
| O7 | C6 | C5 | H61 | 120.1° | 120.1° |
| O7 | C6 | C5 | H62 | 120.0° | 119.9° |
| O7 | C6 | H61 | H62 | 120.0° | 120.0° |
| O7 | C6 | C5 | O4 | 58.7° | 65.0° |
| O7 | C6 | C5 | H51 | 178.6° | 175.0° |
| O7 | C6 | C5 | H52 | 61.3° | 54.9° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C6 | C5 | O4 | H51 | 119.9° | 120.0° |
| C6 | C5 | O4 | H52 | 120.0° | 120.0° |
| C6 | C5 | H51 | H52 | 119.9° | 120.0° |
| C6 | C5 | O4 | C3 | 173.8° | 180.0° |
| H61 | C6 | C5 | O4 | 61.3° | 55.0° |
| H61 | C6 | C5 | H51 | 58.6° | 65.0° |
| H61 | C6 | C5 | H52 | 178.7° | 175.0° |
| H62 | C6 | C5 | O4 | 178.7° | 175.0° |
| H62 | C6 | C5 | H51 | 61.4° | 55.1° |
| H62 | C6 | C5 | H52 | 58.7° | 65.0° |
| O4 | C5 | H51 | H52 | 119.9° | 120.0° |
| C5 | O4 | C3 | C2 | 176.0° | 180.0° |
| C5 | O4 | C3 | H31 | 64.0° | 60.0° |
| C5 | O4 | C3 | H32 | 56.0° | 60.0° |
| H51 | C5 | O4 | C3 | 53.9° | 60.0° |
| H52 | C5 | O4 | C3 | 66.2° | 60.0° |
| O4 | C3 | C2 | H31 | 120.0° | 120.0° |
| O4 | C3 | C2 | H32 | 120.0° | 120.0° |
| O4 | C3 | H31 | H32 | 120.0° | 120.0° |
| O4 | C3 | C2 | O1 | 61.7° | 65.0° |
| O4 | C3 | C2 | H21 | 58.3° | 175.0° |
| O4 | C3 | C2 | H22 | 178.3° | 55.0° |
| C2 | C3 | H31 | H32 | 120.0° | 120.0° |
| C3 | C2 | O1 | H21 | 120.0° | 120.0° |
| C3 | C2 | O1 | H22 | 120.0° | 120.0° |
| C3 | C2 | H21 | H22 | 120.0° | 120.1° |
| C3 | C2 | O1 | HO1 | 114.1° | 180.0° |
| H31 | C3 | C2 | O1 | 178.3° | 55.0° |
| H31 | C3 | C2 | H21 | 61.7° | 65.0° |
| H31 | C3 | C2 | H22 | 58.4° | 175.0° |
| H32 | C3 | C2 | O1 | 58.3° | 175.1° |
| H32 | C3 | C2 | H21 | 178.3° | 55.1° |
| H32 | C3 | C2 | H22 | 61.7° | 65.0° |
| O1 | C2 | H21 | H22 | 120.0° | 120.0° |
| H21 | C2 | O1 | HO1 | 5.9° | 59.9° |
| H22 | C2 | O1 | HO1 | 125.9° | 60.0° |
