PE7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.81Å | 1.83Å | |
| S1 | HS | sing | 1.34Å | 1.30Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | O4 | sing | 1.43Å | 1.43Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| O4 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | O7 | sing | 1.43Å | 1.43Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O7 | C8 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | O10 | sing | 1.43Å | 1.42Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| O10 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | O13 | sing | 1.43Å | 1.42Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| O13 | C14 | sing | 1.43Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | O16 | sing | 1.43Å | 1.43Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| O16 | C17 | sing | 1.43Å | 1.43Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | O19 | sing | 1.43Å | 1.42Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| O19 | C20 | sing | 1.43Å | 1.43Å | |
| C20 | C21 | sing | 1.53Å | 1.50Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | O22 | sing | 1.43Å | 1.42Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| O22 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | HS | 109.5° | 100.0° |
| S1 | C2 | C3 | 117.3° | 109.5° |
| S1 | C2 | H21 | 105.1° | 109.4° |
| S1 | C2 | H22 | 106.9° | 109.4° |
| C3 | C2 | H21 | 105.1° | 109.5° |
| C3 | C2 | H22 | 107.0° | 109.5° |
| C2 | C3 | O4 | 110.8° | 109.5° |
| C2 | C3 | H31 | 108.7° | 109.5° |
| C2 | C3 | H32 | 109.0° | 109.5° |
| H21 | C2 | H22 | 115.9° | 109.5° |
| O4 | C3 | H31 | 108.7° | 109.5° |
| O4 | C3 | H32 | 109.0° | 109.5° |
| C3 | O4 | C5 | 112.7° | 106.8° |
| H31 | C3 | H32 | 110.5° | 109.4° |
| O4 | C5 | C6 | 111.7° | 109.4° |
| O4 | C5 | H51 | 108.2° | 109.5° |
| O4 | C5 | H52 | 108.7° | 109.5° |
| C6 | C5 | H51 | 108.3° | 109.5° |
| C6 | C5 | H52 | 108.8° | 109.5° |
| C5 | C6 | O7 | 110.3° | 109.5° |
| C5 | C6 | H61 | 109.0° | 109.5° |
| C5 | C6 | H62 | 109.2° | 109.5° |
| H51 | C5 | H52 | 111.2° | 109.5° |
| O7 | C6 | H61 | 109.0° | 109.5° |
| O7 | C6 | H62 | 109.2° | 109.5° |
| C6 | O7 | C8 | 113.8° | 106.8° |
| H61 | C6 | H62 | 110.1° | 109.4° |
| O7 | C8 | C9 | 109.7° | 109.4° |
| O7 | C8 | H81 | 109.3° | 109.5° |
| O7 | C8 | H82 | 109.4° | 109.6° |
| C9 | C8 | H81 | 109.3° | 109.5° |
| C9 | C8 | H82 | 109.4° | 109.5° |
| C8 | C9 | O10 | 110.3° | 109.5° |
| C8 | C9 | H91 | 109.0° | 109.5° |
| C8 | C9 | H92 | 109.2° | 109.5° |
| H81 | C8 | H82 | 109.7° | 109.4° |
| O10 | C9 | H91 | 109.0° | 109.5° |
| O10 | C9 | H92 | 109.2° | 109.4° |
| C9 | O10 | C11 | 113.6° | 106.8° |
| H91 | C9 | H92 | 110.1° | 109.5° |
| O10 | C11 | C12 | 110.4° | 109.5° |
| O10 | C11 | H111 | 109.0° | 109.5° |
| O10 | C11 | H112 | 109.2° | 109.4° |
| C12 | C11 | H111 | 109.0° | 109.5° |
| C12 | C11 | H112 | 109.1° | 109.5° |
| C11 | C12 | O13 | 110.2° | 109.5° |
| C11 | C12 | H121 | 109.1° | 109.4° |
| C11 | C12 | H122 | 109.2° | 109.4° |
| H111 | C11 | H112 | 110.2° | 109.5° |
| O13 | C12 | H121 | 109.1° | 109.5° |
| O13 | C12 | H122 | 109.3° | 109.5° |
| C12 | O13 | C14 | 113.5° | 106.8° |
| H121 | C12 | H122 | 110.0° | 109.4° |
| O13 | C14 | C15 | 109.4° | 109.5° |
| O13 | C14 | H141 | 109.5° | 109.5° |
| O13 | C14 | H142 | 109.5° | 109.5° |
| C15 | C14 | H141 | 109.5° | 109.5° |
| C15 | C14 | H142 | 109.5° | 109.5° |
| C14 | C15 | O16 | 111.1° | 109.5° |
| C14 | C15 | H151 | 108.6° | 109.4° |
| C14 | C15 | H152 | 108.9° | 109.5° |
| H141 | C14 | H142 | 109.4° | 109.4° |
| O16 | C15 | H151 | 108.6° | 109.5° |
| O16 | C15 | H152 | 108.9° | 109.4° |
| C15 | O16 | C17 | 112.6° | 106.8° |
| H151 | C15 | H152 | 110.8° | 109.5° |
| O16 | C17 | C18 | 111.6° | 109.5° |
| O16 | C17 | H171 | 108.3° | 109.5° |
| O16 | C17 | H172 | 108.8° | 109.4° |
| C18 | C17 | H171 | 108.3° | 109.5° |
| C18 | C17 | H172 | 108.7° | 109.4° |
| C17 | C18 | O19 | 111.0° | 109.6° |
| C17 | C18 | H181 | 108.6° | 109.5° |
| C17 | C18 | H182 | 109.0° | 109.5° |
| H171 | C17 | H172 | 111.2° | 109.5° |
| O19 | C18 | H181 | 108.6° | 109.4° |
| O19 | C18 | H182 | 108.9° | 109.5° |
| C18 | O19 | C20 | 113.0° | 106.9° |
| H181 | C18 | H182 | 110.7° | 109.4° |
| O19 | C20 | C21 | 110.9° | 109.5° |
| O19 | C20 | H201 | 108.7° | 109.4° |
| O19 | C20 | H202 | 109.0° | 109.5° |
| C21 | C20 | H201 | 108.7° | 109.5° |
| C21 | C20 | H202 | 109.0° | 109.4° |
| C20 | C21 | O22 | 110.9° | 109.4° |
| C20 | C21 | H211 | 108.7° | 109.4° |
| C20 | C21 | H212 | 109.0° | 109.5° |
| H201 | C20 | H202 | 110.6° | 109.5° |
| O22 | C21 | H211 | 108.7° | 109.5° |
| O22 | C21 | H212 | 109.0° | 109.5° |
| C21 | O22 | HO2 | 109.5° | 106.8° |
| H211 | C21 | H212 | 110.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | H21 | 116.3° | 119.9° |
| S1 | C2 | C3 | H22 | 120.0° | 120.0° |
| S1 | C2 | H21 | H22 | 117.7° | 119.9° |
| S1 | C2 | C3 | O4 | 86.0° | 180.0° |
| S1 | C2 | C3 | H31 | 33.4° | 60.0° |
| S1 | C2 | C3 | H32 | 154.0° | 60.0° |
| HS | S1 | C2 | C3 | 36.4° | 180.0° |
| HS | S1 | C2 | H21 | 152.7° | 60.0° |
| HS | S1 | C2 | H22 | 83.6° | 60.0° |
| C3 | C2 | H21 | H22 | 117.8° | 120.1° |
| C2 | C3 | O4 | H31 | 119.4° | 120.0° |
| C2 | C3 | O4 | H32 | 120.0° | 120.0° |
| C2 | C3 | H31 | H32 | 119.7° | 120.0° |
| C2 | C3 | O4 | C5 | 162.2° | 180.0° |
| H21 | C2 | C3 | O4 | 157.7° | 60.0° |
| H21 | C2 | C3 | H31 | 82.9° | 179.9° |
| H21 | C2 | C3 | H32 | 37.7° | 60.0° |
| H22 | C2 | C3 | O4 | 34.0° | 60.0° |
| H22 | C2 | C3 | H31 | 153.4° | 60.0° |
| H22 | C2 | C3 | H32 | 86.0° | 180.0° |
| O4 | C3 | H31 | H32 | 119.6° | 120.0° |
| C3 | O4 | C5 | C6 | 159.1° | 180.0° |
| C3 | O4 | C5 | H51 | 40.0° | 60.0° |
| C3 | O4 | C5 | H52 | 80.9° | 60.0° |
| H31 | C3 | O4 | C5 | 42.8° | 59.9° |
| H32 | C3 | O4 | C5 | 77.8° | 60.0° |
| O4 | C5 | C6 | H51 | 119.1° | 120.0° |
| O4 | C5 | C6 | H52 | 120.0° | 120.0° |
| O4 | C5 | H51 | H52 | 119.4° | 120.1° |
| O4 | C5 | C6 | O7 | 62.3° | 60.0° |
| O4 | C5 | C6 | H61 | 57.4° | 60.0° |
| O4 | C5 | C6 | H62 | 177.7° | 180.0° |
| C6 | C5 | H51 | H52 | 119.4° | 120.0° |
| C5 | C6 | O7 | H61 | 119.7° | 120.0° |
| C5 | C6 | O7 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H62 | 119.8° | 120.0° |
| C5 | C6 | O7 | C8 | 141.5° | 179.9° |
| H51 | C5 | C6 | O7 | 178.7° | 180.0° |
| H51 | C5 | C6 | H61 | 61.6° | 60.0° |
| H51 | C5 | C6 | H62 | 58.6° | 60.0° |
| H52 | C5 | C6 | O7 | 57.7° | 60.0° |
| H52 | C5 | C6 | H61 | 177.4° | 180.0° |
| H52 | C5 | C6 | H62 | 62.3° | 60.0° |
| O7 | C6 | H61 | H62 | 119.8° | 120.0° |
| C6 | O7 | C8 | C9 | 177.1° | 180.0° |
| C6 | O7 | C8 | H81 | 63.0° | 60.0° |
| C6 | O7 | C8 | H82 | 57.1° | 60.0° |
| H61 | C6 | O7 | C8 | 98.8° | 60.1° |
| H62 | C6 | O7 | C8 | 21.5° | 59.9° |
| O7 | C8 | C9 | H81 | 119.9° | 120.0° |
| O7 | C8 | C9 | H82 | 120.0° | 120.1° |
| O7 | C8 | H81 | H82 | 120.0° | 120.1° |
| O7 | C8 | C9 | O10 | 137.3° | 60.1° |
| O7 | C8 | C9 | H91 | 103.1° | 60.0° |
| O7 | C8 | C9 | H92 | 17.3° | 180.0° |
| C9 | C8 | H81 | H82 | 119.9° | 119.9° |
| C8 | C9 | O10 | H91 | 119.7° | 120.1° |
| C8 | C9 | O10 | H92 | 120.0° | 120.0° |
| C8 | C9 | H91 | H92 | 119.8° | 120.0° |
| C8 | C9 | O10 | C11 | 144.7° | 180.0° |
| H81 | C8 | C9 | O10 | 17.4° | 179.9° |
| H81 | C8 | C9 | H91 | 137.1° | 60.0° |
| H81 | C8 | C9 | H92 | 102.6° | 60.0° |
| H82 | C8 | C9 | O10 | 102.7° | 60.0° |
| H82 | C8 | C9 | H91 | 16.9° | 179.9° |
| H82 | C8 | C9 | H92 | 137.3° | 59.9° |
| O10 | C9 | H91 | H92 | 119.8° | 119.9° |
| C9 | O10 | C11 | C12 | 147.0° | 180.0° |
| C9 | O10 | C11 | H111 | 93.3° | 60.0° |
| C9 | O10 | C11 | H112 | 27.0° | 60.0° |
| H91 | C9 | O10 | C11 | 95.6° | 59.9° |
| H92 | C9 | O10 | C11 | 24.7° | 60.0° |
| O10 | C11 | C12 | H111 | 119.6° | 120.1° |
| O10 | C11 | C12 | H112 | 120.0° | 119.9° |
| O10 | C11 | H111 | H112 | 119.8° | 120.0° |
| O10 | C11 | C12 | O13 | 73.0° | 59.9° |
| O10 | C11 | C12 | H121 | 167.3° | 60.1° |
| O10 | C11 | C12 | H122 | 47.0° | 180.0° |
| C12 | C11 | H111 | H112 | 119.7° | 120.0° |
| C11 | C12 | O13 | H121 | 119.7° | 120.0° |
| C11 | C12 | O13 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H122 | 119.8° | 119.9° |
| C11 | C12 | O13 | C14 | 171.8° | 180.0° |
| H111 | C11 | C12 | O13 | 46.6° | 180.0° |
| H111 | C11 | C12 | H121 | 73.1° | 60.0° |
| H111 | C11 | C12 | H122 | 166.6° | 59.9° |
| H112 | C11 | C12 | O13 | 167.0° | 60.0° |
| H112 | C11 | C12 | H121 | 47.3° | 180.0° |
| H112 | C11 | C12 | H122 | 73.0° | 60.1° |
| O13 | C12 | H121 | H122 | 119.8° | 120.1° |
| C12 | O13 | C14 | C15 | 161.7° | 180.0° |
| C12 | O13 | C14 | H141 | 41.7° | 60.0° |
| C12 | O13 | C14 | H142 | 78.3° | 60.0° |
| H121 | C12 | O13 | C14 | 68.4° | 60.0° |
| H122 | C12 | O13 | C14 | 51.9° | 60.0° |
| O13 | C14 | C15 | H141 | 120.0° | 120.0° |
| O13 | C14 | C15 | H142 | 120.0° | 120.0° |
| O13 | C14 | H141 | H142 | 120.0° | 120.0° |
| O13 | C14 | C15 | O16 | 172.7° | 60.0° |
| O13 | C14 | C15 | H151 | 68.0° | 60.0° |
| O13 | C14 | C15 | H152 | 52.8° | 180.0° |
| C15 | C14 | H141 | H142 | 120.0° | 120.0° |
| C14 | C15 | O16 | H151 | 119.3° | 120.0° |
| C14 | C15 | O16 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H152 | 119.5° | 120.0° |
| C14 | C15 | O16 | C17 | 123.4° | 180.0° |
| H141 | C14 | C15 | O16 | 52.7° | 180.0° |
| H141 | C14 | C15 | H151 | 172.0° | 60.0° |
| H141 | C14 | C15 | H152 | 67.3° | 60.0° |
| H142 | C14 | C15 | O16 | 67.3° | 60.0° |
| H142 | C14 | C15 | H151 | 52.0° | 180.0° |
| H142 | C14 | C15 | H152 | 172.8° | 60.0° |
| O16 | C15 | H151 | H152 | 119.6° | 120.0° |
| C15 | O16 | C17 | C18 | 122.9° | 180.0° |
| C15 | O16 | C17 | H171 | 3.9° | 60.0° |
| C15 | O16 | C17 | H172 | 117.1° | 60.0° |
| H151 | C15 | O16 | C17 | 117.2° | 60.0° |
| H152 | C15 | O16 | C17 | 3.5° | 60.0° |
| O16 | C17 | C18 | H171 | 119.1° | 120.1° |
| O16 | C17 | C18 | H172 | 120.0° | 119.9° |
| O16 | C17 | H171 | H172 | 119.4° | 120.0° |
| O16 | C17 | C18 | O19 | 41.6° | 59.9° |
| O16 | C17 | C18 | H181 | 77.7° | 60.1° |
| O16 | C17 | C18 | H182 | 161.6° | 180.0° |
| C18 | C17 | H171 | H172 | 119.4° | 119.9° |
| C17 | C18 | O19 | H181 | 119.4° | 120.0° |
| C17 | C18 | O19 | H182 | 120.0° | 120.1° |
| C17 | C18 | H181 | H182 | 119.6° | 120.0° |
| C17 | C18 | O19 | C20 | 117.1° | 180.0° |
| H171 | C17 | C18 | O19 | 160.7° | 180.0° |
| H171 | C17 | C18 | H181 | 41.4° | 60.0° |
| H171 | C17 | C18 | H182 | 79.3° | 59.9° |
| H172 | C17 | C18 | O19 | 78.4° | 60.0° |
| H172 | C17 | C18 | H181 | 162.3° | 180.0° |
| H172 | C17 | C18 | H182 | 41.6° | 60.1° |
| O19 | C18 | H181 | H182 | 119.5° | 119.9° |
| C18 | O19 | C20 | C21 | 146.1° | 180.0° |
| C18 | O19 | C20 | H201 | 26.7° | 60.0° |
| C18 | O19 | C20 | H202 | 93.9° | 60.0° |
| H181 | C18 | O19 | C20 | 123.6° | 60.0° |
| H182 | C18 | O19 | C20 | 3.0° | 59.9° |
| O19 | C20 | C21 | H201 | 119.4° | 120.0° |
| O19 | C20 | C21 | H202 | 120.0° | 120.1° |
| O19 | C20 | H201 | H202 | 119.6° | 120.1° |
| O19 | C20 | C21 | O22 | 63.0° | 60.0° |
| O19 | C20 | C21 | H211 | 56.4° | 59.9° |
| O19 | C20 | C21 | H212 | 176.9° | 180.0° |
| C21 | C20 | H201 | H202 | 119.6° | 119.9° |
| C20 | C21 | O22 | H211 | 119.4° | 119.9° |
| C20 | C21 | O22 | H212 | 120.0° | 120.0° |
| C20 | C21 | H211 | H212 | 119.6° | 120.0° |
| C20 | C21 | O22 | HO2 | 129.0° | 179.9° |
| H201 | C20 | C21 | O22 | 177.5° | 180.0° |
| H201 | C20 | C21 | H211 | 63.1° | 60.0° |
| H201 | C20 | C21 | H212 | 57.5° | 60.0° |
| H202 | C20 | C21 | O22 | 56.9° | 60.0° |
| H202 | C20 | C21 | H211 | 176.4° | 180.0° |
| H202 | C20 | C21 | H212 | 63.1° | 60.0° |
| O22 | C21 | H211 | H212 | 119.6° | 120.0° |
| H211 | C21 | O22 | HO2 | 9.5° | 60.0° |
| H212 | C21 | O22 | HO2 | 111.0° | 60.1° |
