FPS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S1 | sing | 1.81Å | 1.73Å | |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12A | sing | 1.09Å | 1.11Å | |
| S1 | PA | sing | 2.12Å | 1.68Å | |
| C2 | C3 | doub | 1.31Å | 1.34Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.51Å | 1.55Å | |
| C3 | C5 | sing | 1.51Å | 1.46Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C4 | H43 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | doub | 1.31Å | 1.35Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C10 | sing | 1.51Å | 1.49Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C9 | H93 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | doub | 1.31Å | 1.35Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | C15 | sing | 1.51Å | 1.50Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C14 | H143 | sing | 1.09Å | 1.11Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.11Å | |
| PA | O1A | doub | 1.48Å | 1.58Å | |
| PA | O2A | sing | 1.61Å | 1.54Å | |
| PA | O3A | sing | 1.61Å | 1.57Å | |
| O2A | H2A | sing | 0.97Å | 0.95Å | |
| O3A | PB | sing | 1.61Å | 1.60Å | |
| PB | O1B | sing | 1.61Å | 1.46Å | |
| PB | O2B | doub | 1.48Å | 1.50Å | |
| PB | O3B | sing | 1.61Å | 1.55Å | |
| O1B | H1B | sing | 0.97Å | 0.95Å | |
| O3B | H3B | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C1 | C2 | 86.0° | 109.4° |
| S1 | C1 | H11 | 121.7° | 109.5° |
| S1 | C1 | H12A | 121.8° | 109.5° |
| C1 | S1 | PA | 99.5° | 103.0° |
| C2 | C1 | H11 | 121.7° | 109.5° |
| C2 | C1 | H12A | 121.7° | 109.5° |
| C1 | C2 | C3 | 141.1° | 120.0° |
| C1 | C2 | H2 | 117.2° | 120.0° |
| H11 | C1 | H12A | 88.0° | 109.5° |
| S1 | PA | O1A | 103.3° | 109.4° |
| S1 | PA | O2A | 110.8° | 109.5° |
| S1 | PA | O3A | 106.1° | 109.5° |
| C3 | C2 | H2 | 101.7° | 120.0° |
| C2 | C3 | C4 | 133.9° | 120.0° |
| C2 | C3 | C5 | 107.8° | 120.0° |
| C4 | C3 | C5 | 118.2° | 120.0° |
| C3 | C4 | H41 | 103.8° | 109.5° |
| C3 | C4 | H42 | 134.0° | 109.4° |
| C3 | C4 | H43 | 103.8° | 109.5° |
| C3 | C5 | C6 | 117.0° | 109.5° |
| C3 | C5 | H51 | 109.5° | 109.5° |
| C3 | C5 | H52 | 109.5° | 109.5° |
| H41 | C4 | H42 | 103.8° | 109.4° |
| H41 | C4 | H43 | 104.9° | 109.5° |
| H42 | C4 | H43 | 103.8° | 109.5° |
| C6 | C5 | H51 | 109.5° | 109.5° |
| C6 | C5 | H52 | 109.5° | 109.5° |
| C5 | C6 | C7 | 103.4° | 109.5° |
| C5 | C6 | H61 | 114.5° | 109.5° |
| C5 | C6 | H62 | 114.5° | 109.5° |
| H51 | C5 | H52 | 100.7° | 109.5° |
| C7 | C6 | H61 | 114.5° | 109.5° |
| C7 | C6 | H62 | 114.5° | 109.5° |
| C6 | C7 | C8 | 127.2° | 120.0° |
| C6 | C7 | H7 | 123.4° | 120.0° |
| H61 | C6 | H62 | 96.0° | 109.5° |
| C8 | C7 | H7 | 109.4° | 120.0° |
| C7 | C8 | C10 | 115.3° | 120.0° |
| C7 | C8 | C9 | 126.0° | 120.0° |
| C10 | C8 | C9 | 118.8° | 120.0° |
| C8 | C10 | C11 | 112.7° | 109.4° |
| C8 | C10 | H101 | 111.0° | 109.4° |
| C8 | C10 | H102 | 111.0° | 109.5° |
| C8 | C9 | H91 | 106.4° | 109.5° |
| C8 | C9 | H92 | 126.0° | 109.4° |
| C8 | C9 | H93 | 106.4° | 109.5° |
| C11 | C10 | H101 | 111.0° | 109.5° |
| C11 | C10 | H102 | 111.0° | 109.5° |
| C10 | C11 | C12 | 112.4° | 109.5° |
| C10 | C11 | H111 | 111.1° | 109.5° |
| C10 | C11 | H112 | 111.1° | 109.5° |
| H101 | C10 | H102 | 99.3° | 109.5° |
| H91 | C9 | H92 | 106.4° | 109.5° |
| H91 | C9 | H93 | 103.1° | 109.5° |
| H92 | C9 | H93 | 106.4° | 109.5° |
| C12 | C11 | H111 | 111.1° | 109.5° |
| C12 | C11 | H112 | 111.1° | 109.4° |
| C11 | C12 | C13 | 127.1° | 120.0° |
| C11 | C12 | H12 | 122.5° | 120.0° |
| H111 | C11 | H112 | 99.2° | 109.5° |
| C13 | C12 | H12 | 110.3° | 120.0° |
| C12 | C13 | C14 | 125.8° | 120.0° |
| C12 | C13 | C15 | 121.7° | 120.0° |
| C14 | C13 | C15 | 112.5° | 120.0° |
| C13 | C14 | H141 | 106.5° | 109.5° |
| C13 | C14 | H142 | 125.8° | 109.5° |
| C13 | C14 | H143 | 106.5° | 109.5° |
| C13 | C15 | H151 | 107.8° | 109.5° |
| C13 | C15 | H152 | 121.7° | 109.5° |
| C13 | C15 | H153 | 107.8° | 109.4° |
| H141 | C14 | H142 | 106.4° | 109.5° |
| H141 | C14 | H143 | 103.1° | 109.4° |
| H142 | C14 | H143 | 106.5° | 109.5° |
| H151 | C15 | H152 | 107.9° | 109.5° |
| H151 | C15 | H153 | 102.0° | 109.5° |
| H152 | C15 | H153 | 107.8° | 109.5° |
| O1A | PA | O2A | 122.8° | 109.5° |
| O1A | PA | O3A | 101.2° | 109.5° |
| O2A | PA | O3A | 111.1° | 109.5° |
| PA | O2A | H2A | 110.8° | 114.0° |
| PA | O3A | PB | 127.4° | 134.0° |
| O3A | PB | O1B | 117.4° | 109.5° |
| O3A | PB | O2B | 112.3° | 109.4° |
| O3A | PB | O3B | 112.3° | 109.5° |
| O1B | PB | O2B | 108.2° | 109.5° |
| O1B | PB | O3B | 101.4° | 109.5° |
| PB | O1B | H1B | 117.4° | 114.0° |
| O2B | PB | O3B | 103.8° | 109.5° |
| PB | O3B | H3B | 112.3° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C1 | C2 | H11 | 125.2° | 120.0° |
| S1 | C1 | C2 | H12A | 125.3° | 120.0° |
| S1 | C1 | H11 | H12A | 126.7° | 120.0° |
| S1 | C1 | C2 | C3 | 127.2° | 116.5° |
| S1 | C1 | C2 | H2 | 52.8° | 63.5° |
| C1 | S1 | PA | O1A | 104.9° | 60.0° |
| C1 | S1 | PA | O2A | 28.4° | 60.0° |
| C1 | S1 | PA | O3A | 149.1° | 180.0° |
| C2 | C1 | H11 | H12A | 126.7° | 120.0° |
| C2 | C1 | S1 | PA | 120.8° | 75.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 6.0° |
| C1 | C2 | C3 | C5 | 178.5° | 174.0° |
| H11 | C1 | S1 | PA | 4.5° | 165.0° |
| H11 | C1 | C2 | C3 | 1.9° | 3.6° |
| H11 | C1 | C2 | H2 | 178.1° | 176.5° |
| H12A | C1 | S1 | PA | 114.0° | 45.0° |
| H12A | C1 | C2 | C3 | 107.6° | 123.6° |
| H12A | C1 | C2 | H2 | 72.5° | 56.4° |
| S1 | PA | O1A | O2A | 125.9° | 120.0° |
| S1 | PA | O1A | O3A | 109.7° | 120.0° |
| S1 | PA | O2A | O3A | 117.7° | 120.0° |
| S1 | PA | O2A | H2A | 180.0° | 60.0° |
| S1 | PA | O3A | PB | 127.3° | 180.0° |
| C2 | C3 | C4 | C5 | 178.5° | 180.0° |
| C2 | C3 | C4 | H41 | 54.8° | 85.3° |
| C2 | C3 | C4 | H42 | 180.0° | 154.8° |
| C2 | C3 | C4 | H43 | 54.7° | 34.8° |
| C2 | C3 | C5 | C6 | 78.8° | 95.0° |
| C2 | C3 | C5 | H51 | 46.5° | 145.0° |
| C2 | C3 | C5 | H52 | 156.0° | 25.0° |
| H2 | C2 | C3 | C4 | 179.9° | 174.0° |
| H2 | C2 | C3 | C5 | 1.5° | 6.0° |
| C3 | C4 | H41 | H42 | 142.7° | 119.9° |
| C3 | C4 | H41 | H43 | 108.6° | 120.0° |
| C3 | C4 | H42 | H43 | 125.3° | 120.0° |
| C4 | C3 | C5 | C6 | 102.4° | 85.0° |
| C4 | C3 | C5 | H51 | 132.4° | 35.0° |
| C4 | C3 | C5 | H52 | 22.9° | 155.0° |
| C5 | C3 | C4 | H41 | 123.7° | 94.8° |
| C5 | C3 | C4 | H42 | 1.5° | 25.2° |
| C5 | C3 | C4 | H43 | 126.8° | 145.2° |
| C3 | C5 | C6 | H51 | 125.3° | 120.0° |
| C3 | C5 | C6 | H52 | 125.3° | 120.0° |
| C3 | C5 | H51 | H52 | 115.3° | 120.0° |
| C3 | C5 | C6 | C7 | 161.0° | 180.0° |
| C3 | C5 | C6 | H61 | 35.8° | 60.0° |
| C3 | C5 | C6 | H62 | 73.7° | 60.0° |
| H41 | C4 | H42 | H43 | 109.5° | 120.1° |
| C6 | C5 | H51 | H52 | 115.3° | 120.0° |
| C5 | C6 | C7 | H61 | 125.2° | 120.0° |
| C5 | C6 | C7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 120.4° | 120.0° |
| C5 | C6 | C7 | C8 | 91.2° | 120.5° |
| C5 | C6 | C7 | H7 | 88.9° | 59.5° |
| H51 | C5 | C6 | C7 | 73.7° | 60.0° |
| H51 | C5 | C6 | H61 | 161.0° | 180.0° |
| H51 | C5 | C6 | H62 | 51.5° | 60.0° |
| H52 | C5 | C6 | C7 | 35.7° | 60.0° |
| H52 | C5 | C6 | H61 | 89.5° | 60.0° |
| H52 | C5 | C6 | H62 | 161.0° | 180.0° |
| C7 | C6 | H61 | H62 | 120.4° | 120.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C10 | 179.2° | 173.9° |
| C6 | C7 | C8 | C9 | 0.9° | 6.0° |
| H61 | C6 | C7 | C8 | 143.6° | 0.5° |
| H61 | C6 | C7 | H7 | 36.4° | 179.5° |
| H62 | C6 | C7 | C8 | 34.1° | 119.5° |
| H62 | C6 | C7 | H7 | 145.9° | 60.5° |
| C7 | C8 | C10 | C9 | 179.9° | 180.0° |
| C7 | C8 | C10 | C11 | 109.5° | 95.0° |
| C7 | C8 | C10 | H101 | 125.3° | 145.0° |
| C7 | C8 | C10 | H102 | 15.8° | 25.0° |
| C7 | C8 | C9 | H91 | 54.7° | 85.5° |
| C7 | C8 | C9 | H92 | 180.0° | 154.5° |
| C7 | C8 | C9 | H93 | 54.7° | 34.6° |
| H7 | C7 | C8 | C10 | 0.8° | 6.1° |
| H7 | C7 | C8 | C9 | 179.1° | 174.0° |
| C8 | C10 | C11 | H101 | 125.3° | 120.0° |
| C8 | C10 | C11 | H102 | 125.3° | 120.0° |
| C8 | C10 | H101 | H102 | 116.9° | 120.0° |
| C10 | C8 | C9 | H91 | 125.2° | 94.5° |
| C10 | C8 | C9 | H92 | 0.1° | 25.5° |
| C10 | C8 | C9 | H93 | 125.4° | 145.5° |
| C8 | C10 | C11 | C12 | 102.8° | 180.0° |
| C8 | C10 | C11 | H111 | 22.5° | 60.0° |
| C8 | C10 | C11 | H112 | 132.0° | 60.1° |
| C9 | C8 | C10 | C11 | 70.4° | 85.0° |
| C9 | C8 | C10 | H101 | 54.8° | 35.0° |
| C9 | C8 | C10 | H102 | 164.3° | 155.0° |
| C8 | C9 | H91 | H92 | 136.5° | 120.0° |
| C8 | C9 | H91 | H93 | 111.8° | 120.0° |
| C8 | C9 | H92 | H93 | 125.3° | 120.0° |
| C11 | C10 | H101 | H102 | 116.9° | 120.0° |
| C10 | C11 | C12 | H111 | 125.3° | 120.0° |
| C10 | C11 | C12 | H112 | 125.3° | 120.0° |
| C10 | C11 | H111 | H112 | 117.0° | 120.1° |
| C10 | C11 | C12 | C13 | 122.0° | 125.0° |
| C10 | C11 | C12 | H12 | 58.0° | 55.0° |
| H101 | C10 | C11 | C12 | 132.0° | 60.0° |
| H101 | C10 | C11 | H111 | 102.8° | 180.0° |
| H101 | C10 | C11 | H112 | 6.7° | 59.9° |
| H102 | C10 | C11 | C12 | 22.5° | 60.0° |
| H102 | C10 | C11 | H111 | 147.8° | 60.0° |
| H102 | C10 | C11 | H112 | 102.8° | 179.9° |
| H91 | C9 | H92 | H93 | 109.5° | 120.1° |
| C12 | C11 | H111 | H112 | 117.0° | 119.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | C15 | 180.0° | 180.0° |
| H111 | C11 | C12 | C13 | 112.7° | 5.0° |
| H111 | C11 | C12 | H12 | 67.3° | 175.0° |
| H112 | C11 | C12 | C13 | 3.2° | 115.0° |
| H112 | C11 | C12 | H12 | 176.8° | 65.0° |
| C12 | C13 | C14 | C15 | 179.8° | 180.0° |
| C12 | C13 | C14 | H141 | 54.7° | 60.0° |
| C12 | C13 | C14 | H142 | 180.0° | 180.0° |
| C12 | C13 | C14 | H143 | 54.7° | 60.0° |
| C12 | C13 | C15 | H151 | 54.7° | 90.0° |
| C12 | C13 | C15 | H152 | 180.0° | 150.0° |
| C12 | C13 | C15 | H153 | 54.7° | 30.0° |
| H12 | C12 | C13 | C14 | 179.8° | 180.0° |
| H12 | C12 | C13 | C15 | 0.0° | 0.0° |
| C13 | C14 | H141 | H142 | 136.3° | 120.0° |
| C13 | C14 | H141 | H143 | 111.8° | 120.0° |
| C13 | C14 | H142 | H143 | 125.3° | 120.0° |
| C14 | C13 | C15 | H151 | 125.5° | 90.0° |
| C14 | C13 | C15 | H152 | 0.2° | 30.0° |
| C14 | C13 | C15 | H153 | 125.1° | 150.0° |
| C15 | C13 | C14 | H141 | 125.1° | 120.0° |
| C15 | C13 | C14 | H142 | 0.2° | 0.0° |
| C15 | C13 | C14 | H143 | 125.5° | 120.0° |
| C13 | C15 | H151 | H152 | 133.2° | 120.0° |
| C13 | C15 | H151 | H153 | 113.4° | 120.0° |
| C13 | C15 | H152 | H153 | 125.2° | 120.0° |
| H141 | C14 | H142 | H143 | 109.4° | 120.0° |
| H151 | C15 | H152 | H153 | 109.5° | 120.1° |
| O1A | PA | O2A | O3A | 119.8° | 120.0° |
| O1A | PA | O2A | H2A | 57.4° | 180.0° |
| O1A | PA | O3A | PB | 125.1° | 60.0° |
| O2A | PA | O3A | PB | 6.9° | 60.1° |
| O3A | PA | O2A | H2A | 62.3° | 60.0° |
| PA | O3A | PB | O1B | 157.9° | 74.9° |
| PA | O3A | PB | O2B | 31.5° | 45.0° |
| PA | O3A | PB | O3B | 85.1° | 165.0° |
| O3A | PB | O1B | O2B | 128.4° | 119.9° |
| O3A | PB | O1B | O3B | 122.7° | 120.0° |
| O3A | PB | O2B | O3B | 121.6° | 120.0° |
| O3A | PB | O1B | H1B | 180.0° | 60.0° |
| O3A | PB | O3B | H3B | 180.0° | 180.0° |
| O1B | PB | O2B | O3B | 107.2° | 120.0° |
| O1B | PB | O3B | H3B | 53.8° | 60.0° |
| O2B | PB | O1B | H1B | 51.6° | 180.0° |
| O2B | PB | O3B | H3B | 58.4° | 60.0° |
| O3B | PB | O1B | H1B | 57.3° | 60.0° |
