SHT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | CC | sing | 1.81Å | 1.79Å | |
| S1 | SK | sing | 2.05Å | 2.15Å | |
| OS3 | SG2 | doub | 1.42Å | 1.52Å | |
| SG2 | OS1 | doub | 1.42Å | 1.54Å | |
| SG2 | OS2 | sing | 1.52Å | 1.55Å | |
| SG2 | CD | sing | 1.81Å | 1.80Å | |
| OS2 | HO2S | sing | 0.97Å | 0.95Å | |
| CD | CC | sing | 1.53Å | 1.51Å | |
| CD | HCD1 | sing | 1.09Å | 1.11Å | |
| CD | HCD2 | sing | 1.09Å | 1.11Å | |
| CC | HCC1 | sing | 1.09Å | 1.12Å | |
| CC | HCC2 | sing | 1.09Å | 1.11Å | |
| SK | CK6 | sing | 1.81Å | 1.72Å | |
| CK6 | CK5 | sing | 1.53Å | 1.54Å | |
| CK6 | HK61 | sing | 1.09Å | 1.12Å | |
| CK6 | HK62 | sing | 1.09Å | 1.11Å | |
| CK5 | CK4 | sing | 1.53Å | 1.57Å | |
| CK5 | HK51 | sing | 1.09Å | 1.11Å | |
| CK5 | HK52 | sing | 1.09Å | 1.12Å | |
| CK4 | CK3 | sing | 1.53Å | 1.56Å | |
| CK4 | HK41 | sing | 1.09Å | 1.11Å | |
| CK4 | HK42 | sing | 1.09Å | 1.11Å | |
| CK3 | CK2 | sing | 1.51Å | 1.52Å | |
| CK3 | HK31 | sing | 1.09Å | 1.11Å | |
| CK3 | HK32 | sing | 1.09Å | 1.11Å | |
| CK2 | CK1 | doub | 1.33Å | 1.48Å | |
| CK2 | HC2K | sing | 1.08Å | 1.12Å | |
| CK1 | CK | sing | 1.47Å | 1.50Å | |
| CK1 | HC1K | sing | 1.08Å | 1.11Å | |
| CK | OK | doub | 1.22Å | 1.32Å | |
| CK | N | sing | 1.35Å | 1.33Å | |
| N | CA | sing | 1.47Å | 1.45Å | |
| N | HN | sing | 0.97Å | 1.02Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CA | HCA | sing | 1.09Å | 1.11Å | |
| C | OXT | doub | 1.21Å | 1.31Å | |
| C | O | sing | 1.34Å | 1.32Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| CB | CG2 | sing | 1.53Å | 1.56Å | |
| CB | O3' | sing | 1.43Å | 1.42Å | |
| CB | HCB | sing | 1.09Å | 1.11Å | |
| CG2 | HG21 | sing | 1.09Å | 1.11Å | |
| CG2 | HG22 | sing | 1.09Å | 1.12Å | |
| CG2 | HG23 | sing | 1.09Å | 1.11Å | |
| O3' | P | sing | 1.61Å | 1.59Å | |
| P | O1P | doub | 1.48Å | 1.58Å | |
| P | O2P | sing | 1.61Å | 1.58Å | |
| P | O8P | sing | 1.61Å | 1.58Å | |
| O2P | HOP2 | sing | 0.97Å | 0.95Å | |
| O8P | HOP8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CC | S1 | SK | 109.0° | 100.0° |
| S1 | CC | CD | 109.8° | 109.5° |
| S1 | CC | HCC1 | 112.1° | 109.5° |
| S1 | CC | HCC2 | 112.1° | 109.4° |
| S1 | SK | CK6 | 95.4° | 100.0° |
| OS3 | SG2 | OS1 | 114.2° | 122.1° |
| OS3 | SG2 | OS2 | 114.5° | 102.8° |
| OS3 | SG2 | CD | 110.9° | 111.6° |
| OS1 | SG2 | OS2 | 106.5° | 102.8° |
| OS1 | SG2 | CD | 105.9° | 111.6° |
| OS2 | SG2 | CD | 103.9° | 103.1° |
| SG2 | OS2 | HO2S | 114.5° | 106.8° |
| SG2 | CD | CC | 112.9° | 109.5° |
| SG2 | CD | HCD1 | 111.0° | 109.5° |
| SG2 | CD | HCD2 | 111.7° | 109.5° |
| CC | CD | HCD1 | 111.5° | 109.4° |
| CC | CD | HCD2 | 97.5° | 109.5° |
| CD | CC | HCC1 | 112.1° | 109.4° |
| CD | CC | HCC2 | 112.1° | 109.5° |
| HCD1 | CD | HCD2 | 111.7° | 109.5° |
| HCC1 | CC | HCC2 | 98.3° | 109.4° |
| SK | CK6 | CK5 | 122.3° | 109.5° |
| SK | CK6 | HK61 | 107.6° | 109.4° |
| SK | CK6 | HK62 | 107.7° | 109.5° |
| CK5 | CK6 | HK61 | 107.7° | 109.5° |
| CK5 | CK6 | HK62 | 107.6° | 109.5° |
| CK6 | CK5 | CK4 | 116.5° | 109.5° |
| CK6 | CK5 | HK51 | 109.7° | 109.4° |
| CK6 | CK5 | HK52 | 109.7° | 109.5° |
| HK61 | CK6 | HK62 | 102.1° | 109.4° |
| CK4 | CK5 | HK51 | 109.6° | 109.4° |
| CK4 | CK5 | HK52 | 109.7° | 109.4° |
| CK5 | CK4 | CK3 | 108.5° | 109.5° |
| CK5 | CK4 | HK41 | 112.6° | 109.5° |
| CK5 | CK4 | HK42 | 112.6° | 109.5° |
| HK51 | CK5 | HK52 | 100.5° | 109.5° |
| CK3 | CK4 | HK41 | 112.6° | 109.5° |
| CK3 | CK4 | HK42 | 112.6° | 109.5° |
| CK4 | CK3 | CK2 | 111.2° | 109.5° |
| CK4 | CK3 | HK31 | 111.6° | 109.4° |
| CK4 | CK3 | HK32 | 111.6° | 109.5° |
| HK41 | CK4 | HK42 | 97.9° | 109.4° |
| CK2 | CK3 | HK31 | 111.6° | 109.4° |
| CK2 | CK3 | HK32 | 111.6° | 109.5° |
| CK3 | CK2 | CK1 | 122.8° | 120.0° |
| CK3 | CK2 | HC2K | 107.4° | 120.0° |
| HK31 | CK3 | HK32 | 98.8° | 109.5° |
| CK1 | CK2 | HC2K | 107.5° | 120.0° |
| CK2 | CK1 | CK | 118.4° | 120.0° |
| CK2 | CK1 | HC1K | 109.0° | 120.0° |
| CK | CK1 | HC1K | 109.0° | 120.0° |
| CK1 | CK | OK | 117.6° | 120.0° |
| CK1 | CK | N | 119.9° | 120.0° |
| OK | CK | N | 121.8° | 120.0° |
| CK | N | CA | 123.3° | 120.0° |
| CK | N | HN | 118.3° | 119.9° |
| CA | N | HN | 118.3° | 120.0° |
| N | CA | C | 107.6° | 109.5° |
| N | CA | CB | 115.8° | 109.5° |
| N | CA | HCA | 107.4° | 109.4° |
| C | CA | CB | 110.8° | 109.5° |
| C | CA | HCA | 107.4° | 109.5° |
| CA | C | OXT | 120.4° | 120.0° |
| CA | C | O | 117.6° | 120.0° |
| CB | CA | HCA | 107.5° | 109.5° |
| CA | CB | CG2 | 110.9° | 109.5° |
| CA | CB | O3' | 111.1° | 109.5° |
| CA | CB | HCB | 108.1° | 109.5° |
| OXT | C | O | 121.2° | 120.0° |
| C | O | HO | 117.7° | 120.0° |
| CG2 | CB | O3' | 110.4° | 109.4° |
| CG2 | CB | HCB | 108.1° | 109.5° |
| CB | CG2 | HG21 | 110.9° | 109.5° |
| CB | CG2 | HG22 | 111.7° | 109.5° |
| CB | CG2 | HG23 | 111.7° | 109.5° |
| O3' | CB | HCB | 108.1° | 109.5° |
| CB | O3' | P | 127.1° | 106.8° |
| HG21 | CG2 | HG22 | 111.7° | 109.5° |
| HG21 | CG2 | HG23 | 111.6° | 109.4° |
| HG22 | CG2 | HG23 | 98.7° | 109.5° |
| O3' | P | O1P | 106.8° | 109.5° |
| O3' | P | O2P | 104.3° | 109.5° |
| O3' | P | O8P | 105.1° | 109.5° |
| O1P | P | O2P | 109.3° | 109.5° |
| O1P | P | O8P | 116.3° | 109.4° |
| O2P | P | O8P | 114.1° | 109.5° |
| P | O2P | HOP2 | 104.3° | 106.8° |
| P | O8P | HOP8 | 105.1° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | CC | CD | SG2 | 146.6° | 180.0° |
| S1 | CC | CD | HCC1 | 125.3° | 120.0° |
| S1 | CC | CD | HCC2 | 125.2° | 120.0° |
| S1 | CC | CD | HCD1 | 87.7° | 60.0° |
| S1 | CC | CD | HCD2 | 29.3° | 60.0° |
| S1 | CC | HCC1 | HCC2 | 118.0° | 120.0° |
| CC | S1 | SK | CK6 | 85.4° | 90.0° |
| SK | S1 | CC | CD | 83.8° | 60.0° |
| SK | S1 | CC | HCC1 | 41.5° | 180.0° |
| SK | S1 | CC | HCC2 | 150.9° | 60.0° |
| S1 | SK | CK6 | CK5 | 116.2° | 60.0° |
| S1 | SK | CK6 | HK61 | 118.6° | 60.0° |
| S1 | SK | CK6 | HK62 | 9.1° | 180.0° |
| OS3 | SG2 | OS1 | OS2 | 127.5° | 114.3° |
| OS3 | SG2 | OS1 | CD | 122.4° | 135.8° |
| OS3 | SG2 | OS2 | CD | 121.2° | 116.2° |
| OS3 | SG2 | OS2 | HO2S | 180.0° | 63.8° |
| OS3 | SG2 | CD | CC | 54.0° | 70.2° |
| OS3 | SG2 | CD | HCD1 | 180.0° | 169.8° |
| OS3 | SG2 | CD | HCD2 | 54.7° | 49.7° |
| OS1 | SG2 | OS2 | CD | 111.5° | 116.2° |
| OS1 | SG2 | OS2 | HO2S | 52.7° | 63.8° |
| OS1 | SG2 | CD | CC | 70.5° | 70.3° |
| OS1 | SG2 | CD | HCD1 | 55.5° | 49.7° |
| OS1 | SG2 | CD | HCD2 | 179.2° | 169.8° |
| OS2 | SG2 | CD | CC | 177.5° | 180.0° |
| OS2 | SG2 | CD | HCD1 | 56.4° | 60.0° |
| OS2 | SG2 | CD | HCD2 | 68.8° | 60.0° |
| CD | SG2 | OS2 | HO2S | 58.8° | 180.0° |
| SG2 | CD | CC | HCD1 | 125.7° | 120.0° |
| SG2 | CD | CC | HCD2 | 117.4° | 120.0° |
| SG2 | CD | HCD1 | HCD2 | 125.3° | 120.0° |
| SG2 | CD | CC | HCC1 | 88.1° | 60.0° |
| SG2 | CD | CC | HCC2 | 21.4° | 60.0° |
| CC | CD | HCD1 | HCD2 | 108.0° | 120.0° |
| CD | CC | HCC1 | HCC2 | 118.0° | 120.0° |
| HCD1 | CD | CC | HCC1 | 37.6° | 180.0° |
| HCD1 | CD | CC | HCC2 | 147.1° | 60.0° |
| HCD2 | CD | CC | HCC1 | 154.5° | 60.0° |
| HCD2 | CD | CC | HCC2 | 96.0° | 180.0° |
| SK | CK6 | CK5 | HK61 | 125.3° | 120.0° |
| SK | CK6 | CK5 | HK62 | 125.3° | 120.0° |
| SK | CK6 | HK61 | HK62 | 113.2° | 120.0° |
| SK | CK6 | CK5 | CK4 | 176.0° | 180.0° |
| SK | CK6 | CK5 | HK51 | 50.8° | 60.0° |
| SK | CK6 | CK5 | HK52 | 58.7° | 60.0° |
| CK5 | CK6 | HK61 | HK62 | 113.2° | 120.0° |
| CK6 | CK5 | CK4 | HK51 | 125.2° | 120.0° |
| CK6 | CK5 | CK4 | HK52 | 125.3° | 120.0° |
| CK6 | CK5 | HK51 | HK52 | 115.5° | 120.0° |
| CK6 | CK5 | CK4 | CK3 | 66.9° | 180.0° |
| CK6 | CK5 | CK4 | HK41 | 58.3° | 60.0° |
| CK6 | CK5 | CK4 | HK42 | 167.8° | 60.0° |
| HK61 | CK6 | CK5 | CK4 | 58.7° | 60.0° |
| HK61 | CK6 | CK5 | HK51 | 176.1° | 180.0° |
| HK61 | CK6 | CK5 | HK52 | 66.6° | 60.0° |
| HK62 | CK6 | CK5 | CK4 | 50.8° | 60.0° |
| HK62 | CK6 | CK5 | HK51 | 74.5° | 60.0° |
| HK62 | CK6 | CK5 | HK52 | 176.0° | 180.0° |
| CK4 | CK5 | HK51 | HK52 | 115.5° | 120.0° |
| CK5 | CK4 | CK3 | HK41 | 125.2° | 120.0° |
| CK5 | CK4 | CK3 | HK42 | 125.3° | 120.0° |
| CK5 | CK4 | HK41 | HK42 | 118.5° | 120.0° |
| CK5 | CK4 | CK3 | CK2 | 73.4° | 180.0° |
| CK5 | CK4 | CK3 | HK31 | 51.9° | 60.0° |
| CK5 | CK4 | CK3 | HK32 | 161.4° | 60.0° |
| HK51 | CK5 | CK4 | CK3 | 167.9° | 60.0° |
| HK51 | CK5 | CK4 | HK41 | 66.9° | 179.9° |
| HK51 | CK5 | CK4 | HK42 | 42.6° | 60.0° |
| HK52 | CK5 | CK4 | CK3 | 58.4° | 60.0° |
| HK52 | CK5 | CK4 | HK41 | 176.4° | 60.0° |
| HK52 | CK5 | CK4 | HK42 | 66.9° | 180.0° |
| CK3 | CK4 | HK41 | HK42 | 118.5° | 120.0° |
| CK4 | CK3 | CK2 | HK31 | 125.2° | 120.0° |
| CK4 | CK3 | CK2 | HK32 | 125.3° | 120.0° |
| CK4 | CK3 | HK31 | HK32 | 117.5° | 120.0° |
| CK4 | CK3 | CK2 | CK1 | 55.1° | 120.0° |
| CK4 | CK3 | CK2 | HC2K | 70.2° | 60.0° |
| HK41 | CK4 | CK3 | CK2 | 161.4° | 60.0° |
| HK41 | CK4 | CK3 | HK31 | 73.4° | 179.9° |
| HK41 | CK4 | CK3 | HK32 | 36.1° | 60.0° |
| HK42 | CK4 | CK3 | CK2 | 51.9° | 60.0° |
| HK42 | CK4 | CK3 | HK31 | 177.2° | 60.0° |
| HK42 | CK4 | CK3 | HK32 | 73.4° | 180.0° |
| CK2 | CK3 | HK31 | HK32 | 117.5° | 120.0° |
| CK3 | CK2 | CK1 | HC2K | 125.2° | 180.0° |
| CK3 | CK2 | CK1 | CK | 160.3° | 180.0° |
| CK3 | CK2 | CK1 | HC1K | 35.1° | 0.0° |
| HK31 | CK3 | CK2 | CK1 | 179.6° | 120.1° |
| HK31 | CK3 | CK2 | HC2K | 55.1° | 60.0° |
| HK32 | CK3 | CK2 | CK1 | 70.2° | 0.0° |
| HK32 | CK3 | CK2 | HC2K | 164.6° | 180.0° |
| CK2 | CK1 | CK | HC1K | 125.3° | 180.0° |
| CK2 | CK1 | CK | OK | 26.0° | 0.1° |
| CK2 | CK1 | CK | N | 163.6° | 180.0° |
| HC2K | CK2 | CK1 | CK | 74.4° | 0.0° |
| HC2K | CK2 | CK1 | HC1K | 160.3° | 180.0° |
| CK1 | CK | OK | N | 170.2° | 179.9° |
| CK1 | CK | N | CA | 173.4° | 180.0° |
| CK1 | CK | N | HN | 6.6° | 0.1° |
| HC1K | CK1 | CK | OK | 151.3° | 179.9° |
| HC1K | CK1 | CK | N | 38.4° | 0.0° |
| OK | CK | N | CA | 16.6° | 0.1° |
| OK | CK | N | HN | 163.4° | 180.0° |
| CK | N | CA | HN | 180.0° | 179.9° |
| CK | N | CA | C | 127.0° | 90.0° |
| CK | N | CA | CB | 108.4° | 150.1° |
| CK | N | CA | HCA | 11.6° | 30.0° |
| N | CA | C | CB | 127.5° | 120.0° |
| N | CA | C | HCA | 115.4° | 120.0° |
| N | CA | CB | HCA | 120.0° | 120.0° |
| N | CA | C | OXT | 35.3° | 150.0° |
| N | CA | C | O | 154.7° | 30.0° |
| N | CA | CB | CG2 | 54.2° | 60.0° |
| N | CA | CB | O3' | 69.1° | 60.0° |
| N | CA | CB | HCB | 172.5° | 180.0° |
| HN | N | CA | C | 52.9° | 90.0° |
| HN | N | CA | CB | 71.6° | 30.0° |
| HN | N | CA | HCA | 168.3° | 150.1° |
| C | CA | CB | HCA | 117.1° | 120.0° |
| CA | C | OXT | O | 169.6° | 180.0° |
| CA | C | O | HO | 180.0° | 180.0° |
| C | CA | CB | CG2 | 177.1° | 180.0° |
| C | CA | CB | O3' | 53.8° | 60.0° |
| C | CA | CB | HCB | 64.6° | 60.0° |
| CB | CA | C | OXT | 92.2° | 90.0° |
| CB | CA | C | O | 77.8° | 90.0° |
| CA | CB | CG2 | O3' | 123.7° | 120.0° |
| CA | CB | CG2 | HCB | 118.3° | 120.0° |
| CA | CB | O3' | HCB | 118.4° | 120.0° |
| CA | CB | CG2 | HG21 | 180.0° | 60.0° |
| CA | CB | CG2 | HG22 | 54.8° | 180.0° |
| CA | CB | CG2 | HG23 | 54.8° | 60.0° |
| CA | CB | O3' | P | 140.0° | 120.0° |
| HCA | CA | C | OXT | 150.7° | 30.1° |
| HCA | CA | C | O | 39.3° | 150.0° |
| HCA | CA | CB | CG2 | 65.9° | 60.0° |
| HCA | CA | CB | O3' | 170.9° | 180.0° |
| HCA | CA | CB | HCB | 52.5° | 60.0° |
| OXT | C | O | HO | 10.1° | 0.1° |
| CG2 | CB | O3' | HCB | 118.0° | 120.0° |
| CB | CG2 | HG21 | HG22 | 125.3° | 120.1° |
| CB | CG2 | HG21 | HG23 | 125.2° | 120.0° |
| CB | CG2 | HG22 | HG23 | 117.6° | 120.0° |
| CG2 | CB | O3' | P | 96.4° | 120.0° |
| O3' | CB | CG2 | HG21 | 56.4° | 60.0° |
| O3' | CB | CG2 | HG22 | 68.9° | 60.0° |
| O3' | CB | CG2 | HG23 | 178.4° | 180.0° |
| CB | O3' | P | O1P | 46.0° | 60.0° |
| CB | O3' | P | O2P | 69.6° | 180.0° |
| CB | O3' | P | O8P | 170.1° | 60.0° |
| HCB | CB | CG2 | HG21 | 61.7° | 180.0° |
| HCB | CB | CG2 | HG22 | 173.1° | 60.0° |
| HCB | CB | CG2 | HG23 | 63.6° | 60.0° |
| HCB | CB | O3' | P | 21.6° | 0.0° |
| HG21 | CG2 | HG22 | HG23 | 117.6° | 119.9° |
| O3' | P | O1P | O2P | 112.2° | 120.0° |
| O3' | P | O1P | O8P | 116.9° | 120.0° |
| O3' | P | O2P | O8P | 114.1° | 120.0° |
| O3' | P | O2P | HOP2 | 180.0° | 180.0° |
| O3' | P | O8P | HOP8 | 180.0° | 60.0° |
| O1P | P | O2P | O8P | 132.1° | 119.9° |
| O1P | P | O2P | HOP2 | 66.1° | 59.9° |
| O1P | P | O8P | HOP8 | 62.2° | 180.0° |
| O2P | P | O8P | HOP8 | 66.4° | 60.0° |
| O8P | P | O2P | HOP2 | 65.9° | 60.0° |
