612
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C1 | sing | 1.81Å | 1.83Å | |
| C1 | C6 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | S | sing | 1.76Å | 1.86Å | |
| N8 | C7 | sing | 1.38Å | 1.41Å | |
| C12 | C7 | doub | 1.37Å | 1.39Å | |
| C11 | C12 | sing | 1.40Å | 1.45Å | |
| C12 | CF | sing | 1.51Å | 1.54Å | |
| CF | CI | sing | 1.53Å | 1.49Å | |
| CF | CH | sing | 1.53Å | 1.51Å | |
| CF | HF | sing | 1.09Å | 1.10Å | |
| CH | HH | sing | 1.09Å | 1.10Å | |
| CH | HHA | sing | 1.09Å | 1.10Å | |
| CH | HHB | sing | 1.09Å | 1.10Å | |
| CI | HI | sing | 1.09Å | 1.10Å | |
| CI | HIA | sing | 1.09Å | 1.10Å | |
| CI | HIB | sing | 1.09Å | 1.10Å | |
| O11 | C11 | doub | 1.22Å | 1.22Å | |
| N10 | C11 | sing | 1.35Å | 1.40Å | |
| C9 | N8 | sing | 1.35Å | 1.41Å | |
| N8 | CA | sing | 1.46Å | 1.48Å | |
| O9 | C9 | doub | 1.22Å | 1.23Å | |
| N10 | C9 | sing | 1.34Å | 1.39Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| CA | OB | sing | 1.43Å | 1.42Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CA | HAA | sing | 1.09Å | 1.10Å | |
| CC | OB | sing | 1.43Å | 1.43Å | |
| CC | CD | sing | 1.53Å | 1.51Å | |
| CC | HC | sing | 1.09Å | 1.10Å | |
| CC | HCA | sing | 1.09Å | 1.10Å | |
| CD | HD | sing | 1.09Å | 1.10Å | |
| CD | HDA | sing | 1.09Å | 1.10Å | |
| CD | HDB | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C1 | C6 | 108.6° | 109.5° |
| S | C1 | C2 | 105.3° | 109.4° |
| S | C1 | H1 | 113.0° | 109.4° |
| C1 | S | C7 | 108.4° | 100.0° |
| C6 | C1 | C2 | 110.3° | 109.5° |
| C6 | C1 | H1 | 108.3° | 109.5° |
| C1 | C6 | C5 | 110.7° | 109.5° |
| C1 | C6 | H6 | 109.1° | 109.5° |
| C1 | C6 | H6A | 108.8° | 109.5° |
| C2 | C1 | H1 | 111.4° | 109.5° |
| C1 | C2 | C3 | 111.0° | 109.4° |
| C1 | C2 | H2 | 109.0° | 109.5° |
| C1 | C2 | H2A | 108.6° | 109.5° |
| C3 | C2 | H2 | 109.0° | 109.4° |
| C3 | C2 | H2A | 108.7° | 109.5° |
| C2 | C3 | C4 | 110.7° | 109.5° |
| C2 | C3 | H3 | 109.0° | 109.5° |
| C2 | C3 | H3A | 108.8° | 109.4° |
| H2 | C2 | H2A | 110.6° | 109.5° |
| C4 | C3 | H3 | 109.0° | 109.5° |
| C4 | C3 | H3A | 108.8° | 109.5° |
| C3 | C4 | C5 | 110.3° | 109.4° |
| C3 | C4 | H4 | 109.2° | 109.4° |
| C3 | C4 | H4A | 109.0° | 109.5° |
| H3 | C3 | H3A | 110.5° | 109.5° |
| C5 | C4 | H4 | 109.2° | 109.5° |
| C5 | C4 | H4A | 109.0° | 109.4° |
| C4 | C5 | C6 | 110.1° | 109.5° |
| C4 | C5 | H5 | 109.3° | 109.5° |
| C4 | C5 | H5A | 109.1° | 109.4° |
| H4 | C4 | H4A | 110.1° | 109.5° |
| C6 | C5 | H5 | 109.3° | 109.5° |
| C6 | C5 | H5A | 109.1° | 109.5° |
| C5 | C6 | H6 | 109.1° | 109.5° |
| C5 | C6 | H6A | 108.8° | 109.5° |
| H5 | C5 | H5A | 110.0° | 109.4° |
| H6 | C6 | H6A | 110.4° | 109.4° |
| S | C7 | N8 | 118.1° | 120.3° |
| S | C7 | C12 | 121.1° | 120.3° |
| N8 | C7 | C12 | 120.7° | 119.4° |
| C7 | N8 | C9 | 121.8° | 120.3° |
| C7 | N8 | CA | 122.2° | 119.8° |
| C7 | C12 | C11 | 119.6° | 119.1° |
| C7 | C12 | CF | 124.5° | 120.5° |
| C11 | C12 | CF | 115.3° | 120.4° |
| C12 | C11 | O11 | 123.7° | 120.2° |
| C12 | C11 | N10 | 115.9° | 119.6° |
| C12 | CF | CI | 113.9° | 109.5° |
| C12 | CF | CH | 114.6° | 109.5° |
| C12 | CF | HF | 104.1° | 109.4° |
| CI | CF | CH | 114.1° | 109.5° |
| CI | CF | HF | 104.7° | 109.5° |
| CF | CI | HI | 109.5° | 109.5° |
| CF | CI | HIA | 109.4° | 109.5° |
| CF | CI | HIB | 109.4° | 109.5° |
| CH | CF | HF | 103.8° | 109.4° |
| CF | CH | HH | 109.5° | 109.5° |
| CF | CH | HHA | 109.5° | 109.4° |
| CF | CH | HHB | 109.5° | 109.5° |
| HH | CH | HHA | 109.5° | 109.5° |
| HH | CH | HHB | 109.4° | 109.5° |
| HHA | CH | HHB | 109.5° | 109.4° |
| HI | CI | HIA | 109.5° | 109.4° |
| HI | CI | HIB | 109.5° | 109.5° |
| HIA | CI | HIB | 109.5° | 109.4° |
| O11 | C11 | N10 | 120.3° | 120.2° |
| C11 | N10 | C9 | 126.3° | 120.6° |
| C11 | N10 | HN10 | 116.9° | 119.7° |
| C9 | N8 | CA | 115.9° | 119.9° |
| N8 | C9 | O9 | 122.7° | 119.4° |
| N8 | C9 | N10 | 115.6° | 121.0° |
| N8 | CA | OB | 111.8° | 109.5° |
| N8 | CA | HA | 108.7° | 109.5° |
| N8 | CA | HAA | 108.2° | 109.5° |
| O9 | C9 | N10 | 121.8° | 119.5° |
| C9 | N10 | HN10 | 116.8° | 119.7° |
| OB | CA | HA | 108.7° | 109.5° |
| OB | CA | HAA | 108.2° | 109.5° |
| CA | OB | CC | 111.6° | 114.0° |
| HA | CA | HAA | 111.3° | 109.4° |
| OB | CC | CD | 110.8° | 109.5° |
| OB | CC | HC | 109.0° | 109.4° |
| OB | CC | HCA | 108.7° | 109.5° |
| CD | CC | HC | 109.0° | 109.5° |
| CD | CC | HCA | 108.7° | 109.5° |
| CC | CD | HD | 109.5° | 109.5° |
| CC | CD | HDA | 109.5° | 109.4° |
| CC | CD | HDB | 109.4° | 109.4° |
| HC | CC | HCA | 110.5° | 109.4° |
| HD | CD | HDA | 109.4° | 109.5° |
| HD | CD | HDB | 109.5° | 109.5° |
| HDA | CD | HDB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C1 | C6 | C2 | 114.9° | 119.9° |
| S | C1 | C6 | H1 | 123.0° | 120.0° |
| S | C1 | C2 | H1 | 122.8° | 120.0° |
| S | C1 | C2 | C3 | 173.7° | 180.0° |
| S | C1 | C2 | H2 | 66.3° | 60.1° |
| S | C1 | C2 | H2A | 54.3° | 60.0° |
| S | C1 | C6 | C5 | 172.4° | 180.0° |
| S | C1 | C6 | H6 | 52.4° | 59.9° |
| S | C1 | C6 | H6A | 68.0° | 60.0° |
| C1 | S | C7 | N8 | 74.9° | 72.5° |
| C1 | S | C7 | C12 | 102.3° | 107.2° |
| C6 | C1 | C2 | H1 | 120.2° | 120.1° |
| C6 | C1 | C2 | C3 | 56.8° | 60.1° |
| C6 | C1 | C2 | H2 | 176.8° | 180.0° |
| C6 | C1 | C2 | H2A | 62.6° | 60.0° |
| C1 | C6 | C5 | C4 | 58.2° | 60.0° |
| C1 | C6 | C5 | H6 | 120.0° | 120.0° |
| C1 | C6 | C5 | H6A | 119.5° | 120.0° |
| C1 | C6 | C5 | H5 | 61.8° | 60.0° |
| C1 | C6 | C5 | H5A | 177.9° | 179.9° |
| C1 | C6 | H6 | H6A | 119.5° | 120.0° |
| C6 | C1 | S | C7 | 84.1° | 172.6° |
| C1 | C2 | C3 | H2 | 120.0° | 119.9° |
| C1 | C2 | C3 | H2A | 119.4° | 120.1° |
| C1 | C2 | H2 | H2A | 119.4° | 120.1° |
| C1 | C2 | C3 | C4 | 56.8° | 60.0° |
| C1 | C2 | C3 | H3 | 63.2° | 60.0° |
| C1 | C2 | C3 | H3A | 176.3° | 180.0° |
| C2 | C1 | C6 | C5 | 57.5° | 60.1° |
| C2 | C1 | C6 | H6 | 62.5° | 60.0° |
| C2 | C1 | C6 | H6A | 177.0° | 179.9° |
| C2 | C1 | S | C7 | 157.8° | 67.5° |
| H1 | C1 | C2 | C3 | 63.5° | 60.0° |
| H1 | C1 | C2 | H2 | 56.5° | 59.9° |
| H1 | C1 | C2 | H2A | 177.1° | 180.0° |
| H1 | C1 | C6 | C5 | 64.6° | 60.0° |
| H1 | C1 | C6 | H6 | 175.4° | 179.9° |
| H1 | C1 | C6 | H6A | 54.9° | 60.0° |
| H1 | C1 | S | C7 | 36.0° | 52.5° |
| C3 | C2 | H2 | H2A | 119.4° | 120.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.1° |
| C2 | C3 | C4 | H3A | 119.5° | 119.9° |
| C2 | C3 | H3 | H3A | 119.5° | 120.0° |
| C2 | C3 | C4 | C5 | 57.2° | 60.0° |
| C2 | C3 | C4 | H4 | 177.2° | 180.0° |
| C2 | C3 | C4 | H4A | 62.4° | 59.9° |
| H2 | C2 | C3 | C4 | 176.8° | 180.0° |
| H2 | C2 | C3 | H3 | 56.8° | 60.0° |
| H2 | C2 | C3 | H3A | 63.7° | 60.0° |
| H2A | C2 | C3 | C4 | 62.6° | 60.0° |
| H2A | C2 | C3 | H3 | 177.5° | 180.0° |
| H2A | C2 | C3 | H3A | 56.9° | 60.0° |
| C4 | C3 | H3 | H3A | 119.5° | 120.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 119.7° | 120.0° |
| C3 | C4 | H4 | H4A | 119.7° | 120.0° |
| C3 | C4 | C5 | C6 | 57.7° | 60.0° |
| C3 | C4 | C5 | H5 | 62.3° | 60.1° |
| C3 | C4 | C5 | H5A | 177.5° | 180.0° |
| H3 | C3 | C4 | C5 | 62.7° | 60.1° |
| H3 | C3 | C4 | H4 | 57.2° | 59.9° |
| H3 | C3 | C4 | H4A | 177.6° | 180.0° |
| H3A | C3 | C4 | C5 | 176.7° | 179.9° |
| H3A | C3 | C4 | H4 | 63.3° | 60.1° |
| H3A | C3 | C4 | H4A | 57.0° | 60.0° |
| C5 | C4 | H4 | H4A | 119.7° | 120.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.1° |
| C4 | C5 | C6 | H5A | 119.7° | 120.0° |
| C4 | C5 | H5 | H5A | 119.7° | 119.9° |
| C4 | C5 | C6 | H6 | 61.8° | 60.0° |
| C4 | C5 | C6 | H6A | 177.7° | 179.9° |
| H4 | C4 | C5 | C6 | 177.8° | 180.0° |
| H4 | C4 | C5 | H5 | 57.7° | 59.9° |
| H4 | C4 | C5 | H5A | 62.5° | 60.0° |
| H4A | C4 | C5 | C6 | 61.9° | 60.0° |
| H4A | C4 | C5 | H5 | 178.1° | 180.0° |
| H4A | C4 | C5 | H5A | 57.8° | 60.1° |
| C6 | C5 | H5 | H5A | 119.7° | 120.0° |
| C5 | C6 | H6 | H6A | 119.5° | 120.0° |
| H5 | C5 | C6 | H6 | 178.2° | 180.0° |
| H5 | C5 | C6 | H6A | 57.7° | 60.0° |
| H5A | C5 | C6 | H6 | 57.9° | 60.0° |
| H5A | C5 | C6 | H6A | 62.6° | 59.9° |
| S | C7 | N8 | C12 | 177.3° | 179.7° |
| S | C7 | C12 | C11 | 176.0° | 180.0° |
| S | C7 | C12 | CF | 13.5° | 0.0° |
| S | C7 | N8 | C9 | 177.0° | 180.0° |
| S | C7 | N8 | CA | 5.3° | 0.1° |
| N8 | C7 | C12 | C11 | 1.1° | 0.3° |
| N8 | C7 | C12 | CF | 169.3° | 179.7° |
| C7 | N8 | C9 | CA | 177.8° | 179.9° |
| C7 | N8 | C9 | O9 | 178.8° | 180.0° |
| C7 | N8 | C9 | N10 | 0.7° | 0.0° |
| C7 | N8 | CA | OB | 66.7° | 76.8° |
| C7 | N8 | CA | HA | 53.3° | 163.1° |
| C7 | N8 | CA | HAA | 174.3° | 43.2° |
| C7 | C12 | C11 | CF | 171.3° | 180.0° |
| C7 | C12 | CF | CI | 82.4° | 120.0° |
| C7 | C12 | CF | CH | 51.5° | 120.0° |
| C7 | C12 | CF | HF | 164.2° | 0.1° |
| C7 | C12 | C11 | O11 | 176.9° | 180.0° |
| C7 | C12 | C11 | N10 | 0.9° | 0.0° |
| C12 | C7 | N8 | C9 | 0.3° | 0.3° |
| C12 | C7 | N8 | CA | 177.4° | 179.8° |
| C11 | C12 | CF | CI | 106.8° | 60.1° |
| C11 | C12 | CF | CH | 119.3° | 60.0° |
| C11 | C12 | CF | HF | 6.6° | 179.9° |
| C12 | C11 | O11 | N10 | 177.7° | 180.0° |
| C12 | C11 | N10 | C9 | 0.2° | 0.3° |
| C12 | C11 | N10 | HN10 | 179.8° | 179.9° |
| C12 | CF | CI | CH | 134.2° | 120.0° |
| C12 | CF | CI | HF | 113.1° | 120.0° |
| C12 | CF | CH | HF | 112.8° | 119.9° |
| C12 | CF | CH | HH | 104.2° | 179.9° |
| C12 | CF | CH | HHA | 135.8° | 59.9° |
| C12 | CF | CH | HHB | 15.8° | 60.0° |
| C12 | CF | CI | HI | 77.0° | 60.0° |
| C12 | CF | CI | HIA | 43.0° | 180.0° |
| C12 | CF | CI | HIB | 163.0° | 60.0° |
| CF | C12 | C11 | O11 | 11.8° | 0.0° |
| CF | C12 | C11 | N10 | 170.4° | 180.0° |
| CI | CF | CH | HF | 113.3° | 120.0° |
| CI | CF | CH | HH | 122.0° | 60.0° |
| CI | CF | CH | HHA | 2.0° | 180.0° |
| CI | CF | CH | HHB | 118.0° | 60.0° |
| CF | CI | HI | HIA | 120.0° | 120.0° |
| CF | CI | HI | HIB | 120.0° | 120.1° |
| CF | CI | HIA | HIB | 120.0° | 120.0° |
| CF | CH | HH | HHA | 120.0° | 120.0° |
| CF | CH | HH | HHB | 120.0° | 120.0° |
| CF | CH | HHA | HHB | 120.0° | 120.0° |
| CH | CF | CI | HI | 148.9° | 180.0° |
| CH | CF | CI | HIA | 91.2° | 60.0° |
| CH | CF | CI | HIB | 28.8° | 60.0° |
| HF | CF | CH | HH | 8.7° | 60.0° |
| HF | CF | CH | HHA | 111.3° | 60.0° |
| HF | CF | CH | HHB | 128.7° | 180.0° |
| HF | CF | CI | HI | 36.1° | 60.0° |
| HF | CF | CI | HIA | 156.1° | 60.0° |
| HF | CF | CI | HIB | 84.0° | 180.0° |
| HH | CH | HHA | HHB | 120.0° | 120.0° |
| HI | CI | HIA | HIB | 120.0° | 119.9° |
| O11 | C11 | N10 | C9 | 178.1° | 179.7° |
| O11 | C11 | N10 | HN10 | 1.9° | 0.0° |
| C11 | N10 | C9 | N8 | 1.0° | 0.2° |
| C11 | N10 | C9 | O9 | 178.6° | 179.7° |
| C11 | N10 | C9 | HN10 | 180.0° | 179.8° |
| N8 | C9 | O9 | N10 | 179.6° | 180.0° |
| N8 | C9 | N10 | HN10 | 179.0° | 180.0° |
| C9 | N8 | CA | OB | 111.1° | 103.1° |
| C9 | N8 | CA | HA | 128.9° | 17.0° |
| C9 | N8 | CA | HAA | 7.9° | 136.9° |
| CA | N8 | C9 | O9 | 1.0° | 0.1° |
| CA | N8 | C9 | N10 | 178.6° | 180.0° |
| N8 | CA | OB | HA | 120.0° | 120.0° |
| N8 | CA | OB | HAA | 119.0° | 120.0° |
| N8 | CA | HA | HAA | 119.1° | 120.0° |
| N8 | CA | OB | CC | 103.4° | 78.1° |
| O9 | C9 | N10 | HN10 | 1.5° | 0.1° |
| OB | CA | HA | HAA | 119.0° | 120.0° |
| CA | OB | CC | CD | 173.6° | 174.8° |
| CA | OB | CC | HC | 53.6° | 65.2° |
| CA | OB | CC | HCA | 67.0° | 54.8° |
| HA | CA | OB | CC | 136.6° | 41.9° |
| HAA | CA | OB | CC | 15.6° | 161.9° |
| OB | CC | CD | HC | 120.0° | 120.0° |
| OB | CC | CD | HCA | 119.5° | 120.0° |
| OB | CC | HC | HCA | 119.5° | 120.0° |
| OB | CC | CD | HD | 11.2° | 60.0° |
| OB | CC | CD | HDA | 131.1° | 180.0° |
| OB | CC | CD | HDB | 108.8° | 60.0° |
| CD | CC | HC | HCA | 119.4° | 120.0° |
| CC | CD | HD | HDA | 120.0° | 119.9° |
| CC | CD | HD | HDB | 120.0° | 120.0° |
| CC | CD | HDA | HDB | 120.0° | 119.9° |
| HC | CC | CD | HD | 108.8° | 60.0° |
| HC | CC | CD | HDA | 11.2° | 60.0° |
| HC | CC | CD | HDB | 131.2° | 180.0° |
| HCA | CC | CD | HD | 130.6° | 180.0° |
| HCA | CC | CD | HDA | 109.4° | 60.0° |
| HCA | CC | CD | HDB | 10.6° | 60.0° |
| HD | CD | HDA | HDB | 120.0° | 120.1° |
