NSB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O50 | S8 | sing | 1.52Å | 1.48Å | |
| O50 | H50 | sing | 0.97Å | 0.95Å | |
| S8 | O46 | doub | 1.42Å | 1.48Å | |
| S8 | O48 | doub | 1.42Å | 1.48Å | |
| S8 | C6 | sing | 1.81Å | 1.67Å | |
| C6 | C4 | sing | 1.53Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| N1 | C20 | sing | 1.47Å | 1.47Å | |
| N1 | C18 | sing | 1.47Å | 1.47Å | |
| N1 | C16 | sing | 1.47Å | 1.47Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| C20 | H203 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C16 | H163 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S8 | O50 | H50 | 109.2° | 106.8° |
| O50 | S8 | O46 | 109.1° | 102.8° |
| O50 | S8 | O48 | 110.0° | 102.8° |
| O50 | S8 | C6 | 108.5° | 103.2° |
| O46 | S8 | O48 | 108.3° | 122.1° |
| O46 | S8 | C6 | 111.0° | 111.6° |
| O48 | S8 | C6 | 109.8° | 111.6° |
| S8 | C6 | C4 | 110.4° | 109.5° |
| S8 | C6 | H61 | 111.9° | 109.5° |
| S8 | C6 | H62 | 111.9° | 109.5° |
| C4 | C6 | H61 | 111.8° | 109.4° |
| C4 | C6 | H62 | 111.9° | 109.5° |
| C6 | C4 | C2 | 111.2° | 109.5° |
| C6 | C4 | H41 | 111.6° | 109.5° |
| C6 | C4 | H42 | 111.6° | 109.5° |
| H61 | C6 | H62 | 98.5° | 109.4° |
| C2 | C4 | H41 | 111.6° | 109.4° |
| C2 | C4 | H42 | 111.5° | 109.4° |
| C4 | C2 | N1 | 115.2° | 109.5° |
| C4 | C2 | H21 | 110.1° | 109.4° |
| C4 | C2 | H22 | 110.2° | 109.4° |
| H41 | C4 | H42 | 98.8° | 109.4° |
| N1 | C2 | H21 | 110.1° | 109.5° |
| N1 | C2 | H22 | 110.1° | 109.4° |
| C2 | N1 | C20 | 106.9° | 109.5° |
| C2 | N1 | C18 | 111.0° | 109.5° |
| C2 | N1 | C16 | 112.2° | 109.5° |
| H21 | C2 | H22 | 100.1° | 109.4° |
| C20 | N1 | C18 | 108.8° | 109.5° |
| C20 | N1 | C16 | 108.6° | 109.5° |
| N1 | C20 | H201 | 107.0° | 109.4° |
| N1 | C20 | H202 | 113.2° | 109.4° |
| N1 | C20 | H203 | 113.2° | 109.5° |
| C18 | N1 | C16 | 109.2° | 109.4° |
| N1 | C18 | H181 | 111.0° | 109.5° |
| N1 | C18 | H182 | 111.7° | 109.5° |
| N1 | C18 | H183 | 111.6° | 109.4° |
| N1 | C16 | H161 | 112.2° | 109.4° |
| N1 | C16 | H162 | 111.2° | 109.5° |
| N1 | C16 | H163 | 111.2° | 109.5° |
| H201 | C20 | H202 | 113.1° | 109.5° |
| H201 | C20 | H203 | 113.2° | 109.5° |
| H202 | C20 | H203 | 97.3° | 109.5° |
| H181 | C18 | H182 | 111.7° | 109.5° |
| H181 | C18 | H183 | 111.6° | 109.5° |
| H182 | C18 | H183 | 98.7° | 109.5° |
| H161 | C16 | H162 | 111.2° | 109.5° |
| H161 | C16 | H163 | 111.2° | 109.4° |
| H162 | C16 | H163 | 99.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O50 | S8 | O46 | O48 | 119.8° | 114.3° |
| O50 | S8 | O46 | C6 | 119.6° | 110.0° |
| O50 | S8 | O48 | C6 | 119.4° | 110.0° |
| O50 | S8 | C6 | C4 | 54.5° | 180.0° |
| O50 | S8 | C6 | H61 | 70.7° | 60.0° |
| O50 | S8 | C6 | H62 | 179.8° | 60.0° |
| H50 | O50 | S8 | O46 | 180.0° | 63.8° |
| H50 | O50 | S8 | O48 | 61.3° | 63.9° |
| H50 | O50 | S8 | C6 | 58.8° | 180.0° |
| O46 | S8 | O48 | C6 | 121.4° | 135.7° |
| O46 | S8 | C6 | C4 | 174.5° | 70.2° |
| O46 | S8 | C6 | H61 | 49.2° | 49.7° |
| O46 | S8 | C6 | H62 | 60.2° | 169.7° |
| O48 | S8 | C6 | C4 | 65.7° | 70.2° |
| O48 | S8 | C6 | H61 | 169.0° | 169.8° |
| O48 | S8 | C6 | H62 | 59.5° | 49.8° |
| S8 | C6 | C4 | H61 | 125.3° | 120.0° |
| S8 | C6 | C4 | H62 | 125.3° | 120.1° |
| S8 | C6 | H61 | H62 | 117.8° | 120.0° |
| S8 | C6 | C4 | C2 | 145.8° | 180.0° |
| S8 | C6 | C4 | H41 | 20.6° | 60.0° |
| S8 | C6 | C4 | H42 | 88.9° | 60.0° |
| C4 | C6 | H61 | H62 | 117.7° | 120.0° |
| C6 | C4 | C2 | H41 | 125.3° | 120.0° |
| C6 | C4 | C2 | H42 | 125.2° | 120.1° |
| C6 | C4 | H41 | H42 | 117.5° | 120.1° |
| C6 | C4 | C2 | N1 | 142.6° | 180.0° |
| C6 | C4 | C2 | H21 | 92.1° | 59.9° |
| C6 | C4 | C2 | H22 | 17.3° | 60.0° |
| H61 | C6 | C4 | C2 | 88.9° | 60.0° |
| H61 | C6 | C4 | H41 | 145.9° | 180.0° |
| H61 | C6 | C4 | H42 | 36.4° | 60.0° |
| H62 | C6 | C4 | C2 | 20.5° | 60.0° |
| H62 | C6 | C4 | H41 | 104.7° | 60.0° |
| H62 | C6 | C4 | H42 | 145.8° | 180.0° |
| C2 | C4 | H41 | H42 | 117.4° | 119.9° |
| C4 | C2 | N1 | H21 | 125.3° | 120.0° |
| C4 | C2 | N1 | H22 | 125.3° | 120.0° |
| C4 | C2 | H21 | H22 | 116.0° | 119.9° |
| C4 | C2 | N1 | C20 | 172.8° | 60.0° |
| C4 | C2 | N1 | C18 | 68.6° | 60.1° |
| C4 | C2 | N1 | C16 | 53.8° | 180.0° |
| H41 | C4 | C2 | N1 | 17.3° | 59.9° |
| H41 | C4 | C2 | H21 | 142.6° | 180.0° |
| H41 | C4 | C2 | H22 | 108.0° | 60.0° |
| H42 | C4 | C2 | N1 | 92.1° | 60.0° |
| H42 | C4 | C2 | H21 | 33.1° | 60.1° |
| H42 | C4 | C2 | H22 | 142.6° | 179.9° |
| N1 | C2 | H21 | H22 | 115.9° | 120.0° |
| C2 | N1 | C20 | C18 | 120.0° | 120.0° |
| C2 | N1 | C20 | C16 | 121.3° | 120.0° |
| C2 | N1 | C18 | C16 | 124.3° | 120.0° |
| C2 | N1 | C20 | H201 | 180.0° | 60.0° |
| C2 | N1 | C20 | H202 | 54.7° | 60.0° |
| C2 | N1 | C20 | H203 | 54.7° | 180.0° |
| C2 | N1 | C18 | H181 | 180.0° | 180.0° |
| C2 | N1 | C18 | H182 | 54.7° | 59.9° |
| C2 | N1 | C18 | H183 | 54.8° | 60.0° |
| C2 | N1 | C16 | H161 | 180.0° | 60.1° |
| C2 | N1 | C16 | H162 | 54.8° | 60.0° |
| C2 | N1 | C16 | H163 | 54.8° | 180.0° |
| H21 | C2 | N1 | C20 | 61.9° | 180.0° |
| H21 | C2 | N1 | C18 | 56.6° | 60.0° |
| H21 | C2 | N1 | C16 | 179.1° | 60.0° |
| H22 | C2 | N1 | C20 | 47.5° | 60.0° |
| H22 | C2 | N1 | C18 | 166.0° | 180.0° |
| H22 | C2 | N1 | C16 | 71.5° | 60.0° |
| C20 | N1 | C18 | C16 | 118.3° | 120.0° |
| N1 | C20 | H201 | H202 | 125.3° | 119.9° |
| N1 | C20 | H201 | H203 | 125.3° | 120.0° |
| N1 | C20 | H202 | H203 | 119.1° | 120.0° |
| C20 | N1 | C18 | H181 | 62.5° | 59.9° |
| C20 | N1 | C18 | H182 | 172.1° | 180.0° |
| C20 | N1 | C18 | H183 | 62.6° | 60.0° |
| C20 | N1 | C16 | H161 | 62.0° | 60.0° |
| C20 | N1 | C16 | H162 | 63.3° | 180.0° |
| C20 | N1 | C16 | H163 | 172.8° | 59.9° |
| C18 | N1 | C20 | H201 | 60.0° | 60.1° |
| C18 | N1 | C20 | H202 | 65.2° | 180.0° |
| C18 | N1 | C20 | H203 | 174.7° | 60.0° |
| N1 | C18 | H181 | H182 | 125.3° | 120.0° |
| N1 | C18 | H181 | H183 | 125.2° | 119.9° |
| N1 | C18 | H182 | H183 | 117.5° | 119.9° |
| C18 | N1 | C16 | H161 | 56.5° | 179.9° |
| C18 | N1 | C16 | H162 | 178.3° | 60.0° |
| C18 | N1 | C16 | H163 | 68.8° | 60.0° |
| C16 | N1 | C20 | H201 | 58.7° | 180.0° |
| C16 | N1 | C20 | H202 | 176.1° | 60.1° |
| C16 | N1 | C20 | H203 | 66.6° | 60.0° |
| C16 | N1 | C18 | H181 | 55.8° | 60.0° |
| C16 | N1 | C18 | H182 | 69.6° | 60.0° |
| C16 | N1 | C18 | H183 | 179.0° | 180.0° |
| N1 | C16 | H161 | H162 | 125.2° | 120.0° |
| N1 | C16 | H161 | H163 | 125.2° | 119.9° |
| N1 | C16 | H162 | H163 | 117.1° | 120.0° |
| H201 | C20 | H202 | H203 | 119.1° | 120.1° |
| H181 | C18 | H182 | H183 | 117.5° | 120.0° |
| H161 | C16 | H162 | H163 | 117.1° | 120.0° |
