S1X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.54Å | |
| C23 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.52Å | 1.54Å | |
| C04 | C03 | sing | 1.54Å | 1.51Å | |
| O22 | C09 | doub | 1.22Å | 1.19Å | |
| C07 | C03 | sing | 1.54Å | 1.52Å | |
| C07 | N08 | sing | 1.47Å | 1.44Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C09 | N08 | sing | 1.35Å | 1.47Å | |
| C09 | C10 | sing | 1.48Å | 1.55Å | |
| O27 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | O01 | sing | 1.34Å | 1.26Å | |
| C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N14 | sing | 1.39Å | 1.47Å | |
| O19 | C15 | doub | 1.21Å | 1.19Å | |
| N14 | C15 | sing | 1.35Å | 1.47Å | |
| C15 | C16 | sing | 1.51Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | C24 | 119.9° | 120.0° |
| C25 | C26 | C05 | 119.9° | 120.2° |
| C26 | C25 | H251 | 120.0° | 120.0° |
| C25 | C26 | H261 | 120.0° | 119.9° |
| C25 | C24 | C23 | 120.2° | 119.9° |
| C25 | C24 | H241 | 119.9° | 120.0° |
| C24 | C25 | H251 | 120.1° | 120.0° |
| C26 | C05 | C06 | 120.3° | 119.9° |
| C26 | C05 | C04 | 130.9° | 130.4° |
| C05 | C26 | H261 | 120.0° | 119.9° |
| C24 | C23 | C06 | 120.0° | 120.2° |
| C24 | C23 | H231 | 120.0° | 119.9° |
| C23 | C24 | H241 | 119.9° | 120.1° |
| C06 | C05 | C04 | 108.8° | 109.7° |
| C05 | C06 | C23 | 119.7° | 119.8° |
| C05 | C06 | C07 | 108.3° | 109.9° |
| C05 | C04 | C03 | 104.3° | 105.2° |
| C05 | C04 | H042 | 110.8° | 110.3° |
| C05 | C04 | H041 | 110.7° | 110.3° |
| C23 | C06 | C07 | 132.1° | 130.3° |
| C06 | C23 | H231 | 120.0° | 119.9° |
| C06 | C07 | C03 | 104.0° | 105.0° |
| C06 | C07 | N08 | 114.1° | 110.3° |
| C06 | C07 | H071 | 108.5° | 110.3° |
| C04 | C03 | C07 | 103.0° | 102.6° |
| C04 | C03 | C02 | 109.6° | 110.8° |
| C04 | C03 | H031 | 110.7° | 110.8° |
| C03 | C04 | H042 | 110.8° | 110.4° |
| C03 | C04 | H041 | 110.7° | 110.3° |
| O22 | C09 | N08 | 121.5° | 120.0° |
| O22 | C09 | C10 | 121.5° | 120.0° |
| C03 | C07 | N08 | 111.3° | 110.1° |
| C07 | C03 | C02 | 112.2° | 110.9° |
| C07 | C03 | H031 | 110.6° | 110.8° |
| C03 | C07 | H071 | 108.8° | 110.6° |
| C07 | N08 | C09 | 122.9° | 120.0° |
| N08 | C07 | H071 | 109.9° | 110.3° |
| C07 | N08 | H081 | 118.6° | 120.0° |
| C03 | C02 | O27 | 120.5° | 120.0° |
| C03 | C02 | O01 | 119.8° | 120.0° |
| C02 | C03 | H031 | 110.5° | 110.7° |
| N08 | C09 | C10 | 117.0° | 120.1° |
| C09 | N08 | H081 | 118.5° | 120.0° |
| C09 | C10 | C11 | 122.3° | 120.1° |
| C09 | C10 | C21 | 118.1° | 120.0° |
| O27 | C02 | O01 | 119.7° | 120.0° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| C10 | C11 | C12 | 119.7° | 120.0° |
| C11 | C10 | C21 | 119.6° | 119.9° |
| C10 | C11 | H111 | 120.2° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C11 | C12 | H121 | 119.9° | 120.0° |
| C12 | C11 | H111 | 120.2° | 120.0° |
| C10 | C21 | C20 | 120.7° | 119.9° |
| C10 | C21 | H211 | 119.7° | 120.1° |
| C12 | C13 | C20 | 119.8° | 120.2° |
| C12 | C13 | N14 | 123.2° | 119.9° |
| C13 | C12 | H121 | 119.8° | 120.0° |
| C21 | C20 | C13 | 120.0° | 120.1° |
| C21 | C20 | H201 | 120.0° | 119.9° |
| C20 | C21 | H211 | 119.7° | 120.0° |
| C20 | C13 | N14 | 117.0° | 119.9° |
| C13 | C20 | H201 | 120.0° | 120.0° |
| C13 | N14 | C15 | 123.1° | 120.0° |
| C13 | N14 | H141 | 118.4° | 119.9° |
| O19 | C15 | N14 | 122.5° | 120.0° |
| O19 | C15 | C16 | 119.2° | 120.0° |
| N14 | C15 | C16 | 118.3° | 120.0° |
| C15 | N14 | H141 | 118.4° | 120.0° |
| C15 | C16 | C17 | 115.8° | 117.5° |
| C15 | C16 | C18 | 114.4° | 117.5° |
| C15 | C16 | H161 | 117.8° | 115.5° |
| C17 | C16 | C18 | 60.0° | 60.0° |
| C16 | C17 | C18 | 59.9° | 60.0° |
| C17 | C16 | H161 | 118.0° | 117.5° |
| C16 | C17 | H172 | 120.0° | 117.5° |
| C16 | C17 | H171 | 120.0° | 117.5° |
| C16 | C18 | C17 | 60.0° | 60.0° |
| C16 | C18 | H181 | 120.0° | 117.5° |
| C16 | C18 | H182 | 120.0° | 117.5° |
| C18 | C16 | H161 | 118.0° | 117.5° |
| C17 | C18 | H181 | 120.0° | 117.5° |
| C17 | C18 | H182 | 120.0° | 117.5° |
| C18 | C17 | H172 | 120.0° | 117.5° |
| C18 | C17 | H171 | 120.0° | 117.5° |
| H181 | C18 | H182 | 109.5° | 115.5° |
| H172 | C17 | H171 | 109.5° | 115.6° |
| H042 | C04 | H041 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | C24 | H251 | 180.0° | 179.7° |
| C25 | C26 | C05 | H261 | 180.0° | 179.6° |
| C26 | C25 | C24 | C23 | 0.2° | 0.1° |
| C25 | C26 | C05 | C06 | 0.4° | 0.3° |
| C25 | C26 | C05 | C04 | 179.7° | 179.9° |
| C26 | C25 | C24 | H241 | 179.9° | 179.9° |
| C24 | C25 | C26 | C05 | 0.1° | 0.3° |
| C25 | C24 | C23 | H241 | 180.0° | 180.0° |
| C25 | C24 | C23 | C06 | 0.2° | 0.0° |
| C25 | C24 | C23 | H231 | 179.8° | 180.0° |
| C24 | C25 | C26 | H261 | 179.9° | 179.9° |
| C26 | C05 | C06 | C04 | 179.5° | 179.8° |
| C26 | C05 | C06 | C23 | 0.7° | 0.1° |
| C26 | C05 | C06 | C07 | 179.7° | 180.0° |
| C26 | C05 | C04 | C03 | 159.4° | 163.0° |
| C26 | C05 | C04 | H042 | 40.2° | 44.1° |
| C26 | C05 | C04 | H041 | 81.5° | 78.0° |
| C05 | C26 | C25 | H251 | 179.9° | 180.0° |
| C24 | C23 | C06 | C05 | 0.6° | 0.0° |
| C24 | C23 | C06 | H231 | 180.0° | 180.0° |
| C24 | C23 | C06 | C07 | 179.3° | 179.9° |
| C23 | C24 | C25 | H251 | 179.8° | 179.9° |
| C05 | C06 | C23 | C07 | 178.7° | 179.9° |
| C06 | C05 | C04 | C03 | 20.0° | 17.2° |
| C05 | C06 | C07 | C03 | 21.2° | 16.9° |
| C05 | C06 | C07 | N08 | 142.6° | 101.7° |
| C06 | C05 | C04 | H042 | 139.2° | 136.1° |
| C06 | C05 | C04 | H041 | 99.1° | 101.8° |
| C05 | C06 | C07 | H071 | 94.6° | 136.1° |
| C05 | C06 | C23 | H231 | 179.4° | 180.0° |
| C06 | C05 | C26 | H261 | 179.6° | 179.9° |
| C04 | C05 | C06 | C23 | 179.8° | 180.0° |
| C04 | C05 | C06 | C07 | 0.8° | 0.1° |
| C05 | C04 | C03 | H042 | 119.2° | 118.9° |
| C05 | C04 | C03 | H041 | 119.2° | 119.0° |
| C05 | C04 | C03 | C07 | 32.2° | 26.2° |
| C05 | C04 | C03 | C02 | 87.4° | 144.6° |
| C05 | C04 | C03 | H031 | 150.4° | 92.1° |
| C05 | C04 | H042 | H041 | 122.4° | 122.1° |
| C04 | C05 | C26 | H261 | 0.2° | 0.3° |
| C23 | C06 | C07 | C03 | 160.0° | 163.0° |
| C23 | C06 | C07 | N08 | 38.6° | 78.4° |
| C23 | C06 | C07 | H071 | 84.2° | 43.7° |
| C06 | C23 | C24 | H241 | 179.8° | 180.0° |
| C06 | C07 | C03 | C04 | 32.6° | 26.1° |
| C06 | C07 | C03 | N08 | 123.3° | 118.7° |
| C06 | C07 | C03 | H071 | 115.6° | 119.0° |
| C06 | C07 | N08 | H071 | 122.1° | 122.2° |
| C06 | C07 | C03 | C02 | 85.1° | 144.4° |
| C06 | C07 | N08 | C09 | 77.9° | 89.7° |
| C06 | C07 | C03 | H031 | 151.0° | 92.2° |
| C07 | C06 | C23 | H231 | 0.6° | 0.1° |
| C06 | C07 | N08 | H081 | 102.1° | 90.3° |
| C04 | C03 | C07 | C02 | 117.8° | 118.4° |
| C04 | C03 | C07 | H031 | 118.4° | 118.3° |
| C04 | C03 | C07 | N08 | 155.9° | 92.7° |
| C04 | C03 | C02 | H031 | 122.3° | 123.4° |
| C04 | C03 | C02 | O27 | 12.0° | 22.9° |
| C04 | C03 | C02 | O01 | 168.3° | 157.1° |
| C03 | C04 | H042 | H041 | 122.4° | 122.1° |
| C04 | C03 | C07 | H071 | 82.9° | 145.1° |
| O22 | C09 | N08 | C07 | 1.1° | 0.0° |
| O22 | C09 | N08 | C10 | 179.8° | 180.0° |
| O22 | C09 | C10 | C11 | 6.7° | 0.0° |
| O22 | C09 | C10 | C21 | 172.8° | 180.0° |
| O22 | C09 | N08 | H081 | 178.9° | 180.0° |
| C03 | C07 | N08 | H071 | 120.6° | 122.4° |
| C07 | C03 | C02 | H031 | 123.9° | 123.4° |
| C03 | C07 | N08 | C09 | 164.8° | 154.8° |
| C07 | C03 | C02 | O27 | 101.8° | 90.3° |
| C07 | C03 | C02 | O01 | 78.0° | 89.6° |
| C07 | C03 | C04 | H042 | 151.4° | 145.1° |
| C07 | C03 | C04 | H041 | 87.0° | 92.8° |
| C03 | C07 | N08 | H081 | 15.2° | 25.2° |
| N08 | C07 | C03 | C02 | 38.1° | 25.7° |
| C07 | N08 | C09 | H081 | 180.0° | 180.0° |
| C07 | N08 | C09 | C10 | 179.1° | 180.0° |
| N08 | C07 | C03 | H031 | 85.8° | 149.1° |
| C03 | C02 | O27 | O01 | 179.7° | 179.9° |
| C02 | C03 | C04 | H042 | 31.8° | 96.5° |
| C02 | C03 | C04 | H041 | 153.5° | 25.6° |
| C02 | C03 | C07 | H071 | 159.3° | 96.5° |
| C03 | C02 | O01 | H1 | 179.7° | 180.0° |
| N08 | C09 | C10 | C11 | 173.1° | 180.0° |
| N08 | C09 | C10 | C21 | 7.4° | 0.0° |
| C09 | N08 | C07 | H071 | 44.3° | 32.4° |
| C09 | C10 | C11 | C21 | 179.5° | 180.0° |
| C09 | C10 | C11 | C12 | 179.9° | 180.0° |
| C09 | C10 | C21 | C20 | 179.8° | 179.8° |
| C09 | C10 | C11 | H111 | 0.1° | 0.0° |
| C09 | C10 | C21 | H211 | 0.2° | 0.0° |
| C10 | C09 | N08 | H081 | 1.0° | 0.0° |
| O27 | C02 | C03 | H031 | 134.3° | 146.3° |
| O27 | C02 | O01 | H1 | 0.0° | 0.1° |
| O01 | C02 | C03 | H031 | 45.9° | 33.7° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.1° |
| C11 | C10 | C21 | C20 | 0.3° | 0.2° |
| C10 | C11 | C12 | H121 | 179.6° | 180.0° |
| C11 | C10 | C21 | H211 | 179.7° | 180.0° |
| C12 | C11 | C10 | C21 | 0.4° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C20 | 0.3° | 0.3° |
| C11 | C12 | C13 | N14 | 179.8° | 179.9° |
| C10 | C21 | C20 | H211 | 180.0° | 179.8° |
| C10 | C21 | C20 | C13 | 0.2° | 0.4° |
| C21 | C10 | C11 | H111 | 179.7° | 180.0° |
| C10 | C21 | C20 | H201 | 179.8° | 179.7° |
| C12 | C13 | C20 | C21 | 0.2° | 0.5° |
| C12 | C13 | C20 | N14 | 179.5° | 179.8° |
| C12 | C13 | N14 | C15 | 0.7° | 146.8° |
| C13 | C12 | C11 | H111 | 179.7° | 179.9° |
| C12 | C13 | C20 | H201 | 179.8° | 179.7° |
| C12 | C13 | N14 | H141 | 179.3° | 33.3° |
| C21 | C20 | C13 | H201 | 180.0° | 179.8° |
| C21 | C20 | C13 | N14 | 179.7° | 179.8° |
| C20 | C13 | N14 | C15 | 178.8° | 33.4° |
| C20 | C13 | C12 | H121 | 179.7° | 179.7° |
| C13 | C20 | C21 | H211 | 179.8° | 179.7° |
| C20 | C13 | N14 | H141 | 1.2° | 146.5° |
| C13 | N14 | C15 | O19 | 0.6° | 5.2° |
| C13 | N14 | C15 | H141 | 180.0° | 179.9° |
| C13 | N14 | C15 | C16 | 179.5° | 174.9° |
| N14 | C13 | C12 | H121 | 0.2° | 0.0° |
| N14 | C13 | C20 | H201 | 0.2° | 0.1° |
| O19 | C15 | N14 | C16 | 179.9° | 179.9° |
| O19 | C15 | C16 | C17 | 3.7° | 0.0° |
| O19 | C15 | C16 | C18 | 70.8° | 68.6° |
| O19 | C15 | C16 | H161 | 143.9° | 145.7° |
| O19 | C15 | N14 | H141 | 179.4° | 174.9° |
| N14 | C15 | C16 | C17 | 176.4° | 179.9° |
| N14 | C15 | C16 | C18 | 109.4° | 111.4° |
| N14 | C15 | C16 | H161 | 36.0° | 34.3° |
| C15 | C16 | C17 | C18 | 104.5° | 107.5° |
| C15 | C16 | C17 | H161 | 147.5° | 145.0° |
| C15 | C16 | C18 | H161 | 145.3° | 145.0° |
| C15 | C16 | C18 | H181 | 2.7° | 0.0° |
| C15 | C16 | C18 | H182 | 143.7° | 145.0° |
| C15 | C16 | C17 | H172 | 146.0° | 0.0° |
| C15 | C16 | C17 | H171 | 4.9° | 145.0° |
| C16 | C15 | N14 | H141 | 0.4° | 5.0° |
| C17 | C16 | C18 | H161 | 107.9° | 107.5° |
| C16 | C17 | C18 | H172 | 109.4° | 107.5° |
| C16 | C17 | C18 | H171 | 109.4° | 107.5° |
| C17 | C16 | C18 | H181 | 109.5° | 107.5° |
| C17 | C16 | C18 | H182 | 109.5° | 107.5° |
| C16 | C17 | H172 | H171 | 144.8° | 145.7° |
| C16 | C18 | H181 | H182 | 144.7° | 145.7° |
| C17 | C18 | H181 | H182 | 144.7° | 145.7° |
| C18 | C17 | H172 | H171 | 144.8° | 145.7° |
| H181 | C18 | C16 | H161 | 142.6° | 145.0° |
| H181 | C18 | C17 | H172 | 141.1° | 0.0° |
| H181 | C18 | C17 | H171 | 0.0° | 145.0° |
| H182 | C18 | C16 | H161 | 1.6° | 0.0° |
| H182 | C18 | C17 | H172 | 0.0° | 145.0° |
| H182 | C18 | C17 | H171 | 141.1° | 0.0° |
| H161 | C16 | C17 | H172 | 1.5° | 145.0° |
| H161 | C16 | C17 | H171 | 142.6° | 0.1° |
| H121 | C12 | C11 | H111 | 0.4° | 0.0° |
| H201 | C20 | C21 | H211 | 0.2° | 0.1° |
| H031 | C03 | C04 | H042 | 90.4° | 26.9° |
| H031 | C03 | C04 | H041 | 31.3° | 148.9° |
| H031 | C03 | C07 | H071 | 35.4° | 26.8° |
| H071 | C07 | N08 | H081 | 135.8° | 147.6° |
| H231 | C23 | C24 | H241 | 0.2° | 0.0° |
| H241 | C24 | C25 | H251 | 0.2° | 0.2° |
| H251 | C25 | C26 | H261 | 0.1° | 0.4° |
