S2U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | doub | 1.31Å | 1.25Å | |
| S29 | C28 | sing | 1.71Å | 1.62Å | Aromatic |
| S29 | C04 | sing | 1.76Å | 1.63Å | Aromatic |
| C28 | C06 | doub | 1.35Å | 1.43Å | Aromatic |
| C02 | C04 | sing | 1.47Å | 1.52Å | |
| C02 | N03 | sing | 1.38Å | 1.44Å | |
| C04 | C05 | doub | 1.35Å | 1.43Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.52Å | Aromatic |
| C06 | C07 | sing | 1.48Å | 1.52Å | |
| C08 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N12 | sing | 1.40Å | 1.46Å | |
| N12 | C13 | sing | 1.35Å | 1.45Å | |
| O26 | C13 | doub | 1.21Å | 1.19Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C25 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | O16 | sing | 1.43Å | 1.43Å | |
| O16 | C17 | sing | 1.36Å | 1.43Å | |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | O21 | sing | 1.36Å | 1.42Å | |
| C22 | O21 | sing | 1.43Å | 1.42Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N03 | H032 | sing | 0.97Å | 1.00Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C04 | 120.9° | 120.0° |
| N01 | C02 | N03 | 121.0° | 120.0° |
| C02 | N01 | H011 | 112.0° | 120.0° |
| C28 | S29 | C04 | 100.0° | 91.7° |
| S29 | C28 | C06 | 109.6° | 110.7° |
| S29 | C28 | H281 | 125.2° | 124.7° |
| S29 | C04 | C02 | 127.4° | 125.2° |
| S29 | C04 | C05 | 110.5° | 109.5° |
| C28 | C06 | C05 | 110.6° | 114.5° |
| C28 | C06 | C07 | 124.5° | 122.7° |
| C06 | C28 | H281 | 125.2° | 124.6° |
| C04 | C02 | N03 | 118.0° | 120.0° |
| C02 | C04 | C05 | 122.1° | 125.2° |
| C02 | N03 | H032 | 120.0° | 120.0° |
| C02 | N03 | H031 | 120.0° | 120.0° |
| C04 | C05 | C06 | 109.2° | 113.5° |
| C04 | C05 | H051 | 125.4° | 123.2° |
| C05 | C06 | C07 | 124.9° | 122.8° |
| C06 | C05 | H051 | 125.4° | 123.2° |
| C06 | C07 | C08 | 116.5° | 120.1° |
| C06 | C07 | C27 | 122.5° | 120.1° |
| C07 | C08 | C09 | 120.0° | 120.0° |
| C08 | C07 | C27 | 121.0° | 119.8° |
| C07 | C08 | H081 | 120.0° | 120.0° |
| C08 | C09 | C10 | 119.6° | 120.2° |
| C09 | C08 | H081 | 120.0° | 120.0° |
| C08 | C09 | H091 | 120.2° | 119.9° |
| C07 | C27 | C11 | 118.6° | 119.8° |
| C07 | C27 | H271 | 120.7° | 120.1° |
| C09 | C10 | C11 | 120.8° | 120.2° |
| C09 | C10 | H101 | 119.6° | 119.9° |
| C10 | C09 | H091 | 120.2° | 119.9° |
| C27 | C11 | C10 | 119.9° | 120.0° |
| C27 | C11 | N12 | 124.8° | 120.0° |
| C11 | C27 | H271 | 120.7° | 120.1° |
| C10 | C11 | N12 | 115.2° | 120.0° |
| C11 | C10 | H101 | 119.6° | 119.9° |
| C11 | N12 | C13 | 125.1° | 120.0° |
| C11 | N12 | H121 | 117.4° | 120.0° |
| N12 | C13 | O26 | 121.9° | 120.0° |
| N12 | C13 | C14 | 117.1° | 120.0° |
| C13 | N12 | H121 | 117.5° | 120.0° |
| O26 | C13 | C14 | 121.0° | 120.0° |
| C13 | C14 | C25 | 109.4° | 109.5° |
| C13 | C14 | C15 | 111.1° | 109.5° |
| C13 | C14 | O16 | 110.3° | 109.5° |
| C25 | C14 | C15 | 108.6° | 109.5° |
| C25 | C14 | O16 | 107.0° | 109.5° |
| C14 | C25 | H253 | 109.5° | 109.4° |
| C14 | C25 | H251 | 109.5° | 109.5° |
| C14 | C25 | H252 | 109.4° | 109.5° |
| C15 | C14 | O16 | 110.3° | 109.5° |
| C14 | C15 | H151 | 109.5° | 109.5° |
| C14 | C15 | H152 | 109.5° | 109.5° |
| C14 | C15 | H153 | 109.5° | 109.5° |
| C14 | O16 | C17 | 124.7° | 117.0° |
| O16 | C17 | C18 | 123.7° | 120.0° |
| O16 | C17 | C24 | 118.0° | 119.9° |
| C17 | C18 | C19 | 120.6° | 120.0° |
| C18 | C17 | C24 | 118.3° | 120.0° |
| C17 | C18 | H181 | 119.7° | 120.0° |
| C18 | C19 | C20 | 120.9° | 120.0° |
| C19 | C18 | H181 | 119.7° | 120.0° |
| C18 | C19 | H191 | 119.6° | 120.0° |
| C17 | C24 | C23 | 121.5° | 120.0° |
| C17 | C24 | H241 | 119.3° | 120.0° |
| C19 | C20 | C23 | 118.7° | 120.0° |
| C19 | C20 | O21 | 122.0° | 120.0° |
| C20 | C19 | H191 | 119.6° | 120.0° |
| C24 | C23 | C20 | 120.0° | 120.0° |
| C24 | C23 | H231 | 120.0° | 120.0° |
| C23 | C24 | H241 | 119.2° | 120.0° |
| C23 | C20 | O21 | 119.3° | 120.0° |
| C20 | C23 | H231 | 120.0° | 120.0° |
| C20 | O21 | C22 | 119.4° | 117.0° |
| O21 | C22 | H223 | 109.5° | 109.5° |
| O21 | C22 | H221 | 109.5° | 109.5° |
| O21 | C22 | H222 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.4° | 109.4° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H223 | C22 | H221 | 109.5° | 109.4° |
| H223 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H253 | C25 | H251 | 109.5° | 109.5° |
| H253 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H032 | N03 | H031 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C04 | S29 | 15.4° | 179.7° |
| N01 | C02 | C04 | N03 | 176.9° | 180.0° |
| N01 | C02 | C04 | C05 | 165.1° | 0.0° |
| N01 | C02 | N03 | H032 | 176.9° | 180.0° |
| N01 | C02 | N03 | H031 | 3.1° | 0.0° |
| S29 | C28 | C06 | H281 | 180.0° | 179.9° |
| C28 | S29 | C04 | C02 | 179.3° | 180.0° |
| C28 | S29 | C04 | C05 | 1.1° | 0.3° |
| S29 | C28 | C06 | C05 | 0.4° | 0.2° |
| S29 | C28 | C06 | C07 | 179.4° | 179.8° |
| C04 | S29 | C28 | C06 | 0.9° | 0.3° |
| S29 | C04 | C02 | C05 | 179.5° | 179.7° |
| S29 | C04 | C02 | N03 | 167.7° | 0.3° |
| S29 | C04 | C05 | C06 | 1.0° | 0.2° |
| S29 | C04 | C05 | H051 | 179.0° | 179.8° |
| C04 | S29 | C28 | H281 | 179.1° | 179.9° |
| C28 | C06 | C05 | C04 | 0.4° | 0.0° |
| C28 | C06 | C05 | C07 | 179.8° | 180.0° |
| C28 | C06 | C07 | C08 | 2.0° | 179.9° |
| C28 | C06 | C07 | C27 | 177.5° | 0.0° |
| C28 | C06 | C05 | H051 | 179.6° | 180.0° |
| C02 | C04 | C05 | C06 | 179.4° | 180.0° |
| C02 | C04 | C05 | H051 | 0.6° | 0.1° |
| C04 | C02 | N01 | H011 | 176.8° | 180.0° |
| C04 | C02 | N03 | H032 | 0.0° | 0.0° |
| C04 | C02 | N03 | H031 | 180.0° | 180.0° |
| N03 | C02 | C04 | C05 | 11.8° | 180.0° |
| N03 | C02 | N01 | H011 | 0.0° | 0.0° |
| C02 | N03 | H032 | H031 | 180.0° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 179.8° | 180.0° |
| C05 | C06 | C07 | C08 | 177.7° | 0.1° |
| C05 | C06 | C07 | C27 | 2.8° | 180.0° |
| C05 | C06 | C28 | H281 | 179.6° | 179.9° |
| C06 | C07 | C08 | C27 | 179.5° | 179.9° |
| C06 | C07 | C08 | C09 | 179.9° | 179.8° |
| C06 | C07 | C27 | C11 | 178.9° | 180.0° |
| C07 | C06 | C05 | H051 | 0.2° | 0.0° |
| C06 | C07 | C08 | H081 | 0.2° | 0.0° |
| C06 | C07 | C27 | H271 | 1.1° | 0.1° |
| C07 | C06 | C28 | H281 | 0.7° | 0.1° |
| C07 | C08 | C09 | H081 | 180.0° | 179.8° |
| C07 | C08 | C09 | C10 | 0.1° | 0.3° |
| C08 | C07 | C27 | C11 | 0.5° | 0.0° |
| C07 | C08 | C09 | H091 | 180.0° | 179.8° |
| C08 | C07 | C27 | H271 | 179.5° | 180.0° |
| C09 | C08 | C07 | C27 | 0.4° | 0.3° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 1.1° | 0.0° |
| C08 | C09 | C10 | H101 | 178.9° | 180.0° |
| C07 | C27 | C11 | H271 | 180.0° | 179.9° |
| C07 | C27 | C11 | C10 | 1.7° | 0.3° |
| C07 | C27 | C11 | N12 | 178.7° | 180.0° |
| C27 | C07 | C08 | H081 | 179.7° | 179.9° |
| C09 | C10 | C11 | C27 | 2.0° | 0.3° |
| C09 | C10 | C11 | H101 | 180.0° | 180.0° |
| C09 | C10 | C11 | N12 | 179.3° | 180.0° |
| C10 | C09 | C08 | H081 | 179.9° | 180.0° |
| C27 | C11 | C10 | N12 | 177.3° | 179.7° |
| C27 | C11 | N12 | C13 | 17.3° | 146.1° |
| C27 | C11 | C10 | H101 | 178.0° | 179.8° |
| C27 | C11 | N12 | H121 | 162.7° | 33.8° |
| C10 | C11 | N12 | C13 | 159.9° | 34.2° |
| C11 | C10 | C09 | H091 | 178.9° | 180.0° |
| C10 | C11 | C27 | H271 | 178.3° | 179.7° |
| C10 | C11 | N12 | H121 | 20.1° | 145.9° |
| C11 | N12 | C13 | H121 | 180.0° | 180.0° |
| C11 | N12 | C13 | O26 | 2.1° | 5.1° |
| C11 | N12 | C13 | C14 | 177.1° | 174.9° |
| N12 | C11 | C10 | H101 | 0.7° | 0.0° |
| N12 | C11 | C27 | H271 | 1.3° | 0.0° |
| N12 | C13 | O26 | C14 | 179.1° | 180.0° |
| N12 | C13 | C14 | C25 | 61.9° | 60.0° |
| N12 | C13 | C14 | C15 | 178.1° | 60.0° |
| N12 | C13 | C14 | O16 | 55.5° | 180.0° |
| O26 | C13 | C14 | C25 | 118.9° | 120.0° |
| O26 | C13 | C14 | C15 | 1.1° | 120.0° |
| O26 | C13 | C14 | O16 | 123.7° | 0.0° |
| O26 | C13 | N12 | H121 | 177.9° | 174.8° |
| C13 | C14 | C25 | C15 | 121.5° | 120.0° |
| C13 | C14 | C25 | O16 | 119.5° | 120.0° |
| C13 | C14 | C15 | O16 | 122.6° | 120.0° |
| C13 | C14 | O16 | C17 | 55.4° | 61.9° |
| C13 | C14 | C15 | H151 | 180.0° | 175.2° |
| C13 | C14 | C15 | H152 | 60.0° | 55.2° |
| C13 | C14 | C15 | H153 | 60.0° | 64.8° |
| C13 | C14 | C25 | H253 | 180.0° | 171.9° |
| C13 | C14 | C25 | H251 | 60.0° | 68.1° |
| C13 | C14 | C25 | H252 | 60.0° | 51.9° |
| C14 | C13 | N12 | H121 | 2.9° | 5.2° |
| C25 | C14 | C15 | O16 | 117.0° | 120.0° |
| C25 | C14 | O16 | C17 | 174.3° | 58.1° |
| C25 | C14 | C15 | H151 | 59.6° | 55.3° |
| C25 | C14 | C15 | H152 | 60.4° | 64.7° |
| C25 | C14 | C15 | H153 | 179.6° | 175.2° |
| C14 | C25 | H253 | H251 | 120.0° | 120.0° |
| C14 | C25 | H253 | H252 | 120.0° | 119.9° |
| C14 | C25 | H251 | H252 | 120.0° | 120.0° |
| C15 | C14 | O16 | C17 | 67.7° | 178.1° |
| C14 | C15 | H151 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H153 | 120.0° | 120.0° |
| C14 | C15 | H152 | H153 | 120.0° | 120.0° |
| C15 | C14 | C25 | H253 | 58.5° | 51.9° |
| C15 | C14 | C25 | H251 | 178.5° | 171.9° |
| C15 | C14 | C25 | H252 | 61.5° | 68.1° |
| C14 | O16 | C17 | C18 | 7.7° | 5.5° |
| C14 | O16 | C17 | C24 | 173.1° | 174.2° |
| O16 | C14 | C15 | H151 | 57.4° | 64.7° |
| O16 | C14 | C15 | H152 | 177.4° | 175.3° |
| O16 | C14 | C15 | H153 | 62.6° | 55.2° |
| O16 | C14 | C25 | H253 | 60.6° | 68.1° |
| O16 | C14 | C25 | H251 | 59.5° | 51.9° |
| O16 | C14 | C25 | H252 | 179.5° | 171.9° |
| O16 | C17 | C18 | C24 | 179.2° | 179.7° |
| O16 | C17 | C18 | C19 | 179.8° | 179.7° |
| O16 | C17 | C24 | C23 | 179.6° | 179.6° |
| O16 | C17 | C18 | H181 | 0.2° | 0.4° |
| O16 | C17 | C24 | H241 | 0.4° | 0.2° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.5° | 0.0° |
| C18 | C17 | C24 | C23 | 0.3° | 0.1° |
| C17 | C18 | C19 | H191 | 179.5° | 179.9° |
| C18 | C17 | C24 | H241 | 179.7° | 179.9° |
| C19 | C18 | C17 | C24 | 0.6° | 0.0° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | C23 | 0.2° | 0.0° |
| C18 | C19 | C20 | O21 | 180.0° | 180.0° |
| C17 | C24 | C23 | H241 | 180.0° | 179.8° |
| C17 | C24 | C23 | C20 | 0.0° | 0.2° |
| C24 | C17 | C18 | H181 | 179.4° | 179.9° |
| C17 | C24 | C23 | H231 | 180.0° | 180.0° |
| C19 | C20 | C23 | C24 | 0.1° | 0.1° |
| C19 | C20 | C23 | O21 | 179.9° | 180.0° |
| C19 | C20 | O21 | C22 | 0.6° | 180.0° |
| C20 | C19 | C18 | H181 | 179.4° | 180.0° |
| C19 | C20 | C23 | H231 | 179.9° | 180.0° |
| C24 | C23 | C20 | H231 | 180.0° | 179.9° |
| C24 | C23 | C20 | O21 | 179.7° | 179.9° |
| C23 | C20 | O21 | C22 | 179.2° | 0.0° |
| C23 | C20 | C19 | H191 | 179.9° | 180.0° |
| C20 | C23 | C24 | H241 | 180.0° | 180.0° |
| C20 | O21 | C22 | H223 | 180.0° | 180.0° |
| C20 | O21 | C22 | H221 | 60.0° | 60.1° |
| C20 | O21 | C22 | H222 | 60.0° | 60.0° |
| O21 | C20 | C19 | H191 | 0.0° | 0.0° |
| O21 | C20 | C23 | H231 | 0.3° | 0.0° |
| O21 | C22 | H223 | H221 | 120.0° | 120.0° |
| O21 | C22 | H223 | H222 | 120.0° | 120.0° |
| O21 | C22 | H221 | H222 | 120.0° | 120.0° |
| H101 | C10 | C09 | H091 | 1.1° | 0.0° |
| H151 | C15 | H152 | H153 | 119.9° | 119.9° |
| H223 | C22 | H221 | H222 | 120.0° | 120.0° |
| H081 | C08 | C09 | H091 | 0.0° | 0.0° |
| H181 | C18 | C19 | H191 | 0.6° | 0.0° |
| H231 | C23 | C24 | H241 | 0.0° | 0.2° |
| H253 | C25 | H251 | H252 | 120.0° | 120.0° |
