S3I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N03 | C02 | sing | 1.38Å | 1.45Å | |
| S30 | C29 | sing | 1.71Å | 1.64Å | Aromatic |
| S30 | C04 | sing | 1.76Å | 1.63Å | Aromatic |
| C02 | C04 | sing | 1.47Å | 1.53Å | |
| C02 | N01 | doub | 1.31Å | 1.27Å | |
| C29 | C06 | doub | 1.35Å | 1.43Å | Aromatic |
| C04 | C05 | doub | 1.35Å | 1.42Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.52Å | Aromatic |
| C06 | C07 | sing | 1.48Å | 1.51Å | |
| C08 | C07 | doub | 1.39Å | 1.37Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N12 | sing | 1.40Å | 1.46Å | |
| N12 | C13 | sing | 1.35Å | 1.46Å | |
| O27 | C13 | doub | 1.21Å | 1.19Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C26 | 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 | 1.37Å | 1.37Å | Aromatic |
| C17 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.37Å | 1.40Å | Aromatic |
| C20 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.47Å | 1.53Å | |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | O23 | doub | 1.21Å | 1.19Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | 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) |
| N03 | C02 | C04 | 118.3° | 120.0° |
| N03 | C02 | N01 | 121.3° | 120.0° |
| C02 | N03 | H032 | 120.0° | 119.9° |
| C02 | N03 | H031 | 120.0° | 120.0° |
| C29 | S30 | C04 | 100.8° | 91.7° |
| S30 | C29 | C06 | 108.4° | 110.7° |
| S30 | C29 | H291 | 125.8° | 124.6° |
| S30 | C04 | C02 | 126.4° | 125.2° |
| S30 | C04 | C05 | 109.9° | 109.5° |
| C04 | C02 | N01 | 120.3° | 120.0° |
| C02 | C04 | C05 | 123.7° | 125.2° |
| C02 | N01 | H011 | 112.0° | 120.0° |
| C29 | C06 | C05 | 111.4° | 114.5° |
| C29 | C06 | C07 | 125.2° | 122.8° |
| C06 | C29 | H291 | 125.8° | 124.6° |
| C04 | C05 | C06 | 109.6° | 113.5° |
| C04 | C05 | H051 | 125.2° | 123.2° |
| C05 | C06 | C07 | 123.4° | 122.7° |
| C06 | C05 | H051 | 125.2° | 123.3° |
| C06 | C07 | C08 | 118.5° | 120.1° |
| C06 | C07 | C28 | 119.9° | 120.1° |
| C07 | C08 | C09 | 119.7° | 120.0° |
| C08 | C07 | C28 | 121.5° | 119.8° |
| C07 | C08 | H081 | 120.2° | 120.0° |
| C08 | C09 | C10 | 119.4° | 120.2° |
| C09 | C08 | H081 | 120.2° | 120.0° |
| C08 | C09 | H091 | 120.3° | 119.9° |
| C07 | C28 | C11 | 118.8° | 119.8° |
| C07 | C28 | H281 | 120.6° | 120.1° |
| C09 | C10 | C11 | 120.7° | 120.2° |
| C09 | C10 | H101 | 119.6° | 119.9° |
| C10 | C09 | H091 | 120.3° | 119.9° |
| C28 | C11 | C10 | 119.7° | 120.0° |
| C28 | C11 | N12 | 123.3° | 120.1° |
| C11 | C28 | H281 | 120.6° | 120.1° |
| C10 | C11 | N12 | 116.9° | 120.0° |
| C11 | C10 | H101 | 119.6° | 119.9° |
| C11 | N12 | C13 | 123.4° | 120.0° |
| C11 | N12 | H121 | 118.3° | 119.9° |
| N12 | C13 | O27 | 121.7° | 120.0° |
| N12 | C13 | C14 | 117.5° | 120.0° |
| C13 | N12 | H121 | 118.3° | 120.0° |
| O27 | C13 | C14 | 120.8° | 120.0° |
| C13 | C14 | C15 | 108.9° | 109.5° |
| C13 | C14 | C26 | 111.8° | 109.4° |
| C13 | C14 | O16 | 109.9° | 109.5° |
| C15 | C14 | C26 | 109.1° | 109.4° |
| C15 | C14 | O16 | 108.2° | 109.5° |
| C14 | C15 | H152 | 109.5° | 109.5° |
| C14 | C15 | H153 | 109.5° | 109.4° |
| C14 | C15 | H151 | 109.5° | 109.4° |
| C26 | C14 | O16 | 108.7° | 109.5° |
| C14 | C26 | H261 | 109.5° | 109.5° |
| C14 | C26 | H262 | 109.5° | 109.5° |
| C14 | C26 | H263 | 109.5° | 109.5° |
| C14 | O16 | C17 | 121.9° | 117.0° |
| O16 | C17 | C18 | 121.7° | 119.9° |
| O16 | C17 | C25 | 119.8° | 119.9° |
| C17 | C18 | C19 | 120.7° | 120.1° |
| C18 | C17 | C25 | 118.5° | 120.2° |
| C17 | C18 | H181 | 119.6° | 119.9° |
| C18 | C19 | C20 | 120.7° | 119.9° |
| C19 | C18 | H181 | 119.7° | 120.0° |
| C18 | C19 | H191 | 119.7° | 120.0° |
| C17 | C25 | C24 | 121.5° | 120.1° |
| C17 | C25 | H251 | 119.2° | 119.9° |
| C19 | C20 | C24 | 120.2° | 119.8° |
| C19 | C20 | C21 | 116.8° | 120.1° |
| C20 | C19 | H191 | 119.6° | 120.1° |
| C25 | C24 | C20 | 118.4° | 119.9° |
| C25 | C24 | H241 | 120.8° | 120.1° |
| C24 | C25 | H251 | 119.2° | 119.9° |
| C24 | C20 | C21 | 123.0° | 120.1° |
| C20 | C24 | H241 | 120.9° | 120.1° |
| C20 | C21 | C22 | 119.5° | 120.0° |
| C20 | C21 | O23 | 120.6° | 120.0° |
| C22 | C21 | O23 | 119.9° | 120.0° |
| C21 | C22 | H221 | 109.5° | 109.5° |
| C21 | C22 | H223 | 109.5° | 109.5° |
| C21 | C22 | H222 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.5° |
| H153 | C15 | H151 | 109.4° | 109.4° |
| H221 | C22 | H223 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.4° | 109.5° |
| H223 | C22 | H222 | 109.5° | 109.4° |
| H261 | C26 | H262 | 109.4° | 109.5° |
| H261 | C26 | H263 | 109.5° | 109.4° |
| H262 | C26 | H263 | 109.5° | 109.5° |
| H032 | N03 | H031 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | C02 | C04 | S30 | 18.1° | 0.2° |
| N03 | C02 | C04 | N01 | 177.0° | 179.9° |
| N03 | C02 | C04 | C05 | 161.7° | 180.0° |
| N03 | C02 | N01 | H011 | 176.9° | 180.0° |
| C02 | N03 | H032 | H031 | 180.0° | 180.0° |
| C29 | S30 | C04 | C02 | 178.5° | 179.9° |
| S30 | C29 | C06 | H291 | 180.0° | 179.7° |
| C29 | S30 | C04 | C05 | 1.3° | 0.3° |
| S30 | C29 | C06 | C05 | 1.0° | 0.2° |
| S30 | C29 | C06 | C07 | 177.5° | 179.7° |
| S30 | C04 | C02 | C05 | 179.8° | 179.8° |
| S30 | C04 | C02 | N01 | 164.9° | 179.7° |
| C04 | S30 | C29 | C06 | 1.4° | 0.3° |
| S30 | C04 | C05 | C06 | 0.8° | 0.2° |
| S30 | C04 | C05 | H051 | 179.2° | 179.8° |
| C04 | S30 | C29 | H291 | 178.7° | 180.0° |
| C02 | C04 | C05 | C06 | 179.0° | 180.0° |
| C02 | C04 | C05 | H051 | 1.0° | 0.0° |
| C04 | C02 | N01 | H011 | 0.0° | 0.1° |
| C04 | C02 | N03 | H032 | 177.0° | 0.1° |
| C04 | C02 | N03 | H031 | 3.0° | 180.0° |
| N01 | C02 | C04 | C05 | 15.4° | 0.1° |
| N01 | C02 | N03 | H032 | 0.0° | 180.0° |
| N01 | C02 | N03 | H031 | 180.0° | 0.1° |
| C29 | C06 | C05 | C04 | 0.1° | 0.0° |
| C29 | C06 | C05 | C07 | 178.5° | 180.0° |
| C29 | C06 | C07 | C08 | 5.5° | 179.4° |
| C29 | C06 | C07 | C28 | 177.4° | 0.0° |
| C29 | C06 | C05 | H051 | 179.8° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 178.4° | 179.9° |
| C05 | C06 | C07 | C08 | 172.9° | 0.5° |
| C05 | C06 | C07 | C28 | 4.2° | 180.0° |
| C05 | C06 | C29 | H291 | 179.0° | 180.0° |
| C06 | C07 | C08 | C28 | 177.0° | 179.5° |
| C06 | C07 | C08 | C09 | 178.9° | 179.7° |
| C06 | C07 | C28 | C11 | 179.9° | 180.0° |
| C07 | C06 | C05 | H051 | 1.6° | 0.1° |
| C06 | C07 | C08 | H081 | 1.1° | 0.0° |
| C06 | C07 | C28 | H281 | 0.1° | 0.6° |
| C07 | C06 | C29 | H291 | 2.5° | 0.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.7° |
| C07 | C08 | C09 | C10 | 0.9° | 0.6° |
| C08 | C07 | C28 | C11 | 3.1° | 0.5° |
| C07 | C08 | C09 | H091 | 179.2° | 179.5° |
| C08 | C07 | C28 | H281 | 176.9° | 180.0° |
| C09 | C08 | C07 | C28 | 1.8° | 0.8° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 1.2° | 0.0° |
| C08 | C09 | C10 | H101 | 178.8° | 179.7° |
| C07 | C28 | C11 | H281 | 180.0° | 179.5° |
| C07 | C28 | C11 | C10 | 3.4° | 0.0° |
| C07 | C28 | C11 | N12 | 180.0° | 180.0° |
| C28 | C07 | C08 | H081 | 178.2° | 179.5° |
| C09 | C10 | C11 | C28 | 2.5° | 0.3° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | N12 | 179.3° | 179.8° |
| C10 | C09 | C08 | H081 | 179.2° | 179.7° |
| C28 | C11 | C10 | N12 | 176.8° | 180.0° |
| C28 | C11 | N12 | C13 | 28.3° | 147.3° |
| C28 | C11 | C10 | H101 | 177.5° | 180.0° |
| C28 | C11 | N12 | H121 | 151.8° | 32.7° |
| C10 | C11 | N12 | C13 | 148.4° | 32.7° |
| C11 | C10 | C09 | H091 | 178.8° | 180.0° |
| C10 | C11 | C28 | H281 | 176.6° | 179.4° |
| C10 | C11 | N12 | H121 | 31.6° | 147.2° |
| C11 | N12 | C13 | H121 | 180.0° | 180.0° |
| C11 | N12 | C13 | O27 | 1.9° | 5.5° |
| C11 | N12 | C13 | C14 | 176.7° | 174.5° |
| N12 | C11 | C10 | H101 | 0.7° | 0.0° |
| N12 | C11 | C28 | H281 | 0.0° | 0.5° |
| N12 | C13 | O27 | C14 | 178.6° | 180.0° |
| N12 | C13 | C14 | C15 | 64.5° | 59.9° |
| N12 | C13 | C14 | C26 | 174.8° | 60.0° |
| N12 | C13 | C14 | O16 | 53.9° | 180.0° |
| O27 | C13 | C14 | C15 | 116.8° | 120.0° |
| O27 | C13 | C14 | C26 | 3.8° | 120.0° |
| O27 | C13 | C14 | O16 | 124.7° | 0.0° |
| O27 | C13 | N12 | H121 | 178.1° | 174.5° |
| C13 | C14 | C15 | C26 | 122.3° | 119.9° |
| C13 | C14 | C15 | O16 | 119.5° | 120.0° |
| C13 | C14 | C26 | O16 | 121.6° | 120.0° |
| C13 | C14 | O16 | C17 | 51.0° | 61.1° |
| C13 | C14 | C15 | H152 | 180.0° | 63.0° |
| C13 | C14 | C15 | H153 | 60.0° | 176.9° |
| C13 | C14 | C15 | H151 | 60.0° | 57.0° |
| C13 | C14 | C26 | H261 | 180.0° | 55.1° |
| C13 | C14 | C26 | H262 | 60.0° | 175.1° |
| C13 | C14 | C26 | H263 | 60.0° | 64.9° |
| C14 | C13 | N12 | H121 | 3.3° | 5.4° |
| C15 | C14 | C26 | O16 | 117.9° | 120.0° |
| C15 | C14 | O16 | C17 | 169.9° | 59.0° |
| C14 | C15 | H152 | H153 | 120.0° | 120.0° |
| C14 | C15 | H152 | H151 | 120.0° | 120.0° |
| C14 | C15 | H153 | H151 | 120.0° | 119.9° |
| C15 | C14 | C26 | H261 | 59.4° | 175.0° |
| C15 | C14 | C26 | H262 | 60.6° | 65.0° |
| C15 | C14 | C26 | H263 | 179.4° | 55.0° |
| C26 | C14 | O16 | C17 | 71.7° | 178.9° |
| C26 | C14 | C15 | H152 | 57.7° | 56.9° |
| C26 | C14 | C15 | H153 | 177.7° | 63.1° |
| C26 | C14 | C15 | H151 | 62.4° | 177.0° |
| C14 | C26 | H261 | H262 | 120.0° | 120.0° |
| C14 | C26 | H261 | H263 | 120.0° | 120.0° |
| C14 | C26 | H262 | H263 | 120.0° | 120.0° |
| C14 | O16 | C17 | C18 | 12.0° | 174.1° |
| C14 | O16 | C17 | C25 | 168.9° | 5.9° |
| O16 | C14 | C15 | H152 | 60.5° | 176.9° |
| O16 | C14 | C15 | H153 | 59.5° | 56.9° |
| O16 | C14 | C15 | H151 | 179.5° | 63.0° |
| O16 | C14 | C26 | H261 | 58.5° | 65.0° |
| O16 | C14 | C26 | H262 | 178.4° | 55.0° |
| O16 | C14 | C26 | H263 | 61.6° | 175.0° |
| O16 | C17 | C18 | C25 | 179.1° | 180.0° |
| O16 | C17 | C18 | C19 | 179.3° | 180.0° |
| O16 | C17 | C25 | C24 | 179.0° | 180.0° |
| O16 | C17 | C18 | H181 | 0.7° | 0.3° |
| O16 | C17 | C25 | H251 | 1.0° | 0.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C25 | C24 | 0.1° | 0.0° |
| C17 | C18 | C19 | H191 | 179.9° | 179.9° |
| C18 | C17 | C25 | H251 | 179.9° | 179.9° |
| C19 | C18 | C17 | C25 | 0.2° | 0.0° |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C18 | C19 | C20 | C24 | 0.4° | 0.0° |
| C18 | C19 | C20 | C21 | 179.9° | 180.0° |
| C17 | C25 | C24 | H251 | 180.0° | 180.0° |
| C17 | C25 | C24 | C20 | 0.5° | 0.0° |
| C25 | C17 | C18 | H181 | 179.8° | 179.7° |
| C17 | C25 | C24 | H241 | 179.5° | 180.0° |
| C19 | C20 | C24 | C25 | 0.7° | 0.0° |
| C19 | C20 | C24 | C21 | 179.7° | 180.0° |
| C19 | C20 | C21 | C22 | 123.2° | 180.0° |
| C19 | C20 | C21 | O23 | 54.4° | 0.0° |
| C20 | C19 | C18 | H181 | 179.9° | 179.7° |
| C19 | C20 | C24 | H241 | 179.4° | 180.0° |
| C25 | C24 | C20 | H241 | 180.0° | 180.0° |
| C25 | C24 | C20 | C21 | 179.6° | 180.0° |
| C24 | C20 | C21 | C22 | 57.1° | 0.0° |
| C24 | C20 | C21 | O23 | 125.3° | 180.0° |
| C24 | C20 | C19 | H191 | 179.6° | 180.0° |
| C20 | C24 | C25 | H251 | 179.5° | 179.9° |
| C20 | C21 | C22 | O23 | 177.6° | 180.0° |
| C21 | C20 | C19 | H191 | 0.1° | 0.0° |
| C21 | C20 | C24 | H241 | 0.4° | 0.0° |
| C20 | C21 | C22 | H221 | 177.6° | 90.0° |
| C20 | C21 | C22 | H223 | 57.6° | 150.0° |
| C20 | C21 | C22 | H222 | 62.4° | 30.1° |
| C21 | C22 | H221 | H223 | 120.0° | 120.0° |
| C21 | C22 | H221 | H222 | 120.0° | 120.0° |
| C21 | C22 | H223 | H222 | 120.0° | 120.0° |
| O23 | C21 | C22 | H221 | 0.0° | 90.0° |
| O23 | C21 | C22 | H223 | 120.0° | 30.0° |
| O23 | C21 | C22 | H222 | 120.0° | 149.9° |
| H101 | C10 | C09 | H091 | 1.2° | 0.3° |
| H152 | C15 | H153 | H151 | 120.0° | 120.0° |
| H181 | C18 | C19 | H191 | 0.1° | 0.2° |
| H241 | C24 | C25 | H251 | 0.5° | 0.0° |
| H081 | C08 | C09 | H091 | 0.8° | 0.2° |
| H221 | C22 | H223 | H222 | 119.9° | 120.0° |
| H261 | C26 | H262 | H263 | 120.0° | 120.0° |
