S7I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.38Å | 1.45Å | |
| S08 | C07 | sing | 1.71Å | 1.60Å | Aromatic |
| S08 | C04 | sing | 1.76Å | 1.60Å | Aromatic |
| C07 | C06 | doub | 1.35Å | 1.43Å | Aromatic |
| C02 | C04 | sing | 1.47Å | 1.49Å | |
| C02 | N03 | doub | 1.31Å | 1.27Å | |
| C04 | C05 | doub | 1.35Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.46Å | Aromatic |
| C06 | C09 | sing | 1.48Å | 1.54Å | |
| C10 | C09 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C09 | C30 | sing | 1.39Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N14 | sing | 1.40Å | 1.47Å | |
| N14 | C15 | sing | 1.35Å | 1.47Å | |
| O16 | C15 | doub | 1.21Å | 1.18Å | |
| C15 | C17 | sing | 1.51Å | 1.57Å | |
| C21 | C17 | sing | 1.55Å | 1.55Å | |
| C21 | C20 | sing | 1.55Å | 1.35Å | |
| C17 | O22 | sing | 1.43Å | 1.35Å | |
| C17 | C18 | sing | 1.54Å | 1.59Å | |
| C20 | C19 | sing | 1.54Å | 1.64Å | |
| O22 | C23 | sing | 1.36Å | 1.45Å | |
| C18 | C19 | sing | 1.54Å | 1.34Å | |
| C23 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | C29 | sing | 1.39Å | 1.37Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C26 | sing | 1.38Å | 1.36Å | Aromatic |
| C26 | CL27 | sing | 1.74Å | 1.78Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C04 | 118.7° | 120.0° |
| N01 | C02 | N03 | 125.0° | 120.0° |
| C02 | N01 | H012 | 120.0° | 120.0° |
| C02 | N01 | H011 | 120.0° | 120.0° |
| C07 | S08 | C04 | 99.8° | 91.7° |
| S08 | C07 | C06 | 108.0° | 110.7° |
| S08 | C07 | H071 | 126.0° | 124.6° |
| S08 | C04 | C02 | 127.0° | 125.3° |
| S08 | C04 | C05 | 111.4° | 109.5° |
| C07 | C06 | C05 | 112.3° | 114.5° |
| C07 | C06 | C09 | 126.0° | 122.8° |
| C06 | C07 | H071 | 126.0° | 124.6° |
| C04 | C02 | N03 | 116.3° | 120.0° |
| C02 | C04 | C05 | 121.7° | 125.2° |
| C02 | N03 | H031 | 112.0° | 120.1° |
| C04 | C05 | C06 | 108.6° | 113.6° |
| C04 | C05 | H051 | 125.7° | 123.2° |
| C05 | C06 | C09 | 121.7° | 122.7° |
| C06 | C05 | H051 | 125.7° | 123.2° |
| C06 | C09 | C10 | 117.9° | 120.1° |
| C06 | C09 | C30 | 119.4° | 120.1° |
| C09 | C10 | C11 | 119.3° | 120.0° |
| C10 | C09 | C30 | 122.6° | 119.8° |
| C09 | C10 | H101 | 120.4° | 120.0° |
| C10 | C11 | C12 | 119.2° | 120.2° |
| C11 | C10 | H101 | 120.3° | 120.0° |
| C10 | C11 | H111 | 120.4° | 119.9° |
| C09 | C30 | C13 | 117.0° | 119.8° |
| C09 | C30 | H301 | 121.5° | 120.1° |
| C11 | C12 | C13 | 120.6° | 120.2° |
| C12 | C11 | H111 | 120.4° | 119.9° |
| C11 | C12 | H121 | 119.7° | 119.9° |
| C30 | C13 | C12 | 121.2° | 120.0° |
| C30 | C13 | N14 | 123.2° | 120.0° |
| C13 | C30 | H301 | 121.5° | 120.1° |
| C12 | C13 | N14 | 115.7° | 120.0° |
| C13 | C12 | H121 | 119.7° | 119.9° |
| C13 | N14 | C15 | 124.3° | 120.0° |
| C13 | N14 | H141 | 117.9° | 120.0° |
| N14 | C15 | O16 | 123.9° | 120.0° |
| N14 | C15 | C17 | 114.5° | 120.0° |
| C15 | N14 | H141 | 117.8° | 120.0° |
| O16 | C15 | C17 | 121.6° | 120.0° |
| C15 | C17 | C21 | 107.0° | 110.5° |
| C15 | C17 | O22 | 109.9° | 110.4° |
| C15 | C17 | C18 | 109.6° | 110.5° |
| C17 | C21 | C20 | 106.2° | 102.8° |
| C21 | C17 | O22 | 110.3° | 110.5° |
| C21 | C17 | C18 | 101.7° | 104.2° |
| C17 | C21 | H211 | 110.3° | 110.7° |
| C17 | C21 | H212 | 110.3° | 110.8° |
| C21 | C20 | C19 | 109.3° | 104.2° |
| C21 | C20 | H201 | 109.5° | 110.5° |
| C21 | C20 | H202 | 109.5° | 110.6° |
| C20 | C21 | H211 | 110.3° | 110.8° |
| C20 | C21 | H212 | 110.3° | 110.8° |
| O22 | C17 | C18 | 117.5° | 110.6° |
| C17 | O22 | C23 | 119.4° | 117.0° |
| C17 | C18 | C19 | 105.5° | 106.6° |
| C17 | C18 | H181 | 110.5° | 110.1° |
| C17 | C18 | H182 | 110.4° | 110.1° |
| C20 | C19 | C18 | 104.3° | 106.6° |
| C20 | C19 | H191 | 110.8° | 110.0° |
| C20 | C19 | H192 | 110.7° | 110.1° |
| C19 | C20 | H201 | 109.5° | 110.6° |
| C19 | C20 | H202 | 109.5° | 110.4° |
| O22 | C23 | C24 | 125.8° | 120.0° |
| O22 | C23 | C29 | 116.3° | 120.1° |
| C19 | C18 | H181 | 110.4° | 110.0° |
| C19 | C18 | H182 | 110.5° | 110.0° |
| C18 | C19 | H191 | 110.7° | 110.0° |
| C18 | C19 | H192 | 110.8° | 110.0° |
| C24 | C23 | C29 | 117.8° | 119.9° |
| C23 | C24 | C25 | 121.4° | 120.0° |
| C23 | C24 | H241 | 119.3° | 120.0° |
| C23 | C29 | C28 | 121.5° | 120.0° |
| C23 | C29 | H291 | 119.2° | 120.0° |
| C24 | C25 | C26 | 117.9° | 120.0° |
| C25 | C24 | H241 | 119.3° | 120.1° |
| C24 | C25 | H251 | 121.1° | 120.0° |
| C29 | C28 | C26 | 120.5° | 120.0° |
| C29 | C28 | H281 | 119.7° | 120.0° |
| C28 | C29 | H291 | 119.3° | 120.0° |
| C25 | C26 | C28 | 120.9° | 120.1° |
| C25 | C26 | CL27 | 123.6° | 119.9° |
| C26 | C25 | H251 | 121.1° | 120.0° |
| C28 | C26 | CL27 | 115.5° | 120.0° |
| C26 | C28 | H281 | 119.8° | 120.0° |
| H181 | C18 | H182 | 109.5° | 110.0° |
| H191 | C19 | H192 | 109.5° | 110.0° |
| H201 | C20 | H202 | 109.5° | 110.4° |
| H211 | C21 | H212 | 109.4° | 110.8° |
| H012 | N01 | H011 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C04 | S08 | 9.9° | 0.2° |
| N01 | C02 | C04 | N03 | 177.6° | 179.9° |
| N01 | C02 | C04 | C05 | 169.9° | 180.0° |
| C02 | N01 | H012 | H011 | 180.0° | 180.0° |
| N01 | C02 | N03 | H031 | 177.4° | 180.0° |
| S08 | C07 | C06 | H071 | 180.0° | 179.8° |
| C07 | S08 | C04 | C02 | 179.2° | 179.9° |
| C07 | S08 | C04 | C05 | 0.6° | 0.3° |
| S08 | C07 | C06 | C05 | 0.2° | 0.3° |
| S08 | C07 | C06 | C09 | 178.4° | 179.8° |
| C04 | S08 | C07 | C06 | 0.4° | 0.3° |
| S08 | C04 | C02 | C05 | 179.8° | 179.7° |
| S08 | C04 | C02 | N03 | 172.5° | 179.7° |
| S08 | C04 | C05 | C06 | 0.5° | 0.2° |
| S08 | C04 | C05 | H051 | 179.5° | 179.8° |
| C04 | S08 | C07 | H071 | 179.5° | 179.9° |
| C07 | C06 | C05 | C04 | 0.2° | 0.0° |
| C07 | C06 | C05 | C09 | 178.6° | 179.9° |
| C07 | C06 | C09 | C10 | 6.3° | 179.9° |
| C07 | C06 | C09 | C30 | 176.4° | 0.1° |
| C07 | C06 | C05 | H051 | 179.8° | 180.0° |
| C02 | C04 | C05 | C06 | 179.3° | 180.0° |
| C02 | C04 | C05 | H051 | 0.7° | 0.0° |
| C04 | C02 | N01 | H012 | 177.4° | 0.0° |
| C04 | C02 | N03 | H031 | 0.0° | 0.1° |
| C04 | C02 | N01 | H011 | 2.7° | 180.0° |
| N03 | C02 | C04 | C05 | 7.7° | 0.0° |
| N03 | C02 | N01 | H012 | 0.0° | 180.0° |
| N03 | C02 | N01 | H011 | 180.0° | 0.1° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C09 | 178.9° | 179.9° |
| C05 | C06 | C09 | C10 | 172.1° | 0.0° |
| C05 | C06 | C09 | C30 | 5.2° | 180.0° |
| C05 | C06 | C07 | H071 | 179.8° | 180.0° |
| C06 | C09 | C10 | C30 | 177.2° | 180.0° |
| C06 | C09 | C10 | C11 | 179.1° | 180.0° |
| C06 | C09 | C30 | C13 | 179.3° | 180.0° |
| C06 | C09 | C10 | H101 | 0.9° | 0.2° |
| C09 | C06 | C05 | H051 | 1.1° | 0.1° |
| C09 | C06 | C07 | H071 | 1.6° | 0.1° |
| C06 | C09 | C30 | H301 | 0.7° | 0.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 0.7° | 0.1° |
| C10 | C09 | C30 | C13 | 2.2° | 0.0° |
| C09 | C10 | C11 | H111 | 179.3° | 180.0° |
| C10 | C09 | C30 | H301 | 177.9° | 180.0° |
| C11 | C10 | C09 | C30 | 1.9° | 0.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H121 | 179.9° | 179.9° |
| C09 | C30 | C13 | H301 | 180.0° | 180.0° |
| C09 | C30 | C13 | C12 | 1.3° | 0.1° |
| C09 | C30 | C13 | N14 | 178.8° | 179.9° |
| C30 | C09 | C10 | H101 | 178.2° | 179.8° |
| C11 | C12 | C13 | C30 | 0.3° | 0.1° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | N14 | 179.9° | 179.9° |
| C12 | C11 | C10 | H101 | 179.3° | 179.8° |
| C30 | C13 | C12 | N14 | 179.8° | 180.0° |
| C30 | C13 | N14 | C15 | 17.6° | 144.5° |
| C30 | C13 | C12 | H121 | 179.7° | 180.0° |
| C30 | C13 | N14 | H141 | 162.4° | 35.5° |
| C12 | C13 | N14 | C15 | 162.2° | 35.6° |
| C13 | C12 | C11 | H111 | 179.9° | 180.0° |
| C12 | C13 | C30 | H301 | 178.7° | 179.9° |
| C12 | C13 | N14 | H141 | 17.8° | 144.5° |
| C13 | N14 | C15 | H141 | 180.0° | 180.0° |
| C13 | N14 | C15 | O16 | 0.2° | 5.1° |
| C13 | N14 | C15 | C17 | 179.2° | 174.9° |
| N14 | C13 | C12 | H121 | 0.1° | 0.0° |
| N14 | C13 | C30 | H301 | 1.1° | 0.0° |
| N14 | C15 | O16 | C17 | 178.9° | 180.0° |
| N14 | C15 | C17 | C21 | 87.8° | 166.3° |
| N14 | C15 | C17 | O22 | 32.0° | 43.8° |
| N14 | C15 | C17 | C18 | 162.7° | 78.8° |
| O16 | C15 | C17 | C21 | 93.2° | 13.7° |
| O16 | C15 | C17 | O22 | 146.9° | 136.2° |
| O16 | C15 | C17 | C18 | 16.3° | 101.2° |
| O16 | C15 | N14 | H141 | 179.8° | 175.0° |
| C15 | C17 | C21 | O22 | 119.6° | 122.5° |
| C15 | C17 | C21 | C18 | 115.0° | 118.7° |
| C15 | C17 | C21 | C20 | 141.9° | 156.6° |
| C15 | C17 | O22 | C18 | 126.3° | 122.6° |
| C15 | C17 | O22 | C23 | 62.0° | 54.1° |
| C15 | C17 | C18 | C19 | 150.1° | 142.3° |
| C15 | C17 | C18 | H181 | 30.7° | 98.4° |
| C15 | C17 | C18 | H182 | 90.5° | 23.0° |
| C15 | C17 | C21 | H211 | 98.6° | 38.3° |
| C15 | C17 | C21 | H212 | 22.4° | 85.0° |
| C17 | C15 | N14 | H141 | 0.8° | 5.0° |
| C17 | C21 | C20 | H211 | 119.5° | 118.3° |
| C17 | C21 | C20 | H212 | 119.5° | 118.3° |
| C21 | C17 | O22 | C18 | 115.9° | 114.9° |
| C17 | C21 | C20 | C19 | 9.9° | 37.9° |
| C21 | C17 | O22 | C23 | 179.8° | 68.5° |
| C21 | C17 | C18 | C19 | 37.1° | 23.6° |
| C21 | C17 | C18 | H181 | 82.3° | 142.9° |
| C21 | C17 | C18 | H182 | 156.5° | 95.7° |
| C17 | C21 | C20 | H201 | 110.1° | 156.6° |
| C17 | C21 | C20 | H202 | 129.8° | 80.8° |
| C17 | C21 | H211 | H212 | 121.5° | 123.3° |
| C20 | C21 | C17 | O22 | 98.5° | 80.9° |
| C20 | C21 | C17 | C18 | 27.0° | 37.9° |
| C21 | C20 | C19 | H201 | 119.9° | 118.7° |
| C21 | C20 | C19 | H202 | 120.0° | 118.8° |
| C21 | C20 | C19 | C18 | 14.3° | 23.6° |
| C21 | C20 | C19 | H191 | 104.8° | 95.7° |
| C21 | C20 | C19 | H192 | 133.5° | 142.9° |
| C21 | C20 | H201 | H202 | 120.1° | 122.7° |
| C20 | C21 | H211 | H212 | 121.5° | 123.4° |
| O22 | C17 | C18 | C19 | 83.4° | 95.1° |
| C17 | O22 | C23 | C24 | 4.6° | 174.7° |
| C17 | O22 | C23 | C29 | 176.9° | 5.1° |
| O22 | C17 | C18 | H181 | 157.2° | 24.2° |
| O22 | C17 | C18 | H182 | 36.0° | 145.6° |
| O22 | C17 | C21 | H211 | 21.0° | 160.8° |
| O22 | C17 | C21 | H212 | 142.0° | 37.5° |
| C17 | C18 | C19 | C20 | 30.7° | 0.0° |
| C18 | C17 | O22 | C23 | 64.3° | 176.7° |
| C17 | C18 | C19 | H181 | 119.4° | 119.3° |
| C17 | C18 | C19 | H182 | 119.4° | 119.3° |
| C17 | C18 | H181 | H182 | 121.8° | 121.4° |
| C17 | C18 | C19 | H191 | 88.4° | 119.2° |
| C17 | C18 | C19 | H192 | 149.9° | 119.4° |
| C18 | C17 | C21 | H211 | 146.5° | 80.4° |
| C18 | C17 | C21 | H212 | 92.5° | 156.2° |
| C20 | C19 | C18 | H191 | 119.2° | 119.2° |
| C20 | C19 | C18 | H192 | 119.2° | 119.4° |
| C20 | C19 | C18 | H181 | 88.7° | 119.3° |
| C20 | C19 | C18 | H182 | 150.1° | 119.3° |
| C20 | C19 | H191 | H192 | 122.4° | 121.5° |
| C19 | C20 | H201 | H202 | 120.1° | 122.5° |
| C19 | C20 | C21 | H211 | 129.4° | 80.4° |
| C19 | C20 | C21 | H212 | 109.6° | 156.2° |
| O22 | C23 | C24 | C29 | 178.4° | 179.8° |
| O22 | C23 | C24 | C25 | 179.3° | 179.7° |
| O22 | C23 | C29 | C28 | 179.9° | 179.7° |
| O22 | C23 | C24 | H241 | 0.7° | 0.2° |
| O22 | C23 | C29 | H291 | 0.1° | 0.2° |
| C19 | C18 | H181 | H182 | 121.8° | 121.4° |
| C18 | C19 | H191 | H192 | 122.4° | 121.4° |
| C18 | C19 | C20 | H201 | 134.3° | 142.3° |
| C18 | C19 | C20 | H202 | 105.7° | 95.2° |
| C23 | C24 | C25 | H241 | 180.0° | 179.9° |
| C24 | C23 | C29 | C28 | 1.5° | 0.1° |
| C23 | C24 | C25 | C26 | 0.0° | 0.1° |
| C23 | C24 | C25 | H251 | 180.0° | 180.0° |
| C24 | C23 | C29 | H291 | 178.5° | 179.9° |
| C29 | C23 | C24 | C25 | 0.8° | 0.1° |
| C23 | C29 | C28 | H291 | 180.0° | 180.0° |
| C23 | C29 | C28 | C26 | 1.3° | 0.0° |
| C29 | C23 | C24 | H241 | 179.1° | 180.0° |
| C23 | C29 | C28 | H281 | 178.7° | 180.0° |
| C24 | C25 | C26 | H251 | 180.0° | 179.9° |
| C24 | C25 | C26 | C28 | 0.2° | 0.0° |
| C24 | C25 | C26 | CL27 | 179.4° | 179.9° |
| C29 | C28 | C26 | C25 | 0.4° | 0.0° |
| C29 | C28 | C26 | H281 | 180.0° | 180.0° |
| C29 | C28 | C26 | CL27 | 179.9° | 180.0° |
| C25 | C26 | C28 | CL27 | 179.7° | 179.9° |
| C26 | C25 | C24 | H241 | 180.0° | 180.0° |
| C25 | C26 | C28 | H281 | 179.6° | 180.0° |
| C28 | C26 | C25 | H251 | 179.8° | 179.9° |
| C26 | C28 | C29 | H291 | 178.7° | 180.0° |
| CL27 | C26 | C25 | H251 | 0.6° | 0.0° |
| CL27 | C26 | C28 | H281 | 0.0° | 0.0° |
| H101 | C10 | C11 | H111 | 0.7° | 0.2° |
| H181 | C18 | C19 | H191 | 152.2° | 121.5° |
| H181 | C18 | C19 | H192 | 30.5° | 0.1° |
| H182 | C18 | C19 | H191 | 30.9° | 0.1° |
| H182 | C18 | C19 | H192 | 90.7° | 121.3° |
| H191 | C19 | C20 | H201 | 15.1° | 23.0° |
| H191 | C19 | C20 | H202 | 135.2° | 145.5° |
| H192 | C19 | C20 | H201 | 106.5° | 98.3° |
| H192 | C19 | C20 | H202 | 13.5° | 24.1° |
| H201 | C20 | C21 | H211 | 9.4° | 38.4° |
| H201 | C20 | C21 | H212 | 130.4° | 85.0° |
| H202 | C20 | C21 | H211 | 110.6° | 160.9° |
| H202 | C20 | C21 | H212 | 10.4° | 37.5° |
| H241 | C24 | C25 | H251 | 0.0° | 0.1° |
| H111 | C11 | C12 | H121 | 0.0° | 0.1° |
| H281 | C28 | C29 | H291 | 1.3° | 0.0° |
