S2E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.38Å | 1.44Å | |
| S08 | C07 | sing | 1.71Å | 1.65Å | Aromatic |
| S08 | C04 | sing | 1.76Å | 1.62Å | Aromatic |
| C07 | C06 | doub | 1.35Å | 1.42Å | 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 | 1.49Å | Aromatic |
| C06 | C09 | sing | 1.48Å | 1.51Å | |
| C10 | C09 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | N14 | sing | 1.40Å | 1.46Å | |
| N14 | C15 | sing | 1.35Å | 1.45Å | |
| O16 | C15 | doub | 1.21Å | 1.19Å | |
| C15 | C17 | sing | 1.51Å | 1.54Å | |
| C22 | C17 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.55Å | |
| C17 | C18 | sing | 1.53Å | 1.46Å | |
| C17 | O23 | sing | 1.43Å | 1.46Å | |
| C21 | O20 | sing | 1.43Å | 1.46Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| O23 | C24 | sing | 1.36Å | 1.41Å | |
| O20 | C19 | sing | 1.43Å | 1.46Å | |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C27 | sing | 1.38Å | 1.37Å | Aromatic |
| C27 | CL1 | sing | 1.74Å | 1.77Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | 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 | 117.5° | 120.0° |
| N01 | C02 | N03 | 123.8° | 120.0° |
| C02 | N01 | H012 | 120.0° | 120.0° |
| C02 | N01 | H011 | 120.0° | 120.0° |
| C07 | S08 | C04 | 99.5° | 91.7° |
| S08 | C07 | C06 | 108.4° | 110.8° |
| S08 | C07 | H071 | 125.8° | 124.6° |
| S08 | C04 | C02 | 127.6° | 125.2° |
| S08 | C04 | C05 | 110.7° | 109.5° |
| C07 | C06 | C05 | 111.6° | 114.5° |
| C07 | C06 | C09 | 128.3° | 122.8° |
| C06 | C07 | H071 | 125.8° | 124.6° |
| C04 | C02 | N03 | 118.7° | 120.0° |
| C02 | C04 | C05 | 121.7° | 125.3° |
| C02 | N03 | H031 | 112.0° | 120.0° |
| C04 | C05 | C06 | 109.9° | 113.5° |
| C04 | C05 | H051 | 125.1° | 123.2° |
| C05 | C06 | C09 | 120.2° | 122.7° |
| C06 | C05 | H051 | 125.1° | 123.3° |
| C06 | C09 | C10 | 119.2° | 120.1° |
| C06 | C09 | C31 | 118.7° | 120.1° |
| C09 | C10 | C11 | 119.0° | 120.0° |
| C10 | C09 | C31 | 122.1° | 119.9° |
| C09 | C10 | H101 | 120.5° | 120.1° |
| C10 | C11 | C12 | 119.8° | 120.2° |
| C11 | C10 | H101 | 120.5° | 119.9° |
| C10 | C11 | H111 | 120.1° | 120.0° |
| C09 | C31 | C13 | 118.6° | 119.8° |
| C09 | C31 | H311 | 120.7° | 120.1° |
| C11 | C12 | C13 | 121.1° | 120.1° |
| C12 | C11 | H111 | 120.1° | 119.8° |
| C11 | C12 | H121 | 119.4° | 119.9° |
| C31 | C13 | C12 | 119.4° | 120.0° |
| C31 | C13 | N14 | 123.5° | 120.0° |
| C13 | C31 | H311 | 120.7° | 120.1° |
| C12 | C13 | N14 | 116.9° | 120.0° |
| C13 | C12 | H121 | 119.5° | 119.9° |
| C13 | N14 | C15 | 127.7° | 120.0° |
| C13 | N14 | H141 | 116.1° | 120.0° |
| N14 | C15 | O16 | 122.9° | 120.0° |
| N14 | C15 | C17 | 114.7° | 120.0° |
| C15 | N14 | H141 | 116.1° | 120.0° |
| O16 | C15 | C17 | 122.4° | 120.0° |
| C15 | C17 | C22 | 106.5° | 109.6° |
| C15 | C17 | C18 | 113.4° | 109.5° |
| C15 | C17 | O23 | 111.5° | 109.5° |
| C17 | C22 | C21 | 112.8° | 109.2° |
| C22 | C17 | C18 | 109.4° | 109.0° |
| C22 | C17 | O23 | 102.4° | 109.6° |
| C17 | C22 | H221 | 108.6° | 109.5° |
| C17 | C22 | H222 | 108.6° | 109.5° |
| C22 | C21 | O20 | 111.1° | 109.4° |
| C22 | C21 | H211 | 109.1° | 109.4° |
| C22 | C21 | H212 | 109.1° | 109.5° |
| C21 | C22 | H221 | 108.6° | 109.6° |
| C21 | C22 | H222 | 108.7° | 109.5° |
| C18 | C17 | O23 | 112.9° | 109.6° |
| C17 | C18 | C19 | 112.3° | 109.2° |
| C17 | C18 | H181 | 108.7° | 109.6° |
| C17 | C18 | H182 | 108.7° | 109.5° |
| C17 | O23 | C24 | 120.3° | 117.1° |
| C21 | O20 | C19 | 114.1° | 114.1° |
| O20 | C21 | H211 | 109.1° | 109.5° |
| O20 | C21 | H212 | 109.1° | 109.5° |
| C18 | C19 | O20 | 111.0° | 109.4° |
| C19 | C18 | H181 | 108.7° | 109.5° |
| C19 | C18 | H182 | 108.7° | 109.5° |
| C18 | C19 | H192 | 109.1° | 109.5° |
| C18 | C19 | H191 | 109.1° | 109.5° |
| O23 | C24 | C25 | 125.0° | 120.1° |
| O23 | C24 | C30 | 116.1° | 120.0° |
| O20 | C19 | H192 | 109.1° | 109.4° |
| O20 | C19 | H191 | 109.1° | 109.5° |
| C25 | C24 | C30 | 118.9° | 119.9° |
| C24 | C25 | C26 | 120.9° | 120.0° |
| C24 | C25 | H251 | 119.5° | 120.0° |
| C24 | C30 | C29 | 120.5° | 119.9° |
| C24 | C30 | H301 | 119.7° | 120.0° |
| C25 | C26 | C27 | 118.5° | 120.0° |
| C26 | C25 | H251 | 119.5° | 120.1° |
| C25 | C26 | H261 | 120.7° | 120.0° |
| C30 | C29 | C27 | 119.8° | 120.1° |
| C30 | C29 | H291 | 120.1° | 119.9° |
| C29 | C30 | H301 | 119.7° | 120.1° |
| C26 | C27 | C29 | 121.3° | 120.1° |
| C26 | C27 | CL1 | 119.4° | 119.9° |
| C27 | C26 | H261 | 120.7° | 120.0° |
| C29 | C27 | CL1 | 119.3° | 120.0° |
| C27 | C29 | H291 | 120.1° | 120.0° |
| H181 | C18 | H182 | 109.5° | 109.6° |
| H192 | C19 | H191 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.4° | 109.5° |
| 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 | 4.4° | 0.1° |
| N01 | C02 | C04 | N03 | 178.5° | 179.8° |
| N01 | C02 | C04 | C05 | 175.6° | 179.7° |
| C02 | N01 | H012 | H011 | 180.0° | 180.0° |
| N01 | C02 | N03 | H031 | 178.4° | 179.7° |
| S08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C07 | S08 | C04 | C02 | 179.8° | 180.0° |
| C07 | S08 | C04 | C05 | 0.2° | 0.3° |
| S08 | C07 | C06 | C05 | 0.2° | 0.2° |
| S08 | C07 | C06 | C09 | 179.7° | 179.8° |
| C04 | S08 | C07 | C06 | 0.0° | 0.3° |
| S08 | C04 | C02 | C05 | 180.0° | 179.6° |
| S08 | C04 | C02 | N03 | 177.0° | 179.7° |
| S08 | C04 | C05 | C06 | 0.4° | 0.2° |
| S08 | C04 | C05 | H051 | 179.6° | 179.7° |
| C04 | S08 | C07 | H071 | 180.0° | 179.8° |
| C07 | C06 | C05 | C04 | 0.4° | 0.0° |
| C07 | C06 | C05 | C09 | 179.6° | 180.0° |
| C07 | C06 | C09 | C10 | 13.0° | 179.7° |
| C07 | C06 | C09 | C31 | 168.3° | 0.0° |
| C07 | C06 | C05 | H051 | 179.6° | 180.0° |
| C02 | C04 | C05 | C06 | 179.7° | 179.9° |
| C02 | C04 | C05 | H051 | 0.4° | 0.1° |
| C04 | C02 | N01 | H012 | 178.4° | 0.0° |
| C04 | C02 | N03 | H031 | 0.0° | 0.1° |
| C04 | C02 | N01 | H011 | 1.5° | 180.0° |
| N03 | C02 | C04 | C05 | 2.9° | 0.1° |
| N03 | C02 | N01 | H012 | 0.0° | 179.8° |
| N03 | C02 | N01 | H011 | 180.0° | 0.2° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C09 | 179.9° | 180.0° |
| C05 | C06 | C09 | C10 | 166.5° | 0.3° |
| C05 | C06 | C09 | C31 | 12.3° | 180.0° |
| C05 | C06 | C07 | H071 | 179.8° | 179.9° |
| C06 | C09 | C10 | C31 | 178.7° | 179.7° |
| C06 | C09 | C10 | C11 | 179.3° | 180.0° |
| C06 | C09 | C31 | C13 | 178.2° | 179.8° |
| C09 | C06 | C05 | H051 | 0.1° | 0.0° |
| C09 | C06 | C07 | H071 | 0.3° | 0.1° |
| C06 | C09 | C10 | H101 | 0.7° | 0.1° |
| C06 | C09 | C31 | H311 | 1.8° | 0.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.4° | 0.1° |
| C10 | C09 | C31 | C13 | 0.5° | 0.5° |
| C09 | C10 | C11 | H111 | 179.6° | 180.0° |
| C10 | C09 | C31 | H311 | 179.5° | 179.7° |
| C11 | C10 | C09 | C31 | 0.6° | 0.3° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.0° | 0.1° |
| C10 | C11 | C12 | H121 | 179.0° | 180.0° |
| C09 | C31 | C13 | H311 | 180.0° | 179.7° |
| C09 | C31 | C13 | C12 | 1.8° | 0.5° |
| C09 | C31 | C13 | N14 | 176.6° | 179.7° |
| C31 | C09 | C10 | H101 | 179.4° | 179.8° |
| C11 | C12 | C13 | C31 | 2.0° | 0.3° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | N14 | 177.2° | 179.9° |
| C12 | C11 | C10 | H101 | 179.6° | 180.0° |
| C31 | C13 | C12 | N14 | 175.2° | 179.7° |
| C31 | C13 | N14 | C15 | 23.8° | 150.0° |
| C31 | C13 | C12 | H121 | 178.0° | 179.8° |
| C31 | C13 | N14 | H141 | 156.2° | 29.9° |
| C12 | C13 | N14 | C15 | 161.2° | 30.2° |
| C13 | C12 | C11 | H111 | 179.0° | 180.0° |
| C12 | C13 | C31 | H311 | 178.2° | 179.7° |
| C12 | C13 | N14 | H141 | 18.8° | 149.8° |
| C13 | N14 | C15 | H141 | 180.0° | 180.0° |
| C13 | N14 | C15 | O16 | 3.1° | 3.1° |
| C13 | N14 | C15 | C17 | 177.8° | 176.9° |
| N14 | C13 | C12 | H121 | 2.8° | 0.0° |
| N14 | C13 | C31 | H311 | 3.4° | 0.0° |
| N14 | C15 | O16 | C17 | 179.0° | 180.0° |
| N14 | C15 | C17 | C22 | 75.9° | 77.4° |
| N14 | C15 | C17 | C18 | 163.8° | 163.1° |
| N14 | C15 | C17 | O23 | 35.0° | 42.9° |
| O16 | C15 | C17 | C22 | 105.1° | 102.6° |
| O16 | C15 | C17 | C18 | 15.3° | 16.9° |
| O16 | C15 | C17 | O23 | 144.0° | 137.1° |
| O16 | C15 | N14 | H141 | 176.9° | 176.9° |
| C15 | C17 | C22 | C18 | 122.9° | 119.9° |
| C15 | C17 | C22 | O23 | 117.1° | 120.2° |
| C15 | C17 | C22 | C21 | 174.9° | 176.8° |
| C15 | C17 | C18 | O23 | 128.0° | 120.2° |
| C15 | C17 | C18 | C19 | 175.7° | 176.9° |
| C15 | C17 | O23 | C24 | 56.8° | 51.5° |
| C15 | C17 | C18 | H181 | 55.3° | 56.9° |
| C15 | C17 | C18 | H182 | 63.9° | 63.3° |
| C15 | C17 | C22 | H221 | 64.6° | 63.2° |
| C15 | C17 | C22 | H222 | 54.3° | 56.9° |
| C17 | C15 | N14 | H141 | 2.2° | 3.0° |
| C17 | C22 | C21 | H221 | 120.5° | 120.0° |
| C17 | C22 | C21 | H222 | 120.5° | 119.9° |
| C22 | C17 | C18 | O23 | 113.3° | 120.0° |
| C17 | C22 | C21 | O20 | 48.5° | 57.6° |
| C22 | C17 | C18 | C19 | 57.0° | 57.0° |
| C22 | C17 | O23 | C24 | 170.3° | 171.7° |
| C22 | C17 | C18 | H181 | 63.4° | 63.0° |
| C22 | C17 | C18 | H182 | 177.4° | 176.9° |
| C17 | C22 | C21 | H211 | 71.7° | 62.4° |
| C17 | C22 | C21 | H212 | 168.7° | 177.6° |
| C17 | C22 | H221 | H222 | 118.5° | 120.1° |
| C21 | C22 | C17 | C18 | 52.0° | 57.0° |
| C21 | C22 | C17 | O23 | 68.0° | 63.0° |
| C22 | C21 | O20 | H211 | 120.2° | 120.0° |
| C22 | C21 | O20 | H212 | 120.2° | 120.0° |
| C22 | C21 | O20 | C19 | 50.3° | 61.1° |
| C22 | C21 | H211 | H212 | 119.3° | 120.0° |
| C21 | C22 | H221 | H222 | 118.5° | 120.1° |
| C17 | C18 | C19 | H181 | 120.4° | 120.0° |
| C17 | C18 | C19 | H182 | 120.4° | 119.9° |
| C18 | C17 | O23 | C24 | 72.2° | 68.7° |
| C17 | C18 | C19 | O20 | 59.1° | 57.6° |
| C17 | C18 | H181 | H182 | 118.7° | 120.1° |
| C17 | C18 | C19 | H192 | 179.3° | 177.6° |
| C17 | C18 | C19 | H191 | 61.2° | 62.4° |
| C18 | C17 | C22 | H221 | 172.5° | 177.0° |
| C18 | C17 | C22 | H222 | 68.5° | 62.9° |
| O23 | C17 | C18 | C19 | 56.3° | 63.0° |
| C17 | O23 | C24 | C25 | 1.4° | 179.2° |
| C17 | O23 | C24 | C30 | 179.7° | 1.0° |
| O23 | C17 | C18 | H181 | 176.7° | 177.1° |
| O23 | C17 | C18 | H182 | 64.1° | 56.9° |
| O23 | C17 | C22 | H221 | 52.5° | 57.0° |
| O23 | C17 | C22 | H222 | 171.5° | 177.1° |
| C21 | O20 | C19 | C18 | 55.4° | 61.2° |
| C21 | O20 | C19 | H192 | 175.6° | 178.9° |
| C21 | O20 | C19 | H191 | 64.9° | 58.9° |
| O20 | C21 | H211 | H212 | 119.3° | 120.1° |
| O20 | C21 | C22 | H221 | 169.0° | 177.6° |
| O20 | C21 | C22 | H222 | 72.0° | 62.3° |
| C18 | C19 | O20 | H192 | 120.2° | 120.0° |
| C18 | C19 | O20 | H191 | 120.2° | 120.0° |
| C19 | C18 | H181 | H182 | 118.7° | 120.2° |
| C18 | C19 | H192 | H191 | 119.3° | 120.1° |
| O23 | C24 | C25 | C30 | 178.2° | 179.8° |
| O23 | C24 | C25 | C26 | 178.9° | 179.8° |
| O23 | C24 | C30 | C29 | 179.8° | 179.8° |
| O23 | C24 | C25 | H251 | 1.1° | 0.3° |
| O23 | C24 | C30 | H301 | 0.2° | 0.2° |
| O20 | C19 | C18 | H181 | 61.3° | 62.3° |
| O20 | C19 | C18 | H182 | 179.5° | 177.5° |
| O20 | C19 | H192 | H191 | 119.3° | 120.0° |
| C19 | O20 | C21 | H211 | 69.9° | 58.9° |
| C19 | O20 | C21 | H212 | 170.6° | 178.9° |
| C24 | C25 | C26 | H251 | 180.0° | 180.0° |
| C25 | C24 | C30 | C29 | 1.8° | 0.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.0° |
| C24 | C25 | C26 | H261 | 179.8° | 180.0° |
| C25 | C24 | C30 | H301 | 178.2° | 180.0° |
| C30 | C24 | C25 | C26 | 0.7° | 0.0° |
| C24 | C30 | C29 | H301 | 180.0° | 180.0° |
| C24 | C30 | C29 | C27 | 2.2° | 0.1° |
| C30 | C24 | C25 | H251 | 179.3° | 180.0° |
| C24 | C30 | C29 | H291 | 177.8° | 180.0° |
| C25 | C26 | C27 | H261 | 180.0° | 180.0° |
| C25 | C26 | C27 | C29 | 0.2° | 0.1° |
| C25 | C26 | C27 | CL1 | 179.1° | 180.0° |
| C30 | C29 | C27 | C26 | 1.3° | 0.1° |
| C30 | C29 | C27 | H291 | 180.0° | 179.9° |
| C30 | C29 | C27 | CL1 | 179.7° | 180.0° |
| C26 | C27 | C29 | CL1 | 178.9° | 179.9° |
| C27 | C26 | C25 | H251 | 179.8° | 180.0° |
| C26 | C27 | C29 | H291 | 178.7° | 180.0° |
| C29 | C27 | C26 | H261 | 179.8° | 179.9° |
| C27 | C29 | C30 | H301 | 177.9° | 179.9° |
| CL1 | C27 | C26 | H261 | 0.9° | 0.0° |
| CL1 | C27 | C29 | H291 | 0.3° | 0.1° |
| H101 | C10 | C11 | H111 | 0.4° | 0.0° |
| H111 | C11 | C12 | H121 | 1.0° | 0.1° |
| H181 | C18 | C19 | H192 | 58.9° | 57.6° |
| H181 | C18 | C19 | H191 | 178.4° | 177.7° |
| H182 | C18 | C19 | H192 | 60.3° | 62.5° |
| H182 | C18 | C19 | H191 | 59.2° | 57.5° |
| H211 | C21 | C22 | H221 | 48.8° | 57.6° |
| H211 | C21 | C22 | H222 | 167.7° | 177.7° |
| H212 | C21 | C22 | H221 | 70.8° | 62.4° |
| H212 | C21 | C22 | H222 | 48.2° | 57.7° |
| H251 | C25 | C26 | H261 | 0.2° | 0.0° |
| H291 | C29 | C30 | H301 | 2.2° | 0.0° |
