INQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S01 | O02 | doub | 1.42Å | 1.39Å | |
| S01 | N03 | sing | 1.66Å | 1.48Å | |
| S01 | C04 | sing | 1.76Å | 1.62Å | |
| S01 | O29 | doub | 1.42Å | 1.40Å | |
| N03 | H031 | sing | 0.97Å | 1.02Å | |
| N03 | H032 | sing | 0.97Å | 1.02Å | |
| C04 | C05 | doub | 1.35Å | 1.45Å | Aromatic |
| C04 | S08 | sing | 1.79Å | 1.54Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.43Å | Aromatic |
| C05 | H051 | sing | 1.08Å | 1.10Å | |
| C06 | C07 | doub | 1.38Å | 1.47Å | Aromatic |
| C06 | C09 | sing | 1.49Å | 1.46Å | |
| C07 | S08 | sing | 1.76Å | 1.54Å | Aromatic |
| C07 | S12 | sing | 1.75Å | 1.54Å | |
| C09 | C10 | doub | 1.32Å | 1.57Å | |
| C09 | H091 | sing | 1.08Å | 1.10Å | |
| C10 | N11 | sing | 1.39Å | 1.54Å | |
| C10 | C15 | sing | 1.51Å | 1.53Å | |
| N11 | S12 | sing | 1.67Å | 1.52Å | |
| N11 | C23 | sing | 1.40Å | 1.48Å | |
| S12 | O13 | doub | 1.42Å | 1.41Å | |
| S12 | O14 | doub | 1.42Å | 1.41Å | |
| C15 | N21 | sing | 1.47Å | 1.63Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.53Å | 1.57Å | |
| C16 | N21 | sing | 1.47Å | 1.56Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C17 | O18 | sing | 1.43Å | 1.57Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| O18 | C19 | sing | 1.43Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C20 | N21 | sing | 1.47Å | 1.61Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C22 | C23 | doub | 1.39Å | 1.43Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.44Å | Aromatic |
| C22 | H221 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | sing | 1.39Å | 1.48Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.49Å | Aromatic |
| C24 | H241 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | sing | 1.38Å | 1.49Å | Aromatic |
| C25 | H251 | sing | 1.08Å | 1.10Å | |
| C26 | C27 | doub | 1.39Å | 1.48Å | Aromatic |
| C26 | H261 | sing | 1.08Å | 1.10Å | |
| C27 | O28 | sing | 1.36Å | 1.54Å | |
| O28 | H281 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | S01 | N03 | 109.5° | 105.7° |
| O02 | S01 | C04 | 108.2° | 105.8° |
| O02 | S01 | O29 | 109.7° | 125.4° |
| N03 | S01 | C04 | 112.0° | 107.4° |
| N03 | S01 | O29 | 108.9° | 105.8° |
| S01 | N03 | H031 | 109.5° | 120.0° |
| S01 | N03 | H032 | 112.2° | 120.0° |
| C04 | S01 | O29 | 108.7° | 105.8° |
| S01 | C04 | C05 | 123.6° | 128.8° |
| S01 | C04 | S08 | 130.4° | 128.8° |
| H031 | N03 | H032 | 112.2° | 120.0° |
| C05 | C04 | S08 | 106.1° | 102.4° |
| C04 | C05 | C06 | 111.2° | 120.0° |
| C04 | C05 | H051 | 125.1° | 120.0° |
| C04 | S08 | C07 | 106.5° | 97.6° |
| C06 | C05 | H051 | 123.7° | 120.0° |
| C05 | C06 | C07 | 110.5° | 115.3° |
| C05 | C06 | C09 | 130.8° | 126.5° |
| C07 | C06 | C09 | 118.7° | 118.2° |
| C06 | C07 | S08 | 105.8° | 104.7° |
| C06 | C07 | S12 | 120.6° | 123.1° |
| C06 | C09 | C10 | 126.5° | 122.9° |
| C06 | C09 | H091 | 112.8° | 118.5° |
| S08 | C07 | S12 | 133.6° | 132.2° |
| C07 | S12 | N11 | 119.6° | 102.8° |
| C07 | S12 | O13 | 109.6° | 106.4° |
| C07 | S12 | O14 | 109.5° | 106.4° |
| C10 | C09 | H091 | 120.7° | 118.6° |
| C09 | C10 | N11 | 112.7° | 126.3° |
| C09 | C10 | C15 | 129.2° | 116.8° |
| N11 | C10 | C15 | 118.2° | 116.9° |
| C10 | N11 | S12 | 121.8° | 117.8° |
| C10 | N11 | C23 | 105.6° | 121.1° |
| C10 | C15 | N21 | 93.3° | 109.5° |
| C10 | C15 | H151 | 118.6° | 109.5° |
| C10 | C15 | H152 | 118.6° | 109.4° |
| S12 | N11 | C23 | 108.0° | 121.1° |
| N11 | S12 | O13 | 101.5° | 106.5° |
| N11 | S12 | O14 | 110.3° | 106.5° |
| N11 | C23 | C22 | 120.4° | 120.0° |
| N11 | C23 | C24 | 121.2° | 120.1° |
| O13 | S12 | O14 | 105.2° | 126.0° |
| N21 | C15 | H151 | 118.6° | 109.5° |
| N21 | C15 | H152 | 118.6° | 109.4° |
| C15 | N21 | C16 | 113.1° | 106.7° |
| C15 | N21 | C20 | 109.7° | 106.6° |
| H151 | C15 | H152 | 91.6° | 109.4° |
| C17 | C16 | N21 | 110.3° | 109.5° |
| C17 | C16 | H161 | 112.0° | 109.5° |
| C17 | C16 | H162 | 111.9° | 109.5° |
| C16 | C17 | O18 | 111.6° | 109.7° |
| C16 | C17 | H171 | 111.4° | 109.4° |
| C16 | C17 | H172 | 111.4° | 109.4° |
| N21 | C16 | H161 | 111.9° | 109.5° |
| N21 | C16 | H162 | 111.9° | 109.5° |
| C16 | N21 | C20 | 109.5° | 106.7° |
| H161 | C16 | H162 | 98.4° | 109.4° |
| O18 | C17 | H171 | 111.5° | 109.4° |
| O18 | C17 | H172 | 111.5° | 109.6° |
| C17 | O18 | C19 | 113.5° | 107.1° |
| H171 | C17 | H172 | 98.9° | 109.4° |
| O18 | C19 | C20 | 114.4° | 109.7° |
| O18 | C19 | H191 | 110.4° | 109.4° |
| O18 | C19 | H192 | 110.4° | 109.5° |
| C20 | C19 | H191 | 110.4° | 109.4° |
| C20 | C19 | H192 | 110.4° | 109.4° |
| C19 | C20 | N21 | 112.9° | 109.5° |
| C19 | C20 | H201 | 111.0° | 109.5° |
| C19 | C20 | H202 | 111.0° | 109.4° |
| H191 | C19 | H192 | 99.9° | 109.4° |
| N21 | C20 | H201 | 110.9° | 109.5° |
| N21 | C20 | H202 | 110.9° | 109.5° |
| H201 | C20 | H202 | 99.3° | 109.4° |
| C23 | C22 | C27 | 125.0° | 119.9° |
| C23 | C22 | H221 | 117.4° | 120.1° |
| C22 | C23 | C24 | 118.4° | 119.9° |
| C27 | C22 | H221 | 117.6° | 120.1° |
| C22 | C27 | C26 | 113.5° | 120.0° |
| C22 | C27 | O28 | 121.3° | 120.0° |
| C23 | C24 | C25 | 123.3° | 120.0° |
| C23 | C24 | H241 | 117.9° | 120.0° |
| C25 | C24 | H241 | 118.7° | 120.0° |
| C24 | C25 | C26 | 111.8° | 120.1° |
| C24 | C25 | H251 | 124.1° | 119.9° |
| C26 | C25 | H251 | 124.1° | 120.0° |
| C25 | C26 | C27 | 128.0° | 120.1° |
| C25 | C26 | H261 | 116.2° | 120.0° |
| C27 | C26 | H261 | 115.8° | 119.9° |
| C26 | C27 | O28 | 125.2° | 120.0° |
| C27 | O28 | H281 | 121.3° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | S01 | N03 | C04 | 120.0° | 112.6° |
| O02 | S01 | N03 | O29 | 119.9° | 134.8° |
| O02 | S01 | C04 | O29 | 119.0° | 134.8° |
| O02 | S01 | N03 | H031 | 180.0° | 67.5° |
| O02 | S01 | N03 | H032 | 54.8° | 112.4° |
| O02 | S01 | C04 | C05 | 164.7° | 22.9° |
| O02 | S01 | C04 | S08 | 14.6° | 157.5° |
| N03 | S01 | C04 | O29 | 120.3° | 112.6° |
| S01 | N03 | H031 | H032 | 125.3° | 179.9° |
| N03 | S01 | C04 | C05 | 44.0° | 89.6° |
| N03 | S01 | C04 | S08 | 135.3° | 90.0° |
| C04 | S01 | N03 | H031 | 60.0° | 179.9° |
| C04 | S01 | N03 | H032 | 65.2° | 0.2° |
| S01 | C04 | C05 | S08 | 179.4° | 179.7° |
| S01 | C04 | C05 | C06 | 178.9° | 179.9° |
| S01 | C04 | C05 | H051 | 1.1° | 0.5° |
| S01 | C04 | S08 | C07 | 178.7° | 180.0° |
| O29 | S01 | N03 | H031 | 60.2° | 67.3° |
| O29 | S01 | N03 | H032 | 174.6° | 112.8° |
| O29 | S01 | C04 | C05 | 76.3° | 157.8° |
| O29 | S01 | C04 | S08 | 104.4° | 22.7° |
| C04 | C05 | C06 | H051 | 179.9° | 179.4° |
| C04 | C05 | C06 | C07 | 0.2° | 0.3° |
| C04 | C05 | C06 | C09 | 178.9° | 179.9° |
| C05 | C04 | S08 | C07 | 0.7° | 0.4° |
| S08 | C04 | C05 | C06 | 0.6° | 0.4° |
| S08 | C04 | C05 | H051 | 179.5° | 179.8° |
| C04 | S08 | C07 | C06 | 0.6° | 0.2° |
| C04 | S08 | C07 | S12 | 179.5° | 179.4° |
| C05 | C06 | C07 | C09 | 179.3° | 179.7° |
| C05 | C06 | C07 | S08 | 0.3° | 0.0° |
| C05 | C06 | C07 | S12 | 179.3° | 179.7° |
| C05 | C06 | C09 | C10 | 177.9° | 167.8° |
| C05 | C06 | C09 | H091 | 2.1° | 12.1° |
| H051 | C05 | C06 | C07 | 179.9° | 179.7° |
| H051 | C05 | C06 | C09 | 1.0° | 0.6° |
| C06 | C07 | S08 | S12 | 178.9° | 179.7° |
| C07 | C06 | C09 | C10 | 1.2° | 11.9° |
| C07 | C06 | C09 | H091 | 178.9° | 168.2° |
| C06 | C07 | S12 | N11 | 4.6° | 20.7° |
| C06 | C07 | S12 | O13 | 111.9° | 91.1° |
| C06 | C07 | S12 | O14 | 133.2° | 132.4° |
| C09 | C06 | C07 | S08 | 179.5° | 179.6° |
| C09 | C06 | C07 | S12 | 1.4° | 0.6° |
| C06 | C09 | C10 | H091 | 180.0° | 179.9° |
| C06 | C09 | C10 | N11 | 0.6° | 2.7° |
| C06 | C09 | C10 | C15 | 177.8° | 177.3° |
| S08 | C07 | S12 | N11 | 176.7° | 159.7° |
| S08 | C07 | S12 | O13 | 66.8° | 88.6° |
| S08 | C07 | S12 | O14 | 48.1° | 48.0° |
| C07 | S12 | N11 | C10 | 5.2° | 32.9° |
| C07 | S12 | N11 | O13 | 120.6° | 111.7° |
| C07 | S12 | N11 | O14 | 128.3° | 111.7° |
| C07 | S12 | N11 | C23 | 117.1° | 147.2° |
| C07 | S12 | O13 | O14 | 117.7° | 125.4° |
| C09 | C10 | N11 | C15 | 178.6° | 180.0° |
| C09 | C10 | N11 | S12 | 2.7° | 28.3° |
| C09 | C10 | N11 | C23 | 120.7° | 151.7° |
| C09 | C10 | C15 | N21 | 134.8° | 112.9° |
| C09 | C10 | C15 | H151 | 9.5° | 7.2° |
| C09 | C10 | C15 | H152 | 99.9° | 127.1° |
| H091 | C09 | C10 | N11 | 179.5° | 177.2° |
| H091 | C09 | C10 | C15 | 2.1° | 2.8° |
| C10 | N11 | S12 | C23 | 122.3° | 179.9° |
| C10 | N11 | S12 | O13 | 115.4° | 78.8° |
| C10 | N11 | S12 | O14 | 133.5° | 144.5° |
| N11 | C10 | C15 | N21 | 46.9° | 67.1° |
| N11 | C10 | C15 | H151 | 172.2° | 172.8° |
| N11 | C10 | C15 | H152 | 78.4° | 52.9° |
| C10 | N11 | C23 | C22 | 138.6° | 86.6° |
| C10 | N11 | C23 | C24 | 42.2° | 93.7° |
| C15 | C10 | N11 | S12 | 178.7° | 151.7° |
| C15 | C10 | N11 | C23 | 57.9° | 28.2° |
| C10 | C15 | N21 | H151 | 125.3° | 120.1° |
| C10 | C15 | N21 | H152 | 125.3° | 120.0° |
| C10 | C15 | H151 | H152 | 124.1° | 120.0° |
| C10 | C15 | N21 | C16 | 177.8° | 175.9° |
| C10 | C15 | N21 | C20 | 59.7° | 62.2° |
| N11 | S12 | O13 | O14 | 114.9° | 125.5° |
| S12 | N11 | C23 | C22 | 89.6° | 93.5° |
| S12 | N11 | C23 | C24 | 89.5° | 86.3° |
| C23 | N11 | S12 | O13 | 122.3° | 101.1° |
| C23 | N11 | S12 | O14 | 11.2° | 35.5° |
| N11 | C23 | C22 | C24 | 179.2° | 179.7° |
| N11 | C23 | C22 | C27 | 179.3° | 179.7° |
| N11 | C23 | C22 | H221 | 0.7° | 0.2° |
| N11 | C23 | C24 | C25 | 179.3° | 180.0° |
| N11 | C23 | C24 | H241 | 0.7° | 0.0° |
| N21 | C15 | H151 | H152 | 124.1° | 119.9° |
| C15 | N21 | C16 | C17 | 178.9° | 173.0° |
| C15 | N21 | C16 | C20 | 122.7° | 113.7° |
| C15 | N21 | C16 | H161 | 53.6° | 53.0° |
| C15 | N21 | C16 | H162 | 55.8° | 66.9° |
| C15 | N21 | C20 | C19 | 179.5° | 173.1° |
| C15 | N21 | C20 | H201 | 54.2° | 66.9° |
| C15 | N21 | C20 | H202 | 55.2° | 53.1° |
| H151 | C15 | N21 | C16 | 56.9° | 55.8° |
| H151 | C15 | N21 | C20 | 65.6° | 57.9° |
| H152 | C15 | N21 | C16 | 52.5° | 64.1° |
| H152 | C15 | N21 | C20 | 175.1° | 177.8° |
| C17 | C16 | N21 | H161 | 125.3° | 120.0° |
| C17 | C16 | N21 | H162 | 125.3° | 120.0° |
| C17 | C16 | H161 | H162 | 117.8° | 120.0° |
| C16 | C17 | O18 | H171 | 125.3° | 120.0° |
| C16 | C17 | O18 | H172 | 125.3° | 120.1° |
| C16 | C17 | H171 | H172 | 117.3° | 119.8° |
| C16 | C17 | O18 | C19 | 50.5° | 63.2° |
| C17 | C16 | N21 | C20 | 58.4° | 59.3° |
| N21 | C16 | H161 | H162 | 117.8° | 119.9° |
| N21 | C16 | C17 | O18 | 57.1° | 62.9° |
| N21 | C16 | C17 | H171 | 177.6° | 177.1° |
| N21 | C16 | C17 | H172 | 68.2° | 57.3° |
| C16 | N21 | C20 | C19 | 54.8° | 59.3° |
| C16 | N21 | C20 | H201 | 70.5° | 179.3° |
| C16 | N21 | C20 | H202 | 179.9° | 60.7° |
| H161 | C16 | C17 | O18 | 177.6° | 57.1° |
| H161 | C16 | C17 | H171 | 52.3° | 62.9° |
| H161 | C16 | C17 | H172 | 57.1° | 177.3° |
| H161 | C16 | N21 | C20 | 176.3° | 60.7° |
| H162 | C16 | C17 | O18 | 68.2° | 177.0° |
| H162 | C16 | C17 | H171 | 57.1° | 57.0° |
| H162 | C16 | C17 | H172 | 166.5° | 62.8° |
| H162 | C16 | N21 | C20 | 66.9° | 179.4° |
| O18 | C17 | H171 | H172 | 117.4° | 120.0° |
| C17 | O18 | C19 | C20 | 46.9° | 63.3° |
| C17 | O18 | C19 | H191 | 172.1° | 176.7° |
| C17 | O18 | C19 | H192 | 78.3° | 56.9° |
| H171 | C17 | O18 | C19 | 175.7° | 176.8° |
| H172 | C17 | O18 | C19 | 74.8° | 56.9° |
| O18 | C19 | C20 | H191 | 125.3° | 120.0° |
| O18 | C19 | C20 | H192 | 125.2° | 120.2° |
| O18 | C19 | H191 | H192 | 116.3° | 119.9° |
| O18 | C19 | C20 | N21 | 49.1° | 62.9° |
| O18 | C19 | C20 | H201 | 76.2° | 177.0° |
| O18 | C19 | C20 | H202 | 174.3° | 57.1° |
| C20 | C19 | H191 | H192 | 116.2° | 119.9° |
| C19 | C20 | N21 | H201 | 125.3° | 120.0° |
| C19 | C20 | N21 | H202 | 125.3° | 120.0° |
| C19 | C20 | H201 | H202 | 116.9° | 119.9° |
| H191 | C19 | C20 | N21 | 174.3° | 177.1° |
| H191 | C19 | C20 | H201 | 49.1° | 57.0° |
| H191 | C19 | C20 | H202 | 60.4° | 62.9° |
| H192 | C19 | C20 | N21 | 76.2° | 57.2° |
| H192 | C19 | C20 | H201 | 158.6° | 62.8° |
| H192 | C19 | C20 | H202 | 49.1° | 177.3° |
| N21 | C20 | H201 | H202 | 116.8° | 120.1° |
| C23 | C22 | C27 | H221 | 180.0° | 179.4° |
| C22 | C23 | C24 | C25 | 0.1° | 0.3° |
| C22 | C23 | C24 | H241 | 179.9° | 179.8° |
| C23 | C22 | C27 | C26 | 0.2° | 0.6° |
| C23 | C22 | C27 | O28 | 178.7° | 179.7° |
| C27 | C22 | C23 | C24 | 0.2° | 0.6° |
| C22 | C27 | C26 | C25 | 0.1° | 0.2° |
| C22 | C27 | C26 | O28 | 178.9° | 179.7° |
| C22 | C27 | C26 | H261 | 179.9° | 179.7° |
| C22 | C27 | O28 | H281 | 180.0° | 89.7° |
| H221 | C22 | C23 | C24 | 179.8° | 180.0° |
| H221 | C22 | C27 | C26 | 179.8° | 180.0° |
| H221 | C22 | C27 | O28 | 1.3° | 0.3° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.1° |
| C23 | C24 | C25 | H251 | 179.9° | 180.0° |
| C24 | C25 | C26 | H251 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.1° |
| C24 | C25 | C26 | H261 | 179.9° | 180.0° |
| H241 | C24 | C25 | C26 | 179.9° | 179.9° |
| H241 | C24 | C25 | H251 | 0.1° | 0.0° |
| C25 | C26 | C27 | H261 | 180.0° | 179.9° |
| C25 | C26 | C27 | O28 | 178.7° | 180.0° |
| H251 | C25 | C26 | C27 | 179.9° | 180.0° |
| H251 | C25 | C26 | H261 | 0.1° | 0.1° |
| C26 | C27 | O28 | H281 | 1.2° | 90.1° |
| H261 | C26 | C27 | O28 | 1.3° | 0.0° |
