J5W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.42Å | |
| C02 | C05 | doub | 1.38Å | 1.42Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.37Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.39Å | 1.42Å | Aromatic |
| C07 | S08 | sing | 1.76Å | 1.80Å | |
| O29 | C28 | sing | 1.43Å | 1.39Å | |
| N27 | N26 | doub | 1.29Å | 1.25Å | Aromatic |
| N27 | N17 | sing | 1.29Å | 1.36Å | Aromatic |
| S08 | C09 | sing | 1.81Å | 1.72Å | |
| C09 | C28 | sing | 1.53Å | 1.52Å | |
| C09 | O10 | sing | 1.43Å | 1.46Å | |
| N26 | C19 | sing | 1.35Å | 1.40Å | Aromatic |
| C16 | C28 | sing | 1.53Å | 1.59Å | |
| C16 | N17 | sing | 1.47Å | 1.38Å | |
| C16 | C14 | sing | 1.53Å | 1.65Å | |
| N17 | C18 | sing | 1.35Å | 1.38Å | Aromatic |
| O10 | C11 | sing | 1.43Å | 1.48Å | |
| C11 | C14 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C14 | O15 | sing | 1.43Å | 1.33Å | |
| C19 | C18 | doub | 1.37Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.48Å | 1.45Å | |
| O13 | C12 | sing | 1.43Å | 1.46Å | |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C25 | sing | 1.40Å | 1.34Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C25 | F30 | sing | 1.35Å | 1.32Å | |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| O13 | H131 | sing | 0.97Å | 0.95Å | |
| O15 | H151 | sing | 0.97Å | 0.95Å | |
| O29 | H291 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C05 | 124.2° | 119.9° |
| C01 | C02 | C03 | 119.5° | 119.9° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C05 | C02 | C03 | 116.0° | 120.2° |
| C02 | C05 | C06 | 122.8° | 120.1° |
| C02 | C05 | H051 | 118.6° | 120.0° |
| C02 | C03 | C04 | 121.7° | 120.1° |
| C02 | C03 | H031 | 119.1° | 120.0° |
| C05 | C06 | C07 | 119.9° | 119.9° |
| C06 | C05 | H051 | 118.6° | 119.9° |
| C05 | C06 | H061 | 120.0° | 120.0° |
| C03 | C04 | C07 | 122.7° | 119.9° |
| C04 | C03 | H031 | 119.1° | 119.9° |
| C03 | C04 | H041 | 118.6° | 120.1° |
| C06 | C07 | C04 | 116.6° | 119.9° |
| C06 | C07 | S08 | 120.6° | 120.0° |
| C07 | C06 | H061 | 120.1° | 120.1° |
| C04 | C07 | S08 | 122.6° | 120.1° |
| C07 | C04 | H041 | 118.6° | 120.0° |
| C07 | S08 | C09 | 106.1° | 103.0° |
| O29 | C28 | C09 | 105.9° | 109.5° |
| O29 | C28 | C16 | 106.3° | 109.6° |
| O29 | C28 | H281 | 114.1° | 109.5° |
| C28 | O29 | H291 | 109.5° | 114.0° |
| N26 | N27 | N17 | 110.7° | 110.5° |
| N27 | N26 | C19 | 111.9° | 108.8° |
| N27 | N17 | C16 | 124.3° | 125.7° |
| N27 | N17 | C18 | 106.4° | 108.5° |
| S08 | C09 | C28 | 111.4° | 109.5° |
| S08 | C09 | O10 | 110.1° | 109.5° |
| S08 | C09 | H091 | 106.3° | 109.5° |
| C28 | C09 | O10 | 111.2° | 109.4° |
| C09 | C28 | C16 | 107.1° | 109.1° |
| C09 | C28 | H281 | 112.0° | 109.5° |
| C28 | C09 | H091 | 108.4° | 109.5° |
| C09 | O10 | C11 | 116.8° | 114.1° |
| O10 | C09 | H091 | 109.3° | 109.5° |
| N26 | C19 | C18 | 103.2° | 106.2° |
| N26 | C19 | C20 | 124.8° | 126.9° |
| C28 | C16 | N17 | 115.5° | 109.5° |
| C28 | C16 | C14 | 108.9° | 109.1° |
| C16 | C28 | H281 | 111.1° | 109.5° |
| C28 | C16 | H161 | 106.1° | 109.5° |
| N17 | C16 | C14 | 111.5° | 109.5° |
| C16 | N17 | C18 | 129.3° | 125.7° |
| N17 | C16 | H161 | 108.7° | 109.6° |
| C16 | C14 | C11 | 108.5° | 109.2° |
| C16 | C14 | O15 | 108.2° | 109.6° |
| C16 | C14 | H141 | 108.3° | 109.6° |
| C14 | C16 | H161 | 105.5° | 109.6° |
| N17 | C18 | C19 | 107.8° | 106.0° |
| N17 | C18 | H181 | 126.1° | 127.0° |
| O10 | C11 | C14 | 110.5° | 109.4° |
| O10 | C11 | C12 | 106.9° | 109.5° |
| O10 | C11 | H111 | 109.8° | 109.5° |
| C14 | C11 | C12 | 111.8° | 109.5° |
| C11 | C14 | O15 | 108.9° | 109.5° |
| C14 | C11 | H111 | 108.9° | 109.5° |
| C11 | C14 | H141 | 109.6° | 109.5° |
| C11 | C12 | O13 | 107.0° | 109.4° |
| C12 | C11 | H111 | 108.9° | 109.5° |
| C11 | C12 | H122 | 110.1° | 109.5° |
| C11 | C12 | H121 | 110.1° | 109.5° |
| O15 | C14 | H141 | 113.1° | 109.5° |
| C14 | O15 | H151 | 109.5° | 114.0° |
| C18 | C19 | C20 | 132.0° | 126.9° |
| C19 | C18 | H181 | 126.1° | 127.0° |
| C19 | C20 | C21 | 124.3° | 120.1° |
| C19 | C20 | C25 | 123.0° | 120.1° |
| O13 | C12 | H122 | 110.1° | 109.5° |
| O13 | C12 | H121 | 110.1° | 109.5° |
| C12 | O13 | H131 | 109.5° | 114.0° |
| C20 | C21 | C22 | 125.3° | 119.9° |
| C21 | C20 | C25 | 112.6° | 119.8° |
| C20 | C21 | H211 | 117.4° | 120.1° |
| C21 | C22 | C23 | 118.9° | 120.2° |
| C22 | C21 | H211 | 117.3° | 120.0° |
| C21 | C22 | H221 | 120.6° | 120.0° |
| C20 | C25 | F30 | 120.5° | 120.1° |
| C20 | C25 | C24 | 124.5° | 119.8° |
| C22 | C23 | C24 | 117.6° | 120.2° |
| C23 | C22 | H221 | 120.6° | 119.9° |
| C22 | C23 | H231 | 121.2° | 119.9° |
| F30 | C25 | C24 | 115.0° | 120.1° |
| C25 | C24 | C23 | 120.9° | 120.1° |
| C25 | C24 | H241 | 119.5° | 119.9° |
| C23 | C24 | H241 | 119.5° | 119.9° |
| C24 | C23 | H231 | 121.2° | 119.9° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H122 | C12 | H121 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C05 | C03 | 174.8° | 179.7° |
| C01 | C02 | C05 | C06 | 177.2° | 180.0° |
| C01 | C02 | C03 | C04 | 177.4° | 179.9° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 119.9° |
| C01 | C02 | C03 | H031 | 2.6° | 0.1° |
| C01 | C02 | C05 | H051 | 2.8° | 0.1° |
| C02 | C05 | C06 | H051 | 180.0° | 179.9° |
| C05 | C02 | C03 | C04 | 2.3° | 0.3° |
| C02 | C05 | C06 | C07 | 3.0° | 0.1° |
| C05 | C02 | C01 | H012 | 92.9° | 89.9° |
| C05 | C02 | C01 | H013 | 147.1° | 150.0° |
| C05 | C02 | C01 | H011 | 27.1° | 30.1° |
| C05 | C02 | C03 | H031 | 177.7° | 179.7° |
| C02 | C05 | C06 | H061 | 177.0° | 180.0° |
| C03 | C02 | C05 | C06 | 2.4° | 0.3° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C07 | 3.0° | 0.0° |
| C03 | C02 | C01 | H012 | 92.4° | 89.7° |
| C03 | C02 | C01 | H013 | 27.6° | 30.3° |
| C03 | C02 | C01 | H011 | 147.5° | 150.2° |
| C02 | C03 | C04 | H041 | 177.0° | 180.0° |
| C03 | C02 | C05 | H051 | 177.6° | 179.8° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C04 | 3.3° | 0.2° |
| C05 | C06 | C07 | S08 | 177.6° | 180.0° |
| C03 | C04 | C07 | C06 | 3.4° | 0.2° |
| C03 | C04 | C07 | H041 | 180.0° | 180.0° |
| C03 | C04 | C07 | S08 | 177.6° | 180.0° |
| C06 | C07 | C04 | S08 | 174.2° | 179.8° |
| C06 | C07 | S08 | C09 | 146.8° | 0.2° |
| C06 | C07 | C04 | H041 | 176.7° | 179.7° |
| C07 | C06 | C05 | H051 | 177.0° | 180.0° |
| C04 | C07 | S08 | C09 | 27.2° | 180.0° |
| C07 | C04 | C03 | H031 | 177.0° | 180.0° |
| C04 | C07 | C06 | H061 | 176.7° | 179.8° |
| C07 | S08 | C09 | C28 | 151.9° | 175.0° |
| C07 | S08 | C09 | O10 | 84.2° | 65.0° |
| S08 | C07 | C04 | H041 | 2.5° | 0.1° |
| S08 | C07 | C06 | H061 | 2.4° | 0.0° |
| C07 | S08 | C09 | H091 | 34.0° | 55.0° |
| O29 | C28 | C09 | S08 | 63.8° | 62.4° |
| O29 | C28 | C09 | C16 | 113.1° | 120.0° |
| O29 | C28 | C09 | H281 | 124.9° | 120.1° |
| O29 | C28 | C09 | O10 | 173.0° | 177.6° |
| O29 | C28 | C16 | H281 | 124.6° | 120.2° |
| O29 | C28 | C16 | N17 | 61.5° | 63.2° |
| O29 | C28 | C16 | C14 | 172.1° | 176.9° |
| O29 | C28 | C09 | H091 | 52.8° | 57.6° |
| O29 | C28 | C16 | H161 | 59.0° | 57.0° |
| N26 | N27 | N17 | C16 | 179.7° | 179.9° |
| N26 | N27 | N17 | C18 | 0.4° | 0.1° |
| N27 | N26 | C19 | C18 | 0.6° | 0.2° |
| N27 | N26 | C19 | C20 | 179.7° | 179.9° |
| N17 | N27 | N26 | C19 | 0.7° | 0.1° |
| N27 | N17 | C16 | C28 | 123.3° | 145.0° |
| N27 | N17 | C16 | C18 | 179.1° | 180.0° |
| N27 | N17 | C16 | C14 | 111.7° | 95.4° |
| N27 | N17 | C18 | C19 | 0.0° | 0.3° |
| N27 | N17 | C16 | H161 | 4.2° | 24.9° |
| N27 | N17 | C18 | H181 | 180.0° | 180.0° |
| S08 | C09 | C28 | O10 | 123.2° | 120.0° |
| S08 | C09 | C28 | H091 | 116.6° | 120.0° |
| S08 | C09 | O10 | H091 | 116.3° | 120.0° |
| S08 | C09 | C28 | C16 | 176.8° | 177.6° |
| S08 | C09 | O10 | C11 | 175.9° | 178.8° |
| S08 | C09 | C28 | H281 | 61.2° | 57.7° |
| C28 | C09 | O10 | H091 | 119.7° | 120.0° |
| C09 | C28 | C16 | H281 | 122.6° | 119.8° |
| C09 | C28 | C16 | N17 | 174.4° | 176.8° |
| C09 | C28 | C16 | C14 | 59.3° | 57.0° |
| C28 | C09 | O10 | C11 | 60.1° | 61.2° |
| C09 | C28 | C16 | H161 | 53.8° | 63.0° |
| C09 | C28 | O29 | H291 | 180.0° | 60.1° |
| O10 | C09 | C28 | C16 | 59.9° | 57.6° |
| C09 | O10 | C11 | C14 | 55.9° | 61.2° |
| C09 | O10 | C11 | C12 | 177.7° | 178.9° |
| O10 | C09 | C28 | H281 | 62.1° | 62.3° |
| C09 | O10 | C11 | H111 | 64.3° | 58.8° |
| N26 | C19 | C18 | N17 | 0.3° | 0.3° |
| N26 | C19 | C18 | C20 | 179.0° | 179.9° |
| N26 | C19 | C20 | C21 | 19.0° | 179.7° |
| N26 | C19 | C20 | C25 | 157.1° | 0.1° |
| N26 | C19 | C18 | H181 | 179.7° | 180.0° |
| C28 | C16 | N17 | C14 | 125.0° | 119.6° |
| C28 | C16 | N17 | H161 | 119.1° | 120.2° |
| C28 | C16 | C14 | H161 | 113.5° | 119.9° |
| C28 | C16 | N17 | C18 | 57.6° | 35.0° |
| C28 | C16 | C14 | C11 | 56.6° | 57.0° |
| C28 | C16 | C14 | O15 | 61.4° | 62.9° |
| C16 | C28 | C09 | H091 | 60.2° | 62.4° |
| C28 | C16 | C14 | H141 | 175.5° | 176.9° |
| C16 | C28 | O29 | H291 | 66.4° | 179.8° |
| N17 | C16 | C14 | H161 | 117.8° | 120.2° |
| N17 | C16 | C14 | C11 | 174.8° | 176.8° |
| N17 | C16 | C14 | O15 | 67.2° | 57.0° |
| C16 | N17 | C18 | C19 | 179.3° | 179.7° |
| N17 | C16 | C28 | H281 | 63.1° | 57.0° |
| N17 | C16 | C14 | H141 | 55.8° | 63.2° |
| C16 | N17 | C18 | H181 | 0.7° | 0.0° |
| C14 | C16 | N17 | C18 | 67.4° | 84.6° |
| C16 | C14 | C11 | O10 | 52.0° | 57.6° |
| C16 | C14 | C11 | O15 | 117.6° | 119.9° |
| C16 | C14 | C11 | H141 | 118.2° | 120.0° |
| C16 | C14 | C11 | C12 | 170.9° | 177.6° |
| C16 | C14 | O15 | H141 | 120.1° | 120.2° |
| C14 | C16 | C28 | H281 | 63.3° | 62.9° |
| C16 | C14 | C11 | H111 | 68.7° | 62.4° |
| C16 | C14 | O15 | H151 | 180.0° | 179.7° |
| N17 | C18 | C19 | H181 | 180.0° | 179.7° |
| N17 | C18 | C19 | C20 | 179.3° | 179.8° |
| C18 | N17 | C16 | H161 | 176.7° | 155.2° |
| O10 | C11 | C14 | C12 | 118.9° | 120.0° |
| O10 | C11 | C14 | H111 | 120.7° | 120.0° |
| O10 | C11 | C12 | H111 | 118.6° | 120.1° |
| O10 | C11 | C14 | O15 | 65.6° | 62.3° |
| O10 | C11 | C12 | O13 | 67.8° | 65.1° |
| C11 | O10 | C09 | H091 | 59.6° | 58.8° |
| O10 | C11 | C12 | H122 | 172.6° | 174.9° |
| O10 | C11 | C12 | H121 | 51.8° | 54.9° |
| O10 | C11 | C14 | H141 | 170.2° | 177.6° |
| C14 | C11 | C12 | H111 | 120.4° | 120.0° |
| C11 | C14 | O15 | H141 | 122.2° | 120.1° |
| C14 | C11 | C12 | O13 | 171.1° | 175.0° |
| C14 | C11 | C12 | H122 | 51.5° | 55.0° |
| C14 | C11 | C12 | H121 | 69.2° | 65.0° |
| C11 | C14 | C16 | H161 | 57.0° | 62.9° |
| C11 | C14 | O15 | H151 | 62.2° | 60.0° |
| C12 | C11 | C14 | O15 | 53.4° | 57.7° |
| C11 | C12 | O13 | H122 | 119.6° | 120.0° |
| C11 | C12 | O13 | H121 | 119.6° | 120.0° |
| C11 | C12 | H122 | H121 | 121.1° | 120.0° |
| C12 | C11 | C14 | H141 | 70.9° | 62.4° |
| C11 | C12 | O13 | H131 | 180.0° | 180.0° |
| O15 | C14 | C11 | H111 | 173.7° | 177.7° |
| O15 | C14 | C16 | H161 | 175.0° | 177.2° |
| C18 | C19 | C20 | C21 | 159.8° | 0.2° |
| C18 | C19 | C20 | C25 | 24.0° | 180.0° |
| C19 | C20 | C21 | C25 | 176.5° | 179.8° |
| C19 | C20 | C21 | C22 | 179.9° | 179.8° |
| C19 | C20 | C25 | F30 | 1.2° | 0.2° |
| C19 | C20 | C25 | C24 | 179.5° | 179.7° |
| C19 | C20 | C21 | H211 | 0.1° | 0.2° |
| C20 | C19 | C18 | H181 | 0.7° | 0.1° |
| O13 | C12 | C11 | H111 | 50.7° | 55.0° |
| O13 | C12 | H122 | H121 | 121.2° | 120.0° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 3.3° | 0.0° |
| C21 | C20 | C25 | F30 | 177.8° | 180.0° |
| C21 | C20 | C25 | C24 | 2.9° | 0.0° |
| C20 | C21 | C22 | H221 | 176.7° | 180.0° |
| C22 | C21 | C20 | C25 | 3.4° | 0.0° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 2.4° | 0.0° |
| C21 | C22 | C23 | H231 | 177.6° | 180.0° |
| C20 | C25 | F30 | C24 | 179.4° | 179.9° |
| C20 | C25 | C24 | C23 | 2.5° | 0.1° |
| C25 | C20 | C21 | H211 | 176.6° | 180.0° |
| C20 | C25 | C24 | H241 | 177.5° | 179.9° |
| C22 | C23 | C24 | C25 | 2.0° | 0.0° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C23 | C22 | C21 | H211 | 176.7° | 180.0° |
| C22 | C23 | C24 | H241 | 177.9° | 179.9° |
| F30 | C25 | C24 | C23 | 178.2° | 180.0° |
| F30 | C25 | C24 | H241 | 1.8° | 0.0° |
| C25 | C24 | C23 | H241 | 180.0° | 180.0° |
| C25 | C24 | C23 | H231 | 177.9° | 180.0° |
| C24 | C23 | C22 | H221 | 177.6° | 180.0° |
| H211 | C21 | C22 | H221 | 3.3° | 0.0° |
| H221 | C22 | C23 | H231 | 2.4° | 0.0° |
| H241 | C24 | C23 | H231 | 2.1° | 0.1° |
| H281 | C28 | C09 | H091 | 177.8° | 177.7° |
| H281 | C28 | C16 | H161 | 176.4° | 177.2° |
| H281 | C28 | O29 | H291 | 56.3° | 60.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 3.0° | 0.0° |
| H051 | C05 | C06 | H061 | 3.0° | 0.0° |
| H111 | C11 | C12 | H122 | 68.9° | 65.0° |
| H111 | C11 | C12 | H121 | 170.4° | 175.0° |
| H111 | C11 | C14 | H141 | 49.4° | 57.6° |
| H122 | C12 | O13 | H131 | 60.4° | 60.0° |
| H121 | C12 | O13 | H131 | 60.4° | 60.0° |
| H141 | C14 | C16 | H161 | 62.0° | 57.0° |
| H141 | C14 | O15 | H151 | 59.9° | 60.1° |
