J5Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.48Å | |
| C02 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | S08 | sing | 1.76Å | 1.77Å | |
| O30 | C29 | sing | 1.43Å | 1.41Å | |
| N28 | N27 | doub | 1.29Å | 1.28Å | Aromatic |
| N28 | N17 | sing | 1.29Å | 1.36Å | Aromatic |
| N27 | C19 | sing | 1.34Å | 1.39Å | Aromatic |
| C09 | S08 | sing | 1.81Å | 1.79Å | |
| C09 | C29 | sing | 1.53Å | 1.53Å | |
| C09 | O10 | sing | 1.43Å | 1.42Å | |
| C16 | C29 | sing | 1.53Å | 1.53Å | |
| C16 | N17 | sing | 1.47Å | 1.43Å | |
| C16 | C14 | sing | 1.53Å | 1.53Å | |
| N17 | C18 | sing | 1.35Å | 1.39Å | Aromatic |
| C11 | O10 | sing | 1.43Å | 1.45Å | |
| C11 | C14 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | doub | 1.37Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.48Å | 1.44Å | |
| C14 | O15 | sing | 1.43Å | 1.37Å | |
| C26 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| O13 | C12 | sing | 1.43Å | 1.40Å | |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.36Å | Aromatic |
| C24 | C22 | sing | 1.39Å | 1.36Å | Aromatic |
| C22 | F23 | sing | 1.35Å | 1.38Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | 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 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | 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 | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| O13 | H131 | sing | 0.97Å | 0.95Å | |
| O15 | H151 | sing | 0.97Å | 0.95Å | |
| O30 | H301 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C05 | 123.0° | 119.9° |
| C01 | C02 | C03 | 121.7° | 119.9° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C05 | C02 | C03 | 115.2° | 120.2° |
| C02 | C05 | C06 | 122.7° | 120.1° |
| C02 | C05 | H051 | 118.7° | 120.0° |
| C02 | C03 | C04 | 122.4° | 120.1° |
| C02 | C03 | H031 | 118.8° | 120.0° |
| C05 | C06 | C07 | 121.4° | 119.9° |
| C06 | C05 | H051 | 118.6° | 120.0° |
| C05 | C06 | H061 | 119.3° | 120.0° |
| C03 | C04 | C07 | 121.6° | 119.9° |
| C04 | C03 | H031 | 118.8° | 120.0° |
| C03 | C04 | H041 | 119.2° | 120.0° |
| C06 | C07 | C04 | 116.6° | 119.8° |
| C06 | C07 | S08 | 122.6° | 120.1° |
| C07 | C06 | H061 | 119.3° | 120.1° |
| C04 | C07 | S08 | 120.8° | 120.1° |
| C07 | C04 | H041 | 119.2° | 120.0° |
| C07 | S08 | C09 | 105.6° | 103.0° |
| O30 | C29 | C09 | 107.6° | 109.5° |
| O30 | C29 | C16 | 107.4° | 109.5° |
| O30 | C29 | H291 | 113.9° | 109.6° |
| C29 | O30 | H301 | 109.5° | 114.0° |
| N27 | N28 | N17 | 107.9° | 110.5° |
| N28 | N27 | C19 | 111.7° | 108.8° |
| N28 | N17 | C16 | 121.8° | 125.8° |
| N28 | N17 | C18 | 109.1° | 108.5° |
| N27 | C19 | C18 | 105.3° | 106.2° |
| N27 | C19 | C20 | 124.9° | 126.9° |
| S08 | C09 | C29 | 111.8° | 109.5° |
| S08 | C09 | O10 | 107.6° | 109.5° |
| S08 | C09 | H091 | 105.9° | 109.5° |
| C29 | C09 | O10 | 112.5° | 109.5° |
| C09 | C29 | C16 | 103.5° | 109.2° |
| C29 | C09 | H091 | 108.8° | 109.5° |
| C09 | C29 | H291 | 111.9° | 109.5° |
| C09 | O10 | C11 | 110.2° | 114.1° |
| O10 | C09 | H091 | 110.2° | 109.5° |
| C29 | C16 | N17 | 110.6° | 109.5° |
| C29 | C16 | C14 | 112.0° | 109.1° |
| C29 | C16 | H161 | 107.0° | 109.6° |
| C16 | C29 | H291 | 111.9° | 109.6° |
| N17 | C16 | C14 | 112.0° | 109.5° |
| C16 | N17 | C18 | 129.1° | 125.8° |
| N17 | C16 | H161 | 108.1° | 109.5° |
| C16 | C14 | C11 | 107.7° | 109.2° |
| C16 | C14 | O15 | 111.3° | 109.6° |
| C16 | C14 | H141 | 108.2° | 109.6° |
| C14 | C16 | H161 | 106.9° | 109.6° |
| N17 | C18 | C19 | 106.0° | 106.1° |
| N17 | C18 | H181 | 127.0° | 127.0° |
| O10 | C11 | C14 | 108.4° | 109.4° |
| O10 | C11 | C12 | 107.3° | 109.5° |
| O10 | C11 | H111 | 110.2° | 109.5° |
| C14 | C11 | C12 | 112.8° | 109.5° |
| C11 | C14 | O15 | 110.8° | 109.5° |
| C14 | C11 | H111 | 109.1° | 109.4° |
| C11 | C14 | H141 | 108.3° | 109.5° |
| C11 | C12 | O13 | 110.9° | 109.4° |
| C12 | C11 | H111 | 109.1° | 109.5° |
| C11 | C12 | H121 | 109.1° | 109.5° |
| C11 | C12 | H122 | 109.1° | 109.5° |
| C18 | C19 | C20 | 129.8° | 126.9° |
| C19 | C18 | H181 | 127.0° | 127.0° |
| C19 | C20 | C26 | 121.2° | 120.1° |
| C19 | C20 | C21 | 122.1° | 120.1° |
| O15 | C14 | H141 | 110.5° | 109.5° |
| C14 | O15 | H151 | 109.5° | 114.0° |
| C20 | C26 | C25 | 122.1° | 119.9° |
| C26 | C20 | C21 | 116.6° | 119.8° |
| C20 | C26 | H261 | 119.0° | 120.0° |
| C26 | C25 | C24 | 120.9° | 120.2° |
| C25 | C26 | H261 | 118.9° | 120.1° |
| C26 | C25 | H251 | 119.5° | 119.9° |
| O13 | C12 | H121 | 109.1° | 109.5° |
| O13 | C12 | H122 | 109.1° | 109.4° |
| C12 | O13 | H131 | 109.5° | 113.9° |
| C20 | C21 | C22 | 118.8° | 119.8° |
| C20 | C21 | H211 | 120.6° | 120.1° |
| C25 | C24 | C22 | 115.4° | 120.2° |
| C25 | C24 | H241 | 122.3° | 119.9° |
| C24 | C25 | H251 | 119.6° | 119.9° |
| C21 | C22 | C24 | 126.2° | 120.1° |
| C21 | C22 | F23 | 117.1° | 120.0° |
| C22 | C21 | H211 | 120.6° | 120.1° |
| C24 | C22 | F23 | 116.7° | 119.9° |
| C22 | C24 | H241 | 122.3° | 119.9° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C05 | C03 | 179.6° | 179.7° |
| C01 | C02 | C05 | C06 | 179.8° | 180.0° |
| C01 | C02 | C03 | C04 | 179.5° | 180.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.1° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.5° | 0.1° |
| C01 | C02 | C05 | H051 | 0.3° | 0.0° |
| C02 | C05 | C06 | H051 | 180.0° | 180.0° |
| C05 | C02 | C03 | C04 | 0.1° | 0.3° |
| C02 | C05 | C06 | C07 | 0.5° | 0.1° |
| C05 | C02 | C01 | H011 | 90.3° | 90.0° |
| C05 | C02 | C01 | H013 | 149.8° | 150.0° |
| C05 | C02 | C01 | H012 | 29.7° | 30.0° |
| C05 | C02 | C03 | H031 | 179.9° | 179.8° |
| C02 | C05 | C06 | H061 | 179.5° | 180.0° |
| C03 | C02 | C05 | C06 | 0.2° | 0.3° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C07 | 0.1° | 0.0° |
| C03 | C02 | C01 | H011 | 90.2° | 89.7° |
| C03 | C02 | C01 | H013 | 29.8° | 30.3° |
| C03 | C02 | C01 | H012 | 149.8° | 150.3° |
| C02 | C03 | C04 | H041 | 179.9° | 180.0° |
| C03 | C02 | C05 | H051 | 179.8° | 179.7° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C04 | 0.5° | 0.2° |
| C05 | C06 | C07 | S08 | 178.8° | 180.0° |
| C03 | C04 | C07 | C06 | 0.2° | 0.2° |
| C03 | C04 | C07 | H041 | 180.0° | 180.0° |
| C03 | C04 | C07 | S08 | 178.5° | 180.0° |
| C06 | C07 | C04 | S08 | 178.3° | 179.8° |
| C06 | C07 | S08 | C09 | 155.3° | 0.2° |
| C06 | C07 | C04 | H041 | 179.8° | 179.8° |
| C07 | C06 | C05 | H051 | 179.5° | 179.9° |
| C04 | C07 | S08 | C09 | 22.9° | 180.0° |
| C07 | C04 | C03 | H031 | 180.0° | 180.0° |
| C04 | C07 | C06 | H061 | 179.5° | 179.7° |
| C07 | S08 | C09 | C29 | 150.9° | 175.0° |
| C07 | S08 | C09 | O10 | 85.1° | 65.0° |
| S08 | C07 | C04 | H041 | 1.5° | 0.0° |
| S08 | C07 | C06 | H061 | 1.2° | 0.1° |
| C07 | S08 | C09 | H091 | 32.7° | 55.0° |
| O30 | C29 | C09 | S08 | 64.3° | 62.5° |
| O30 | C29 | C09 | C16 | 113.5° | 119.9° |
| O30 | C29 | C09 | H291 | 125.8° | 120.2° |
| O30 | C29 | C09 | O10 | 174.6° | 177.5° |
| O30 | C29 | C16 | H291 | 125.7° | 120.2° |
| O30 | C29 | C16 | N17 | 63.0° | 63.2° |
| O30 | C29 | C16 | C14 | 171.3° | 176.9° |
| O30 | C29 | C09 | H091 | 52.3° | 57.5° |
| O30 | C29 | C16 | H161 | 54.5° | 57.0° |
| N27 | N28 | N17 | C16 | 179.9° | 179.8° |
| N27 | N28 | N17 | C18 | 1.1° | 0.2° |
| N28 | N27 | C19 | C18 | 1.6° | 0.2° |
| N28 | N27 | C19 | C20 | 178.6° | 179.9° |
| N17 | N28 | N27 | C19 | 1.7° | 0.0° |
| N28 | N17 | C16 | C29 | 115.7° | 145.0° |
| N28 | N17 | C16 | C18 | 178.6° | 180.0° |
| N28 | N17 | C16 | C14 | 118.6° | 95.4° |
| N28 | N17 | C18 | C19 | 0.1° | 0.3° |
| N28 | N17 | C16 | H161 | 1.1° | 24.8° |
| N28 | N17 | C18 | H181 | 179.9° | 180.0° |
| N27 | C19 | C18 | N17 | 0.9° | 0.2° |
| N27 | C19 | C18 | C20 | 179.8° | 179.9° |
| N27 | C19 | C20 | C26 | 15.2° | 179.7° |
| N27 | C19 | C20 | C21 | 161.0° | 0.1° |
| N27 | C19 | C18 | H181 | 179.2° | 180.0° |
| S08 | C09 | C29 | O10 | 121.1° | 120.0° |
| S08 | C09 | C29 | H091 | 116.5° | 120.0° |
| S08 | C09 | O10 | H091 | 115.0° | 120.0° |
| S08 | C09 | C29 | C16 | 177.8° | 177.6° |
| S08 | C09 | O10 | C11 | 169.7° | 178.8° |
| S08 | C09 | C29 | H291 | 61.6° | 57.7° |
| C29 | C09 | O10 | H091 | 121.5° | 120.0° |
| C09 | C29 | C16 | H291 | 120.7° | 119.9° |
| C09 | C29 | C16 | N17 | 176.7° | 176.8° |
| C09 | C29 | C16 | C14 | 57.7° | 57.0° |
| C29 | C09 | O10 | C11 | 66.7° | 61.1° |
| C09 | C29 | C16 | H161 | 59.2° | 63.0° |
| C09 | C29 | O30 | H301 | 180.0° | 59.9° |
| O10 | C09 | C29 | C16 | 61.0° | 57.6° |
| C09 | O10 | C11 | C14 | 63.0° | 61.1° |
| C09 | O10 | C11 | C12 | 174.9° | 178.9° |
| C09 | O10 | C11 | H111 | 56.3° | 58.8° |
| O10 | C09 | C29 | H291 | 59.6° | 62.3° |
| C29 | C16 | N17 | C14 | 125.7° | 119.6° |
| C29 | C16 | N17 | H161 | 116.8° | 120.2° |
| C29 | C16 | C14 | H161 | 116.9° | 120.0° |
| C29 | C16 | N17 | C18 | 65.7° | 35.0° |
| C29 | C16 | C14 | C11 | 59.2° | 57.0° |
| C29 | C16 | C14 | O15 | 62.4° | 62.9° |
| C16 | C29 | C09 | H091 | 61.3° | 62.4° |
| C29 | C16 | C14 | H141 | 176.0° | 176.9° |
| C16 | C29 | O30 | H301 | 69.1° | 179.6° |
| N17 | C16 | C14 | H161 | 118.3° | 120.2° |
| N17 | C16 | C14 | C11 | 176.0° | 176.8° |
| C16 | N17 | C18 | C19 | 178.8° | 179.7° |
| N17 | C16 | C14 | O15 | 62.4° | 57.0° |
| N17 | C16 | C14 | H141 | 59.2° | 63.2° |
| C16 | N17 | C18 | H181 | 1.2° | 0.0° |
| N17 | C16 | C29 | H291 | 62.6° | 56.9° |
| C14 | C16 | N17 | C18 | 59.9° | 84.6° |
| C16 | C14 | C11 | O10 | 58.5° | 57.6° |
| C16 | C14 | C11 | O15 | 122.0° | 119.9° |
| C16 | C14 | C11 | H141 | 116.8° | 120.0° |
| C16 | C14 | C11 | C12 | 177.1° | 177.6° |
| C16 | C14 | O15 | H141 | 120.3° | 120.3° |
| C16 | C14 | C11 | H111 | 61.5° | 62.4° |
| C14 | C16 | C29 | H291 | 63.0° | 62.9° |
| C16 | C14 | O15 | H151 | 180.0° | 179.7° |
| N17 | C18 | C19 | H181 | 180.0° | 179.7° |
| N17 | C18 | C19 | C20 | 179.4° | 179.8° |
| C18 | N17 | C16 | H161 | 177.5° | 155.2° |
| O10 | C11 | C14 | C12 | 118.6° | 120.0° |
| O10 | C11 | C14 | H111 | 120.0° | 120.0° |
| O10 | C11 | C12 | H111 | 119.3° | 120.1° |
| O10 | C11 | C14 | O15 | 63.5° | 62.3° |
| O10 | C11 | C12 | O13 | 62.8° | 65.0° |
| C11 | O10 | C09 | H091 | 54.8° | 58.9° |
| O10 | C11 | C12 | H121 | 176.9° | 175.0° |
| O10 | C11 | C12 | H122 | 57.4° | 54.9° |
| O10 | C11 | C14 | H141 | 175.3° | 177.6° |
| C14 | C11 | C12 | H111 | 121.4° | 120.0° |
| C11 | C14 | O15 | H141 | 119.9° | 120.1° |
| C14 | C11 | C12 | O13 | 177.9° | 175.1° |
| C14 | C11 | C12 | H121 | 57.7° | 55.0° |
| C14 | C11 | C12 | H122 | 61.8° | 65.0° |
| C11 | C14 | C16 | H161 | 57.7° | 63.0° |
| C11 | C14 | O15 | H151 | 60.2° | 60.0° |
| C12 | C11 | C14 | O15 | 55.1° | 57.7° |
| C11 | C12 | O13 | H121 | 120.2° | 120.1° |
| C11 | C12 | O13 | H122 | 120.2° | 120.0° |
| C11 | C12 | H121 | H122 | 119.3° | 120.0° |
| C12 | C11 | C14 | H141 | 66.1° | 62.4° |
| C11 | C12 | O13 | H131 | 180.0° | 180.0° |
| C18 | C19 | C20 | C26 | 164.5° | 0.2° |
| C18 | C19 | C20 | C21 | 19.3° | 180.0° |
| C19 | C20 | C26 | C21 | 176.4° | 179.8° |
| C19 | C20 | C26 | C25 | 177.6° | 179.8° |
| C19 | C20 | C21 | C22 | 178.3° | 179.8° |
| C19 | C20 | C21 | H211 | 1.7° | 0.3° |
| C19 | C20 | C26 | H261 | 2.4° | 0.3° |
| C20 | C19 | C18 | H181 | 0.6° | 0.1° |
| O15 | C14 | C11 | H111 | 176.6° | 177.7° |
| O15 | C14 | C16 | H161 | 179.3° | 177.2° |
| C20 | C26 | C25 | H261 | 180.0° | 179.9° |
| C20 | C26 | C25 | C24 | 0.0° | 0.1° |
| C26 | C20 | C21 | C22 | 1.9° | 0.0° |
| C26 | C20 | C21 | H211 | 178.1° | 179.9° |
| C20 | C26 | C25 | H251 | 180.0° | 180.0° |
| C25 | C26 | C20 | C21 | 1.2° | 0.0° |
| C26 | C25 | C24 | H251 | 180.0° | 179.9° |
| C26 | C25 | C24 | C22 | 0.5° | 0.1° |
| C26 | C25 | C24 | H241 | 179.5° | 179.9° |
| O13 | C12 | C11 | H111 | 56.5° | 55.1° |
| O13 | C12 | H121 | H122 | 119.4° | 120.0° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C24 | 1.5° | 0.0° |
| C20 | C21 | C22 | F23 | 179.4° | 180.0° |
| C21 | C20 | C26 | H261 | 178.8° | 179.9° |
| C25 | C24 | C22 | C21 | 0.3° | 0.1° |
| C25 | C24 | C22 | H241 | 180.0° | 180.0° |
| C25 | C24 | C22 | F23 | 178.2° | 180.0° |
| C24 | C25 | C26 | H261 | 180.0° | 180.0° |
| C21 | C22 | C24 | F23 | 177.9° | 179.9° |
| C21 | C22 | C24 | H241 | 179.7° | 180.0° |
| C24 | C22 | C21 | H211 | 178.5° | 179.9° |
| C22 | C24 | C25 | H251 | 179.5° | 180.0° |
| F23 | C22 | C21 | H211 | 0.5° | 0.1° |
| F23 | C22 | C24 | H241 | 1.8° | 0.0° |
| H241 | C24 | C25 | H251 | 0.5° | 0.0° |
| H261 | C26 | C25 | H251 | 0.0° | 0.1° |
| H011 | C01 | H013 | H012 | 120.0° | 119.9° |
| H031 | C03 | C04 | H041 | 0.0° | 0.0° |
| H051 | C05 | C06 | H061 | 0.4° | 0.0° |
| H091 | C09 | C29 | H291 | 178.1° | 177.7° |
| H111 | C11 | C12 | H121 | 63.7° | 65.0° |
| H111 | C11 | C12 | H122 | 176.7° | 175.0° |
| H111 | C11 | C14 | H141 | 55.3° | 57.7° |
| H121 | C12 | O13 | H131 | 59.8° | 60.0° |
| H122 | C12 | O13 | H131 | 59.8° | 60.0° |
| H141 | C14 | C16 | H161 | 59.1° | 57.0° |
| H141 | C14 | O15 | H151 | 59.7° | 60.0° |
| H161 | C16 | C29 | H291 | 179.8° | 177.1° |
| H291 | C29 | O30 | H301 | 55.4° | 60.2° |
