J5E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.54Å | |
| C02 | C03 | doub | 1.38Å | 1.42Å | Aromatic |
| C02 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.42Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | C07 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| C07 | S08 | sing | 1.76Å | 1.81Å | |
| O31 | C30 | sing | 1.43Å | 1.41Å | |
| N29 | N28 | doub | 1.29Å | 1.29Å | Aromatic |
| N29 | N17 | sing | 1.29Å | 1.35Å | Aromatic |
| N28 | C19 | sing | 1.35Å | 1.40Å | Aromatic |
| S08 | C09 | sing | 1.81Å | 1.80Å | |
| C09 | C30 | sing | 1.53Å | 1.52Å | |
| C09 | O10 | sing | 1.43Å | 1.41Å | |
| C16 | C30 | sing | 1.53Å | 1.52Å | |
| C16 | N17 | sing | 1.47Å | 1.45Å | |
| C16 | C14 | sing | 1.53Å | 1.54Å | |
| N17 | C18 | sing | 1.35Å | 1.40Å | Aromatic |
| C11 | O10 | sing | 1.43Å | 1.42Å | |
| C11 | C14 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C14 | O15 | sing | 1.43Å | 1.40Å | |
| C19 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C19 | C20 | sing | 1.48Å | 1.43Å | |
| C27 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| O13 | C12 | sing | 1.43Å | 1.40Å | |
| C20 | C21 | sing | 1.39Å | 1.35Å | Aromatic |
| C26 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.36Å | Aromatic |
| C24 | C22 | sing | 1.39Å | 1.43Å | Aromatic |
| C24 | F25 | sing | 1.35Å | 1.29Å | |
| C22 | F23 | sing | 1.35Å | 1.30Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | 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 | 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 | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| O13 | H131 | sing | 0.97Å | 0.95Å | |
| O15 | H151 | sing | 0.97Å | 0.95Å | |
| O31 | H311 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 122.0° | 119.9° |
| C01 | C02 | C05 | 122.7° | 119.9° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C03 | C02 | C05 | 115.3° | 120.2° |
| C02 | C03 | C04 | 122.2° | 120.1° |
| C02 | C03 | H031 | 118.9° | 119.9° |
| C02 | C05 | C06 | 122.5° | 120.1° |
| C02 | C05 | H051 | 118.8° | 120.0° |
| C03 | C04 | C07 | 121.5° | 119.9° |
| C04 | C03 | H031 | 118.9° | 120.0° |
| C03 | C04 | H041 | 119.2° | 120.0° |
| C05 | C06 | C07 | 121.9° | 119.8° |
| C06 | C05 | H051 | 118.8° | 119.9° |
| C05 | C06 | H061 | 119.1° | 120.1° |
| C04 | C07 | C06 | 116.6° | 119.9° |
| C04 | C07 | S08 | 121.3° | 120.1° |
| C07 | C04 | H041 | 119.3° | 120.1° |
| C06 | C07 | S08 | 122.1° | 120.0° |
| C07 | C06 | H061 | 119.0° | 120.1° |
| C07 | S08 | C09 | 107.8° | 103.0° |
| O31 | C30 | C09 | 107.8° | 109.6° |
| O31 | C30 | C16 | 110.3° | 109.5° |
| O31 | C30 | H301 | 112.7° | 109.6° |
| C30 | O31 | H311 | 109.5° | 114.0° |
| N28 | N29 | N17 | 109.8° | 110.5° |
| N29 | N28 | C19 | 111.4° | 108.8° |
| N29 | N17 | C16 | 124.2° | 125.8° |
| N29 | N17 | C18 | 105.8° | 108.5° |
| N28 | C19 | C18 | 103.5° | 106.2° |
| N28 | C19 | C20 | 124.0° | 126.9° |
| S08 | C09 | C30 | 113.2° | 109.5° |
| S08 | C09 | O10 | 112.3° | 109.4° |
| S08 | C09 | H091 | 103.3° | 109.5° |
| C30 | C09 | O10 | 114.3° | 109.4° |
| C09 | C30 | C16 | 103.4° | 109.2° |
| C30 | C09 | H091 | 105.7° | 109.5° |
| C09 | C30 | H301 | 111.0° | 109.6° |
| C09 | O10 | C11 | 114.2° | 114.1° |
| O10 | C09 | H091 | 107.0° | 109.5° |
| C30 | C16 | N17 | 110.3° | 109.6° |
| C30 | C16 | C14 | 113.2° | 109.0° |
| C30 | C16 | H161 | 107.1° | 109.6° |
| C16 | C30 | H301 | 111.1° | 109.5° |
| N17 | C16 | C14 | 111.1° | 109.5° |
| C16 | N17 | C18 | 130.0° | 125.7° |
| N17 | C16 | H161 | 108.0° | 109.5° |
| C16 | C14 | C11 | 108.3° | 109.2° |
| C16 | C14 | O15 | 109.8° | 109.5° |
| C16 | C14 | H141 | 108.7° | 109.5° |
| C14 | C16 | H161 | 106.9° | 109.6° |
| N17 | C18 | C19 | 109.5° | 106.0° |
| N17 | C18 | H181 | 125.3° | 127.0° |
| O10 | C11 | C14 | 108.6° | 109.4° |
| O10 | C11 | C12 | 110.0° | 109.5° |
| O10 | C11 | H111 | 108.8° | 109.5° |
| C14 | C11 | C12 | 113.6° | 109.5° |
| C11 | C14 | O15 | 110.1° | 109.6° |
| C14 | C11 | H111 | 107.7° | 109.5° |
| C11 | C14 | H141 | 109.1° | 109.5° |
| C11 | C12 | O13 | 110.4° | 109.5° |
| C12 | C11 | H111 | 107.9° | 109.5° |
| C11 | C12 | H122 | 109.2° | 109.5° |
| C11 | C12 | H121 | 109.3° | 109.4° |
| O15 | C14 | H141 | 110.7° | 109.5° |
| C14 | O15 | H151 | 109.5° | 114.0° |
| C18 | C19 | C20 | 132.4° | 126.9° |
| C19 | C18 | H181 | 125.2° | 127.0° |
| C19 | C20 | C27 | 122.6° | 120.0° |
| C19 | C20 | C21 | 121.9° | 120.1° |
| C20 | C27 | C26 | 123.4° | 119.9° |
| C27 | C20 | C21 | 115.4° | 119.9° |
| C20 | C27 | H271 | 118.3° | 120.1° |
| C27 | C26 | C24 | 119.9° | 120.1° |
| C27 | C26 | H261 | 120.0° | 119.9° |
| C26 | C27 | H271 | 118.3° | 120.0° |
| O13 | C12 | H122 | 109.3° | 109.5° |
| O13 | C12 | H121 | 109.2° | 109.5° |
| C12 | O13 | H131 | 109.5° | 114.0° |
| C20 | C21 | C22 | 123.8° | 119.9° |
| C20 | C21 | H211 | 118.1° | 120.0° |
| C26 | C24 | C22 | 116.9° | 120.2° |
| C26 | C24 | F25 | 122.7° | 119.9° |
| C24 | C26 | H261 | 120.1° | 120.0° |
| C21 | C22 | C24 | 120.5° | 120.0° |
| C21 | C22 | F23 | 121.0° | 120.0° |
| C22 | C21 | H211 | 118.1° | 120.1° |
| C22 | C24 | F25 | 120.5° | 119.9° |
| C24 | C22 | F23 | 118.4° | 120.0° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C05 | 179.5° | 179.6° |
| C01 | C02 | C03 | C04 | 179.9° | 180.0° |
| C01 | C02 | C05 | C06 | 179.6° | 180.0° |
| C02 | C01 | H013 | H011 | 120.0° | 119.9° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.1° | 0.1° |
| C01 | C02 | C05 | H051 | 0.4° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C03 | C02 | C05 | C06 | 0.1° | 0.3° |
| C02 | C03 | C04 | C07 | 0.8° | 0.1° |
| C03 | C02 | C01 | H013 | 90.3° | 90.1° |
| C03 | C02 | C01 | H011 | 149.8° | 150.0° |
| C03 | C02 | C01 | H012 | 29.7° | 29.9° |
| C02 | C03 | C04 | H041 | 179.2° | 180.0° |
| C03 | C02 | C05 | H051 | 179.9° | 179.7° |
| C05 | C02 | C03 | C04 | 0.4° | 0.4° |
| C02 | C05 | C06 | H051 | 180.0° | 180.0° |
| C02 | C05 | C06 | C07 | 0.1° | 0.0° |
| C05 | C02 | C01 | H013 | 90.3° | 90.3° |
| C05 | C02 | C01 | H011 | 29.7° | 29.6° |
| C05 | C02 | C01 | H012 | 149.7° | 149.7° |
| C05 | C02 | C03 | H031 | 179.6° | 179.8° |
| C02 | C05 | C06 | H061 | 179.9° | 180.0° |
| C03 | C04 | C07 | H041 | 180.0° | 180.0° |
| C03 | C04 | C07 | C06 | 0.8° | 0.3° |
| C03 | C04 | C07 | S08 | 179.7° | 179.9° |
| C05 | C06 | C07 | C04 | 0.4° | 0.3° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | S08 | 179.4° | 180.0° |
| C04 | C07 | C06 | S08 | 178.9° | 179.7° |
| C04 | C07 | S08 | C09 | 159.0° | 180.0° |
| C07 | C04 | C03 | H031 | 179.2° | 179.9° |
| C04 | C07 | C06 | H061 | 179.5° | 179.7° |
| C06 | C07 | S08 | C09 | 19.8° | 0.4° |
| C06 | C07 | C04 | H041 | 179.2° | 179.7° |
| C07 | C06 | C05 | H051 | 179.9° | 180.0° |
| C07 | S08 | C09 | C30 | 146.3° | 175.0° |
| C07 | S08 | C09 | O10 | 82.5° | 65.1° |
| S08 | C07 | C04 | H041 | 0.3° | 0.0° |
| S08 | C07 | C06 | H061 | 0.6° | 0.1° |
| C07 | S08 | C09 | H091 | 32.5° | 54.9° |
| O31 | C30 | C09 | S08 | 56.6° | 62.6° |
| O31 | C30 | C09 | C16 | 116.8° | 119.8° |
| O31 | C30 | C09 | H301 | 123.9° | 120.2° |
| O31 | C30 | C09 | O10 | 173.2° | 177.5° |
| O31 | C30 | C16 | H301 | 125.8° | 120.1° |
| O31 | C30 | C16 | N17 | 64.0° | 63.2° |
| O31 | C30 | C16 | C14 | 170.8° | 176.9° |
| O31 | C30 | C09 | H091 | 55.7° | 57.5° |
| O31 | C30 | C16 | H161 | 53.2° | 57.0° |
| N28 | N29 | N17 | C16 | 179.7° | 179.9° |
| N28 | N29 | N17 | C18 | 0.2° | 0.1° |
| N29 | N28 | C19 | C18 | 0.5° | 0.2° |
| N29 | N28 | C19 | C20 | 178.5° | 179.8° |
| N17 | N29 | N28 | C19 | 0.2° | 0.1° |
| N29 | N17 | C16 | C30 | 116.8° | 145.1° |
| N29 | N17 | C16 | C18 | 179.3° | 180.0° |
| N29 | N17 | C16 | C14 | 116.8° | 95.4° |
| N29 | N17 | C18 | C19 | 0.6° | 0.2° |
| N29 | N17 | C16 | H161 | 0.1° | 24.9° |
| N29 | N17 | C18 | H181 | 179.4° | 180.0° |
| N28 | C19 | C18 | N17 | 0.7° | 0.2° |
| N28 | C19 | C18 | C20 | 177.7° | 180.0° |
| N28 | C19 | C20 | C27 | 17.8° | 179.8° |
| N28 | C19 | C20 | C21 | 159.8° | 0.0° |
| N28 | C19 | C18 | H181 | 179.3° | 180.0° |
| S08 | C09 | C30 | O10 | 130.2° | 119.9° |
| S08 | C09 | C30 | H091 | 112.3° | 120.1° |
| S08 | C09 | O10 | H091 | 112.7° | 120.0° |
| S08 | C09 | C30 | C16 | 173.4° | 177.6° |
| S08 | C09 | O10 | C11 | 167.4° | 178.9° |
| S08 | C09 | C30 | H301 | 67.3° | 57.7° |
| C30 | C09 | O10 | H091 | 116.7° | 120.1° |
| C09 | C30 | C16 | H301 | 119.2° | 120.0° |
| C09 | C30 | C16 | N17 | 179.0° | 176.9° |
| C09 | C30 | C16 | C14 | 55.8° | 57.0° |
| C30 | C09 | O10 | C11 | 62.0° | 61.2° |
| C09 | C30 | C16 | H161 | 61.8° | 62.9° |
| C09 | C30 | O31 | H311 | 180.0° | 60.0° |
| O10 | C09 | C30 | C16 | 56.4° | 57.7° |
| C09 | O10 | C11 | C14 | 59.0° | 61.2° |
| C09 | O10 | C11 | C12 | 176.1° | 178.8° |
| C09 | O10 | C11 | H111 | 58.1° | 58.8° |
| O10 | C09 | C30 | H301 | 62.9° | 62.2° |
| C30 | C16 | N17 | C14 | 126.4° | 119.5° |
| C30 | C16 | N17 | H161 | 116.7° | 120.2° |
| C30 | C16 | C14 | H161 | 117.7° | 119.9° |
| C30 | C16 | N17 | C18 | 63.9° | 35.0° |
| C30 | C16 | C14 | C11 | 58.7° | 57.0° |
| C30 | C16 | C14 | O15 | 61.6° | 62.9° |
| C16 | C30 | C09 | H091 | 61.1° | 62.4° |
| C30 | C16 | C14 | H141 | 177.2° | 176.9° |
| C16 | C30 | O31 | H311 | 67.8° | 179.7° |
| N17 | C16 | C14 | H161 | 117.5° | 120.2° |
| N17 | C16 | C14 | C11 | 176.5° | 176.8° |
| N17 | C16 | C14 | O15 | 63.2° | 56.9° |
| C16 | N17 | C18 | C19 | 180.0° | 179.8° |
| N17 | C16 | C14 | H141 | 58.0° | 63.2° |
| C16 | N17 | C18 | H181 | 0.0° | 0.0° |
| N17 | C16 | C30 | H301 | 61.8° | 56.9° |
| C14 | C16 | N17 | C18 | 62.6° | 84.5° |
| C16 | C14 | C11 | O10 | 55.5° | 57.6° |
| C16 | C14 | C11 | O15 | 120.2° | 119.9° |
| C16 | C14 | C11 | H141 | 118.2° | 119.9° |
| C16 | C14 | C11 | C12 | 178.3° | 177.6° |
| C16 | C14 | O15 | H141 | 120.0° | 120.1° |
| C16 | C14 | C11 | H111 | 62.2° | 62.3° |
| C14 | C16 | C30 | H301 | 63.4° | 62.9° |
| C16 | C14 | O15 | H151 | 180.0° | 179.7° |
| N17 | C18 | C19 | H181 | 180.0° | 179.8° |
| N17 | C18 | C19 | C20 | 178.3° | 179.8° |
| C18 | N17 | C16 | H161 | 179.4° | 155.2° |
| O10 | C11 | C14 | C12 | 122.8° | 120.0° |
| O10 | C11 | C14 | H111 | 117.8° | 120.0° |
| O10 | C11 | C12 | H111 | 118.6° | 120.0° |
| O10 | C11 | C14 | O15 | 64.6° | 62.3° |
| O10 | C11 | C12 | O13 | 58.8° | 65.0° |
| C11 | O10 | C09 | H091 | 54.7° | 58.8° |
| O10 | C11 | C12 | H122 | 179.0° | 175.0° |
| O10 | C11 | C12 | H121 | 61.3° | 55.0° |
| O10 | C11 | C14 | H141 | 173.7° | 177.6° |
| C14 | C11 | C12 | H111 | 119.4° | 120.0° |
| C11 | C14 | O15 | H141 | 120.7° | 120.2° |
| C14 | C11 | C12 | O13 | 179.1° | 175.1° |
| C14 | C11 | C12 | H122 | 59.0° | 55.0° |
| C14 | C11 | C12 | H121 | 60.7° | 64.9° |
| C11 | C14 | C16 | H161 | 59.0° | 62.9° |
| C11 | C14 | O15 | H151 | 60.8° | 60.0° |
| C12 | C11 | C14 | O15 | 58.1° | 57.7° |
| C11 | C12 | O13 | H122 | 120.1° | 120.0° |
| C11 | C12 | O13 | H121 | 120.2° | 120.0° |
| C11 | C12 | H122 | H121 | 119.6° | 120.0° |
| C12 | C11 | C14 | H141 | 63.5° | 62.4° |
| C11 | C12 | O13 | H131 | 180.0° | 180.0° |
| O15 | C14 | C11 | H111 | 177.6° | 177.7° |
| O15 | C14 | C16 | H161 | 179.3° | 177.1° |
| C18 | C19 | C20 | C27 | 164.9° | 0.3° |
| C18 | C19 | C20 | C21 | 17.5° | 180.0° |
| C19 | C20 | C27 | C21 | 177.8° | 179.7° |
| C19 | C20 | C27 | C26 | 179.0° | 179.7° |
| C19 | C20 | C21 | C22 | 178.5° | 180.0° |
| C19 | C20 | C21 | H211 | 1.5° | 0.1° |
| C20 | C19 | C18 | H181 | 1.7° | 0.0° |
| C19 | C20 | C27 | H271 | 1.0° | 0.4° |
| C20 | C27 | C26 | H271 | 180.0° | 179.3° |
| C20 | C27 | C26 | C24 | 1.5° | 0.6° |
| C27 | C20 | C21 | C22 | 0.8° | 0.3° |
| C27 | C20 | C21 | H211 | 179.2° | 179.7° |
| C20 | C27 | C26 | H261 | 178.5° | 179.7° |
| C26 | C27 | C20 | C21 | 1.2° | 0.6° |
| C27 | C26 | C24 | H261 | 180.0° | 179.7° |
| C27 | C26 | C24 | C22 | 1.1° | 0.3° |
| C27 | C26 | C24 | F25 | 179.9° | 179.7° |
| O13 | C12 | C11 | H111 | 59.8° | 55.0° |
| O13 | C12 | H122 | H121 | 119.6° | 120.0° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C24 | 0.5° | 0.0° |
| C20 | C21 | C22 | F23 | 179.5° | 180.0° |
| C21 | C20 | C27 | H271 | 178.8° | 179.9° |
| C26 | C24 | C22 | C21 | 0.6° | 0.0° |
| C26 | C24 | C22 | F25 | 178.8° | 180.0° |
| C26 | C24 | C22 | F23 | 179.6° | 180.0° |
| C24 | C26 | C27 | H271 | 178.6° | 179.9° |
| C21 | C22 | C24 | F23 | 179.0° | 179.9° |
| C21 | C22 | C24 | F25 | 179.4° | 179.9° |
| C24 | C22 | C21 | H211 | 179.5° | 179.9° |
| C22 | C24 | C26 | H261 | 178.9° | 180.0° |
| F25 | C24 | C22 | F23 | 1.6° | 0.0° |
| F25 | C24 | C26 | H261 | 0.1° | 0.0° |
| F23 | C22 | C21 | H211 | 0.5° | 0.0° |
| H261 | C26 | C27 | H271 | 1.4° | 0.4° |
| H013 | C01 | H011 | H012 | 120.0° | 120.1° |
| H031 | C03 | C04 | H041 | 0.8° | 0.1° |
| H051 | C05 | C06 | H061 | 0.1° | 0.0° |
| H091 | C09 | C30 | H301 | 179.7° | 177.7° |
| H111 | C11 | C12 | H122 | 60.4° | 65.0° |
| H111 | C11 | C12 | H121 | 179.9° | 175.0° |
| H111 | C11 | C14 | H141 | 56.0° | 57.6° |
| H122 | C12 | O13 | H131 | 59.9° | 60.0° |
| H121 | C12 | O13 | H131 | 59.8° | 60.0° |
| H141 | C14 | C16 | H161 | 59.5° | 57.0° |
| H141 | C14 | O15 | H151 | 60.0° | 60.2° |
| H161 | C16 | C30 | H301 | 179.0° | 177.1° |
| H301 | C30 | O31 | H311 | 57.1° | 60.2° |
