J4E
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 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
C03 | C04 | sing | 1.38Å | 1.42Å | Aromatic |
C30 | C29 | doub | 1.38Å | 1.42Å | Aromatic |
C04 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
C29 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
C05 | S06 | sing | 1.76Å | 1.82Å | |
O28 | C27 | sing | 1.43Å | 1.42Å | |
N26 | N25 | doub | 1.29Å | 1.29Å | Aromatic |
N26 | N15 | sing | 1.29Å | 1.37Å | Aromatic |
S06 | C07 | sing | 1.81Å | 1.82Å | |
C07 | C27 | sing | 1.53Å | 1.52Å | |
C07 | O08 | sing | 1.43Å | 1.41Å | |
N25 | C17 | sing | 1.34Å | 1.42Å | Aromatic |
C14 | C27 | sing | 1.53Å | 1.51Å | |
C14 | N15 | sing | 1.46Å | 1.45Å | |
C14 | C12 | sing | 1.53Å | 1.56Å | |
N15 | C16 | sing | 1.35Å | 1.40Å | Aromatic |
C09 | O08 | sing | 1.43Å | 1.43Å | |
C09 | C12 | sing | 1.53Å | 1.54Å | |
C09 | C10 | sing | 1.53Å | 1.52Å | |
C12 | O13 | sing | 1.43Å | 1.41Å | |
C17 | C16 | doub | 1.36Å | 1.38Å | Aromatic |
C17 | C18 | sing | 1.48Å | 1.43Å | |
O11 | C10 | sing | 1.43Å | 1.41Å | |
C24 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
C23 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
C21 | F22 | sing | 1.35Å | 1.32Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C24 | H241 | 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 | |
C07 | H071 | sing | 1.09Å | 1.10Å | |
C09 | H091 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.08Å | 1.08Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C27 | H271 | sing | 1.09Å | 1.10Å | |
C29 | H291 | sing | 1.08Å | 1.08Å | |
C30 | H301 | sing | 1.08Å | 1.08Å | |
O11 | H111 | sing | 0.97Å | 0.95Å | |
O13 | H131 | sing | 0.97Å | 0.95Å | |
O28 | H281 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 121.9° | 119.9° |
C01 | C02 | C30 | 123.7° | 120.0° |
C02 | C01 | H013 | 109.5° | 109.5° |
C02 | C01 | H011 | 109.5° | 109.4° |
C02 | C01 | H012 | 109.5° | 109.5° |
C03 | C02 | C30 | 114.5° | 120.1° |
C02 | C03 | C04 | 123.3° | 120.1° |
C02 | C03 | H031 | 118.4° | 119.9° |
C02 | C30 | C29 | 122.7° | 120.1° |
C02 | C30 | H301 | 118.7° | 119.9° |
C03 | C04 | C05 | 121.3° | 119.9° |
C04 | C03 | H031 | 118.3° | 120.0° |
C03 | C04 | H041 | 119.4° | 120.1° |
C30 | C29 | C05 | 122.2° | 119.9° |
C30 | C29 | H291 | 118.9° | 120.1° |
C29 | C30 | H301 | 118.6° | 120.0° |
C04 | C05 | C29 | 116.1° | 119.8° |
C04 | C05 | S06 | 123.6° | 120.1° |
C05 | C04 | H041 | 119.3° | 120.0° |
C29 | C05 | S06 | 120.2° | 120.1° |
C05 | C29 | H291 | 118.9° | 120.0° |
C05 | S06 | C07 | 105.8° | 103.0° |
O28 | C27 | C07 | 110.6° | 109.6° |
O28 | C27 | C14 | 107.0° | 109.5° |
O28 | C27 | H271 | 112.8° | 109.6° |
C27 | O28 | H281 | 109.5° | 114.0° |
N25 | N26 | N15 | 108.6° | 110.5° |
N26 | N25 | C17 | 110.9° | 108.8° |
N26 | N15 | C14 | 122.8° | 125.7° |
N26 | N15 | C16 | 108.5° | 108.5° |
S06 | C07 | C27 | 111.4° | 109.5° |
S06 | C07 | O08 | 109.7° | 109.5° |
S06 | C07 | H071 | 105.1° | 109.5° |
C27 | C07 | O08 | 112.6° | 109.4° |
C07 | C27 | C14 | 103.8° | 109.2° |
C27 | C07 | H071 | 108.1° | 109.5° |
C07 | C27 | H271 | 111.0° | 109.5° |
C07 | O08 | C09 | 112.7° | 114.1° |
O08 | C07 | H071 | 109.6° | 109.5° |
N25 | C17 | C16 | 105.6° | 106.2° |
N25 | C17 | C18 | 124.9° | 126.9° |
C27 | C14 | N15 | 112.4° | 109.5° |
C27 | C14 | C12 | 112.0° | 109.0° |
C27 | C14 | H141 | 107.6° | 109.5° |
C14 | C27 | H271 | 111.3° | 109.5° |
N15 | C14 | C12 | 109.0° | 109.6° |
C14 | N15 | C16 | 128.6° | 125.8° |
N15 | C14 | H141 | 108.4° | 109.6° |
C14 | C12 | C09 | 108.8° | 109.1° |
C14 | C12 | O13 | 107.8° | 109.5° |
C14 | C12 | H121 | 108.7° | 109.5° |
C12 | C14 | H141 | 107.1° | 109.6° |
N15 | C16 | C17 | 106.4° | 106.1° |
N15 | C16 | H161 | 126.8° | 126.9° |
O08 | C09 | C12 | 107.9° | 109.4° |
O08 | C09 | C10 | 108.9° | 109.5° |
O08 | C09 | H091 | 110.7° | 109.5° |
C12 | C09 | C10 | 110.7° | 109.4° |
C09 | C12 | O13 | 111.7° | 109.6° |
C12 | C09 | H091 | 109.2° | 109.5° |
C09 | C12 | H121 | 109.0° | 109.5° |
C09 | C10 | O11 | 107.0° | 109.4° |
C09 | C10 | H102 | 110.1° | 109.5° |
C09 | C10 | H101 | 110.1° | 109.5° |
C10 | C09 | H091 | 109.5° | 109.5° |
O13 | C12 | H121 | 110.7° | 109.6° |
C12 | O13 | H131 | 109.5° | 113.9° |
C16 | C17 | C18 | 129.3° | 126.9° |
C17 | C16 | H161 | 126.8° | 127.0° |
C17 | C18 | C24 | 122.6° | 120.1° |
C17 | C18 | C19 | 122.2° | 120.1° |
O11 | C10 | H102 | 110.1° | 109.5° |
O11 | C10 | H101 | 110.1° | 109.5° |
C10 | O11 | H111 | 109.5° | 114.0° |
C18 | C24 | C23 | 123.5° | 119.9° |
C24 | C18 | C19 | 115.0° | 119.8° |
C18 | C24 | H241 | 118.3° | 120.1° |
C24 | C23 | C21 | 119.9° | 120.1° |
C23 | C24 | H241 | 118.3° | 120.0° |
C24 | C23 | H231 | 120.0° | 120.0° |
C18 | C19 | C20 | 123.2° | 119.9° |
C18 | C19 | H191 | 118.4° | 120.0° |
C23 | C21 | C20 | 117.8° | 120.2° |
C23 | C21 | F22 | 120.4° | 119.9° |
C21 | C23 | H231 | 120.0° | 119.9° |
C19 | C20 | C21 | 120.5° | 120.1° |
C19 | C20 | H201 | 119.8° | 119.9° |
C20 | C19 | H191 | 118.4° | 120.1° |
C20 | C21 | F22 | 121.8° | 119.9° |
C21 | C20 | H201 | 119.7° | 120.0° |
H102 | C10 | H101 | 109.5° | 109.4° |
H013 | C01 | H011 | 109.5° | 109.5° |
H013 | C01 | H012 | 109.4° | 109.5° |
H011 | C01 | H012 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | C30 | 179.9° | 179.8° |
C01 | C02 | C03 | C04 | 180.0° | 180.0° |
C01 | C02 | C30 | C29 | 179.9° | 179.7° |
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 | 0.0° | 0.0° |
C01 | C02 | C30 | H301 | 0.1° | 0.0° |
C02 | C03 | C04 | H031 | 180.0° | 180.0° |
C03 | C02 | C30 | C29 | 0.2° | 0.5° |
C02 | C03 | C04 | C05 | 0.4° | 0.0° |
C03 | C02 | C01 | H013 | 90.0° | 90.0° |
C03 | C02 | C01 | H011 | 150.0° | 150.0° |
C03 | C02 | C01 | H012 | 30.0° | 30.0° |
C02 | C03 | C04 | H041 | 179.6° | 180.0° |
C03 | C02 | C30 | H301 | 179.8° | 179.7° |
C30 | C02 | C03 | C04 | 0.0° | 0.2° |
C02 | C30 | C29 | H301 | 180.0° | 179.7° |
C02 | C30 | C29 | C05 | 0.0° | 0.6° |
C30 | C02 | C01 | H013 | 90.0° | 90.2° |
C30 | C02 | C01 | H011 | 30.1° | 29.7° |
C30 | C02 | C01 | H012 | 150.1° | 149.7° |
C30 | C02 | C03 | H031 | 180.0° | 179.8° |
C02 | C30 | C29 | H291 | 180.0° | 179.7° |
C03 | C04 | C05 | H041 | 180.0° | 180.0° |
C03 | C04 | C05 | C29 | 0.6° | 0.1° |
C03 | C04 | C05 | S06 | 179.5° | 180.0° |
C30 | C29 | C05 | C04 | 0.4° | 0.3° |
C30 | C29 | C05 | H291 | 180.0° | 179.7° |
C30 | C29 | C05 | S06 | 179.4° | 179.8° |
C04 | C05 | C29 | S06 | 179.0° | 179.9° |
C04 | C05 | S06 | C07 | 144.7° | 180.0° |
C05 | C04 | C03 | H031 | 179.6° | 180.0° |
C04 | C05 | C29 | H291 | 179.6° | 180.0° |
C29 | C05 | S06 | C07 | 34.2° | 0.1° |
C29 | C05 | C04 | H041 | 179.4° | 180.0° |
C05 | C29 | C30 | H301 | 180.0° | 179.7° |
C05 | S06 | C07 | C27 | 143.7° | 175.0° |
C05 | S06 | C07 | O08 | 90.9° | 65.1° |
S06 | C05 | C04 | H041 | 0.5° | 0.1° |
C05 | S06 | C07 | H071 | 26.8° | 55.0° |
S06 | C05 | C29 | H291 | 0.6° | 0.1° |
O28 | C27 | C07 | S06 | 61.0° | 62.5° |
O28 | C27 | C07 | C14 | 114.4° | 120.0° |
O28 | C27 | C07 | H271 | 125.9° | 120.2° |
O28 | C27 | C07 | O08 | 175.2° | 177.6° |
O28 | C27 | C14 | H271 | 123.6° | 120.2° |
O28 | C27 | C14 | N15 | 63.1° | 63.2° |
O28 | C27 | C14 | C12 | 173.7° | 176.9° |
O28 | C27 | C07 | H071 | 54.0° | 57.5° |
O28 | C27 | C14 | H141 | 56.2° | 57.0° |
N25 | N26 | N15 | C14 | 178.8° | 179.7° |
N25 | N26 | N15 | C16 | 0.8° | 0.2° |
N26 | N25 | C17 | C16 | 1.6° | 0.4° |
N26 | N25 | C17 | C18 | 177.1° | 179.8° |
N15 | N26 | N25 | C17 | 0.5° | 0.4° |
N26 | N15 | C14 | C27 | 127.7° | 145.1° |
N26 | N15 | C14 | C16 | 177.5° | 179.8° |
N26 | N15 | C14 | C12 | 107.4° | 95.4° |
N26 | N15 | C16 | C17 | 1.8° | 0.0° |
N26 | N15 | C14 | H141 | 8.9° | 25.0° |
N26 | N15 | C16 | H161 | 178.3° | 179.9° |
S06 | C07 | C27 | O08 | 123.7° | 120.0° |
S06 | C07 | C27 | H071 | 115.0° | 120.0° |
S06 | C07 | O08 | H071 | 115.0° | 120.0° |
S06 | C07 | C27 | C14 | 175.4° | 177.6° |
S06 | C07 | O08 | C09 | 168.7° | 178.9° |
S06 | C07 | C27 | H271 | 64.9° | 57.7° |
C27 | C07 | O08 | H071 | 120.4° | 120.0° |
C07 | C27 | C14 | H271 | 119.5° | 119.9° |
C07 | C27 | C14 | N15 | 180.0° | 176.9° |
C07 | C27 | C14 | C12 | 56.8° | 57.0° |
C27 | C07 | O08 | C09 | 66.6° | 61.2° |
C07 | C27 | C14 | H141 | 60.7° | 63.0° |
C07 | C27 | O28 | H281 | 180.0° | 59.9° |
O08 | C07 | C27 | C14 | 60.8° | 57.6° |
C07 | O08 | C09 | C12 | 61.0° | 61.2° |
C07 | O08 | C09 | C10 | 178.8° | 178.9° |
C07 | O08 | C09 | H091 | 58.4° | 58.9° |
O08 | C07 | C27 | H271 | 58.8° | 62.2° |
N25 | C17 | C16 | N15 | 2.0° | 0.2° |
N25 | C17 | C16 | C18 | 175.2° | 179.8° |
N25 | C17 | C18 | C24 | 18.8° | 0.2° |
N25 | C17 | C18 | C19 | 156.2° | 180.0° |
N25 | C17 | C16 | H161 | 178.1° | 179.7° |
C27 | C14 | N15 | C12 | 124.9° | 119.6° |
C27 | C14 | N15 | H141 | 118.9° | 120.1° |
C27 | C14 | C12 | H141 | 117.8° | 119.9° |
C27 | C14 | N15 | C16 | 54.7° | 35.1° |
C27 | C14 | C12 | C09 | 57.3° | 57.0° |
C27 | C14 | C12 | O13 | 64.0° | 63.0° |
C14 | C27 | C07 | H071 | 60.4° | 62.4° |
C27 | C14 | C12 | H121 | 175.9° | 176.9° |
C14 | C27 | O28 | H281 | 67.6° | 179.7° |
N15 | C14 | C12 | H141 | 117.1° | 120.3° |
N15 | C14 | C12 | C09 | 177.6° | 176.8° |
N15 | C14 | C12 | O13 | 61.1° | 56.9° |
C14 | N15 | C16 | C17 | 179.6° | 179.9° |
N15 | C14 | C12 | H121 | 59.0° | 63.2° |
C14 | N15 | C16 | H161 | 0.4° | 0.1° |
N15 | C14 | C27 | H271 | 60.5° | 57.0° |
C12 | C14 | N15 | C16 | 70.1° | 84.5° |
C14 | C12 | C09 | O08 | 55.1° | 57.6° |
C14 | C12 | C09 | O13 | 118.9° | 119.9° |
C14 | C12 | C09 | H121 | 118.4° | 119.9° |
C14 | C12 | C09 | C10 | 174.2° | 177.6° |
C14 | C12 | O13 | H121 | 118.9° | 120.2° |
C14 | C12 | C09 | H091 | 65.3° | 62.4° |
C12 | C14 | C27 | H271 | 62.7° | 62.9° |
C14 | C12 | O13 | H131 | 180.0° | 179.7° |
N15 | C16 | C17 | H161 | 180.0° | 180.0° |
N15 | C16 | C17 | C18 | 177.2° | 179.9° |
C16 | N15 | C14 | H141 | 173.6° | 155.2° |
O08 | C09 | C12 | C10 | 119.1° | 120.0° |
O08 | C09 | C12 | H091 | 120.3° | 120.0° |
O08 | C09 | C10 | H091 | 121.1° | 120.0° |
O08 | C09 | C12 | O13 | 63.9° | 62.3° |
O08 | C09 | C10 | O11 | 66.2° | 65.0° |
O08 | C09 | C10 | H102 | 174.2° | 175.0° |
O08 | C09 | C10 | H101 | 53.5° | 55.0° |
C09 | O08 | C07 | H071 | 53.8° | 58.9° |
O08 | C09 | C12 | H121 | 173.5° | 177.5° |
C12 | C09 | C10 | H091 | 120.4° | 120.0° |
C09 | C12 | O13 | H121 | 121.6° | 120.2° |
C12 | C09 | C10 | O11 | 175.4° | 175.1° |
C12 | C09 | C10 | H102 | 55.7° | 55.1° |
C12 | C09 | C10 | H101 | 65.0° | 64.9° |
C09 | C12 | C14 | H141 | 60.5° | 62.9° |
C09 | C12 | O13 | H131 | 60.5° | 60.0° |
C10 | C09 | C12 | O13 | 55.2° | 57.7° |
C09 | C10 | O11 | H102 | 119.6° | 120.0° |
C09 | C10 | O11 | H101 | 119.6° | 120.0° |
C09 | C10 | H102 | H101 | 121.1° | 120.0° |
C10 | C09 | C12 | H121 | 67.4° | 62.5° |
C09 | C10 | O11 | H111 | 180.0° | 180.0° |
O13 | C12 | C09 | H091 | 175.8° | 177.7° |
O13 | C12 | C14 | H141 | 178.2° | 177.2° |
C16 | C17 | C18 | C24 | 166.8° | 180.0° |
C16 | C17 | C18 | C19 | 18.2° | 0.2° |
C17 | C18 | C24 | C19 | 175.3° | 179.7° |
C17 | C18 | C24 | C23 | 178.3° | 180.0° |
C17 | C18 | C19 | C20 | 177.9° | 179.7° |
C17 | C18 | C24 | H241 | 1.7° | 0.2° |
C18 | C17 | C16 | H161 | 2.8° | 0.1° |
C17 | C18 | C19 | H191 | 2.2° | 0.3° |
O11 | C10 | H102 | H101 | 121.1° | 120.0° |
O11 | C10 | C09 | H091 | 55.0° | 55.1° |
C18 | C24 | C23 | H241 | 180.0° | 179.8° |
C18 | C24 | C23 | C21 | 1.9° | 0.2° |
C24 | C18 | C19 | C20 | 2.5° | 0.0° |
C24 | C18 | C19 | H191 | 177.5° | 180.0° |
C18 | C24 | C23 | H231 | 178.1° | 180.0° |
C23 | C24 | C18 | C19 | 3.0° | 0.2° |
C24 | C23 | C21 | H231 | 180.0° | 179.8° |
C24 | C23 | C21 | C20 | 0.2° | 0.1° |
C24 | C23 | C21 | F22 | 178.9° | 180.0° |
C18 | C19 | C20 | H191 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 1.0° | 0.3° |
C18 | C19 | C20 | H201 | 178.9° | 180.0° |
C19 | C18 | C24 | H241 | 177.1° | 180.0° |
C23 | C21 | C20 | C19 | 0.2° | 0.3° |
C23 | C21 | C20 | F22 | 179.1° | 179.9° |
C23 | C21 | C20 | H201 | 179.8° | 180.0° |
C21 | C23 | C24 | H241 | 178.1° | 180.0° |
C19 | C20 | C21 | H201 | 180.0° | 179.7° |
C19 | C20 | C21 | F22 | 179.3° | 179.7° |
C21 | C20 | C19 | H191 | 179.0° | 179.7° |
C20 | C21 | C23 | H231 | 179.8° | 179.7° |
F22 | C21 | C20 | H201 | 0.7° | 0.0° |
F22 | C21 | C23 | H231 | 1.1° | 0.2° |
H102 | C10 | C09 | H091 | 64.7° | 64.9° |
H102 | C10 | O11 | H111 | 60.4° | 60.0° |
H101 | C10 | C09 | H091 | 174.6° | 175.1° |
H101 | C10 | O11 | H111 | 60.4° | 60.0° |
H201 | C20 | C19 | H191 | 1.0° | 0.0° |
H241 | C24 | C23 | H231 | 1.9° | 0.2° |
H013 | C01 | H011 | H012 | 120.0° | 120.1° |
H031 | C03 | C04 | H041 | 0.4° | 0.0° |
H071 | C07 | C27 | H271 | 180.0° | 177.7° |
H091 | C09 | C12 | H121 | 53.2° | 57.5° |
H121 | C12 | C14 | H141 | 58.0° | 57.0° |
H121 | C12 | O13 | H131 | 61.1° | 60.2° |
H141 | C14 | C27 | H271 | 179.8° | 177.1° |
H271 | C27 | O28 | H281 | 55.0° | 60.2° |
H291 | C29 | C30 | H301 | 0.0° | 0.0° |