J2L
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | doub | 1.36Å | 1.39Å | Aromatic |
C02 | C03 | sing | 1.40Å | 1.42Å | Aromatic |
C03 | N04 | doub | 1.31Å | 1.40Å | Aromatic |
C01 | S05 | sing | 1.76Å | 1.76Å | |
S05 | C06 | sing | 1.81Å | 1.80Å | |
C01 | C07 | sing | 1.41Å | 1.44Å | Aromatic |
N04 | N08 | sing | 1.40Å | 1.44Å | Aromatic |
C07 | N08 | sing | 1.37Å | 1.39Å | Aromatic |
N08 | C09 | sing | 1.36Å | 1.35Å | Aromatic |
C09 | C10 | doub | 1.35Å | 1.40Å | Aromatic |
C07 | N11 | doub | 1.33Å | 1.34Å | Aromatic |
C10 | N11 | sing | 1.33Å | 1.35Å | Aromatic |
C10 | C12 | sing | 1.51Å | 1.50Å | |
C09 | C13 | sing | 1.51Å | 1.52Å | |
S05 | O14 | doub | 1.42Å | 1.51Å | |
S05 | O15 | doub | 1.42Å | 1.51Å | |
C03 | C16 | sing | 1.51Å | 1.50Å | |
C16 | C17 | sing | 1.53Å | 1.49Å | |
C17 | C18 | sing | 1.51Å | 1.52Å | |
C18 | N19 | sing | 1.34Å | 1.36Å | Aromatic |
N19 | N20 | sing | 1.40Å | 1.36Å | Aromatic |
N20 | C21 | doub | 1.31Å | 1.31Å | Aromatic |
C18 | N22 | doub | 1.31Å | 1.31Å | Aromatic |
C21 | N22 | sing | 1.34Å | 1.37Å | Aromatic |
N19 | C23 | sing | 1.46Å | 1.45Å | |
C21 | N24 | sing | 1.40Å | 1.40Å | |
N24 | C25 | sing | 1.49Å | 1.40Å | |
C25 | C26 | sing | 1.54Å | 1.50Å | |
C26 | C27 | sing | 1.54Å | 1.49Å | |
N24 | C28 | sing | 1.49Å | 1.44Å | |
C27 | C28 | sing | 1.54Å | 1.47Å | |
C02 | H29 | sing | 1.08Å | 1.08Å | |
C06 | H32 | sing | 1.09Å | 1.10Å | |
C06 | H31 | sing | 1.09Å | 1.10Å | |
C06 | H30 | sing | 1.09Å | 1.10Å | |
C13 | H37 | sing | 1.09Å | 1.10Å | |
C13 | H36 | sing | 1.09Å | 1.10Å | |
C13 | H38 | sing | 1.09Å | 1.10Å | |
C16 | H39 | sing | 1.09Å | 1.10Å | |
C16 | H40 | sing | 1.09Å | 1.10Å | |
C17 | H42 | sing | 1.09Å | 1.10Å | |
C17 | H41 | sing | 1.09Å | 1.10Å | |
C23 | H43 | sing | 1.09Å | 1.10Å | |
C23 | H44 | sing | 1.09Å | 1.10Å | |
C23 | H45 | sing | 1.09Å | 1.10Å | |
C25 | H46 | sing | 1.09Å | 1.10Å | |
C25 | H47 | sing | 1.09Å | 1.10Å | |
C26 | H48 | sing | 1.09Å | 1.10Å | |
C26 | H49 | sing | 1.09Å | 1.10Å | |
C27 | H50 | sing | 1.09Å | 1.10Å | |
C27 | H51 | sing | 1.09Å | 1.10Å | |
C28 | H53 | sing | 1.09Å | 1.10Å | |
C28 | H52 | sing | 1.09Å | 1.10Å | |
C12 | H34 | sing | 1.09Å | 1.10Å | |
C12 | H33 | sing | 1.09Å | 1.10Å | |
C12 | H35 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 123.5° | 120.1° |
C02 | C01 | S05 | 123.9° | 120.4° |
C02 | C01 | C07 | 116.3° | 119.1° |
C01 | C02 | H29 | 118.2° | 119.9° |
C02 | C03 | N04 | 120.8° | 121.0° |
C02 | C03 | C16 | 118.5° | 119.5° |
C03 | C02 | H29 | 118.2° | 119.9° |
C03 | N04 | N08 | 115.3° | 120.6° |
N04 | C03 | C16 | 120.6° | 119.5° |
C01 | S05 | C06 | 117.2° | 104.5° |
S05 | C01 | C07 | 119.8° | 120.4° |
C01 | S05 | O14 | 109.7° | 104.3° |
C01 | S05 | O15 | 110.3° | 104.3° |
C06 | S05 | O14 | 110.4° | 110.5° |
C06 | S05 | O15 | 92.8° | 110.6° |
S05 | C06 | H32 | 109.5° | 109.5° |
S05 | C06 | H31 | 109.5° | 109.5° |
S05 | C06 | H30 | 109.5° | 109.4° |
C01 | C07 | N08 | 119.9° | 119.1° |
C01 | C07 | N11 | 127.8° | 132.8° |
N04 | N08 | C07 | 124.1° | 120.0° |
N04 | N08 | C09 | 131.2° | 133.0° |
C07 | N08 | C09 | 104.7° | 107.0° |
N08 | C07 | N11 | 112.2° | 108.0° |
N08 | C09 | C10 | 108.3° | 107.3° |
N08 | C09 | C13 | 124.0° | 126.4° |
C09 | C10 | N11 | 109.0° | 108.6° |
C09 | C10 | C12 | 128.6° | 125.7° |
C10 | C09 | C13 | 127.5° | 126.4° |
C07 | N11 | C10 | 105.8° | 109.1° |
N11 | C10 | C12 | 122.4° | 125.7° |
C10 | C12 | H34 | 109.5° | 109.5° |
C10 | C12 | H33 | 109.5° | 109.5° |
C10 | C12 | H35 | 109.4° | 109.5° |
C09 | C13 | H37 | 109.5° | 109.4° |
C09 | C13 | H36 | 109.5° | 109.5° |
C09 | C13 | H38 | 109.4° | 109.5° |
O14 | S05 | O15 | 115.9° | 121.0° |
C03 | C16 | C17 | 109.8° | 109.4° |
C03 | C16 | H39 | 109.4° | 109.4° |
C03 | C16 | H40 | 109.4° | 109.5° |
C16 | C17 | C18 | 106.8° | 109.4° |
C17 | C16 | H39 | 109.4° | 109.5° |
C17 | C16 | H40 | 109.4° | 109.5° |
C16 | C17 | H42 | 110.1° | 109.5° |
C16 | C17 | H41 | 110.1° | 109.5° |
C17 | C18 | N19 | 123.4° | 125.9° |
C17 | C18 | N22 | 128.1° | 125.9° |
C18 | C17 | H42 | 110.1° | 109.4° |
C18 | C17 | H41 | 110.1° | 109.5° |
C18 | N19 | N20 | 108.7° | 106.4° |
N19 | C18 | N22 | 108.4° | 108.2° |
C18 | N19 | C23 | 123.6° | 126.7° |
N19 | N20 | C21 | 105.3° | 106.8° |
N20 | N19 | C23 | 127.7° | 126.8° |
N20 | C21 | N22 | 111.2° | 108.7° |
N20 | C21 | N24 | 121.2° | 125.6° |
C18 | N22 | C21 | 106.4° | 109.8° |
N22 | C21 | N24 | 127.6° | 125.6° |
N19 | C23 | H43 | 109.5° | 109.5° |
N19 | C23 | H44 | 109.5° | 109.4° |
N19 | C23 | H45 | 109.5° | 109.5° |
C21 | N24 | C25 | 122.0° | 111.0° |
C21 | N24 | C28 | 122.8° | 111.0° |
N24 | C25 | C26 | 100.1° | 104.6° |
C25 | N24 | C28 | 112.1° | 104.2° |
N24 | C25 | H46 | 111.8° | 110.4° |
N24 | C25 | H47 | 111.7° | 110.5° |
C25 | C26 | C27 | 105.4° | 105.1° |
C26 | C25 | H46 | 111.8° | 110.4° |
C26 | C25 | H47 | 111.8° | 110.4° |
C25 | C26 | H48 | 110.5° | 110.3° |
C25 | C26 | H49 | 110.5° | 110.3° |
C26 | C27 | C28 | 103.6° | 105.0° |
C27 | C26 | H48 | 110.5° | 110.3° |
C27 | C26 | H49 | 110.5° | 110.4° |
C26 | C27 | H50 | 110.9° | 110.3° |
C26 | C27 | H51 | 110.9° | 110.3° |
N24 | C28 | C27 | 105.2° | 104.6° |
N24 | C28 | H53 | 110.5° | 110.4° |
N24 | C28 | H52 | 110.5° | 110.5° |
C28 | C27 | H50 | 110.9° | 110.3° |
C28 | C27 | H51 | 110.9° | 110.3° |
C27 | C28 | H53 | 110.6° | 110.4° |
C27 | C28 | H52 | 110.5° | 110.5° |
H32 | C06 | H31 | 109.5° | 109.5° |
H32 | C06 | H30 | 109.4° | 109.5° |
H31 | C06 | H30 | 109.5° | 109.4° |
H37 | C13 | H36 | 109.5° | 109.5° |
H37 | C13 | H38 | 109.5° | 109.5° |
H36 | C13 | H38 | 109.5° | 109.5° |
H39 | C16 | H40 | 109.5° | 109.5° |
H42 | C17 | H41 | 109.5° | 109.5° |
H43 | C23 | H44 | 109.4° | 109.5° |
H43 | C23 | H45 | 109.5° | 109.4° |
H44 | C23 | H45 | 109.5° | 109.5° |
H46 | C25 | H47 | 109.5° | 110.3° |
H48 | C26 | H49 | 109.5° | 110.4° |
H50 | C27 | H51 | 109.5° | 110.4° |
H53 | C28 | H52 | 109.4° | 110.3° |
H34 | C12 | H33 | 109.5° | 109.5° |
H34 | C12 | H35 | 109.4° | 109.4° |
H33 | C12 | H35 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | H29 | 180.0° | 179.9° |
C01 | C02 | C03 | N04 | 0.6° | 0.1° |
C02 | C01 | S05 | C07 | 179.9° | 179.8° |
C02 | C01 | S05 | C06 | 135.6° | 115.0° |
C02 | C01 | C07 | N08 | 1.1° | 0.1° |
C02 | C01 | C07 | N11 | 176.7° | 180.0° |
C02 | C01 | S05 | O14 | 8.7° | 129.0° |
C02 | C01 | S05 | O15 | 120.0° | 1.1° |
C01 | C02 | C03 | C16 | 176.5° | 180.0° |
C02 | C03 | N04 | C16 | 175.8° | 179.9° |
C03 | C02 | C01 | S05 | 179.1° | 180.0° |
C03 | C02 | C01 | C07 | 0.7° | 0.2° |
C02 | C03 | N04 | N08 | 0.8° | 0.6° |
C02 | C03 | C16 | C17 | 93.0° | 179.9° |
C02 | C03 | C16 | H39 | 146.9° | 60.0° |
C02 | C03 | C16 | H40 | 27.1° | 60.0° |
C03 | N04 | N08 | C07 | 1.3° | 0.8° |
C03 | N04 | N08 | C09 | 175.9° | 179.9° |
N04 | C03 | C16 | C17 | 91.1° | 0.0° |
N04 | C03 | C02 | H29 | 179.3° | 180.0° |
N04 | C03 | C16 | H39 | 29.0° | 120.0° |
N04 | C03 | C16 | H40 | 148.8° | 120.0° |
C01 | S05 | C06 | O14 | 126.6° | 111.6° |
C01 | S05 | C06 | O15 | 114.5° | 111.7° |
S05 | C01 | C07 | N08 | 178.8° | 179.8° |
S05 | C01 | C07 | N11 | 3.2° | 0.2° |
C01 | S05 | O14 | O15 | 125.6° | 116.7° |
S05 | C01 | C02 | H29 | 0.9° | 0.1° |
C01 | S05 | C06 | H32 | 180.0° | 59.9° |
C01 | S05 | C06 | H31 | 60.0° | 180.0° |
C01 | S05 | C06 | H30 | 60.0° | 60.1° |
C06 | S05 | C01 | C07 | 44.2° | 65.2° |
C06 | S05 | O14 | O15 | 103.7° | 131.5° |
S05 | C06 | H32 | H31 | 120.0° | 120.1° |
S05 | C06 | H32 | H30 | 120.0° | 120.0° |
S05 | C06 | H31 | H30 | 120.0° | 119.9° |
C01 | C07 | N08 | N04 | 1.4° | 0.6° |
C01 | C07 | N08 | N11 | 176.2° | 180.0° |
C01 | C07 | N08 | C09 | 176.4° | 180.0° |
C01 | C07 | N11 | C10 | 177.1° | 180.0° |
C07 | C01 | S05 | O14 | 171.1° | 50.9° |
C07 | C01 | S05 | O15 | 60.1° | 178.7° |
C07 | C01 | C02 | H29 | 179.3° | 179.7° |
N04 | N08 | C07 | C09 | 177.8° | 179.4° |
N04 | N08 | C09 | C10 | 178.6° | 179.3° |
N04 | N08 | C07 | N11 | 177.7° | 179.5° |
N04 | N08 | C09 | C13 | 4.5° | 0.6° |
N08 | N04 | C03 | C16 | 176.6° | 179.5° |
C07 | N08 | C09 | C10 | 1.0° | 0.0° |
N08 | C07 | N11 | C10 | 1.2° | 0.0° |
C07 | N08 | C09 | C13 | 177.9° | 179.9° |
N08 | C09 | C10 | C13 | 176.8° | 179.9° |
C09 | N08 | C07 | N11 | 0.2° | 0.0° |
N08 | C09 | C10 | N11 | 1.8° | 0.0° |
N08 | C09 | C10 | C12 | 177.7° | 180.0° |
N08 | C09 | C13 | H37 | 91.7° | 90.0° |
N08 | C09 | C13 | H36 | 148.3° | 150.0° |
N08 | C09 | C13 | H38 | 28.3° | 30.0° |
C09 | C10 | N11 | C07 | 1.8° | 0.0° |
C09 | C10 | N11 | C12 | 179.5° | 180.0° |
C10 | C09 | C13 | H37 | 91.9° | 90.1° |
C10 | C09 | C13 | H36 | 28.1° | 29.9° |
C10 | C09 | C13 | H38 | 148.1° | 150.0° |
C09 | C10 | C12 | H34 | 179.4° | 90.1° |
C09 | C10 | C12 | H33 | 59.4° | 30.0° |
C09 | C10 | C12 | H35 | 60.6° | 150.0° |
C07 | N11 | C10 | C12 | 177.7° | 180.0° |
N11 | C10 | C09 | C13 | 178.6° | 179.9° |
N11 | C10 | C12 | H34 | 0.0° | 89.9° |
N11 | C10 | C12 | H33 | 120.0° | 150.0° |
N11 | C10 | C12 | H35 | 120.0° | 30.0° |
C12 | C10 | C09 | C13 | 0.8° | 0.1° |
C10 | C12 | H34 | H33 | 120.0° | 120.0° |
C10 | C12 | H34 | H35 | 120.0° | 120.0° |
C10 | C12 | H33 | H35 | 120.0° | 120.0° |
C09 | C13 | H37 | H36 | 120.0° | 120.0° |
C09 | C13 | H37 | H38 | 120.0° | 120.0° |
C09 | C13 | H36 | H38 | 120.0° | 120.0° |
O14 | S05 | C06 | H32 | 53.4° | 51.7° |
O14 | S05 | C06 | H31 | 173.5° | 68.4° |
O14 | S05 | C06 | H30 | 66.5° | 171.7° |
O15 | S05 | C06 | H32 | 65.5° | 171.6° |
O15 | S05 | C06 | H31 | 54.5° | 68.3° |
O15 | S05 | C06 | H30 | 174.5° | 51.6° |
C03 | C16 | C17 | H39 | 120.0° | 120.0° |
C03 | C16 | C17 | H40 | 120.0° | 120.0° |
C03 | C16 | C17 | C18 | 179.4° | 180.0° |
C16 | C03 | C02 | H29 | 3.5° | 0.1° |
C03 | C16 | H39 | H40 | 119.8° | 120.0° |
C03 | C16 | C17 | H42 | 61.0° | 60.0° |
C03 | C16 | C17 | H41 | 59.8° | 60.0° |
C16 | C17 | C18 | H42 | 119.6° | 120.0° |
C16 | C17 | C18 | H41 | 119.6° | 120.0° |
C16 | C17 | C18 | N19 | 132.5° | 90.0° |
C16 | C17 | C18 | N22 | 51.4° | 90.3° |
C17 | C16 | H39 | H40 | 119.9° | 120.0° |
C16 | C17 | H42 | H41 | 121.2° | 120.1° |
C17 | C18 | N19 | N22 | 176.8° | 179.7° |
C17 | C18 | N19 | N20 | 178.4° | 180.0° |
C17 | C18 | N22 | C21 | 178.3° | 179.8° |
C17 | C18 | N19 | C23 | 0.5° | 0.0° |
C18 | C17 | C16 | H39 | 59.4° | 60.0° |
C18 | C17 | C16 | H40 | 60.6° | 60.0° |
C18 | C17 | H42 | H41 | 121.2° | 120.0° |
C18 | N19 | N20 | C23 | 177.8° | 180.0° |
C18 | N19 | N20 | C21 | 0.9° | 0.0° |
N19 | C18 | N22 | C21 | 1.7° | 0.4° |
N19 | C18 | C17 | H42 | 13.0° | 30.0° |
N19 | C18 | C17 | H41 | 107.9° | 150.0° |
C18 | N19 | C23 | H43 | 177.5° | 90.0° |
C18 | N19 | C23 | H44 | 62.5° | 150.0° |
C18 | N19 | C23 | H45 | 57.5° | 30.0° |
N20 | N19 | C18 | N22 | 1.7° | 0.3° |
N19 | N20 | C21 | N22 | 0.2° | 0.2° |
N19 | N20 | C21 | N24 | 177.9° | 179.9° |
N20 | N19 | C23 | H43 | 0.0° | 90.0° |
N20 | N19 | C23 | H44 | 120.0° | 30.0° |
N20 | N19 | C23 | H45 | 120.0° | 150.0° |
N20 | C21 | N22 | C18 | 1.2° | 0.4° |
N20 | C21 | N22 | N24 | 177.9° | 179.6° |
C21 | N20 | N19 | C23 | 176.9° | 180.0° |
N20 | C21 | N24 | C25 | 160.3° | 0.4° |
N20 | C21 | N24 | C28 | 1.8° | 114.9° |
N22 | C18 | N19 | C23 | 176.2° | 179.7° |
C18 | N22 | C21 | N24 | 176.7° | 179.9° |
N22 | C18 | C17 | H42 | 170.9° | 149.7° |
N22 | C18 | C17 | H41 | 68.2° | 29.7° |
N22 | C21 | N24 | C25 | 17.4° | 180.0° |
N22 | C21 | N24 | C28 | 175.9° | 64.6° |
N19 | C23 | H43 | H44 | 120.0° | 120.0° |
N19 | C23 | H43 | H45 | 120.0° | 120.0° |
N19 | C23 | H44 | H45 | 120.0° | 120.0° |
C21 | N24 | C25 | C28 | 160.5° | 119.5° |
C21 | N24 | C25 | C26 | 169.2° | 159.0° |
C21 | N24 | C28 | C27 | 172.5° | 159.0° |
C21 | N24 | C25 | H46 | 50.7° | 40.2° |
C21 | N24 | C25 | H47 | 72.4° | 82.2° |
C21 | N24 | C28 | H53 | 53.1° | 82.2° |
C21 | N24 | C28 | H52 | 68.2° | 40.1° |
N24 | C25 | C26 | H46 | 118.4° | 118.8° |
N24 | C25 | C26 | H47 | 118.4° | 118.9° |
N24 | C25 | C26 | C27 | 36.8° | 23.8° |
C25 | N24 | C28 | C27 | 12.1° | 39.5° |
N24 | C25 | H46 | H47 | 124.3° | 122.5° |
N24 | C25 | C26 | H48 | 82.5° | 95.0° |
N24 | C25 | C26 | H49 | 156.2° | 142.8° |
C25 | N24 | C28 | H53 | 107.2° | 158.3° |
C25 | N24 | C28 | H52 | 131.5° | 79.4° |
C25 | C26 | C27 | H48 | 119.4° | 118.9° |
C25 | C26 | C27 | H49 | 119.4° | 118.9° |
C26 | C25 | N24 | C28 | 30.3° | 39.5° |
C25 | C26 | C27 | C28 | 30.6° | 0.0° |
C26 | C25 | H46 | H47 | 124.4° | 122.3° |
C25 | C26 | H48 | H49 | 121.9° | 122.2° |
C25 | C26 | C27 | H50 | 149.6° | 118.8° |
C25 | C26 | C27 | H51 | 88.5° | 118.9° |
C26 | C27 | C28 | N24 | 12.1° | 23.9° |
C26 | C27 | C28 | H50 | 119.1° | 118.9° |
C26 | C27 | C28 | H51 | 119.0° | 118.8° |
C27 | C26 | C25 | H46 | 155.3° | 95.0° |
C27 | C26 | C25 | H47 | 81.6° | 142.8° |
C27 | C26 | H48 | H49 | 121.9° | 122.2° |
C26 | C27 | H50 | H51 | 122.7° | 122.2° |
C26 | C27 | C28 | H53 | 131.5° | 142.7° |
C26 | C27 | C28 | H52 | 107.2° | 95.1° |
N24 | C28 | C27 | H53 | 119.3° | 118.8° |
N24 | C28 | C27 | H52 | 119.3° | 119.0° |
C28 | N24 | C25 | H46 | 148.8° | 79.3° |
C28 | N24 | C25 | H47 | 88.2° | 158.3° |
N24 | C28 | C27 | H50 | 131.2° | 95.0° |
N24 | C28 | C27 | H51 | 106.9° | 142.8° |
N24 | C28 | H53 | H52 | 121.9° | 122.5° |
C28 | C27 | C26 | H48 | 88.8° | 118.9° |
C28 | C27 | C26 | H49 | 149.9° | 118.9° |
C28 | C27 | H50 | H51 | 122.7° | 122.2° |
C27 | C28 | H53 | H52 | 122.0° | 122.4° |
H32 | C06 | H31 | H30 | 119.9° | 120.0° |
H37 | C13 | H36 | H38 | 120.0° | 120.0° |
H39 | C16 | C17 | H42 | 178.9° | 59.9° |
H39 | C16 | C17 | H41 | 60.2° | 180.0° |
H40 | C16 | C17 | H42 | 59.0° | 180.0° |
H40 | C16 | C17 | H41 | 179.9° | 60.0° |
H43 | C23 | H44 | H45 | 120.0° | 120.0° |
H46 | C25 | C26 | H48 | 35.9° | 146.2° |
H46 | C25 | C26 | H49 | 85.4° | 24.0° |
H47 | C25 | C26 | H48 | 159.0° | 23.9° |
H47 | C25 | C26 | H49 | 37.7° | 98.3° |
H48 | C26 | C27 | H50 | 30.3° | 0.0° |
H48 | C26 | C27 | H51 | 152.2° | 122.2° |
H49 | C26 | C27 | H50 | 91.0° | 122.2° |
H49 | C26 | C27 | H51 | 30.9° | 0.1° |
H50 | C27 | C28 | H53 | 109.5° | 23.8° |
H50 | C27 | C28 | H52 | 11.9° | 146.1° |
H51 | C27 | C28 | H53 | 12.4° | 98.5° |
H51 | C27 | C28 | H52 | 133.7° | 23.8° |
H34 | C12 | H33 | H35 | 120.0° | 120.0° |