21J
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C13 | C12 | doub | 1.39Å | 1.35Å | Aromatic |
C13 | O14 | sing | 1.37Å | 1.37Å | |
C13 | C19 | sing | 1.39Å | 1.45Å | Aromatic |
C15 | C17 | sing | 1.53Å | 1.51Å | |
C15 | O14 | sing | 1.44Å | 1.39Å | |
C15 | C16 | sing | 1.53Å | 1.46Å | |
C15 | O18 | sing | 1.44Å | 1.37Å | |
C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
C21 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C22 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
C22 | CL2 | sing | 1.74Å | 1.73Å | |
C26 | C04 | sing | 1.53Å | 1.48Å | |
C26 | C25 | sing | 1.53Å | 1.46Å | |
C28 | C27 | sing | 1.53Å | 1.54Å | |
O01 | S02 | doub | 1.42Å | 1.45Å | |
S02 | N03 | sing | 1.66Å | 1.67Å | |
S02 | C27 | sing | 1.81Å | 1.80Å | |
S02 | O29 | doub | 1.42Å | 1.43Å | |
N03 | C04 | sing | 1.47Å | 1.46Å | |
C04 | C05 | sing | 1.53Å | 1.49Å | |
C05 | C06 | sing | 1.53Å | 1.50Å | |
C06 | N07 | sing | 1.47Å | 1.44Å | |
N07 | C08 | sing | 1.35Å | 1.46Å | |
N07 | C25 | sing | 1.47Å | 1.45Å | |
C08 | C09 | sing | 1.51Å | 1.52Å | |
C08 | O24 | doub | 1.21Å | 1.23Å | |
C09 | O10 | sing | 1.43Å | 1.42Å | |
O10 | C11 | sing | 1.36Å | 1.43Å | |
C11 | C12 | sing | 1.39Å | 1.44Å | Aromatic |
C12 | O18 | sing | 1.37Å | 1.37Å | |
C19 | CL1 | sing | 1.74Å | 1.76Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C17 | H173 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C26 | H261 | sing | 1.09Å | 1.10Å | |
C26 | H262 | sing | 1.09Å | 1.10Å | |
C28 | H282 | sing | 1.09Å | 1.10Å | |
C28 | H283 | sing | 1.09Å | 1.10Å | |
C28 | H1 | sing | 1.09Å | 1.10Å | |
N03 | H031 | sing | 0.97Å | 1.00Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.09Å | 1.10Å | |
C05 | H052 | sing | 1.09Å | 1.10Å | |
C06 | H061 | sing | 1.09Å | 1.10Å | |
C06 | H062 | sing | 1.09Å | 1.10Å | |
C09 | H091 | sing | 1.09Å | 1.10Å | |
C09 | H092 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C16 | H163 | sing | 1.09Å | 1.10Å | |
C25 | H251 | sing | 1.09Å | 1.10Å | |
C25 | H252 | sing | 1.09Å | 1.10Å | |
C27 | H271 | sing | 1.09Å | 1.10Å | |
C27 | H272 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C13 | O14 | 108.7° | 108.7° |
C12 | C13 | C19 | 118.4° | 119.9° |
C13 | C12 | C11 | 121.4° | 119.8° |
C13 | C12 | O18 | 108.3° | 108.7° |
O14 | C13 | C19 | 132.9° | 131.5° |
C13 | O14 | C15 | 107.1° | 105.5° |
C13 | C19 | C21 | 121.7° | 120.1° |
C13 | C19 | CL1 | 118.7° | 120.0° |
C17 | C15 | O14 | 113.2° | 110.6° |
C17 | C15 | C16 | 110.0° | 110.6° |
C17 | C15 | O18 | 108.1° | 110.6° |
C15 | C17 | H171 | 109.5° | 109.5° |
C15 | C17 | H172 | 109.5° | 109.5° |
C15 | C17 | H173 | 109.5° | 109.5° |
O14 | C15 | C16 | 110.6° | 110.5° |
O14 | C15 | O18 | 107.1° | 103.7° |
C16 | C15 | O18 | 107.7° | 110.8° |
C15 | C16 | H161 | 109.5° | 109.5° |
C15 | C16 | H162 | 109.4° | 109.4° |
C15 | C16 | H163 | 109.5° | 109.4° |
C15 | O18 | C12 | 108.1° | 105.5° |
C22 | C21 | C19 | 119.1° | 120.1° |
C21 | C22 | C11 | 120.6° | 120.1° |
C21 | C22 | CL2 | 115.1° | 120.0° |
C22 | C21 | H211 | 120.5° | 119.9° |
C21 | C19 | CL1 | 119.6° | 119.9° |
C19 | C21 | H211 | 120.4° | 120.0° |
C11 | C22 | CL2 | 124.2° | 119.9° |
C22 | C11 | O10 | 124.9° | 120.1° |
C22 | C11 | C12 | 118.8° | 119.9° |
C04 | C26 | C25 | 107.5° | 109.3° |
C26 | C04 | N03 | 107.5° | 109.5° |
C26 | C04 | C05 | 113.9° | 109.5° |
C04 | C26 | H261 | 110.0° | 109.5° |
C04 | C26 | H262 | 109.9° | 109.5° |
C26 | C04 | H041 | 106.8° | 109.5° |
C26 | C25 | N07 | 107.0° | 108.8° |
C25 | C26 | H261 | 110.0° | 109.5° |
C25 | C26 | H262 | 110.0° | 109.5° |
C26 | C25 | H251 | 110.1° | 109.5° |
C26 | C25 | H252 | 110.1° | 109.6° |
C28 | C27 | S02 | 117.1° | 109.5° |
C27 | C28 | H282 | 109.5° | 109.5° |
C27 | C28 | H283 | 109.5° | 109.4° |
C27 | C28 | H1 | 109.5° | 109.5° |
C28 | C27 | H271 | 107.5° | 109.5° |
C28 | C27 | H272 | 107.5° | 109.4° |
O01 | S02 | N03 | 111.3° | 104.3° |
O01 | S02 | C27 | 110.2° | 110.5° |
O01 | S02 | O29 | 104.2° | 121.0° |
N03 | S02 | C27 | 111.9° | 104.5° |
N03 | S02 | O29 | 108.9° | 104.3° |
S02 | N03 | C04 | 110.8° | 120.0° |
S02 | N03 | H031 | 109.2° | 120.0° |
C27 | S02 | O29 | 110.1° | 110.5° |
S02 | C27 | H271 | 107.5° | 109.5° |
S02 | C27 | H272 | 107.5° | 109.5° |
N03 | C04 | C05 | 114.5° | 109.4° |
C04 | N03 | H031 | 109.2° | 120.0° |
N03 | C04 | H041 | 107.1° | 109.4° |
C04 | C05 | C06 | 117.0° | 109.3° |
C05 | C04 | H041 | 106.6° | 109.5° |
C04 | C05 | H051 | 107.5° | 109.5° |
C04 | C05 | H052 | 107.5° | 109.5° |
C05 | C06 | N07 | 114.7° | 108.8° |
C06 | C05 | H051 | 107.6° | 109.5° |
C06 | C05 | H052 | 107.5° | 109.5° |
C05 | C06 | H061 | 108.2° | 109.5° |
C05 | C06 | H062 | 108.2° | 109.6° |
C06 | N07 | C08 | 122.9° | 120.6° |
C06 | N07 | C25 | 113.9° | 118.7° |
N07 | C06 | H061 | 108.1° | 109.6° |
N07 | C06 | H062 | 108.1° | 109.6° |
C08 | N07 | C25 | 123.2° | 120.6° |
N07 | C08 | C09 | 119.5° | 120.0° |
N07 | C08 | O24 | 120.7° | 120.0° |
N07 | C25 | H251 | 110.1° | 109.6° |
N07 | C25 | H252 | 110.1° | 109.6° |
C09 | C08 | O24 | 119.8° | 120.0° |
C08 | C09 | O10 | 112.3° | 109.5° |
C08 | C09 | H091 | 108.8° | 109.5° |
C08 | C09 | H092 | 108.8° | 109.4° |
C09 | O10 | C11 | 119.7° | 117.0° |
O10 | C09 | H091 | 108.7° | 109.5° |
O10 | C09 | H092 | 108.7° | 109.5° |
O10 | C11 | C12 | 116.4° | 120.0° |
C11 | C12 | O18 | 130.2° | 131.5° |
H171 | C17 | H172 | 109.5° | 109.4° |
H171 | C17 | H173 | 109.4° | 109.5° |
H172 | C17 | H173 | 109.5° | 109.5° |
H261 | C26 | H262 | 109.5° | 109.5° |
H282 | C28 | H283 | 109.5° | 109.4° |
H282 | C28 | H1 | 109.4° | 109.5° |
H283 | C28 | H1 | 109.4° | 109.5° |
H051 | C05 | H052 | 109.5° | 109.5° |
H061 | C06 | H062 | 109.5° | 109.7° |
H091 | C09 | H092 | 109.5° | 109.5° |
H161 | C16 | H162 | 109.5° | 109.5° |
H161 | C16 | H163 | 109.5° | 109.5° |
H162 | C16 | H163 | 109.5° | 109.4° |
H251 | C25 | H252 | 109.4° | 109.7° |
H271 | C27 | H272 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C13 | O14 | C19 | 179.4° | 179.7° |
C12 | C13 | O14 | C15 | 5.1° | 17.3° |
C13 | C12 | O18 | C15 | 4.7° | 17.3° |
C12 | C13 | C19 | C21 | 0.3° | 0.1° |
C13 | C12 | C11 | C22 | 0.2° | 0.4° |
C13 | C12 | C11 | O10 | 179.8° | 180.0° |
C13 | C12 | C11 | O18 | 179.8° | 179.9° |
C12 | C13 | C19 | CL1 | 179.0° | 180.0° |
C13 | O14 | C15 | C17 | 111.2° | 145.6° |
C13 | O14 | C15 | C16 | 124.9° | 91.6° |
C13 | O14 | C15 | O18 | 7.9° | 27.1° |
O14 | C13 | C19 | C21 | 179.7° | 179.7° |
O14 | C13 | C12 | C11 | 179.9° | 180.0° |
O14 | C13 | C12 | O18 | 0.3° | 0.0° |
O14 | C13 | C19 | CL1 | 0.4° | 0.4° |
C19 | C13 | O14 | C15 | 175.5° | 163.1° |
C13 | C19 | C21 | C22 | 0.2° | 0.1° |
C13 | C19 | C21 | CL1 | 179.3° | 179.9° |
C19 | C13 | C12 | C11 | 0.4° | 0.2° |
C19 | C13 | C12 | O18 | 179.8° | 179.7° |
C13 | C19 | C21 | H211 | 179.8° | 179.8° |
C17 | C15 | O14 | C16 | 123.9° | 122.8° |
C17 | C15 | O14 | O18 | 119.1° | 118.5° |
C17 | C15 | C16 | O18 | 117.6° | 122.9° |
C17 | C15 | O18 | C12 | 114.5° | 145.7° |
C15 | C17 | H171 | H172 | 120.0° | 119.9° |
C15 | C17 | H171 | H173 | 120.0° | 120.0° |
C15 | C17 | H172 | H173 | 120.0° | 120.1° |
C17 | C15 | C16 | H161 | 180.0° | 60.0° |
C17 | C15 | C16 | H162 | 60.0° | 180.0° |
C17 | C15 | C16 | H163 | 60.0° | 60.1° |
O14 | C15 | C16 | O18 | 116.7° | 114.3° |
O14 | C15 | O18 | C12 | 7.8° | 27.1° |
O14 | C15 | C17 | H171 | 180.0° | 60.7° |
O14 | C15 | C17 | H172 | 60.0° | 179.3° |
O14 | C15 | C17 | H173 | 60.0° | 59.3° |
O14 | C15 | C16 | H161 | 54.3° | 62.8° |
O14 | C15 | C16 | H162 | 174.3° | 57.3° |
O14 | C15 | C16 | H163 | 65.7° | 177.2° |
C16 | C15 | O18 | C12 | 126.7° | 91.5° |
C16 | C15 | C17 | H171 | 55.8° | 62.0° |
C16 | C15 | C17 | H172 | 175.8° | 57.9° |
C16 | C15 | C17 | H173 | 64.2° | 178.0° |
C15 | C16 | H161 | H162 | 120.0° | 120.0° |
C15 | C16 | H161 | H163 | 120.0° | 120.0° |
C15 | C16 | H162 | H163 | 120.0° | 119.9° |
C15 | O18 | C12 | C11 | 175.1° | 162.8° |
O18 | C15 | C17 | H171 | 61.5° | 175.0° |
O18 | C15 | C17 | H172 | 58.5° | 65.1° |
O18 | C15 | C17 | H173 | 178.5° | 55.0° |
O18 | C15 | C16 | H161 | 62.4° | 177.1° |
O18 | C15 | C16 | H162 | 57.6° | 57.1° |
O18 | C15 | C16 | H163 | 177.6° | 62.8° |
C22 | C21 | C19 | H211 | 180.0° | 179.8° |
C21 | C22 | C11 | CL2 | 179.9° | 179.8° |
C21 | C22 | C11 | O10 | 179.6° | 180.0° |
C21 | C22 | C11 | C12 | 0.1° | 0.4° |
C22 | C21 | C19 | CL1 | 179.1° | 180.0° |
C19 | C21 | C22 | C11 | 0.0° | 0.2° |
C19 | C21 | C22 | CL2 | 179.9° | 180.0° |
C22 | C11 | O10 | C09 | 139.1° | 90.0° |
C22 | C11 | O10 | C12 | 179.6° | 179.6° |
C22 | C11 | C12 | O18 | 180.0° | 179.5° |
C11 | C22 | C21 | H211 | 180.0° | 180.0° |
CL2 | C22 | C11 | O10 | 0.3° | 0.3° |
CL2 | C22 | C11 | C12 | 179.8° | 179.8° |
CL2 | C22 | C21 | H211 | 0.1° | 0.2° |
C04 | C26 | C25 | H261 | 119.7° | 120.0° |
C04 | C26 | C25 | H262 | 119.7° | 119.9° |
C26 | C04 | N03 | S02 | 146.8° | 145.0° |
C26 | C04 | N03 | C05 | 127.6° | 120.1° |
C26 | C04 | N03 | H041 | 114.5° | 119.9° |
C26 | C04 | C05 | H041 | 117.6° | 120.0° |
C26 | C04 | C05 | C06 | 14.6° | 61.4° |
C04 | C26 | C25 | N07 | 74.1° | 54.7° |
C04 | C26 | H261 | H262 | 120.9° | 120.1° |
C26 | C04 | N03 | H031 | 93.0° | 35.0° |
C26 | C04 | C05 | H051 | 106.5° | 178.6° |
C26 | C04 | C05 | H052 | 135.6° | 58.6° |
C04 | C26 | C25 | H251 | 166.2° | 174.5° |
C04 | C26 | C25 | H252 | 45.5° | 65.2° |
C25 | C26 | C04 | N03 | 164.0° | 178.6° |
C25 | C26 | C04 | C05 | 36.1° | 61.4° |
C26 | C25 | N07 | C06 | 58.7° | 53.6° |
C26 | C25 | N07 | C08 | 119.5° | 126.4° |
C26 | C25 | N07 | H251 | 119.6° | 119.7° |
C26 | C25 | N07 | H252 | 119.6° | 119.8° |
C25 | C26 | H261 | H262 | 120.9° | 120.1° |
C25 | C26 | C04 | H041 | 81.4° | 58.7° |
C26 | C25 | H251 | H252 | 121.1° | 120.3° |
C28 | C27 | S02 | O01 | 171.8° | 68.4° |
C28 | C27 | S02 | N03 | 63.8° | 180.0° |
C28 | C27 | S02 | H271 | 121.1° | 120.0° |
C28 | C27 | S02 | H272 | 121.1° | 120.0° |
C28 | C27 | S02 | O29 | 57.5° | 68.4° |
C27 | C28 | H282 | H283 | 120.0° | 119.9° |
C27 | C28 | H282 | H1 | 120.0° | 120.0° |
C27 | C28 | H283 | H1 | 120.0° | 120.0° |
C28 | C27 | H271 | H272 | 116.5° | 119.9° |
O01 | S02 | N03 | C27 | 123.8° | 116.1° |
O01 | S02 | N03 | O29 | 114.3° | 127.9° |
O01 | S02 | C27 | O29 | 114.3° | 136.8° |
O01 | S02 | N03 | C04 | 70.6° | 178.9° |
O01 | S02 | N03 | H031 | 49.6° | 1.1° |
O01 | S02 | C27 | H271 | 67.1° | 51.6° |
O01 | S02 | C27 | H272 | 50.7° | 171.6° |
N03 | S02 | C27 | O29 | 121.2° | 111.6° |
S02 | N03 | C04 | H031 | 120.2° | 180.0° |
S02 | N03 | C04 | C05 | 85.6° | 94.9° |
S02 | N03 | C04 | H041 | 32.4° | 25.0° |
N03 | S02 | C27 | H271 | 57.4° | 60.0° |
N03 | S02 | C27 | H272 | 175.1° | 60.0° |
C27 | S02 | N03 | C04 | 53.1° | 65.0° |
S02 | C27 | C28 | H282 | 180.0° | 180.0° |
S02 | C27 | C28 | H283 | 60.0° | 60.0° |
S02 | C27 | C28 | H1 | 60.0° | 60.0° |
C27 | S02 | N03 | H031 | 173.3° | 115.0° |
S02 | C27 | H271 | H272 | 116.5° | 120.1° |
O29 | S02 | N03 | C04 | 175.1° | 51.1° |
O29 | S02 | N03 | H031 | 64.7° | 128.9° |
O29 | S02 | C27 | H271 | 178.6° | 171.7° |
O29 | S02 | C27 | H272 | 63.6° | 51.6° |
N03 | C04 | C05 | H041 | 118.2° | 119.9° |
N03 | C04 | C05 | C06 | 109.7° | 178.6° |
N03 | C04 | C26 | H261 | 44.3° | 61.5° |
N03 | C04 | C26 | H262 | 76.3° | 58.7° |
N03 | C04 | C05 | H051 | 129.2° | 58.6° |
N03 | C04 | C05 | H052 | 11.4° | 61.5° |
C04 | C05 | C06 | H051 | 121.1° | 120.0° |
C04 | C05 | C06 | H052 | 121.1° | 119.9° |
C04 | C05 | C06 | N07 | 30.7° | 54.6° |
C05 | C04 | C26 | H261 | 83.7° | 58.5° |
C05 | C04 | C26 | H262 | 155.8° | 178.7° |
C05 | C04 | N03 | H031 | 34.6° | 85.1° |
C04 | C05 | H051 | H052 | 116.6° | 120.1° |
C04 | C05 | C06 | H061 | 151.5° | 65.1° |
C04 | C05 | C06 | H062 | 90.0° | 174.5° |
C05 | C06 | N07 | H061 | 120.8° | 119.7° |
C05 | C06 | N07 | H062 | 120.8° | 119.8° |
C05 | C06 | N07 | C08 | 171.8° | 126.4° |
C05 | C06 | N07 | C25 | 6.3° | 53.6° |
C06 | C05 | C04 | H041 | 132.1° | 58.7° |
C06 | C05 | H051 | H052 | 116.6° | 120.1° |
C05 | C06 | H061 | H062 | 117.7° | 120.3° |
C06 | N07 | C08 | C25 | 178.0° | 180.0° |
C06 | N07 | C08 | C09 | 176.5° | 179.9° |
C06 | N07 | C08 | O24 | 0.8° | 0.1° |
N07 | C06 | C05 | H051 | 90.4° | 174.6° |
N07 | C06 | C05 | H052 | 151.8° | 65.3° |
N07 | C06 | H061 | H062 | 117.6° | 120.4° |
C06 | N07 | C25 | H251 | 178.3° | 173.4° |
C06 | N07 | C25 | H252 | 61.0° | 66.2° |
N07 | C08 | C09 | O24 | 177.3° | 179.9° |
N07 | C08 | C09 | O10 | 86.2° | 180.0° |
C08 | N07 | C06 | H061 | 67.4° | 113.8° |
C08 | N07 | C06 | H062 | 51.0° | 6.6° |
N07 | C08 | C09 | H091 | 34.2° | 59.9° |
N07 | C08 | C09 | H092 | 153.4° | 60.0° |
C08 | N07 | C25 | H251 | 0.2° | 6.7° |
C08 | N07 | C25 | H252 | 120.9° | 113.8° |
C25 | N07 | C08 | C09 | 1.5° | 0.1° |
C25 | N07 | C08 | O24 | 178.8° | 180.0° |
N07 | C25 | C26 | H261 | 45.6° | 65.3° |
N07 | C25 | C26 | H262 | 166.2° | 174.6° |
C25 | N07 | C06 | H061 | 114.4° | 66.1° |
C25 | N07 | C06 | H062 | 127.1° | 173.4° |
N07 | C25 | H251 | H252 | 121.1° | 120.4° |
C08 | C09 | O10 | H091 | 120.4° | 120.0° |
C08 | C09 | O10 | H092 | 120.5° | 119.9° |
C08 | C09 | O10 | C11 | 58.0° | 179.9° |
C08 | C09 | H091 | H092 | 118.7° | 119.9° |
O24 | C08 | C09 | O10 | 91.1° | 0.1° |
O24 | C08 | C09 | H091 | 148.5° | 120.0° |
O24 | C08 | C09 | H092 | 29.3° | 120.1° |
C09 | O10 | C11 | C12 | 41.4° | 89.6° |
O10 | C09 | H091 | H092 | 118.7° | 120.1° |
O10 | C11 | C12 | O18 | 0.4° | 0.1° |
C11 | O10 | C09 | H091 | 178.4° | 60.0° |
C11 | O10 | C09 | H092 | 62.5° | 60.0° |
CL1 | C19 | C21 | H211 | 0.9° | 0.3° |
H171 | C17 | H172 | H173 | 120.0° | 120.0° |
H261 | C26 | C04 | H041 | 158.9° | 178.6° |
H261 | C26 | C25 | H251 | 74.0° | 54.5° |
H261 | C26 | C25 | H252 | 165.2° | 174.9° |
H262 | C26 | C04 | H041 | 38.3° | 61.3° |
H262 | C26 | C25 | H251 | 46.6° | 65.6° |
H262 | C26 | C25 | H252 | 74.2° | 54.8° |
H282 | C28 | H283 | H1 | 120.0° | 120.0° |
H282 | C28 | C27 | H271 | 58.9° | 59.9° |
H282 | C28 | C27 | H272 | 58.9° | 60.0° |
H283 | C28 | C27 | H271 | 61.1° | 60.0° |
H283 | C28 | C27 | H272 | 178.9° | 179.9° |
H1 | C28 | C27 | H271 | 178.9° | 180.0° |
H1 | C28 | C27 | H272 | 61.1° | 60.0° |
H031 | N03 | C04 | H041 | 152.6° | 154.9° |
H041 | C04 | C05 | H051 | 11.0° | 61.3° |
H041 | C04 | C05 | H052 | 106.8° | 178.6° |
H051 | C05 | C06 | H061 | 30.4° | 54.8° |
H051 | C05 | C06 | H062 | 148.9° | 65.6° |
H052 | C05 | C06 | H061 | 87.5° | 174.9° |
H052 | C05 | C06 | H062 | 31.0° | 54.5° |
H161 | C16 | H162 | H163 | 120.0° | 120.0° |