82E
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C24 | O23 | sing | 1.43Å | 1.44Å | |
O23 | C20 | sing | 1.36Å | 1.38Å | |
C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
C18 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
C22 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
C17 | N15 | sing | 1.40Å | 1.36Å | |
N15 | C16 | sing | 1.36Å | 1.35Å | Aromatic |
N15 | N14 | sing | 1.40Å | 1.40Å | Aromatic |
C16 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
N14 | N13 | doub | 1.29Å | 1.41Å | Aromatic |
C12 | N13 | sing | 1.34Å | 1.35Å | Aromatic |
C12 | C10 | sing | 1.48Å | 1.49Å | |
C10 | C9 | doub | 1.35Å | 1.40Å | Aromatic |
C10 | S11 | sing | 1.76Å | 1.72Å | Aromatic |
C9 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
S11 | C7 | sing | 1.76Å | 1.72Å | Aromatic |
O6 | S2 | doub | 1.42Å | 1.41Å | |
C8 | C7 | doub | 1.34Å | 1.41Å | Aromatic |
C7 | S2 | sing | 1.76Å | 1.66Å | |
S2 | O5 | doub | 1.42Å | 1.45Å | |
S2 | N1 | sing | 1.66Å | 1.60Å | |
N1 | H1N1 | sing | 0.97Å | 1.00Å | |
N1 | H2N1 | sing | 0.97Å | 1.00Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C24 | H124 | sing | 1.09Å | 1.10Å | |
C24 | H224 | sing | 1.09Å | 1.10Å | |
C24 | H324 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C24 | O23 | C20 | 124.8° | 117.0° |
O23 | C24 | H124 | 109.5° | 109.5° |
O23 | C24 | H224 | 109.4° | 109.5° |
O23 | C24 | H324 | 109.5° | 109.5° |
O23 | C20 | C19 | 123.7° | 120.0° |
O23 | C20 | C21 | 118.7° | 120.0° |
C19 | C20 | C21 | 117.6° | 120.0° |
C20 | C19 | C18 | 120.6° | 120.0° |
C20 | C19 | H19 | 119.7° | 120.0° |
C20 | C21 | C22 | 120.7° | 120.0° |
C20 | C21 | H21 | 119.6° | 120.0° |
C19 | C18 | C17 | 123.5° | 120.0° |
C19 | C18 | H18 | 118.3° | 120.0° |
C18 | C19 | H19 | 119.7° | 120.0° |
C21 | C22 | C17 | 123.9° | 120.0° |
C22 | C21 | H21 | 119.6° | 120.0° |
C21 | C22 | H22 | 118.1° | 120.0° |
C18 | C17 | C22 | 113.7° | 120.0° |
C18 | C17 | N15 | 124.3° | 120.0° |
C17 | C18 | H18 | 118.2° | 120.0° |
C22 | C17 | N15 | 122.0° | 120.0° |
C17 | C22 | H22 | 118.0° | 120.0° |
C17 | N15 | C16 | 126.3° | 126.8° |
C17 | N15 | N14 | 121.5° | 126.8° |
C16 | N15 | N14 | 112.1° | 106.5° |
N15 | C16 | C12 | 103.3° | 106.7° |
N15 | C16 | H16 | 128.3° | 126.7° |
N15 | N14 | N13 | 105.5° | 108.4° |
C16 | C12 | N13 | 113.4° | 108.6° |
C16 | C12 | C10 | 121.4° | 125.7° |
C12 | C16 | H16 | 128.4° | 126.7° |
N14 | N13 | C12 | 105.2° | 109.8° |
N13 | C12 | C10 | 124.0° | 125.7° |
C12 | C10 | C9 | 126.7° | 125.3° |
C12 | C10 | S11 | 119.6° | 125.2° |
C9 | C10 | S11 | 113.2° | 109.5° |
C10 | C9 | C8 | 111.4° | 114.7° |
C10 | C9 | H9 | 124.3° | 122.6° |
C10 | S11 | C7 | 90.9° | 91.0° |
C9 | C8 | C7 | 111.9° | 115.0° |
C9 | C8 | H8 | 124.1° | 122.4° |
C8 | C9 | H9 | 124.3° | 122.7° |
S11 | C7 | C8 | 112.6° | 109.8° |
S11 | C7 | S2 | 122.3° | 125.1° |
O6 | S2 | C7 | 108.3° | 106.4° |
O6 | S2 | O5 | 108.8° | 123.2° |
O6 | S2 | N1 | 101.9° | 106.4° |
C8 | C7 | S2 | 125.1° | 125.1° |
C7 | C8 | H8 | 124.1° | 122.5° |
C7 | S2 | O5 | 111.0° | 106.4° |
C7 | S2 | N1 | 111.8° | 107.2° |
O5 | S2 | N1 | 114.5° | 106.4° |
S2 | N1 | H1N1 | 109.5° | 120.0° |
S2 | N1 | H2N1 | 109.4° | 120.1° |
H1N1 | N1 | H2N1 | 109.5° | 119.9° |
H124 | C24 | H224 | 109.5° | 109.5° |
H124 | C24 | H324 | 109.5° | 109.4° |
H224 | C24 | H324 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C24 | O23 | C20 | C19 | 9.9° | 180.0° |
C24 | O23 | C20 | C21 | 170.3° | 0.1° |
O23 | C24 | H124 | H224 | 120.0° | 120.0° |
O23 | C24 | H124 | H324 | 120.0° | 120.0° |
O23 | C24 | H224 | H324 | 120.0° | 120.0° |
O23 | C20 | C19 | C21 | 179.8° | 180.0° |
O23 | C20 | C19 | C18 | 179.3° | 180.0° |
O23 | C20 | C21 | C22 | 179.7° | 179.8° |
O23 | C20 | C19 | H19 | 0.7° | 0.0° |
O23 | C20 | C21 | H21 | 0.3° | 0.0° |
C20 | O23 | C24 | H124 | 180.0° | 60.0° |
C20 | O23 | C24 | H224 | 60.0° | 180.0° |
C20 | O23 | C24 | H324 | 60.0° | 59.9° |
C20 | C19 | C18 | H19 | 180.0° | 180.0° |
C19 | C20 | C21 | C22 | 0.5° | 0.3° |
C20 | C19 | C18 | C17 | 1.0° | 0.0° |
C20 | C19 | C18 | H18 | 179.0° | 180.0° |
C19 | C20 | C21 | H21 | 179.5° | 180.0° |
C21 | C20 | C19 | C18 | 0.8° | 0.0° |
C20 | C21 | C22 | H21 | 180.0° | 179.7° |
C20 | C21 | C22 | C17 | 0.2° | 0.5° |
C21 | C20 | C19 | H19 | 179.1° | 180.0° |
C20 | C21 | C22 | H22 | 179.8° | 180.0° |
C19 | C18 | C17 | H18 | 180.0° | 179.9° |
C19 | C18 | C17 | C22 | 0.7° | 0.3° |
C19 | C18 | C17 | N15 | 179.8° | 180.0° |
C21 | C22 | C17 | C18 | 0.3° | 0.5° |
C21 | C22 | C17 | H22 | 180.0° | 179.5° |
C21 | C22 | C17 | N15 | 179.8° | 179.8° |
C18 | C17 | C22 | N15 | 179.5° | 179.7° |
C18 | C17 | N15 | C16 | 5.5° | 180.0° |
C18 | C17 | N15 | N14 | 174.0° | 0.4° |
C17 | C18 | C19 | H19 | 179.0° | 180.0° |
C18 | C17 | C22 | H22 | 179.7° | 180.0° |
C22 | C17 | N15 | C16 | 175.0° | 0.3° |
C22 | C17 | N15 | N14 | 5.5° | 179.3° |
C22 | C17 | C18 | H18 | 179.3° | 179.8° |
C17 | C22 | C21 | H21 | 179.7° | 179.7° |
C17 | N15 | C16 | N14 | 179.6° | 179.7° |
C17 | N15 | C16 | C12 | 176.9° | 180.0° |
C17 | N15 | N14 | N13 | 179.8° | 179.9° |
C17 | N15 | C16 | H16 | 3.1° | 0.3° |
N15 | C17 | C18 | H18 | 0.2° | 0.1° |
N15 | C17 | C22 | H22 | 0.2° | 0.3° |
N15 | C16 | C12 | H16 | 180.0° | 179.7° |
C16 | N15 | N14 | N13 | 0.2° | 0.2° |
N15 | C16 | C12 | N13 | 6.0° | 0.4° |
N15 | C16 | C12 | C10 | 174.2° | 179.9° |
N14 | N15 | C16 | C12 | 3.6° | 0.3° |
N15 | N14 | N13 | C12 | 3.4° | 0.0° |
N14 | N15 | C16 | H16 | 176.4° | 180.0° |
C16 | C12 | N13 | N14 | 6.0° | 0.2° |
C16 | C12 | N13 | C10 | 167.9° | 179.8° |
C16 | C12 | C10 | C9 | 28.6° | 179.7° |
C16 | C12 | C10 | S11 | 142.8° | 0.1° |
N14 | N13 | C12 | C10 | 173.8° | 180.0° |
N13 | C12 | C10 | C9 | 164.5° | 0.0° |
N13 | C12 | C10 | S11 | 24.1° | 179.7° |
N13 | C12 | C16 | H16 | 174.0° | 179.9° |
C12 | C10 | C9 | S11 | 171.8° | 179.7° |
C12 | C10 | C9 | C8 | 174.0° | 180.0° |
C12 | C10 | S11 | C7 | 173.5° | 180.0° |
C12 | C10 | C9 | H9 | 6.1° | 0.0° |
C10 | C12 | C16 | H16 | 5.8° | 0.2° |
C10 | C9 | C8 | H9 | 180.0° | 180.0° |
C9 | C10 | S11 | C7 | 1.0° | 0.3° |
C10 | C9 | C8 | C7 | 2.4° | 0.0° |
C10 | C9 | C8 | H8 | 177.6° | 179.9° |
S11 | C10 | C9 | C8 | 2.1° | 0.3° |
C10 | S11 | C7 | C8 | 0.4° | 0.3° |
C10 | S11 | C7 | S2 | 178.8° | 179.9° |
S11 | C10 | C9 | H9 | 177.9° | 179.7° |
C9 | C8 | C7 | S11 | 1.7° | 0.3° |
C9 | C8 | C7 | H8 | 180.0° | 179.9° |
C9 | C8 | C7 | S2 | 177.5° | 180.0° |
S11 | C7 | S2 | O6 | 103.1° | 23.2° |
S11 | C7 | C8 | S2 | 179.2° | 179.8° |
S11 | C7 | S2 | O5 | 16.3° | 156.1° |
S11 | C7 | S2 | N1 | 145.5° | 90.3° |
S11 | C7 | C8 | H8 | 178.3° | 179.8° |
O6 | S2 | C7 | C8 | 76.0° | 156.5° |
O6 | S2 | C7 | O5 | 119.4° | 132.9° |
O6 | S2 | C7 | N1 | 111.5° | 113.5° |
O6 | S2 | O5 | N1 | 113.2° | 123.0° |
O6 | S2 | N1 | H1N1 | 180.0° | 126.5° |
O6 | S2 | N1 | H2N1 | 60.0° | 53.8° |
C8 | C7 | S2 | O5 | 164.6° | 23.6° |
C8 | C7 | S2 | N1 | 35.4° | 90.0° |
C7 | C8 | C9 | H9 | 177.6° | 180.0° |
C7 | S2 | O5 | N1 | 127.7° | 114.1° |
C7 | S2 | N1 | H1N1 | 64.6° | 120.0° |
C7 | S2 | N1 | H2N1 | 55.4° | 59.7° |
S2 | C7 | C8 | H8 | 2.5° | 0.0° |
O5 | S2 | N1 | H1N1 | 62.7° | 6.5° |
O5 | S2 | N1 | H2N1 | 177.2° | 173.3° |
S2 | N1 | H1N1 | H2N1 | 120.0° | 179.8° |
H8 | C8 | C9 | H9 | 2.4° | 0.1° |
H18 | C18 | C19 | H19 | 1.0° | 0.1° |
H21 | C21 | C22 | H22 | 0.3° | 0.2° |
H124 | C24 | H224 | H324 | 120.0° | 120.0° |