5SC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O26 | N15 | sing | 1.42Å | 1.32Å | |
N15 | C16 | doub | 1.32Å | 1.46Å | Aromatic |
N15 | C14 | sing | 1.32Å | 1.46Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
C14 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
C17 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
C13 | C18 | sing | 1.39Å | 1.44Å | Aromatic |
C13 | C12 | sing | 1.51Å | 1.53Å | |
N04 | C05 | doub | 1.31Å | 1.32Å | Aromatic |
N04 | N03 | sing | 1.40Å | 1.37Å | Aromatic |
N10 | C12 | sing | 1.47Å | 1.50Å | |
N10 | C09 | sing | 1.38Å | 1.37Å | |
C05 | C01 | sing | 1.39Å | 1.42Å | Aromatic |
N03 | C09 | sing | 1.37Å | 1.34Å | Aromatic |
N03 | C02 | sing | 1.37Å | 1.33Å | Aromatic |
C09 | C08 | doub | 1.37Å | 1.37Å | Aromatic |
C01 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
C01 | BR24 | sing | 1.89Å | 1.88Å | |
C02 | N06 | sing | 1.34Å | 1.38Å | Aromatic |
C08 | C07 | sing | 1.41Å | 1.41Å | Aromatic |
C07 | N06 | doub | 1.32Å | 1.31Å | Aromatic |
C07 | C11 | sing | 1.48Å | 1.46Å | Aromatic |
C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
C23 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
C19 | C25 | sing | 1.51Å | 1.52Å | |
C05 | H05 | sing | 1.08Å | 1.08Å | |
C08 | H08 | sing | 1.08Å | 1.08Å | |
N10 | HN10 | sing | 0.97Å | 1.00Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C25 | H251 | sing | 1.09Å | 1.10Å | |
C25 | H252 | sing | 1.09Å | 1.10Å | |
C25 | H253 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O26 | N15 | C16 | 122.5° | 119.2° |
O26 | N15 | C14 | 121.8° | 119.1° |
C16 | N15 | C14 | 115.6° | 121.7° |
N15 | C16 | C17 | 121.7° | 120.8° |
N15 | C16 | H16 | 119.2° | 119.6° |
N15 | C14 | C13 | 123.6° | 120.8° |
N15 | C14 | H14 | 118.2° | 119.6° |
C16 | C17 | C18 | 120.1° | 119.2° |
C17 | C16 | H16 | 119.1° | 119.6° |
C16 | C17 | H17 | 119.9° | 120.4° |
C14 | C13 | C18 | 118.0° | 119.2° |
C14 | C13 | C12 | 121.7° | 120.4° |
C13 | C14 | H14 | 118.2° | 119.6° |
C17 | C18 | C13 | 121.0° | 118.5° |
C18 | C17 | H17 | 119.9° | 120.4° |
C17 | C18 | H18 | 119.5° | 120.8° |
C18 | C13 | C12 | 120.4° | 120.4° |
C13 | C18 | H18 | 119.5° | 120.7° |
C13 | C12 | N10 | 110.0° | 109.5° |
C13 | C12 | H121 | 109.3° | 109.5° |
C13 | C12 | H122 | 109.2° | 109.5° |
C05 | N04 | N03 | 105.1° | 108.9° |
N04 | C05 | C01 | 110.1° | 109.0° |
N04 | C05 | H05 | 125.0° | 125.5° |
N04 | N03 | C09 | 125.2° | 132.4° |
N04 | N03 | C02 | 112.6° | 107.7° |
C12 | N10 | C09 | 119.7° | 120.0° |
C12 | N10 | HN10 | 106.2° | 120.0° |
N10 | C12 | H121 | 109.3° | 109.5° |
N10 | C12 | H122 | 109.2° | 109.4° |
N10 | C09 | N03 | 116.5° | 120.5° |
N10 | C09 | C08 | 127.4° | 120.5° |
C09 | N10 | HN10 | 106.2° | 120.0° |
C05 | C01 | C02 | 105.9° | 107.6° |
C05 | C01 | BR24 | 126.6° | 126.2° |
C01 | C05 | H05 | 125.0° | 125.5° |
C09 | N03 | C02 | 121.7° | 119.9° |
N03 | C09 | C08 | 116.1° | 119.0° |
N03 | C02 | C01 | 106.3° | 106.8° |
N03 | C02 | N06 | 123.6° | 120.7° |
C09 | C08 | C07 | 120.6° | 119.3° |
C09 | C08 | H08 | 119.7° | 120.3° |
C02 | C01 | BR24 | 127.4° | 126.2° |
C01 | C02 | N06 | 130.1° | 132.5° |
C02 | N06 | C07 | 115.1° | 120.9° |
C08 | C07 | N06 | 122.5° | 120.1° |
C08 | C07 | C11 | 119.1° | 120.0° |
C07 | C08 | H08 | 119.7° | 120.3° |
N06 | C07 | C11 | 118.4° | 119.9° |
C07 | C11 | C23 | 118.3° | 120.1° |
C07 | C11 | C19 | 121.5° | 120.2° |
C22 | C23 | C11 | 120.0° | 119.8° |
C23 | C22 | C21 | 119.3° | 120.2° |
C23 | C22 | H22 | 120.3° | 119.8° |
C22 | C23 | H23 | 120.0° | 120.1° |
C23 | C11 | C19 | 120.2° | 119.7° |
C11 | C23 | H23 | 120.0° | 120.1° |
C22 | C21 | C20 | 121.4° | 120.3° |
C22 | C21 | H21 | 119.3° | 119.9° |
C21 | C22 | H22 | 120.3° | 120.0° |
C11 | C19 | C20 | 118.6° | 119.9° |
C11 | C19 | C25 | 122.4° | 120.0° |
C21 | C20 | C19 | 120.4° | 120.1° |
C21 | C20 | H20 | 119.8° | 120.0° |
C20 | C21 | H21 | 119.3° | 119.9° |
C20 | C19 | C25 | 119.0° | 120.1° |
C19 | C20 | H20 | 119.8° | 119.9° |
C19 | C25 | H251 | 109.5° | 109.5° |
C19 | C25 | H252 | 109.5° | 109.4° |
C19 | C25 | H253 | 109.5° | 109.5° |
H121 | C12 | H122 | 109.9° | 109.4° |
H251 | C25 | H252 | 109.4° | 109.4° |
H251 | C25 | H253 | 109.4° | 109.5° |
H252 | C25 | H253 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O26 | N15 | C16 | C14 | 177.0° | 179.9° |
O26 | N15 | C16 | C17 | 176.9° | 179.9° |
O26 | N15 | C14 | C13 | 176.6° | 179.9° |
O26 | N15 | C14 | H14 | 3.4° | 0.1° |
O26 | N15 | C16 | H16 | 3.1° | 0.0° |
N15 | C16 | C17 | H16 | 180.0° | 180.0° |
C16 | N15 | C14 | C13 | 0.5° | 0.0° |
N15 | C16 | C17 | C18 | 0.2° | 0.0° |
C16 | N15 | C14 | H14 | 179.6° | 180.0° |
N15 | C16 | C17 | H17 | 179.8° | 180.0° |
C14 | N15 | C16 | C17 | 0.1° | 0.0° |
N15 | C14 | C13 | H14 | 180.0° | 180.0° |
N15 | C14 | C13 | C18 | 0.9° | 0.0° |
N15 | C14 | C13 | C12 | 178.8° | 179.7° |
C14 | N15 | C16 | H16 | 179.9° | 179.9° |
C16 | C17 | C18 | H17 | 180.0° | 180.0° |
C16 | C17 | C18 | C13 | 0.6° | 0.0° |
C16 | C17 | C18 | H18 | 179.4° | 179.7° |
C14 | C13 | C18 | C17 | 0.9° | 0.0° |
C14 | C13 | C18 | C12 | 179.7° | 179.8° |
C14 | C13 | C12 | N10 | 46.3° | 89.7° |
C14 | C13 | C12 | H121 | 166.3° | 150.2° |
C14 | C13 | C12 | H122 | 73.5° | 30.2° |
C14 | C13 | C18 | H18 | 179.1° | 179.7° |
C17 | C18 | C13 | H18 | 180.0° | 179.7° |
C17 | C18 | C13 | C12 | 178.8° | 179.8° |
C18 | C17 | C16 | H16 | 179.8° | 180.0° |
C18 | C13 | C12 | N10 | 133.4° | 90.1° |
C18 | C13 | C12 | H121 | 13.4° | 30.0° |
C18 | C13 | C12 | H122 | 106.8° | 150.0° |
C18 | C13 | C14 | H14 | 179.2° | 180.0° |
C13 | C18 | C17 | H17 | 179.4° | 180.0° |
C13 | C12 | N10 | H121 | 120.0° | 120.1° |
C13 | C12 | N10 | H122 | 119.8° | 120.0° |
C13 | C12 | N10 | C09 | 106.1° | 180.0° |
C13 | C12 | N10 | HN10 | 133.9° | 0.1° |
C13 | C12 | H121 | H122 | 119.8° | 120.0° |
C12 | C13 | C14 | H14 | 1.2° | 0.2° |
C12 | C13 | C18 | H18 | 1.2° | 0.1° |
N04 | C05 | C01 | H05 | 180.0° | 179.6° |
C05 | N04 | N03 | C09 | 169.9° | 179.7° |
C05 | N04 | N03 | C02 | 1.6° | 0.3° |
N04 | C05 | C01 | C02 | 0.3° | 0.5° |
N04 | C05 | C01 | BR24 | 177.3° | 179.8° |
N04 | N03 | C09 | N10 | 0.9° | 0.1° |
N03 | N04 | C05 | C01 | 1.1° | 0.5° |
N04 | N03 | C09 | C02 | 170.8° | 180.0° |
N04 | N03 | C09 | C08 | 176.9° | 179.9° |
N04 | N03 | C02 | C01 | 1.4° | 0.0° |
N04 | N03 | C02 | N06 | 179.1° | 179.9° |
N03 | N04 | C05 | H05 | 178.9° | 180.0° |
C12 | N10 | C09 | HN10 | 120.0° | 179.9° |
C12 | N10 | C09 | N03 | 160.8° | 180.0° |
C12 | N10 | C09 | C08 | 16.7° | 0.1° |
N10 | C12 | H121 | H122 | 119.8° | 119.9° |
N10 | C09 | N03 | C08 | 177.8° | 180.0° |
N10 | C09 | N03 | C02 | 171.6° | 180.0° |
N10 | C09 | C08 | C07 | 177.2° | 179.9° |
N10 | C09 | C08 | H08 | 2.8° | 0.0° |
C09 | N10 | C12 | H121 | 13.9° | 59.9° |
C09 | N10 | C12 | H122 | 134.1° | 60.0° |
C05 | C01 | C02 | N03 | 0.7° | 0.3° |
C05 | C01 | C02 | BR24 | 177.0° | 179.7° |
C05 | C01 | C02 | N06 | 178.2° | 179.8° |
C09 | N03 | C02 | C01 | 170.4° | 180.0° |
C09 | N03 | C02 | N06 | 7.3° | 0.0° |
N03 | C09 | C08 | C07 | 0.3° | 0.1° |
N03 | C09 | C08 | H08 | 179.7° | 180.0° |
N03 | C09 | N10 | HN10 | 40.8° | 0.1° |
C02 | N03 | C09 | C08 | 6.1° | 0.0° |
N03 | C02 | C01 | N06 | 177.5° | 179.9° |
N03 | C02 | C01 | BR24 | 176.3° | 180.0° |
N03 | C02 | N06 | C07 | 1.9° | 0.0° |
C09 | C08 | C07 | H08 | 180.0° | 180.0° |
C09 | C08 | C07 | N06 | 5.1° | 0.1° |
C09 | C08 | C07 | C11 | 178.9° | 180.0° |
C08 | C09 | N10 | HN10 | 136.7° | 180.0° |
C01 | C02 | N06 | C07 | 175.3° | 180.0° |
C02 | C01 | C05 | H05 | 179.7° | 180.0° |
BR24 | C01 | C02 | N06 | 1.2° | 0.1° |
BR24 | C01 | C05 | H05 | 2.7° | 0.3° |
C02 | N06 | C07 | C08 | 4.1° | 0.1° |
C02 | N06 | C07 | C11 | 179.8° | 180.0° |
C08 | C07 | N06 | C11 | 176.1° | 180.0° |
C08 | C07 | C11 | C23 | 57.9° | 114.4° |
C08 | C07 | C11 | C19 | 121.4° | 65.2° |
N06 | C07 | C11 | C23 | 125.9° | 65.6° |
N06 | C07 | C11 | C19 | 54.8° | 114.8° |
N06 | C07 | C08 | H08 | 174.9° | 180.0° |
C07 | C11 | C23 | C22 | 179.9° | 179.8° |
C07 | C11 | C23 | C19 | 179.3° | 179.6° |
C07 | C11 | C19 | C20 | 179.5° | 179.9° |
C07 | C11 | C19 | C25 | 1.4° | 0.1° |
C11 | C07 | C08 | H08 | 1.1° | 0.0° |
C07 | C11 | C23 | H23 | 0.2° | 0.4° |
C22 | C23 | C11 | H23 | 180.0° | 179.4° |
C23 | C22 | C21 | H22 | 180.0° | 179.8° |
C22 | C23 | C11 | C19 | 0.5° | 0.6° |
C23 | C22 | C21 | C20 | 3.2° | 0.3° |
C23 | C22 | C21 | H21 | 176.8° | 179.8° |
C11 | C23 | C22 | C21 | 2.0° | 0.6° |
C23 | C11 | C19 | C20 | 0.2° | 0.3° |
C23 | C11 | C19 | C25 | 179.3° | 179.7° |
C11 | C23 | C22 | H22 | 178.0° | 179.7° |
C22 | C21 | C20 | H21 | 180.0° | 180.0° |
C22 | C21 | C20 | C19 | 2.9° | 0.0° |
C22 | C21 | C20 | H20 | 177.1° | 180.0° |
C21 | C22 | C23 | H23 | 178.0° | 180.0° |
C11 | C19 | C20 | C21 | 1.4° | 0.0° |
C11 | C19 | C20 | C25 | 179.1° | 179.9° |
C11 | C19 | C20 | H20 | 178.6° | 180.0° |
C19 | C11 | C23 | H23 | 179.5° | 180.0° |
C11 | C19 | C25 | H251 | 162.4° | 84.7° |
C11 | C19 | C25 | H252 | 42.4° | 155.3° |
C11 | C19 | C25 | H253 | 77.7° | 35.3° |
C21 | C20 | C19 | H20 | 180.0° | 180.0° |
C21 | C20 | C19 | C25 | 179.5° | 180.0° |
C20 | C21 | C22 | H22 | 176.7° | 179.9° |
C19 | C20 | C21 | H21 | 177.1° | 180.0° |
C20 | C19 | C25 | H251 | 18.5° | 95.3° |
C20 | C19 | C25 | H252 | 138.5° | 24.6° |
C20 | C19 | C25 | H253 | 101.4° | 144.6° |
C25 | C19 | C20 | H20 | 0.5° | 0.0° |
C19 | C25 | H251 | H252 | 120.0° | 119.9° |
C19 | C25 | H251 | H253 | 120.0° | 120.1° |
C19 | C25 | H252 | H253 | 120.0° | 120.1° |
HN10 | N10 | C12 | H121 | 106.1° | 120.0° |
HN10 | N10 | C12 | H122 | 14.1° | 120.1° |
H16 | C16 | C17 | H17 | 0.2° | 0.0° |
H17 | C17 | C18 | H18 | 0.6° | 0.3° |
H20 | C20 | C21 | H21 | 2.9° | 0.0° |
H21 | C21 | C22 | H22 | 3.2° | 0.0° |
H22 | C22 | C23 | H23 | 2.0° | 0.2° |
H251 | C25 | H252 | H253 | 120.0° | 120.0° |