6UX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F1 | C1 | sing | 1.40Å | 1.36Å | |
C1 | F2 | sing | 1.40Å | 1.38Å | |
C1 | F3 | sing | 1.40Å | 1.36Å | |
C1 | OH | sing | 1.43Å | 1.43Å | |
OH | CZ | sing | 1.36Å | 1.38Å | |
CZ | CE1 | doub | 1.39Å | 1.38Å | Aromatic |
CZ | CE2 | sing | 1.39Å | 1.39Å | Aromatic |
CE1 | CD1 | sing | 1.38Å | 1.37Å | Aromatic |
CD1 | CG | doub | 1.39Å | 1.39Å | Aromatic |
CG | CD2 | sing | 1.39Å | 1.38Å | Aromatic |
CG | N1 | sing | 1.40Å | 1.40Å | |
CD2 | CE2 | doub | 1.38Å | 1.38Å | Aromatic |
N1 | C8 | sing | 1.35Å | 1.39Å | |
C8 | O | doub | 1.22Å | 1.23Å | |
C8 | N | sing | 1.35Å | 1.39Å | |
N | CA | sing | 1.40Å | 1.49Å | |
CA | C10 | doub | 1.39Å | 1.37Å | Aromatic |
CA | C14 | sing | 1.39Å | 1.36Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
C12 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
C12 | N3 | sing | 1.40Å | 1.41Å | |
C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
N3 | C15 | sing | 1.47Å | 1.47Å | |
N3 | C16 | sing | 1.39Å | 1.42Å | |
C16 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
C16 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
N4 | C17 | sing | 1.32Å | 1.33Å | Aromatic |
C17 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
C17 | N6 | sing | 1.39Å | 1.41Å | |
N5 | C18 | sing | 1.33Å | 1.35Å | Aromatic |
C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
N6 | C20 | sing | 1.40Å | 1.41Å | |
C20 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
C20 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
C22 | S1 | sing | 1.76Å | 1.81Å | |
C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
S1 | O3 | doub | 1.42Å | 1.46Å | |
S1 | O4 | doub | 1.42Å | 1.46Å | |
S1 | N7 | sing | 1.66Å | 1.74Å | |
CE1 | H1 | sing | 1.08Å | 1.08Å | |
CD1 | H2 | sing | 1.08Å | 1.08Å | |
CD2 | H3 | sing | 1.08Å | 1.08Å | |
CE2 | H4 | sing | 1.08Å | 1.08Å | |
N1 | H5 | sing | 0.97Å | 1.00Å | |
N | H6 | sing | 0.97Å | 1.00Å | |
C10 | H7 | sing | 1.08Å | 1.08Å | |
C11 | H8 | sing | 1.08Å | 1.08Å | |
C13 | H9 | sing | 1.08Å | 1.08Å | |
C14 | H10 | sing | 1.08Å | 1.08Å | |
C15 | H11 | sing | 1.09Å | 1.10Å | |
C15 | H12 | sing | 1.09Å | 1.10Å | |
C15 | H13 | sing | 1.09Å | 1.10Å | |
C18 | H14 | sing | 1.08Å | 1.08Å | |
C19 | H15 | sing | 1.08Å | 1.08Å | |
N6 | H16 | sing | 0.97Å | 1.00Å | |
C21 | H17 | sing | 1.08Å | 1.08Å | |
C23 | H18 | sing | 1.08Å | 1.08Å | |
C24 | H19 | sing | 1.08Å | 1.08Å | |
C25 | H20 | sing | 1.08Å | 1.08Å | |
N7 | H21 | sing | 0.97Å | 1.00Å | |
N7 | H22 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F1 | C1 | F2 | 109.9° | 109.5° |
F1 | C1 | F3 | 106.0° | 109.5° |
F1 | C1 | OH | 109.9° | 109.4° |
F2 | C1 | F3 | 109.0° | 109.5° |
F2 | C1 | OH | 115.5° | 109.4° |
F3 | C1 | OH | 106.1° | 109.5° |
C1 | OH | CZ | 115.1° | 117.0° |
OH | CZ | CE1 | 117.0° | 120.0° |
OH | CZ | CE2 | 121.1° | 120.0° |
CE1 | CZ | CE2 | 121.8° | 120.0° |
CZ | CE1 | CD1 | 118.2° | 120.0° |
CZ | CE1 | H1 | 120.9° | 120.0° |
CZ | CE2 | CD2 | 119.7° | 120.0° |
CZ | CE2 | H4 | 120.2° | 120.0° |
CE1 | CD1 | CG | 120.9° | 120.0° |
CD1 | CE1 | H1 | 120.9° | 120.0° |
CE1 | CD1 | H2 | 119.5° | 120.0° |
CD1 | CG | CD2 | 120.5° | 119.9° |
CD1 | CG | N1 | 119.9° | 120.0° |
CG | CD1 | H2 | 119.5° | 120.0° |
CD2 | CG | N1 | 119.6° | 120.1° |
CG | CD2 | CE2 | 118.9° | 120.0° |
CG | CD2 | H3 | 120.5° | 120.0° |
CG | N1 | C8 | 118.3° | 120.0° |
CG | N1 | H5 | 120.8° | 120.0° |
CE2 | CD2 | H3 | 120.5° | 120.0° |
CD2 | CE2 | H4 | 120.2° | 120.0° |
N1 | C8 | O | 123.4° | 119.9° |
N1 | C8 | N | 116.9° | 120.0° |
C8 | N1 | H5 | 120.8° | 120.0° |
O | C8 | N | 119.6° | 120.0° |
C8 | N | CA | 118.0° | 120.0° |
C8 | N | H6 | 121.0° | 120.0° |
N | CA | C10 | 125.9° | 120.0° |
N | CA | C14 | 113.0° | 119.9° |
CA | N | H6 | 121.0° | 120.0° |
C10 | CA | C14 | 121.0° | 120.0° |
CA | C10 | C11 | 119.1° | 120.0° |
CA | C10 | H7 | 120.5° | 120.0° |
CA | C14 | C13 | 120.1° | 119.9° |
CA | C14 | H10 | 119.9° | 120.0° |
C10 | C11 | C12 | 120.0° | 120.0° |
C11 | C10 | H7 | 120.4° | 120.0° |
C10 | C11 | H8 | 120.0° | 119.9° |
C11 | C12 | C13 | 119.8° | 120.0° |
C11 | C12 | N3 | 125.2° | 120.0° |
C12 | C11 | H8 | 120.0° | 120.0° |
C13 | C12 | N3 | 114.9° | 120.0° |
C12 | C13 | C14 | 119.9° | 120.0° |
C12 | C13 | H9 | 120.1° | 120.0° |
C12 | N3 | C15 | 112.8° | 120.0° |
C12 | N3 | C16 | 120.0° | 120.0° |
C14 | C13 | H9 | 120.0° | 120.0° |
C13 | C14 | H10 | 119.9° | 120.0° |
C15 | N3 | C16 | 114.1° | 120.0° |
N3 | C15 | H11 | 109.5° | 109.5° |
N3 | C15 | H12 | 109.5° | 109.5° |
N3 | C15 | H13 | 109.5° | 109.5° |
N3 | C16 | N4 | 118.3° | 120.5° |
N3 | C16 | C19 | 121.4° | 120.5° |
N4 | C16 | C19 | 120.3° | 119.0° |
C16 | N4 | C17 | 121.6° | 120.6° |
C16 | C19 | C18 | 115.0° | 118.5° |
C16 | C19 | H15 | 122.5° | 120.7° |
N4 | C17 | N5 | 121.3° | 121.7° |
N4 | C17 | N6 | 119.4° | 119.2° |
N5 | C17 | N6 | 119.3° | 119.2° |
C17 | N5 | C18 | 117.3° | 120.9° |
C17 | N6 | C20 | 130.5° | 120.0° |
C17 | N6 | H16 | 114.8° | 120.0° |
N5 | C18 | C19 | 124.5° | 119.2° |
N5 | C18 | H14 | 117.7° | 120.4° |
C19 | C18 | H14 | 117.8° | 120.4° |
C18 | C19 | H15 | 122.5° | 120.7° |
N6 | C20 | C21 | 124.1° | 120.1° |
N6 | C20 | C25 | 118.3° | 120.0° |
C20 | N6 | H16 | 114.7° | 120.0° |
C21 | C20 | C25 | 117.6° | 119.9° |
C20 | C21 | C22 | 119.8° | 119.9° |
C20 | C21 | H17 | 120.1° | 120.0° |
C20 | C25 | C24 | 122.8° | 119.9° |
C20 | C25 | H20 | 118.6° | 120.1° |
C21 | C22 | C23 | 122.6° | 120.1° |
C21 | C22 | S1 | 118.3° | 120.0° |
C22 | C21 | H17 | 120.1° | 120.0° |
C23 | C22 | S1 | 119.1° | 119.9° |
C22 | C23 | C24 | 117.9° | 120.1° |
C22 | C23 | H18 | 121.0° | 120.0° |
C22 | S1 | O3 | 108.8° | 106.4° |
C22 | S1 | O4 | 110.3° | 106.4° |
C22 | S1 | N7 | 82.8° | 107.2° |
C23 | C24 | C25 | 119.3° | 120.1° |
C24 | C23 | H18 | 121.1° | 119.9° |
C23 | C24 | H19 | 120.4° | 119.9° |
C25 | C24 | H19 | 120.3° | 120.0° |
C24 | C25 | H20 | 118.6° | 120.0° |
O3 | S1 | O4 | 126.4° | 123.1° |
O3 | S1 | N7 | 66.4° | 106.4° |
O4 | S1 | N7 | 83.8° | 106.4° |
S1 | N7 | H21 | 109.5° | 120.0° |
S1 | N7 | H22 | 109.5° | 120.0° |
H11 | C15 | H12 | 109.4° | 109.5° |
H11 | C15 | H13 | 109.4° | 109.5° |
H12 | C15 | H13 | 109.5° | 109.4° |
H21 | N7 | H22 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F1 | C1 | F2 | F3 | 115.8° | 120.0° |
F1 | C1 | F2 | OH | 125.0° | 119.9° |
F1 | C1 | F3 | OH | 116.8° | 120.0° |
F1 | C1 | OH | CZ | 103.8° | 59.9° |
F2 | C1 | F3 | OH | 124.9° | 120.0° |
F2 | C1 | OH | CZ | 21.2° | 60.0° |
F3 | C1 | OH | CZ | 142.0° | 180.0° |
C1 | OH | CZ | CE1 | 108.2° | 180.0° |
C1 | OH | CZ | CE2 | 76.6° | 0.2° |
OH | CZ | CE1 | CE2 | 175.1° | 179.8° |
OH | CZ | CE1 | CD1 | 176.2° | 179.9° |
OH | CZ | CE2 | CD2 | 177.2° | 179.7° |
OH | CZ | CE1 | H1 | 3.8° | 0.0° |
OH | CZ | CE2 | H4 | 2.8° | 0.0° |
CZ | CE1 | CD1 | H1 | 180.0° | 179.9° |
CZ | CE1 | CD1 | CG | 0.1° | 0.0° |
CE1 | CZ | CE2 | CD2 | 2.2° | 0.5° |
CZ | CE1 | CD1 | H2 | 179.9° | 180.0° |
CE1 | CZ | CE2 | H4 | 177.7° | 179.8° |
CE2 | CZ | CE1 | CD1 | 1.1° | 0.3° |
CZ | CE2 | CD2 | CG | 2.4° | 0.5° |
CZ | CE2 | CD2 | H4 | 180.0° | 179.7° |
CE2 | CZ | CE1 | H1 | 178.9° | 179.8° |
CZ | CE2 | CD2 | H3 | 177.6° | 179.7° |
CE1 | CD1 | CG | H2 | 180.0° | 179.9° |
CE1 | CD1 | CG | CD2 | 0.4° | 0.0° |
CE1 | CD1 | CG | N1 | 179.7° | 180.0° |
CD1 | CG | CD2 | N1 | 179.3° | 180.0° |
CD1 | CG | CD2 | CE2 | 1.5° | 0.3° |
CD1 | CG | N1 | C8 | 33.5° | 35.4° |
CG | CD1 | CE1 | H1 | 179.9° | 180.0° |
CD1 | CG | CD2 | H3 | 178.5° | 180.0° |
CD1 | CG | N1 | H5 | 146.5° | 144.6° |
CG | CD2 | CE2 | H3 | 180.0° | 179.8° |
CD2 | CG | N1 | C8 | 145.8° | 144.6° |
CD2 | CG | CD1 | H2 | 179.6° | 180.0° |
CG | CD2 | CE2 | H4 | 177.5° | 179.8° |
CD2 | CG | N1 | H5 | 34.2° | 35.4° |
N1 | CG | CD2 | CE2 | 179.1° | 179.8° |
CG | N1 | C8 | H5 | 180.0° | 180.0° |
CG | N1 | C8 | O | 1.0° | 4.8° |
CG | N1 | C8 | N | 176.5° | 175.2° |
N1 | CG | CD1 | H2 | 0.3° | 0.1° |
N1 | CG | CD2 | H3 | 0.8° | 0.0° |
N1 | C8 | O | N | 175.4° | 180.0° |
N1 | C8 | N | CA | 177.3° | 175.2° |
N1 | C8 | N | H6 | 2.7° | 4.8° |
O | C8 | N | CA | 7.0° | 4.7° |
O | C8 | N1 | H5 | 179.0° | 175.2° |
O | C8 | N | H6 | 172.9° | 175.2° |
C8 | N | CA | H6 | 180.0° | 179.9° |
C8 | N | CA | C10 | 51.1° | 144.7° |
C8 | N | CA | C14 | 127.8° | 35.5° |
N | C8 | N1 | H5 | 3.5° | 4.7° |
N | CA | C10 | C14 | 178.8° | 179.7° |
N | CA | C10 | C11 | 179.8° | 180.0° |
N | CA | C14 | C13 | 179.8° | 179.7° |
N | CA | C10 | H7 | 0.2° | 0.1° |
N | CA | C14 | H10 | 0.2° | 0.0° |
CA | C10 | C11 | H7 | 180.0° | 179.9° |
CA | C10 | C11 | C12 | 0.4° | 0.1° |
C10 | CA | C14 | C13 | 1.3° | 0.6° |
C10 | CA | N | H6 | 128.8° | 35.3° |
CA | C10 | C11 | H8 | 179.6° | 180.0° |
C10 | CA | C14 | H10 | 178.7° | 179.7° |
C14 | CA | C10 | C11 | 1.0° | 0.3° |
CA | C14 | C13 | C12 | 0.1° | 0.6° |
CA | C14 | C13 | H10 | 180.0° | 179.7° |
C14 | CA | N | H6 | 52.3° | 144.4° |
C14 | CA | C10 | H7 | 179.0° | 179.8° |
CA | C14 | C13 | H9 | 179.9° | 179.7° |
C10 | C11 | C12 | H8 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 1.5° | 0.1° |
C10 | C11 | C12 | N3 | 178.4° | 180.0° |
C11 | C12 | C13 | N3 | 177.2° | 179.9° |
C11 | C12 | C13 | C14 | 1.2° | 0.3° |
C11 | C12 | N3 | C15 | 49.3° | 4.3° |
C11 | C12 | N3 | C16 | 89.7° | 175.7° |
C12 | C11 | C10 | H7 | 179.6° | 179.9° |
C11 | C12 | C13 | H9 | 178.8° | 180.0° |
C12 | C13 | C14 | H9 | 180.0° | 179.7° |
C13 | C12 | N3 | C15 | 133.7° | 175.7° |
C13 | C12 | N3 | C16 | 87.4° | 4.2° |
C13 | C12 | C11 | H8 | 178.5° | 180.0° |
C12 | C13 | C14 | H10 | 179.9° | 179.7° |
N3 | C12 | C13 | C14 | 178.4° | 179.7° |
C12 | N3 | C15 | C16 | 141.5° | 180.0° |
C12 | N3 | C16 | N4 | 151.8° | 94.8° |
C12 | N3 | C16 | C19 | 27.5° | 85.4° |
N3 | C12 | C11 | H8 | 1.6° | 0.0° |
N3 | C12 | C13 | H9 | 1.6° | 0.0° |
C12 | N3 | C15 | H11 | 180.0° | 90.0° |
C12 | N3 | C15 | H12 | 60.0° | 150.0° |
C12 | N3 | C15 | H13 | 60.0° | 30.0° |
C15 | N3 | C16 | N4 | 13.4° | 85.2° |
C15 | N3 | C16 | C19 | 165.9° | 94.6° |
N3 | C15 | H11 | H12 | 120.0° | 120.0° |
N3 | C15 | H11 | H13 | 120.0° | 120.1° |
N3 | C15 | H12 | H13 | 120.0° | 120.0° |
N3 | C16 | N4 | C19 | 179.3° | 179.8° |
N3 | C16 | N4 | C17 | 179.8° | 180.0° |
N3 | C16 | C19 | C18 | 178.7° | 179.8° |
C16 | N3 | C15 | H11 | 38.5° | 90.0° |
C16 | N3 | C15 | H12 | 81.5° | 30.0° |
C16 | N3 | C15 | H13 | 158.5° | 150.0° |
N3 | C16 | C19 | H15 | 1.3° | 0.0° |
C16 | N4 | C17 | N5 | 1.0° | 0.1° |
C16 | N4 | C17 | N6 | 179.9° | 180.0° |
N4 | C16 | C19 | C18 | 0.6° | 0.5° |
N4 | C16 | C19 | H15 | 179.4° | 179.8° |
C19 | C16 | N4 | C17 | 0.4° | 0.3° |
C16 | C19 | C18 | N5 | 1.0° | 0.5° |
C16 | C19 | C18 | H15 | 180.0° | 179.7° |
C16 | C19 | C18 | H14 | 179.0° | 179.7° |
N4 | C17 | N5 | N6 | 179.0° | 180.0° |
N4 | C17 | N5 | C18 | 0.6° | 0.1° |
N4 | C17 | N6 | C20 | 11.7° | 179.3° |
N4 | C17 | N6 | H16 | 168.3° | 0.6° |
C17 | N5 | C18 | C19 | 0.5° | 0.3° |
N5 | C17 | N6 | C20 | 169.2° | 0.6° |
C17 | N5 | C18 | H14 | 179.5° | 179.9° |
N5 | C17 | N6 | H16 | 10.7° | 179.4° |
N6 | C17 | N5 | C18 | 179.6° | 179.9° |
C17 | N6 | C20 | H16 | 180.0° | 180.0° |
C17 | N6 | C20 | C21 | 24.4° | 144.6° |
C17 | N6 | C20 | C25 | 156.3° | 35.7° |
N5 | C18 | C19 | H14 | 180.0° | 179.8° |
N5 | C18 | C19 | H15 | 178.9° | 179.8° |
N6 | C20 | C21 | C25 | 179.4° | 179.7° |
N6 | C20 | C21 | C22 | 179.9° | 180.0° |
N6 | C20 | C25 | C24 | 179.1° | 179.7° |
N6 | C20 | C21 | H17 | 0.1° | 0.1° |
N6 | C20 | C25 | H20 | 0.9° | 0.0° |
C20 | C21 | C22 | H17 | 180.0° | 179.9° |
C20 | C21 | C22 | C23 | 0.3° | 0.0° |
C20 | C21 | C22 | S1 | 179.2° | 180.0° |
C21 | C20 | C25 | C24 | 1.4° | 0.6° |
C21 | C20 | N6 | H16 | 155.6° | 35.4° |
C21 | C20 | C25 | H20 | 178.6° | 179.7° |
C25 | C20 | C21 | C22 | 0.5° | 0.3° |
C20 | C25 | C24 | C23 | 1.4° | 0.6° |
C20 | C25 | C24 | H20 | 180.0° | 179.7° |
C25 | C20 | N6 | H16 | 23.7° | 144.2° |
C25 | C20 | C21 | H17 | 179.5° | 179.8° |
C20 | C25 | C24 | H19 | 178.5° | 179.7° |
C21 | C22 | C23 | S1 | 178.9° | 180.0° |
C21 | C22 | C23 | C24 | 0.3° | 0.1° |
C21 | C22 | S1 | O3 | 18.8° | 156.4° |
C21 | C22 | S1 | O4 | 161.4° | 23.6° |
C21 | C22 | S1 | N7 | 80.8° | 90.0° |
C21 | C22 | C23 | H18 | 179.7° | 179.9° |
C22 | C23 | C24 | H18 | 180.0° | 179.9° |
C22 | C23 | C24 | C25 | 0.5° | 0.4° |
C23 | C22 | S1 | O3 | 162.3° | 23.6° |
C23 | C22 | S1 | O4 | 19.7° | 156.4° |
C23 | C22 | S1 | N7 | 100.3° | 90.0° |
C23 | C22 | C21 | H17 | 179.7° | 179.9° |
C22 | C23 | C24 | H19 | 179.5° | 179.9° |
S1 | C22 | C23 | C24 | 179.2° | 180.0° |
C22 | S1 | O3 | O4 | 135.0° | 122.9° |
C22 | S1 | O3 | N7 | 73.0° | 114.1° |
C22 | S1 | O4 | N7 | 79.9° | 114.1° |
S1 | C22 | C21 | H17 | 0.8° | 0.1° |
S1 | C22 | C23 | H18 | 0.8° | 0.1° |
C22 | S1 | N7 | H21 | 180.0° | 150.0° |
C22 | S1 | N7 | H22 | 60.0° | 30.0° |
C23 | C24 | C25 | H19 | 180.0° | 179.7° |
C23 | C24 | C25 | H20 | 178.6° | 179.7° |
C25 | C24 | C23 | H18 | 179.5° | 179.7° |
O3 | S1 | O4 | N7 | 54.4° | 123.0° |
O3 | S1 | N7 | H21 | 65.8° | 36.4° |
O3 | S1 | N7 | H22 | 174.2° | 143.6° |
O4 | S1 | N7 | H21 | 68.5° | 96.5° |
O4 | S1 | N7 | H22 | 51.5° | 83.5° |
S1 | N7 | H21 | H22 | 120.0° | 180.0° |
H1 | CE1 | CD1 | H2 | 0.1° | 0.1° |
H3 | CD2 | CE2 | H4 | 2.4° | 0.1° |
H7 | C10 | C11 | H8 | 0.4° | 0.1° |
H9 | C13 | C14 | H10 | 0.1° | 0.0° |
H11 | C15 | H12 | H13 | 120.0° | 120.0° |
H14 | C18 | C19 | H15 | 1.1° | 0.0° |
H18 | C23 | C24 | H19 | 0.5° | 0.1° |
H19 | C24 | C25 | H20 | 1.5° | 0.0° |