QOK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C19 | O18 | sing | 1.43Å | 1.43Å | |
O18 | C17 | sing | 1.43Å | 1.43Å | |
C17 | C16 | sing | 1.53Å | 1.53Å | |
C16 | O13 | sing | 1.43Å | 1.43Å | |
O13 | C8 | sing | 1.43Å | 1.43Å | |
C7 | N6 | doub | 1.31Å | 1.32Å | Aromatic |
C7 | N3 | sing | 1.35Å | 1.36Å | Aromatic |
N6 | C2 | sing | 1.34Å | 1.33Å | Aromatic |
C8 | N3 | sing | 1.47Å | 1.47Å | |
N3 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
C2 | N5 | sing | 1.39Å | 1.39Å | |
C12 | N5 | sing | 1.47Å | 1.46Å | |
C1 | C4 | sing | 1.41Å | 1.41Å | |
N5 | C11 | sing | 1.35Å | 1.35Å | |
C4 | O10 | doub | 1.22Å | 1.22Å | |
C4 | N9 | sing | 1.35Å | 1.35Å | |
C11 | N9 | sing | 1.34Å | 1.34Å | |
C11 | O15 | doub | 1.22Å | 1.22Å | |
N9 | C14 | sing | 1.47Å | 1.46Å | |
C7 | H1 | sing | 1.08Å | 1.08Å | |
C8 | H27 | sing | 1.09Å | 1.10Å | |
C8 | H28 | sing | 1.09Å | 1.10Å | |
C17 | H37 | sing | 1.09Å | 1.10Å | |
C17 | H38 | sing | 1.09Å | 1.10Å | |
C14 | H33 | sing | 1.09Å | 1.10Å | |
C14 | H32 | sing | 1.09Å | 1.10Å | |
C14 | H34 | sing | 1.09Å | 1.10Å | |
C16 | H35 | sing | 1.09Å | 1.10Å | |
C16 | H36 | sing | 1.09Å | 1.10Å | |
C19 | H40 | sing | 1.09Å | 1.10Å | |
C19 | H39 | sing | 1.09Å | 1.10Å | |
C19 | H41 | sing | 1.09Å | 1.10Å | |
C12 | H30 | sing | 1.09Å | 1.10Å | |
C12 | H29 | sing | 1.09Å | 1.10Å | |
C12 | H31 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C19 | O18 | C17 | 114.0° | 114.0° |
O18 | C19 | H40 | 109.5° | 109.4° |
O18 | C19 | H39 | 109.4° | 109.4° |
O18 | C19 | H41 | 109.5° | 109.5° |
O18 | C17 | C16 | 109.5° | 109.5° |
O18 | C17 | H37 | 109.5° | 109.5° |
O18 | C17 | H38 | 109.5° | 109.4° |
C17 | C16 | O13 | 109.5° | 109.5° |
C16 | C17 | H37 | 109.5° | 109.5° |
C16 | C17 | H38 | 109.5° | 109.4° |
C17 | C16 | H35 | 109.5° | 109.5° |
C17 | C16 | H36 | 109.5° | 109.4° |
C16 | O13 | C8 | 114.0° | 114.0° |
O13 | C16 | H35 | 109.5° | 109.5° |
O13 | C16 | H36 | 109.4° | 109.5° |
O13 | C8 | N3 | 109.4° | 109.4° |
O13 | C8 | H27 | 109.5° | 109.5° |
O13 | C8 | H28 | 109.5° | 109.5° |
N6 | C7 | N3 | 109.4° | 109.7° |
C7 | N6 | C2 | 109.9° | 109.8° |
N6 | C7 | H1 | 125.3° | 125.1° |
C7 | N3 | C8 | 126.7° | 126.5° |
C7 | N3 | C1 | 106.7° | 107.0° |
N3 | C7 | H1 | 125.3° | 125.2° |
N6 | C2 | C1 | 107.6° | 107.3° |
N6 | C2 | N5 | 133.6° | 133.9° |
C8 | N3 | C1 | 126.6° | 126.5° |
N3 | C8 | H27 | 109.5° | 109.5° |
N3 | C8 | H28 | 109.5° | 109.4° |
N3 | C1 | C2 | 106.4° | 106.2° |
N3 | C1 | C4 | 134.4° | 134.6° |
C1 | C2 | N5 | 118.9° | 118.8° |
C2 | C1 | C4 | 119.2° | 119.2° |
C2 | N5 | C12 | 120.0° | 120.0° |
C2 | N5 | C11 | 120.0° | 120.1° |
C12 | N5 | C11 | 120.0° | 119.9° |
N5 | C12 | H30 | 109.5° | 109.5° |
N5 | C12 | H29 | 109.5° | 109.5° |
N5 | C12 | H31 | 109.4° | 109.4° |
C1 | C4 | O10 | 120.4° | 120.4° |
C1 | C4 | N9 | 119.3° | 119.2° |
N5 | C11 | N9 | 121.6° | 121.6° |
N5 | C11 | O15 | 119.2° | 119.2° |
O10 | C4 | N9 | 120.3° | 120.4° |
C4 | N9 | C11 | 121.0° | 121.0° |
C4 | N9 | C14 | 119.5° | 119.5° |
N9 | C11 | O15 | 119.1° | 119.2° |
C11 | N9 | C14 | 119.5° | 119.5° |
N9 | C14 | H33 | 109.5° | 109.5° |
N9 | C14 | H32 | 109.5° | 109.5° |
N9 | C14 | H34 | 109.4° | 109.5° |
H27 | C8 | H28 | 109.5° | 109.5° |
H37 | C17 | H38 | 109.5° | 109.5° |
H33 | C14 | H32 | 109.5° | 109.5° |
H33 | C14 | H34 | 109.5° | 109.4° |
H32 | C14 | H34 | 109.4° | 109.5° |
H35 | C16 | H36 | 109.5° | 109.5° |
H40 | C19 | H39 | 109.5° | 109.5° |
H40 | C19 | H41 | 109.4° | 109.5° |
H39 | C19 | H41 | 109.5° | 109.6° |
H30 | C12 | H29 | 109.4° | 109.5° |
H30 | C12 | H31 | 109.5° | 109.5° |
H29 | C12 | H31 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C19 | O18 | C17 | C16 | 141.5° | 180.0° |
C19 | O18 | C17 | H37 | 98.4° | 60.0° |
C19 | O18 | C17 | H38 | 21.6° | 60.0° |
O18 | C19 | H40 | H39 | 120.0° | 119.9° |
O18 | C19 | H40 | H41 | 120.0° | 120.0° |
O18 | C19 | H39 | H41 | 120.0° | 120.0° |
O18 | C17 | C16 | H37 | 120.0° | 120.0° |
O18 | C17 | C16 | H38 | 120.0° | 119.9° |
O18 | C17 | C16 | O13 | 146.7° | 65.0° |
O18 | C17 | H37 | H38 | 120.0° | 120.0° |
O18 | C17 | C16 | H35 | 26.7° | 175.0° |
O18 | C17 | C16 | H36 | 93.3° | 55.0° |
C17 | O18 | C19 | H40 | 180.0° | 60.0° |
C17 | O18 | C19 | H39 | 60.0° | 60.0° |
C17 | O18 | C19 | H41 | 60.0° | 179.9° |
C17 | C16 | O13 | H35 | 120.0° | 120.0° |
C17 | C16 | O13 | H36 | 120.0° | 120.0° |
C17 | C16 | O13 | C8 | 120.9° | 180.0° |
C16 | C17 | H37 | H38 | 120.0° | 120.0° |
C17 | C16 | H35 | H36 | 120.0° | 119.9° |
C16 | O13 | C8 | N3 | 94.2° | 180.0° |
C16 | O13 | C8 | H27 | 25.8° | 60.0° |
C16 | O13 | C8 | H28 | 145.8° | 60.1° |
O13 | C16 | C17 | H37 | 93.3° | 175.0° |
O13 | C16 | C17 | H38 | 26.7° | 55.0° |
O13 | C16 | H35 | H36 | 120.0° | 120.0° |
O13 | C8 | N3 | C7 | 97.1° | 0.3° |
O13 | C8 | N3 | H27 | 120.0° | 120.0° |
O13 | C8 | N3 | H28 | 120.0° | 120.0° |
O13 | C8 | N3 | C1 | 82.7° | 180.0° |
O13 | C8 | H27 | H28 | 120.0° | 120.1° |
C8 | O13 | C16 | H35 | 119.1° | 60.0° |
C8 | O13 | C16 | H36 | 0.9° | 60.0° |
N6 | C7 | N3 | H1 | 180.0° | 179.9° |
N6 | C7 | N3 | C8 | 179.7° | 179.7° |
N6 | C7 | N3 | C1 | 0.4° | 0.0° |
C7 | N6 | C2 | C1 | 0.1° | 0.0° |
C7 | N6 | C2 | N5 | 180.0° | 179.9° |
N3 | C7 | N6 | C2 | 0.2° | 0.0° |
C7 | N3 | C8 | C1 | 179.9° | 179.7° |
C7 | N3 | C1 | C2 | 0.4° | 0.0° |
C7 | N3 | C1 | C4 | 180.0° | 180.0° |
C7 | N3 | C8 | H27 | 22.8° | 119.7° |
C7 | N3 | C8 | H28 | 142.9° | 120.3° |
N6 | C2 | C1 | N3 | 0.3° | 0.0° |
N6 | C2 | C1 | N5 | 180.0° | 179.9° |
N6 | C2 | N5 | C12 | 0.0° | 0.1° |
N6 | C2 | C1 | C4 | 180.0° | 180.0° |
N6 | C2 | N5 | C11 | 179.9° | 180.0° |
C2 | N6 | C7 | H1 | 179.8° | 179.9° |
C8 | N3 | C1 | C2 | 179.7° | 179.7° |
C8 | N3 | C1 | C4 | 0.1° | 0.3° |
C8 | N3 | C7 | H1 | 0.3° | 0.2° |
N3 | C8 | H27 | H28 | 120.0° | 119.9° |
N3 | C1 | C2 | C4 | 179.7° | 180.0° |
N3 | C1 | C2 | N5 | 179.7° | 179.9° |
N3 | C1 | C4 | O10 | 0.3° | 0.1° |
N3 | C1 | C4 | N9 | 179.6° | 179.9° |
C1 | N3 | C7 | H1 | 179.6° | 179.9° |
C1 | N3 | C8 | H27 | 157.3° | 60.0° |
C1 | N3 | C8 | H28 | 37.3° | 60.0° |
C1 | C2 | N5 | C12 | 180.0° | 180.0° |
C1 | C2 | N5 | C11 | 0.1° | 0.1° |
C2 | C1 | C4 | O10 | 179.9° | 179.9° |
C2 | C1 | C4 | N9 | 0.0° | 0.1° |
C2 | N5 | C12 | C11 | 179.9° | 179.9° |
N5 | C2 | C1 | C4 | 0.0° | 0.0° |
C2 | N5 | C11 | N9 | 0.1° | 0.1° |
C2 | N5 | C11 | O15 | 180.0° | 180.0° |
C2 | N5 | C12 | H30 | 180.0° | 90.0° |
C2 | N5 | C12 | H29 | 60.0° | 150.0° |
C2 | N5 | C12 | H31 | 60.0° | 30.0° |
C12 | N5 | C11 | N9 | 180.0° | 180.0° |
C12 | N5 | C11 | O15 | 0.1° | 0.1° |
N5 | C12 | H30 | H29 | 120.0° | 120.0° |
N5 | C12 | H30 | H31 | 120.0° | 119.9° |
N5 | C12 | H29 | H31 | 120.0° | 120.0° |
C1 | C4 | O10 | N9 | 179.9° | 180.0° |
C1 | C4 | N9 | C11 | 0.0° | 0.1° |
C1 | C4 | N9 | C14 | 180.0° | 180.0° |
N5 | C11 | N9 | C4 | 0.1° | 0.1° |
N5 | C11 | N9 | O15 | 179.9° | 179.9° |
N5 | C11 | N9 | C14 | 179.9° | 180.0° |
C11 | N5 | C12 | H30 | 0.1° | 90.0° |
C11 | N5 | C12 | H29 | 120.1° | 30.0° |
C11 | N5 | C12 | H31 | 119.9° | 150.0° |
O10 | C4 | N9 | C11 | 179.9° | 179.9° |
O10 | C4 | N9 | C14 | 0.1° | 0.0° |
C4 | N9 | C11 | C14 | 180.0° | 179.9° |
C4 | N9 | C11 | O15 | 180.0° | 180.0° |
C4 | N9 | C14 | H33 | 180.0° | 90.0° |
C4 | N9 | C14 | H32 | 60.0° | 150.0° |
C4 | N9 | C14 | H34 | 60.0° | 29.9° |
C11 | N9 | C14 | H33 | 0.0° | 90.1° |
C11 | N9 | C14 | H32 | 120.0° | 29.9° |
C11 | N9 | C14 | H34 | 120.0° | 150.0° |
O15 | C11 | N9 | C14 | 0.0° | 0.1° |
N9 | C14 | H33 | H32 | 120.0° | 120.1° |
N9 | C14 | H33 | H34 | 120.0° | 120.0° |
N9 | C14 | H32 | H34 | 120.0° | 120.0° |
H37 | C17 | C16 | H35 | 146.7° | 55.0° |
H37 | C17 | C16 | H36 | 26.7° | 65.0° |
H38 | C17 | C16 | H35 | 93.3° | 65.0° |
H38 | C17 | C16 | H36 | 146.7° | 175.0° |
H33 | C14 | H32 | H34 | 120.0° | 119.9° |
H40 | C19 | H39 | H41 | 120.0° | 120.0° |
H30 | C12 | H29 | H31 | 120.0° | 120.0° |