QC8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | N02 | sing | 1.46Å | 1.45Å | |
O04 | C03 | doub | 1.22Å | 1.23Å | |
N02 | C03 | sing | 1.35Å | 1.33Å | |
C03 | C05 | sing | 1.48Å | 1.50Å | |
F15 | C14 | sing | 1.40Å | 1.39Å | |
C05 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
C05 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
C14 | C12 | sing | 1.53Å | 1.50Å | |
C06 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
O16 | C17 | sing | 1.36Å | 1.37Å | |
O16 | C12 | sing | 1.44Å | 1.47Å | |
C17 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
C12 | C10 | sing | 1.55Å | 1.55Å | |
C07 | C24 | sing | 1.48Å | 1.49Å | |
C07 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
C33 | C34 | sing | 1.54Å | 1.52Å | |
C33 | O32 | sing | 1.44Å | 1.43Å | |
N26 | C24 | sing | 1.35Å | 1.34Å | |
N26 | C27 | sing | 1.47Å | 1.45Å | |
C34 | C27 | sing | 1.53Å | 1.50Å | |
C34 | C29 | sing | 1.55Å | 1.50Å | |
C09 | C08 | sing | 1.37Å | 1.39Å | Aromatic |
C09 | C10 | sing | 1.52Å | 1.51Å | |
C24 | O25 | doub | 1.22Å | 1.23Å | |
C27 | C29 | sing | 1.53Å | 1.50Å | |
C10 | C18 | sing | 1.51Å | 1.52Å | |
O32 | C31 | sing | 1.44Å | 1.43Å | |
C29 | C31 | sing | 1.55Å | 1.52Å | |
C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C20 | H2 | sing | 1.08Å | 1.08Å | |
C21 | H3 | sing | 1.08Å | 1.08Å | |
C22 | H4 | sing | 1.08Å | 1.08Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C01 | H7 | sing | 1.09Å | 1.10Å | |
N02 | H8 | sing | 0.97Å | 1.00Å | |
C06 | H9 | sing | 1.08Å | 1.08Å | |
C08 | H10 | sing | 1.08Å | 1.08Å | |
C12 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C19 | H14 | sing | 1.08Å | 1.08Å | |
C23 | H15 | sing | 1.08Å | 1.08Å | |
N26 | H16 | sing | 0.97Å | 1.00Å | |
C27 | H17 | sing | 1.09Å | 1.10Å | |
C29 | H18 | sing | 1.09Å | 1.10Å | |
C31 | H19 | sing | 1.09Å | 1.10Å | |
C31 | H20 | sing | 1.09Å | 1.10Å | |
C33 | H21 | sing | 1.09Å | 1.10Å | |
C33 | H22 | sing | 1.09Å | 1.10Å | |
C34 | H23 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | N02 | C03 | 121.8° | 120.0° |
N02 | C01 | H5 | 109.5° | 109.5° |
N02 | C01 | H6 | 109.5° | 109.5° |
N02 | C01 | H7 | 109.5° | 109.5° |
C01 | N02 | H8 | 119.1° | 120.0° |
O04 | C03 | N02 | 121.8° | 120.1° |
O04 | C03 | C05 | 120.9° | 120.0° |
N02 | C03 | C05 | 117.1° | 120.0° |
C03 | N02 | H8 | 119.1° | 120.0° |
C03 | C05 | C06 | 117.7° | 120.0° |
C03 | C05 | C17 | 123.9° | 119.9° |
F15 | C14 | C12 | 110.0° | 109.4° |
F15 | C14 | H12 | 109.3° | 109.5° |
F15 | C14 | H13 | 109.3° | 109.5° |
C06 | C05 | C17 | 118.3° | 120.1° |
C05 | C06 | C07 | 120.9° | 120.1° |
C05 | C06 | H9 | 119.5° | 120.0° |
C05 | C17 | O16 | 125.9° | 129.8° |
C05 | C17 | C09 | 120.9° | 119.0° |
C14 | C12 | O16 | 108.5° | 110.9° |
C14 | C12 | C10 | 112.6° | 110.8° |
C14 | C12 | H11 | 109.7° | 110.7° |
C12 | C14 | H12 | 109.4° | 109.4° |
C12 | C14 | H13 | 109.4° | 109.4° |
C06 | C07 | C24 | 123.2° | 120.2° |
C06 | C07 | C08 | 119.6° | 119.6° |
C07 | C06 | H9 | 119.6° | 119.9° |
C17 | O16 | C12 | 105.9° | 109.2° |
O16 | C17 | C09 | 113.1° | 111.2° |
O16 | C12 | C10 | 107.1° | 102.8° |
O16 | C12 | H11 | 110.0° | 110.7° |
C17 | C09 | C08 | 120.2° | 121.0° |
C17 | C09 | C10 | 109.3° | 107.0° |
C12 | C10 | C09 | 99.8° | 101.9° |
C12 | C10 | C18 | 113.8° | 111.0° |
C12 | C10 | H1 | 110.3° | 110.9° |
C10 | C12 | H11 | 109.0° | 110.7° |
C24 | C07 | C08 | 117.2° | 120.2° |
C07 | C24 | N26 | 117.2° | 120.0° |
C07 | C24 | O25 | 120.9° | 120.0° |
C07 | C08 | C09 | 120.1° | 120.2° |
C07 | C08 | H10 | 119.9° | 119.9° |
C34 | C33 | O32 | 105.4° | 104.8° |
C33 | C34 | C27 | 119.2° | 118.1° |
C33 | C34 | C29 | 105.3° | 104.1° |
C34 | C33 | H21 | 110.5° | 110.4° |
C34 | C33 | H22 | 110.5° | 110.4° |
C33 | C34 | H23 | 118.6° | 117.9° |
C33 | O32 | C31 | 107.3° | 105.3° |
O32 | C33 | H21 | 110.5° | 110.4° |
O32 | C33 | H22 | 110.4° | 110.4° |
C24 | N26 | C27 | 121.9° | 120.0° |
N26 | C24 | O25 | 121.9° | 120.0° |
C24 | N26 | H16 | 119.1° | 120.0° |
N26 | C27 | C34 | 117.8° | 117.4° |
N26 | C27 | C29 | 118.0° | 117.4° |
C27 | N26 | H16 | 119.1° | 120.0° |
N26 | C27 | H17 | 116.9° | 115.5° |
C27 | C34 | C29 | 59.9° | 59.7° |
C34 | C27 | C29 | 60.2° | 60.7° |
C34 | C27 | H17 | 115.9° | 117.4° |
C27 | C34 | H23 | 119.1° | 119.8° |
C34 | C29 | C27 | 59.9° | 59.7° |
C34 | C29 | C31 | 105.3° | 104.0° |
C34 | C29 | H18 | 119.2° | 123.3° |
C29 | C34 | H23 | 119.0° | 123.2° |
C08 | C09 | C10 | 130.5° | 132.0° |
C09 | C08 | H10 | 120.0° | 119.9° |
C09 | C10 | C18 | 111.0° | 110.9° |
C09 | C10 | H1 | 110.8° | 110.9° |
C27 | C29 | C31 | 118.7° | 118.1° |
C29 | C27 | H17 | 115.9° | 117.5° |
C27 | C29 | H18 | 119.3° | 119.8° |
C10 | C18 | C19 | 120.4° | 120.0° |
C10 | C18 | C23 | 121.2° | 120.0° |
C18 | C10 | H1 | 110.6° | 110.8° |
O32 | C31 | C29 | 105.4° | 104.8° |
O32 | C31 | H19 | 110.5° | 110.3° |
O32 | C31 | H20 | 110.5° | 110.5° |
C31 | C29 | H18 | 118.8° | 117.8° |
C29 | C31 | H19 | 110.5° | 110.4° |
C29 | C31 | H20 | 110.5° | 110.4° |
C19 | C18 | C23 | 118.4° | 120.0° |
C18 | C19 | C20 | 120.8° | 120.0° |
C18 | C19 | H14 | 119.6° | 120.0° |
C18 | C23 | C22 | 120.7° | 120.0° |
C18 | C23 | H15 | 119.6° | 120.0° |
C19 | C20 | C21 | 120.2° | 120.0° |
C19 | C20 | H2 | 119.9° | 120.0° |
C20 | C19 | H14 | 119.6° | 120.0° |
C23 | C22 | C21 | 120.2° | 120.0° |
C23 | C22 | H4 | 119.9° | 120.0° |
C22 | C23 | H15 | 119.6° | 120.0° |
C20 | C21 | C22 | 119.6° | 120.0° |
C21 | C20 | H2 | 119.9° | 119.9° |
C20 | C21 | H3 | 120.2° | 120.1° |
C22 | C21 | H3 | 120.2° | 120.0° |
C21 | C22 | H4 | 119.9° | 120.0° |
H5 | C01 | H6 | 109.4° | 109.5° |
H5 | C01 | H7 | 109.4° | 109.4° |
H6 | C01 | H7 | 109.5° | 109.5° |
H12 | C14 | H13 | 109.5° | 109.5° |
H19 | C31 | H20 | 109.5° | 110.3° |
H21 | C33 | H22 | 109.5° | 110.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | N02 | C03 | O04 | 1.7° | 0.0° |
C01 | N02 | C03 | H8 | 180.0° | 180.0° |
C01 | N02 | C03 | C05 | 177.8° | 180.0° |
N02 | C01 | H5 | H6 | 120.0° | 120.0° |
N02 | C01 | H5 | H7 | 120.0° | 120.0° |
N02 | C01 | H6 | H7 | 120.0° | 120.0° |
O04 | C03 | N02 | C05 | 176.1° | 180.0° |
O04 | C03 | C05 | C06 | 8.9° | 180.0° |
O04 | C03 | C05 | C17 | 168.1° | 0.1° |
O04 | C03 | N02 | H8 | 178.3° | 180.0° |
N02 | C03 | C05 | C06 | 174.9° | 0.1° |
N02 | C03 | C05 | C17 | 8.1° | 180.0° |
C03 | N02 | C01 | H5 | 180.0° | 60.0° |
C03 | N02 | C01 | H6 | 60.0° | 180.0° |
C03 | N02 | C01 | H7 | 60.0° | 60.0° |
C03 | C05 | C06 | C17 | 177.2° | 179.9° |
C03 | C05 | C06 | C07 | 178.1° | 179.8° |
C03 | C05 | C17 | O16 | 3.3° | 1.3° |
C03 | C05 | C17 | C09 | 179.0° | 179.4° |
C05 | C03 | N02 | H8 | 2.2° | 0.0° |
C03 | C05 | C06 | H9 | 1.9° | 0.3° |
F15 | C14 | C12 | H12 | 120.1° | 119.9° |
F15 | C14 | C12 | H13 | 120.1° | 120.1° |
F15 | C14 | C12 | O16 | 72.1° | 71.6° |
F15 | C14 | C12 | C10 | 169.6° | 175.0° |
F15 | C14 | C12 | H11 | 48.1° | 51.7° |
F15 | C14 | H12 | H13 | 119.7° | 120.1° |
C05 | C06 | C07 | H9 | 180.0° | 179.9° |
C06 | C05 | C17 | O16 | 179.7° | 178.9° |
C06 | C05 | C17 | C09 | 2.0° | 0.5° |
C05 | C06 | C07 | C24 | 179.3° | 179.7° |
C05 | C06 | C07 | C08 | 0.1° | 0.2° |
C17 | C05 | C06 | C07 | 0.9° | 0.1° |
C05 | C17 | O16 | C09 | 177.8° | 179.4° |
C05 | C17 | O16 | C12 | 166.6° | 161.1° |
C05 | C17 | C09 | C08 | 2.2° | 0.7° |
C05 | C17 | C09 | C10 | 179.0° | 179.0° |
C17 | C05 | C06 | H9 | 179.1° | 179.8° |
C14 | C12 | O16 | C17 | 101.2° | 90.4° |
C14 | C12 | O16 | C10 | 121.7° | 118.4° |
C14 | C12 | O16 | H11 | 119.9° | 123.3° |
C14 | C12 | C10 | H11 | 121.9° | 123.2° |
C14 | C12 | C10 | C09 | 98.1° | 93.2° |
C14 | C12 | C10 | C18 | 143.6° | 148.6° |
C14 | C12 | C10 | H1 | 18.6° | 24.9° |
C12 | C14 | H12 | H13 | 119.8° | 120.0° |
C06 | C07 | C24 | C08 | 179.3° | 180.0° |
C06 | C07 | C24 | N26 | 24.9° | 0.0° |
C06 | C07 | C08 | C09 | 0.2° | 0.1° |
C06 | C07 | C24 | O25 | 156.4° | 180.0° |
C06 | C07 | C08 | H10 | 179.8° | 179.9° |
C17 | O16 | C12 | C10 | 20.5° | 28.1° |
O16 | C17 | C09 | C08 | 179.8° | 178.8° |
O16 | C17 | C09 | C10 | 3.0° | 1.6° |
C17 | O16 | C12 | H11 | 138.9° | 146.3° |
C12 | O16 | C17 | C09 | 11.2° | 19.5° |
O16 | C12 | C10 | H11 | 119.0° | 118.3° |
O16 | C12 | C10 | C09 | 21.1° | 25.3° |
O16 | C12 | C10 | C18 | 97.2° | 92.9° |
O16 | C12 | C10 | H1 | 137.7° | 143.4° |
O16 | C12 | C14 | H12 | 48.0° | 168.5° |
O16 | C12 | C14 | H13 | 167.9° | 48.5° |
C17 | C09 | C10 | C12 | 14.8° | 15.1° |
C17 | C09 | C08 | C07 | 1.3° | 0.4° |
C17 | C09 | C08 | C10 | 176.1° | 179.6° |
C17 | C09 | C10 | C18 | 105.6° | 103.1° |
C17 | C09 | C10 | H1 | 131.0° | 133.3° |
C17 | C09 | C08 | H10 | 178.7° | 179.6° |
C12 | C10 | C09 | C08 | 168.8° | 164.5° |
C12 | C10 | C09 | C18 | 120.4° | 118.3° |
C12 | C10 | C09 | H1 | 116.2° | 118.1° |
C12 | C10 | C18 | H1 | 124.8° | 123.7° |
C12 | C10 | C18 | C19 | 44.4° | 122.9° |
C12 | C10 | C18 | C23 | 137.2° | 57.5° |
C10 | C12 | C14 | H12 | 70.3° | 55.0° |
C10 | C12 | C14 | H13 | 49.5° | 65.0° |
C07 | C24 | N26 | O25 | 178.7° | 179.9° |
C07 | C24 | N26 | C27 | 179.7° | 180.0° |
C24 | C07 | C08 | C09 | 179.1° | 179.9° |
C24 | C07 | C06 | H9 | 0.7° | 0.2° |
C24 | C07 | C08 | H10 | 0.9° | 0.1° |
C07 | C24 | N26 | H16 | 0.2° | 0.1° |
C08 | C07 | C24 | N26 | 155.8° | 180.0° |
C07 | C08 | C09 | H10 | 180.0° | 180.0° |
C07 | C08 | C09 | C10 | 177.4° | 179.1° |
C08 | C07 | C24 | O25 | 22.9° | 0.1° |
C08 | C07 | C06 | H9 | 179.9° | 179.9° |
C34 | C33 | O32 | H21 | 119.4° | 118.8° |
C34 | C33 | O32 | H22 | 119.4° | 118.8° |
C33 | C34 | C27 | N26 | 160.5° | 161.9° |
C33 | C34 | C27 | C29 | 91.5° | 90.4° |
C33 | C34 | C27 | H23 | 160.0° | 156.3° |
C33 | C34 | C29 | H23 | 136.0° | 137.7° |
C34 | C33 | O32 | C31 | 33.4° | 40.5° |
C33 | C34 | C29 | C31 | 0.6° | 0.0° |
C33 | C34 | C27 | H17 | 14.9° | 17.3° |
C33 | C34 | C29 | H18 | 135.8° | 137.6° |
C34 | C33 | H21 | H22 | 121.9° | 122.3° |
O32 | C33 | C34 | C27 | 43.6° | 38.8° |
O32 | C33 | C34 | C29 | 20.2° | 24.0° |
C33 | O32 | C31 | C29 | 33.0° | 40.5° |
C33 | O32 | C31 | H19 | 86.4° | 159.4° |
C33 | O32 | C31 | H20 | 152.4° | 78.4° |
O32 | C33 | H21 | H22 | 121.8° | 122.3° |
O32 | C33 | C34 | H23 | 156.4° | 164.4° |
C24 | N26 | C27 | H16 | 180.0° | 179.9° |
C24 | N26 | C27 | C34 | 178.0° | 135.7° |
C24 | N26 | C27 | C29 | 108.9° | 155.0° |
C24 | N26 | C27 | H17 | 36.7° | 9.6° |
N26 | C27 | C34 | C29 | 108.0° | 107.7° |
N26 | C27 | C34 | H17 | 145.6° | 144.6° |
C27 | N26 | C24 | O25 | 1.5° | 0.1° |
N26 | C27 | C29 | H17 | 145.9° | 144.8° |
N26 | C27 | C29 | C31 | 160.5° | 161.9° |
N26 | C27 | C29 | H18 | 1.0° | 5.8° |
N26 | C27 | C34 | H23 | 0.5° | 5.6° |
C27 | C34 | C29 | H23 | 108.7° | 107.8° |
C34 | C27 | C29 | H17 | 106.4° | 107.6° |
C27 | C34 | C29 | C31 | 114.6° | 114.5° |
C34 | C27 | N26 | H16 | 2.0° | 44.4° |
C27 | C34 | C29 | H18 | 109.0° | 107.8° |
C27 | C34 | C33 | H21 | 162.9° | 80.0° |
C27 | C34 | C33 | H22 | 75.8° | 157.7° |
C34 | C29 | C31 | O32 | 19.2° | 24.0° |
C34 | C29 | C31 | H18 | 136.6° | 140.4° |
C34 | C29 | C31 | H19 | 100.2° | 142.8° |
C34 | C29 | C31 | H20 | 138.5° | 95.0° |
C29 | C34 | C33 | H21 | 99.2° | 142.8° |
C29 | C34 | C33 | H22 | 139.5° | 94.9° |
C08 | C09 | C10 | C18 | 70.8° | 77.3° |
C08 | C09 | C10 | H1 | 52.6° | 46.3° |
C09 | C10 | C18 | H1 | 123.5° | 123.6° |
C09 | C10 | C18 | C19 | 67.3° | 124.5° |
C09 | C10 | C18 | C23 | 111.2° | 55.1° |
C10 | C09 | C08 | H10 | 2.6° | 0.8° |
C09 | C10 | C12 | H11 | 140.0° | 143.5° |
O25 | C24 | N26 | H16 | 178.5° | 180.0° |
C27 | C29 | C31 | O32 | 44.5° | 38.9° |
C27 | C29 | C31 | H18 | 159.7° | 156.7° |
C29 | C27 | N26 | H16 | 71.2° | 24.9° |
C27 | C29 | C31 | H19 | 163.9° | 79.9° |
C27 | C29 | C31 | H20 | 74.8° | 157.8° |
C10 | C18 | C19 | C23 | 178.5° | 179.5° |
C10 | C18 | C19 | C20 | 179.3° | 180.0° |
C10 | C18 | C23 | C22 | 179.5° | 179.6° |
C18 | C10 | C12 | H11 | 21.7° | 25.3° |
C10 | C18 | C19 | H14 | 0.7° | 0.4° |
C10 | C18 | C23 | H15 | 0.5° | 0.5° |
O32 | C31 | C29 | H19 | 119.4° | 118.8° |
O32 | C31 | C29 | H20 | 119.4° | 119.0° |
O32 | C31 | C29 | H18 | 155.8° | 164.4° |
O32 | C31 | H19 | H20 | 121.9° | 122.3° |
C31 | O32 | C33 | H21 | 85.9° | 159.3° |
C31 | O32 | C33 | H22 | 152.8° | 78.3° |
C31 | C29 | C27 | H17 | 14.7° | 17.2° |
C29 | C31 | H19 | H20 | 121.9° | 122.3° |
C31 | C29 | C34 | H23 | 136.7° | 137.7° |
C18 | C19 | C20 | H14 | 180.0° | 179.6° |
C19 | C18 | C23 | C22 | 1.1° | 0.8° |
C18 | C19 | C20 | C21 | 0.5° | 0.1° |
C19 | C18 | C10 | H1 | 169.2° | 0.8° |
C18 | C19 | C20 | H2 | 179.5° | 179.8° |
C19 | C18 | C23 | H15 | 178.9° | 179.9° |
C23 | C18 | C19 | C20 | 0.8° | 0.5° |
C18 | C23 | C22 | H15 | 180.0° | 179.1° |
C18 | C23 | C22 | C21 | 1.0° | 0.6° |
C23 | C18 | C10 | H1 | 12.3° | 178.7° |
C18 | C23 | C22 | H4 | 179.0° | 179.5° |
C23 | C18 | C19 | H14 | 179.1° | 180.0° |
C19 | C20 | C21 | H2 | 180.0° | 179.7° |
C19 | C20 | C21 | C22 | 0.4° | 0.3° |
C19 | C20 | C21 | H3 | 179.5° | 179.7° |
C23 | C22 | C21 | C20 | 0.7° | 0.1° |
C23 | C22 | C21 | H4 | 180.0° | 179.9° |
C23 | C22 | C21 | H3 | 179.3° | 180.0° |
C20 | C21 | C22 | H3 | 180.0° | 180.0° |
C20 | C21 | C22 | H4 | 179.3° | 180.0° |
C21 | C20 | C19 | H14 | 179.4° | 179.5° |
C22 | C21 | C20 | H2 | 179.6° | 180.0° |
C21 | C22 | C23 | H15 | 179.0° | 179.7° |
H1 | C10 | C12 | H11 | 103.3° | 98.3° |
H2 | C20 | C21 | H3 | 0.5° | 0.0° |
H2 | C20 | C19 | H14 | 0.6° | 0.2° |
H3 | C21 | C22 | H4 | 0.7° | 0.1° |
H4 | C22 | C23 | H15 | 1.0° | 0.4° |
H5 | C01 | H6 | H7 | 119.9° | 120.0° |
H5 | C01 | N02 | H8 | 0.0° | 120.0° |
H6 | C01 | N02 | H8 | 120.0° | 0.0° |
H7 | C01 | N02 | H8 | 120.0° | 120.0° |
H11 | C12 | C14 | H12 | 168.2° | 68.2° |
H11 | C12 | C14 | H13 | 72.0° | 171.8° |
H16 | N26 | C27 | H17 | 143.3° | 170.3° |
H17 | C27 | C29 | H18 | 144.9° | 139.0° |
H17 | C27 | C34 | H23 | 145.1° | 139.0° |
H18 | C29 | C31 | H19 | 36.5° | 76.8° |
H18 | C29 | C31 | H20 | 84.8° | 45.5° |
H18 | C29 | C34 | H23 | 0.3° | 0.1° |
H21 | C33 | C34 | H23 | 37.0° | 76.8° |
H22 | C33 | C34 | H23 | 84.3° | 45.5° |