3J9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C21 | C9 | sing | 1.53Å | 1.55Å | |
C19 | C20 | sing | 1.53Å | 1.56Å | |
C19 | C18 | sing | 1.53Å | 1.56Å | |
C20 | C9 | sing | 1.53Å | 1.54Å | |
C9 | O8 | sing | 1.43Å | 1.43Å | |
C9 | C10 | sing | 1.53Å | 1.55Å | |
C12 | O13 | sing | 1.45Å | 1.44Å | |
C12 | C11 | sing | 1.54Å | 1.55Å | |
C18 | O17 | sing | 1.43Å | 1.44Å | |
O17 | C10 | sing | 1.43Å | 1.43Å | |
O8 | C5 | sing | 1.36Å | 1.38Å | |
O13 | C14 | sing | 1.35Å | 1.36Å | |
C10 | C11 | sing | 1.52Å | 1.54Å | |
C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
C5 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
C11 | C4 | sing | 1.50Å | 1.54Å | |
C11 | N15 | sing | 1.48Å | 1.45Å | |
C6 | C1 | sing | 1.38Å | 1.42Å | Aromatic |
C4 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
C26 | C25 | doub | 1.39Å | 1.42Å | Aromatic |
C26 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
C3 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
C14 | N15 | doub | 1.30Å | 1.33Å | |
C14 | N16 | sing | 1.37Å | 1.34Å | |
C2 | C7 | sing | 1.48Å | 1.42Å | |
C25 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
C7 | C22 | doub | 1.40Å | 1.42Å | Aromatic |
C24 | N23 | doub | 1.32Å | 1.35Å | Aromatic |
C22 | N23 | sing | 1.32Å | 1.35Å | Aromatic |
C22 | F27 | sing | 1.35Å | 1.34Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.08Å | 1.08Å | |
C10 | H4 | sing | 1.10Å | 1.10Å | |
C12 | H5 | sing | 1.09Å | 1.10Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
N16 | H7 | sing | 0.97Å | 1.00Å | |
N16 | H8 | sing | 0.97Å | 1.00Å | |
C18 | H9 | sing | 1.09Å | 1.10Å | |
C18 | H10 | sing | 1.09Å | 1.10Å | |
C19 | H11 | sing | 1.10Å | 1.10Å | |
C19 | H12 | sing | 1.09Å | 1.10Å | |
C20 | H13 | sing | 1.09Å | 1.10Å | |
C20 | H14 | sing | 1.09Å | 1.10Å | |
C21 | H15 | sing | 1.09Å | 1.10Å | |
C21 | H16 | sing | 1.09Å | 1.10Å | |
C21 | H17 | sing | 1.09Å | 1.10Å | |
C24 | H18 | sing | 1.08Å | 1.08Å | |
C25 | H19 | sing | 1.08Å | 1.08Å | |
C26 | H20 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C21 | C9 | C20 | 111.0° | 109.4° |
C21 | C9 | O8 | 108.6° | 109.5° |
C21 | C9 | C10 | 111.8° | 111.6° |
C9 | C21 | H15 | 109.5° | 109.4° |
C9 | C21 | H16 | 109.5° | 109.5° |
C9 | C21 | H17 | 109.5° | 109.5° |
C20 | C19 | C18 | 112.1° | 110.7° |
C19 | C20 | C9 | 111.3° | 110.0° |
C20 | C19 | H11 | 108.8° | 108.8° |
C20 | C19 | H12 | 108.8° | 110.4° |
C19 | C20 | H13 | 109.0° | 109.5° |
C19 | C20 | H14 | 109.0° | 109.8° |
C19 | C18 | O17 | 110.5° | 110.1° |
C19 | C18 | H9 | 109.2° | 109.6° |
C19 | C18 | H10 | 109.2° | 109.5° |
C18 | C19 | H11 | 108.8° | 108.8° |
C18 | C19 | H12 | 108.8° | 109.9° |
C20 | C9 | O8 | 108.1° | 109.3° |
C20 | C9 | C10 | 109.0° | 108.2° |
C9 | C20 | H13 | 109.0° | 109.1° |
C9 | C20 | H14 | 109.0° | 109.3° |
O8 | C9 | C10 | 108.2° | 108.8° |
C9 | O8 | C5 | 119.1° | 116.8° |
C9 | C10 | O17 | 111.4° | 108.6° |
C9 | C10 | C11 | 113.3° | 111.8° |
C9 | C10 | H4 | 106.0° | 108.5° |
O13 | C12 | C11 | 105.7° | 101.1° |
C12 | O13 | C14 | 108.3° | 107.3° |
O13 | C12 | H5 | 110.4° | 110.7° |
O13 | C12 | H6 | 110.4° | 110.4° |
C12 | C11 | C10 | 115.4° | 111.9° |
C12 | C11 | C4 | 110.4° | 111.3° |
C12 | C11 | N15 | 102.1° | 101.9° |
C11 | C12 | H5 | 110.4° | 111.2° |
C11 | C12 | H6 | 110.4° | 112.2° |
C18 | O17 | C10 | 114.8° | 112.7° |
O17 | C18 | H9 | 109.2° | 109.3° |
O17 | C18 | H10 | 109.2° | 109.2° |
O17 | C10 | C11 | 112.2° | 111.1° |
O17 | C10 | H4 | 107.4° | 107.7° |
O8 | C5 | C6 | 118.8° | 118.7° |
O8 | C5 | C4 | 121.4° | 121.0° |
O13 | C14 | N15 | 112.8° | 113.7° |
O13 | C14 | N16 | 117.1° | 123.0° |
C10 | C11 | C4 | 110.5° | 112.8° |
C10 | C11 | N15 | 105.2° | 109.8° |
C11 | C10 | H4 | 106.1° | 109.0° |
C6 | C5 | C4 | 119.8° | 120.2° |
C5 | C6 | C1 | 120.6° | 120.3° |
C5 | C6 | H3 | 119.7° | 119.9° |
C5 | C4 | C11 | 121.3° | 121.6° |
C5 | C4 | C3 | 119.3° | 119.5° |
C4 | C11 | N15 | 112.9° | 108.6° |
C11 | C4 | C3 | 119.4° | 118.9° |
C11 | N15 | C14 | 110.9° | 108.2° |
C6 | C1 | C2 | 119.8° | 119.7° |
C6 | C1 | H1 | 120.1° | 120.1° |
C1 | C6 | H3 | 119.7° | 119.8° |
C4 | C3 | C2 | 121.2° | 120.4° |
C4 | C3 | H2 | 119.4° | 119.8° |
C25 | C26 | C7 | 118.8° | 118.3° |
C26 | C25 | C24 | 119.3° | 119.4° |
C26 | C25 | H19 | 120.4° | 120.3° |
C25 | C26 | H20 | 120.6° | 120.9° |
C26 | C7 | C2 | 118.3° | 120.5° |
C26 | C7 | C22 | 117.2° | 119.0° |
C7 | C26 | H20 | 120.6° | 120.8° |
C1 | C2 | C3 | 119.1° | 119.8° |
C1 | C2 | C7 | 121.8° | 120.1° |
C2 | C1 | H1 | 120.1° | 120.1° |
C3 | C2 | C7 | 119.0° | 120.1° |
C2 | C3 | H2 | 119.4° | 119.8° |
N15 | C14 | N16 | 128.8° | 123.3° |
C14 | N16 | H7 | 120.0° | 120.0° |
C14 | N16 | H8 | 120.0° | 120.0° |
C2 | C7 | C22 | 124.4° | 120.5° |
C25 | C24 | N23 | 122.0° | 121.1° |
C25 | C24 | H18 | 119.0° | 119.5° |
C24 | C25 | H19 | 120.3° | 120.3° |
C7 | C22 | N23 | 124.0° | 120.5° |
C7 | C22 | F27 | 120.2° | 119.8° |
C24 | N23 | C22 | 118.8° | 121.8° |
N23 | C24 | H18 | 119.0° | 119.5° |
N23 | C22 | F27 | 115.8° | 119.7° |
H5 | C12 | H6 | 109.5° | 110.9° |
H7 | N16 | H8 | 120.0° | 120.0° |
H9 | C18 | H10 | 109.5° | 109.2° |
H11 | C19 | H12 | 109.5° | 108.2° |
H13 | C20 | H14 | 109.5° | 109.2° |
H15 | C21 | H16 | 109.4° | 109.5° |
H15 | C21 | H17 | 109.5° | 109.5° |
H16 | C21 | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C21 | C9 | C20 | C19 | 72.2° | 65.7° |
C21 | C9 | C20 | O8 | 119.0° | 119.9° |
C21 | C9 | C20 | C10 | 123.6° | 121.8° |
C21 | C9 | O8 | C10 | 121.6° | 122.2° |
C21 | C9 | C10 | O17 | 66.3° | 59.3° |
C21 | C9 | O8 | C5 | 71.9° | 67.5° |
C21 | C9 | C10 | C11 | 61.2° | 63.7° |
C21 | C9 | C10 | H4 | 177.2° | 176.0° |
C21 | C9 | C20 | H13 | 167.5° | 54.5° |
C21 | C9 | C20 | H14 | 48.1° | 173.8° |
C9 | C21 | H15 | H16 | 120.0° | 120.0° |
C9 | C21 | H15 | H17 | 120.0° | 120.0° |
C9 | C21 | H16 | H17 | 120.0° | 120.0° |
C20 | C19 | C18 | H11 | 120.4° | 119.5° |
C20 | C19 | C18 | H12 | 120.4° | 122.1° |
C19 | C20 | C9 | H13 | 120.3° | 120.2° |
C19 | C20 | C9 | H14 | 120.3° | 120.5° |
C19 | C20 | C9 | O8 | 168.8° | 174.4° |
C19 | C20 | C9 | C10 | 51.4° | 56.0° |
C20 | C19 | C18 | O17 | 50.1° | 53.9° |
C20 | C19 | C18 | H9 | 170.3° | 66.3° |
C20 | C19 | C18 | H10 | 70.0° | 173.9° |
C20 | C19 | H11 | H12 | 118.8° | 119.9° |
C19 | C20 | H13 | H14 | 119.1° | 120.2° |
C18 | C19 | C20 | C9 | 49.3° | 52.8° |
C19 | C18 | O17 | H9 | 120.2° | 120.4° |
C19 | C18 | O17 | H10 | 120.1° | 120.2° |
C19 | C18 | O17 | C10 | 57.2° | 61.3° |
C19 | C18 | H9 | H10 | 119.5° | 119.9° |
C18 | C19 | H11 | H12 | 118.8° | 119.4° |
C18 | C19 | C20 | H13 | 71.0° | 172.7° |
C18 | C19 | C20 | H14 | 169.6° | 67.4° |
C20 | C9 | O8 | C10 | 117.9° | 118.0° |
C20 | C9 | C10 | O17 | 56.8° | 61.1° |
C20 | C9 | O8 | C5 | 167.6° | 172.7° |
C20 | C9 | C10 | C11 | 175.6° | 175.9° |
C20 | C9 | C10 | H4 | 59.7° | 55.6° |
C9 | C20 | C19 | H11 | 71.1° | 172.4° |
C9 | C20 | C19 | H12 | 169.7° | 69.1° |
C9 | C20 | H13 | H14 | 119.2° | 119.3° |
C20 | C9 | C21 | H15 | 180.0° | 59.8° |
C20 | C9 | C21 | H16 | 60.0° | 60.2° |
C20 | C9 | C21 | H17 | 60.0° | 179.8° |
O8 | C9 | C10 | O17 | 174.1° | 179.8° |
O8 | C9 | C10 | C11 | 58.3° | 57.2° |
C9 | O8 | C5 | C6 | 157.7° | 153.3° |
C9 | O8 | C5 | C4 | 22.6° | 25.5° |
O8 | C9 | C10 | H4 | 57.6° | 63.1° |
O8 | C9 | C20 | H13 | 48.5° | 65.4° |
O8 | C9 | C20 | H14 | 70.9° | 53.9° |
O8 | C9 | C21 | H15 | 61.3° | 60.0° |
O8 | C9 | C21 | H16 | 58.7° | 180.0° |
O8 | C9 | C21 | H17 | 178.7° | 60.0° |
C9 | C10 | C11 | C12 | 87.0° | 94.7° |
C9 | C10 | O17 | C18 | 61.7° | 65.3° |
C9 | C10 | O17 | C11 | 128.2° | 123.4° |
C9 | C10 | O17 | H4 | 115.7° | 117.2° |
C10 | C9 | O8 | C5 | 49.7° | 54.7° |
C9 | C10 | C11 | H4 | 115.9° | 120.0° |
C9 | C10 | C11 | C4 | 39.1° | 31.7° |
C9 | C10 | C11 | N15 | 161.2° | 153.0° |
C10 | C9 | C20 | H13 | 68.9° | 176.2° |
C10 | C9 | C20 | H14 | 171.7° | 64.5° |
C10 | C9 | C21 | H15 | 58.0° | 179.5° |
C10 | C9 | C21 | H16 | 178.0° | 59.5° |
C10 | C9 | C21 | H17 | 62.0° | 60.5° |
O13 | C12 | C11 | H5 | 119.4° | 117.6° |
O13 | C12 | C11 | H6 | 119.4° | 117.6° |
O13 | C12 | C11 | C10 | 116.0° | 91.6° |
O13 | C12 | C11 | C4 | 117.8° | 141.1° |
O13 | C12 | C11 | N15 | 2.5° | 25.6° |
C12 | O13 | C14 | N15 | 1.1° | 18.3° |
C12 | O13 | C14 | N16 | 169.6° | 161.7° |
O13 | C12 | H5 | H6 | 121.7° | 122.9° |
C12 | C11 | C10 | O17 | 40.1° | 26.8° |
C11 | C12 | O13 | C14 | 1.0° | 26.9° |
C12 | C11 | C10 | C4 | 126.1° | 126.4° |
C12 | C11 | C10 | N15 | 111.7° | 112.3° |
C12 | C11 | C4 | C5 | 117.9° | 124.4° |
C12 | C11 | C4 | N15 | 113.6° | 111.3° |
C12 | C11 | C4 | C3 | 60.7° | 56.4° |
C12 | C11 | N15 | C14 | 3.3° | 16.7° |
C12 | C11 | C10 | H4 | 157.1° | 145.4° |
C11 | C12 | H5 | H6 | 121.8° | 125.5° |
C18 | O17 | C10 | C11 | 170.1° | 171.2° |
C18 | O17 | C10 | H4 | 54.0° | 51.9° |
O17 | C18 | H9 | H10 | 119.6° | 119.4° |
O17 | C18 | C19 | H11 | 70.3° | 173.5° |
O17 | C18 | C19 | H12 | 170.5° | 68.2° |
O17 | C10 | C11 | H4 | 116.9° | 118.5° |
O17 | C10 | C11 | C4 | 166.2° | 153.2° |
O17 | C10 | C11 | N15 | 71.6° | 85.5° |
C10 | O17 | C18 | H9 | 177.3° | 59.1° |
C10 | O17 | C18 | H10 | 63.0° | 178.5° |
O8 | C5 | C6 | C4 | 179.6° | 178.8° |
O8 | C5 | C4 | C11 | 1.4° | 2.6° |
O8 | C5 | C6 | C1 | 179.8° | 178.8° |
O8 | C5 | C4 | C3 | 180.0° | 178.3° |
O8 | C5 | C6 | H3 | 0.2° | 1.5° |
O13 | C14 | N15 | C11 | 3.0° | 0.1° |
O13 | C14 | N15 | N16 | 166.8° | 180.0° |
C14 | O13 | C12 | H5 | 118.4° | 91.0° |
C14 | O13 | C12 | H6 | 120.4° | 145.8° |
O13 | C14 | N16 | H7 | 0.0° | 0.0° |
O13 | C14 | N16 | H8 | 180.0° | 180.0° |
C10 | C11 | C4 | C5 | 10.9° | 2.2° |
C10 | C11 | C4 | N15 | 117.5° | 122.0° |
C10 | C11 | C4 | C3 | 170.5° | 176.9° |
C10 | C11 | N15 | C14 | 124.2° | 102.0° |
C10 | C11 | C12 | H5 | 3.4° | 150.8° |
C10 | C11 | C12 | H6 | 124.6° | 26.0° |
C6 | C5 | C4 | C11 | 179.0° | 178.7° |
C5 | C6 | C1 | H3 | 180.0° | 179.7° |
C6 | C5 | C4 | C3 | 0.4° | 0.5° |
C5 | C6 | C1 | C2 | 0.6° | 0.4° |
C5 | C6 | C1 | H1 | 179.4° | 179.8° |
C5 | C4 | C11 | C3 | 178.6° | 179.1° |
C5 | C4 | C11 | N15 | 128.4° | 124.2° |
C4 | C5 | C6 | C1 | 0.2° | 0.0° |
C5 | C4 | C3 | C2 | 1.0° | 0.5° |
C5 | C4 | C3 | H2 | 179.1° | 179.7° |
C4 | C5 | C6 | H3 | 179.8° | 179.7° |
C11 | C4 | C3 | C2 | 179.6° | 178.6° |
C4 | C11 | N15 | C14 | 115.2° | 134.1° |
C11 | C4 | C3 | H2 | 0.4° | 1.2° |
C4 | C11 | C10 | H4 | 76.8° | 88.3° |
C4 | C11 | C12 | H5 | 122.8° | 23.6° |
C4 | C11 | C12 | H6 | 1.6° | 101.2° |
N15 | C11 | C4 | C3 | 53.0° | 54.9° |
C11 | N15 | C14 | N16 | 169.8° | 179.9° |
N15 | C11 | C10 | H4 | 45.4° | 33.0° |
N15 | C11 | C12 | H5 | 116.9° | 92.0° |
N15 | C11 | C12 | H6 | 121.9° | 143.2° |
C6 | C1 | C2 | H1 | 180.0° | 179.8° |
C6 | C1 | C2 | C3 | 1.1° | 0.3° |
C6 | C1 | C2 | C7 | 177.6° | 179.7° |
C4 | C3 | C2 | C1 | 1.3° | 0.1° |
C4 | C3 | C2 | H2 | 180.0° | 179.8° |
C4 | C3 | C2 | C7 | 177.9° | 179.9° |
C25 | C26 | C7 | H20 | 180.0° | 179.6° |
C25 | C26 | C7 | C2 | 178.8° | 179.8° |
C26 | C25 | C24 | H19 | 180.0° | 179.8° |
C25 | C26 | C7 | C22 | 1.7° | 0.4° |
C26 | C25 | C24 | N23 | 0.1° | 0.2° |
C26 | C25 | C24 | H18 | 179.9° | 179.7° |
C26 | C7 | C2 | C1 | 55.2° | 50.3° |
C26 | C7 | C2 | C3 | 121.3° | 129.7° |
C26 | C7 | C2 | C22 | 176.9° | 179.8° |
C7 | C26 | C25 | C24 | 1.3° | 0.4° |
C26 | C7 | C22 | N23 | 1.1° | 0.2° |
C26 | C7 | C22 | F27 | 179.6° | 179.8° |
C7 | C26 | C25 | H19 | 178.7° | 179.7° |
C1 | C2 | C3 | C7 | 176.6° | 180.0° |
C1 | C2 | C7 | C22 | 127.9° | 129.9° |
C1 | C2 | C3 | H2 | 178.7° | 179.9° |
C2 | C1 | C6 | H3 | 179.4° | 179.9° |
C3 | C2 | C7 | C22 | 55.6° | 50.1° |
C3 | C2 | C1 | H1 | 178.9° | 179.9° |
N15 | C14 | N16 | H7 | 166.3° | 180.0° |
N15 | C14 | N16 | H8 | 13.7° | 0.0° |
C14 | N16 | H7 | H8 | 180.0° | 180.0° |
C2 | C7 | C22 | N23 | 178.0° | 180.0° |
C2 | C7 | C22 | F27 | 2.6° | 0.1° |
C7 | C2 | C1 | H1 | 2.4° | 0.1° |
C7 | C2 | C3 | H2 | 2.1° | 0.1° |
C2 | C7 | C26 | H20 | 1.2° | 0.2° |
C25 | C24 | N23 | H18 | 180.0° | 179.9° |
C25 | C24 | N23 | C22 | 0.6° | 0.1° |
C24 | C25 | C26 | H20 | 178.7° | 180.0° |
C7 | C22 | N23 | C24 | 0.1° | 0.1° |
C7 | C22 | N23 | F27 | 179.4° | 179.9° |
C22 | C7 | C26 | H20 | 178.3° | 180.0° |
C24 | N23 | C22 | F27 | 179.3° | 180.0° |
N23 | C24 | C25 | H19 | 179.9° | 180.0° |
C22 | N23 | C24 | H18 | 179.4° | 180.0° |
H1 | C1 | C6 | H3 | 0.6° | 0.1° |
H9 | C18 | C19 | H11 | 49.9° | 53.3° |
H9 | C18 | C19 | H12 | 69.3° | 171.6° |
H10 | C18 | C19 | H11 | 169.6° | 66.5° |
H10 | C18 | C19 | H12 | 50.3° | 51.8° |
H11 | C19 | C20 | H13 | 168.7° | 67.7° |
H11 | C19 | C20 | H14 | 49.2° | 52.1° |
H12 | C19 | C20 | H13 | 49.4° | 50.8° |
H12 | C19 | C20 | H14 | 70.0° | 170.7° |
H15 | C21 | H16 | H17 | 120.0° | 120.1° |
H18 | C24 | C25 | H19 | 0.1° | 0.1° |
H19 | C25 | C26 | H20 | 1.3° | 0.2° |