HFK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C09 | sing | 1.53Å | 1.53Å | |
C10 | C11 | sing | 1.53Å | 1.54Å | |
C13 | C08 | sing | 1.53Å | 1.54Å | |
C13 | C12 | sing | 1.53Å | 1.52Å | |
C15 | N14 | doub | 1.29Å | 1.45Å | |
C15 | N16 | sing | 1.38Å | 1.41Å | |
C15 | N17 | sing | 1.38Å | 1.44Å | |
C20 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
C20 | C26 | sing | 1.40Å | 1.43Å | Aromatic |
C20 | N19 | sing | 1.36Å | 1.39Å | Aromatic |
C21 | C23 | sing | 1.39Å | 1.43Å | Aromatic |
C21 | O22 | sing | 1.35Å | 1.40Å | Aromatic |
C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
C24 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
C02 | C03 | sing | 1.51Å | 1.53Å | |
C02 | C07 | sing | 1.40Å | 1.50Å | |
C02 | O01 | doub | 1.22Å | 1.22Å | |
C03 | C04 | sing | 1.53Å | 1.53Å | |
C04 | C05 | sing | 1.53Å | 1.53Å | |
C05 | C06 | sing | 1.51Å | 1.54Å | |
C06 | C07 | doub | 1.35Å | 1.48Å | |
C06 | N16 | sing | 1.37Å | 1.41Å | |
C07 | C08 | sing | 1.51Å | 1.53Å | |
C08 | C09 | sing | 1.53Å | 1.54Å | |
C08 | N14 | sing | 1.46Å | 1.47Å | |
C11 | C12 | sing | 1.53Å | 1.53Å | |
C18 | N17 | sing | 1.38Å | 1.43Å | |
C18 | N19 | doub | 1.31Å | 1.36Å | Aromatic |
C18 | O22 | sing | 1.34Å | 1.37Å | Aromatic |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C24 | H5 | sing | 1.08Å | 1.08Å | |
C26 | H6 | sing | 1.08Å | 1.08Å | |
C03 | H7 | sing | 1.09Å | 1.10Å | |
C03 | H8 | sing | 1.09Å | 1.10Å | |
C04 | H9 | sing | 1.09Å | 1.10Å | |
C04 | H10 | sing | 1.09Å | 1.10Å | |
C05 | H11 | sing | 1.09Å | 1.10Å | |
C05 | H12 | sing | 1.09Å | 1.10Å | |
C09 | H14 | sing | 1.09Å | 1.10Å | |
C09 | H15 | sing | 1.09Å | 1.10Å | |
C11 | H16 | sing | 1.09Å | 1.10Å | |
C11 | H17 | sing | 1.09Å | 1.10Å | |
C12 | H18 | sing | 1.09Å | 1.10Å | |
C12 | H19 | sing | 1.09Å | 1.10Å | |
C23 | H20 | sing | 1.08Å | 1.08Å | |
C25 | H21 | sing | 1.08Å | 1.08Å | |
N17 | H22 | sing | 0.97Å | 1.00Å | |
N16 | H13 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C09 | C10 | C11 | 116.7° | 109.5° |
C10 | C09 | C08 | 119.5° | 109.4° |
C09 | C10 | H1 | 107.6° | 109.5° |
C09 | C10 | H2 | 107.6° | 109.5° |
C10 | C09 | H14 | 106.9° | 109.5° |
C10 | C09 | H15 | 106.9° | 109.5° |
C10 | C11 | C12 | 113.6° | 109.5° |
C11 | C10 | H1 | 107.6° | 109.4° |
C11 | C10 | H2 | 107.6° | 109.5° |
C10 | C11 | H16 | 108.4° | 109.4° |
C10 | C11 | H17 | 108.4° | 109.4° |
C08 | C13 | C12 | 112.8° | 109.4° |
C13 | C08 | C07 | 115.1° | 109.0° |
C13 | C08 | C09 | 116.0° | 109.0° |
C13 | C08 | N14 | 74.7° | 109.4° |
C08 | C13 | H3 | 108.6° | 109.5° |
C08 | C13 | H4 | 108.7° | 109.5° |
C13 | C12 | C11 | 110.1° | 109.5° |
C12 | C13 | H3 | 108.6° | 109.5° |
C12 | C13 | H4 | 108.7° | 109.5° |
C13 | C12 | H18 | 109.3° | 109.5° |
C13 | C12 | H19 | 109.3° | 109.5° |
N14 | C15 | N16 | 122.0° | 121.1° |
N14 | C15 | N17 | 121.1° | 119.5° |
C15 | N14 | C08 | 121.4° | 122.9° |
N16 | C15 | N17 | 116.9° | 119.4° |
C15 | N16 | C06 | 121.2° | 119.7° |
C15 | N16 | H13 | 119.4° | 120.2° |
C15 | N17 | C18 | 123.8° | 120.0° |
C15 | N17 | H22 | 118.1° | 120.0° |
C21 | C20 | C26 | 119.9° | 119.7° |
C21 | C20 | N19 | 107.9° | 106.6° |
C20 | C21 | C23 | 120.4° | 119.8° |
C20 | C21 | O22 | 106.5° | 106.4° |
C26 | C20 | N19 | 132.1° | 133.7° |
C20 | C26 | C25 | 119.9° | 119.8° |
C20 | C26 | H6 | 120.1° | 120.1° |
C20 | N19 | C18 | 108.4° | 108.7° |
C23 | C21 | O22 | 133.0° | 133.8° |
C21 | C23 | C24 | 119.1° | 119.9° |
C21 | C23 | H20 | 120.4° | 120.0° |
C21 | O22 | C18 | 108.3° | 108.2° |
C23 | C24 | C25 | 120.6° | 120.5° |
C23 | C24 | H5 | 119.7° | 119.8° |
C24 | C23 | H20 | 120.4° | 120.1° |
C24 | C25 | C26 | 120.1° | 120.4° |
C25 | C24 | H5 | 119.7° | 119.7° |
C24 | C25 | H21 | 120.0° | 119.8° |
C25 | C26 | H6 | 120.1° | 120.1° |
C26 | C25 | H21 | 120.0° | 119.8° |
C03 | C02 | C07 | 119.9° | 121.1° |
C03 | C02 | O01 | 121.8° | 119.4° |
C02 | C03 | C04 | 112.5° | 109.0° |
C02 | C03 | H7 | 108.7° | 109.5° |
C02 | C03 | H8 | 108.7° | 109.6° |
C07 | C02 | O01 | 118.3° | 119.5° |
C02 | C07 | C06 | 119.4° | 121.1° |
C02 | C07 | C08 | 118.4° | 118.5° |
C03 | C04 | C05 | 113.3° | 108.6° |
C04 | C03 | H7 | 108.7° | 109.5° |
C04 | C03 | H8 | 108.7° | 109.5° |
C03 | C04 | H9 | 108.5° | 109.6° |
C03 | C04 | H10 | 108.5° | 109.7° |
C04 | C05 | C06 | 111.2° | 109.6° |
C05 | C04 | H9 | 108.5° | 109.6° |
C05 | C04 | H10 | 108.5° | 109.6° |
C04 | C05 | H11 | 109.1° | 109.5° |
C04 | C05 | H12 | 109.0° | 109.4° |
C05 | C06 | C07 | 120.0° | 121.2° |
C05 | C06 | N16 | 121.4° | 119.1° |
C06 | C05 | H11 | 109.0° | 109.5° |
C06 | C05 | H12 | 109.0° | 109.4° |
C07 | C06 | N16 | 118.6° | 119.7° |
C06 | C07 | C08 | 120.5° | 120.4° |
C06 | N16 | H13 | 119.4° | 120.1° |
C07 | C08 | C09 | 120.3° | 108.9° |
C07 | C08 | N14 | 113.8° | 111.1° |
C09 | C08 | N14 | 107.7° | 109.3° |
C08 | C09 | H14 | 106.9° | 109.4° |
C08 | C09 | H15 | 106.9° | 109.5° |
C12 | C11 | H16 | 108.4° | 109.5° |
C12 | C11 | H17 | 108.4° | 109.5° |
C11 | C12 | H18 | 109.3° | 109.4° |
C11 | C12 | H19 | 109.3° | 109.5° |
N17 | C18 | N19 | 127.7° | 125.0° |
N17 | C18 | O22 | 123.6° | 124.9° |
C18 | N17 | H22 | 118.1° | 120.0° |
N19 | C18 | O22 | 108.8° | 110.1° |
H1 | C10 | H2 | 109.5° | 109.5° |
H3 | C13 | H4 | 109.5° | 109.5° |
H7 | C03 | H8 | 109.5° | 109.7° |
H9 | C04 | H10 | 109.4° | 109.8° |
H11 | C05 | H12 | 109.5° | 109.4° |
H14 | C09 | H15 | 109.5° | 109.4° |
H16 | C11 | H17 | 109.5° | 109.5° |
H18 | C12 | H19 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C09 | C10 | C11 | H1 | 121.0° | 120.0° |
C09 | C10 | C11 | H2 | 121.1° | 120.0° |
C10 | C09 | C08 | C13 | 12.6° | 60.5° |
C10 | C09 | C08 | C07 | 158.7° | 179.4° |
C10 | C09 | C08 | H14 | 121.4° | 120.0° |
C10 | C09 | C08 | H15 | 121.4° | 120.0° |
C10 | C09 | C08 | N14 | 68.7° | 59.1° |
C09 | C10 | C11 | C12 | 17.7° | 59.9° |
C09 | C10 | H1 | H2 | 116.7° | 120.0° |
C10 | C09 | H14 | H15 | 115.4° | 120.1° |
C09 | C10 | C11 | H16 | 102.9° | 179.9° |
C09 | C10 | C11 | H17 | 138.3° | 60.2° |
C10 | C11 | C12 | C13 | 56.7° | 59.8° |
C11 | C10 | C09 | C08 | 16.9° | 60.3° |
C10 | C11 | C12 | H16 | 120.6° | 120.0° |
C10 | C11 | C12 | H17 | 120.6° | 120.0° |
C11 | C10 | H1 | H2 | 116.7° | 120.0° |
C11 | C10 | C09 | H14 | 104.5° | 59.6° |
C11 | C10 | C09 | H15 | 138.4° | 179.7° |
C10 | C11 | H16 | H17 | 118.1° | 119.9° |
C10 | C11 | C12 | H18 | 63.4° | 179.9° |
C10 | C11 | C12 | H19 | 176.8° | 60.2° |
C08 | C13 | C12 | H3 | 120.5° | 120.0° |
C08 | C13 | C12 | H4 | 120.5° | 120.0° |
C13 | C08 | N14 | C15 | 120.4° | 103.1° |
C13 | C08 | C07 | C02 | 93.4° | 76.2° |
C13 | C08 | C07 | C06 | 101.4° | 103.6° |
C13 | C08 | C07 | C09 | 146.4° | 118.9° |
C13 | C08 | C07 | N14 | 83.6° | 120.7° |
C13 | C08 | C09 | N14 | 81.3° | 119.6° |
C08 | C13 | C12 | C11 | 61.2° | 60.3° |
C08 | C13 | H3 | H4 | 118.5° | 120.0° |
C13 | C08 | C09 | H14 | 108.8° | 59.5° |
C13 | C08 | C09 | H15 | 134.0° | 179.5° |
C08 | C13 | C12 | H18 | 58.9° | 179.7° |
C08 | C13 | C12 | H19 | 178.7° | 59.8° |
C12 | C13 | C08 | C07 | 121.6° | 179.3° |
C12 | C13 | C08 | C09 | 26.3° | 60.5° |
C12 | C13 | C08 | N14 | 128.8° | 59.1° |
C13 | C12 | C11 | H18 | 120.1° | 120.0° |
C13 | C12 | C11 | H19 | 120.1° | 120.1° |
C12 | C13 | H3 | H4 | 118.5° | 120.0° |
C13 | C12 | C11 | H16 | 63.9° | 179.8° |
C13 | C12 | C11 | H17 | 177.3° | 60.1° |
C13 | C12 | H18 | H19 | 119.7° | 120.0° |
N14 | C15 | N16 | N17 | 179.1° | 180.0° |
N14 | C15 | N16 | C06 | 0.8° | 18.9° |
C15 | N14 | C08 | C07 | 9.3° | 17.3° |
C15 | N14 | C08 | C09 | 126.7° | 137.6° |
N14 | C15 | N17 | C18 | 1.1° | 5.2° |
N14 | C15 | N17 | H22 | 178.9° | 174.8° |
N14 | C15 | N16 | H13 | 179.2° | 161.2° |
C15 | N16 | C06 | C05 | 173.2° | 161.5° |
C15 | N16 | C06 | C07 | 9.3° | 18.4° |
C15 | N16 | C06 | H13 | 180.0° | 180.0° |
N16 | C15 | N14 | C08 | 1.2° | 0.5° |
N16 | C15 | N17 | C18 | 179.8° | 174.7° |
N16 | C15 | N17 | H22 | 0.2° | 5.2° |
N17 | C15 | N16 | C06 | 179.9° | 161.1° |
N17 | C15 | N14 | C08 | 179.7° | 179.6° |
C15 | N17 | C18 | H22 | 180.0° | 180.0° |
C15 | N17 | C18 | N19 | 12.1° | 174.8° |
C15 | N17 | C18 | O22 | 168.1° | 4.9° |
N17 | C15 | N16 | H13 | 0.1° | 18.9° |
C21 | C20 | C26 | N19 | 179.8° | 179.7° |
C20 | C21 | C23 | O22 | 179.9° | 180.0° |
C20 | C21 | C23 | C24 | 0.8° | 0.0° |
C21 | C20 | C26 | C25 | 0.4° | 0.0° |
C21 | C20 | N19 | C18 | 0.1° | 0.0° |
C20 | C21 | O22 | C18 | 0.4° | 0.4° |
C21 | C20 | C26 | H6 | 179.6° | 180.0° |
C20 | C21 | C23 | H20 | 179.2° | 180.0° |
C26 | C20 | C21 | C23 | 0.1° | 0.0° |
C26 | C20 | C21 | O22 | 179.9° | 180.0° |
C20 | C26 | C25 | C24 | 0.4° | 0.0° |
C20 | C26 | C25 | H6 | 180.0° | 180.0° |
C26 | C20 | N19 | C18 | 179.8° | 179.7° |
C20 | C26 | C25 | H21 | 179.6° | 180.0° |
N19 | C20 | C21 | C23 | 179.7° | 179.8° |
N19 | C20 | C21 | O22 | 0.2° | 0.2° |
N19 | C20 | C26 | C25 | 179.7° | 179.7° |
C20 | N19 | C18 | N17 | 179.9° | 180.0° |
C20 | N19 | C18 | O22 | 0.3° | 0.2° |
N19 | C20 | C26 | H6 | 0.2° | 0.3° |
C21 | C23 | C24 | H20 | 180.0° | 180.0° |
C21 | C23 | C24 | C25 | 0.8° | 0.0° |
C23 | C21 | O22 | C18 | 179.5° | 179.6° |
C21 | C23 | C24 | H5 | 179.2° | 180.0° |
O22 | C21 | C23 | C24 | 179.3° | 180.0° |
C21 | O22 | C18 | N17 | 179.8° | 179.9° |
C21 | O22 | C18 | N19 | 0.4° | 0.4° |
O22 | C21 | C23 | H20 | 0.7° | 0.0° |
C23 | C24 | C25 | H5 | 180.0° | 179.9° |
C23 | C24 | C25 | C26 | 0.3° | 0.0° |
C23 | C24 | C25 | H21 | 179.7° | 180.0° |
C24 | C25 | C26 | H21 | 180.0° | 180.0° |
C24 | C25 | C26 | H6 | 179.7° | 180.0° |
C25 | C24 | C23 | H20 | 179.1° | 180.0° |
C26 | C25 | C24 | H5 | 179.8° | 180.0° |
C03 | C02 | C07 | O01 | 179.8° | 179.9° |
C02 | C03 | C04 | H7 | 120.5° | 119.8° |
C02 | C03 | C04 | H8 | 120.4° | 119.9° |
C02 | C03 | C04 | C05 | 51.9° | 56.7° |
C03 | C02 | C07 | C06 | 2.2° | 0.7° |
C03 | C02 | C07 | C08 | 167.7° | 179.1° |
C02 | C03 | H7 | H8 | 118.6° | 120.3° |
C02 | C03 | C04 | H9 | 68.7° | 63.0° |
C02 | C03 | C04 | H10 | 172.5° | 176.5° |
C07 | C02 | C03 | C04 | 22.9° | 28.5° |
C02 | C07 | C06 | C05 | 0.9° | 0.0° |
C02 | C07 | C06 | C08 | 165.1° | 179.8° |
C02 | C07 | C06 | N16 | 176.7° | 179.8° |
C02 | C07 | C08 | C09 | 53.1° | 42.7° |
C02 | C07 | C08 | N14 | 177.0° | 163.1° |
C07 | C02 | C03 | H7 | 143.3° | 148.3° |
C07 | C02 | C03 | H8 | 97.6° | 91.4° |
O01 | C02 | C03 | C04 | 157.4° | 151.6° |
O01 | C02 | C07 | C06 | 177.5° | 179.2° |
O01 | C02 | C07 | C08 | 12.1° | 1.0° |
O01 | C02 | C03 | H7 | 36.9° | 31.8° |
O01 | C02 | C03 | H8 | 82.2° | 88.6° |
C03 | C04 | C05 | H9 | 120.6° | 119.7° |
C03 | C04 | C05 | H10 | 120.6° | 119.8° |
C03 | C04 | C05 | C06 | 54.5° | 57.8° |
C04 | C03 | H7 | H8 | 118.6° | 120.2° |
C03 | C04 | H9 | H10 | 118.2° | 120.5° |
C03 | C04 | C05 | H11 | 174.8° | 177.9° |
C03 | C04 | C05 | H12 | 65.7° | 62.2° |
C04 | C05 | C06 | H11 | 120.3° | 120.1° |
C04 | C05 | C06 | H12 | 120.2° | 120.0° |
C04 | C05 | C06 | C07 | 28.7° | 30.0° |
C04 | C05 | C06 | N16 | 148.9° | 150.2° |
C05 | C04 | C03 | H7 | 172.4° | 176.5° |
C05 | C04 | C03 | H8 | 68.5° | 63.2° |
C05 | C04 | H9 | H10 | 118.2° | 120.4° |
C04 | C05 | H11 | H12 | 119.2° | 119.9° |
C05 | C06 | C07 | N16 | 177.6° | 179.9° |
C05 | C06 | C07 | C08 | 164.2° | 179.8° |
C06 | C05 | C04 | H9 | 66.1° | 61.9° |
C06 | C05 | C04 | H10 | 175.1° | 177.6° |
C06 | C05 | H11 | H12 | 119.2° | 119.9° |
C05 | C06 | N16 | H13 | 6.8° | 18.5° |
C06 | C07 | C08 | C09 | 112.2° | 137.5° |
C06 | C07 | C08 | N14 | 17.7° | 17.1° |
C07 | C06 | C05 | H11 | 149.0° | 150.1° |
C07 | C06 | C05 | H12 | 91.5° | 90.0° |
C07 | C06 | N16 | H13 | 170.8° | 161.6° |
N16 | C06 | C07 | C08 | 18.2° | 0.3° |
N16 | C06 | C05 | H11 | 28.6° | 30.1° |
N16 | C06 | C05 | H12 | 90.9° | 89.8° |
C07 | C08 | C09 | N14 | 132.6° | 121.6° |
C07 | C08 | C13 | H3 | 1.1° | 59.3° |
C07 | C08 | C13 | H4 | 117.9° | 60.8° |
C07 | C08 | C09 | H14 | 37.3° | 59.4° |
C07 | C08 | C09 | H15 | 79.9° | 60.6° |
C08 | C09 | C10 | H1 | 104.1° | 59.6° |
C08 | C09 | C10 | H2 | 138.0° | 179.7° |
C09 | C08 | C13 | H3 | 146.8° | 59.5° |
C09 | C08 | C13 | H4 | 94.2° | 179.6° |
C08 | C09 | H14 | H15 | 115.5° | 120.0° |
N14 | C08 | C13 | H3 | 110.7° | 179.0° |
N14 | C08 | C13 | H4 | 8.3° | 60.9° |
N14 | C08 | C09 | H14 | 169.9° | 179.1° |
N14 | C08 | C09 | H15 | 52.7° | 61.0° |
C12 | C11 | C10 | H1 | 138.8° | 60.1° |
C12 | C11 | C10 | H2 | 103.3° | 179.9° |
C11 | C12 | C13 | H3 | 178.4° | 59.7° |
C11 | C12 | C13 | H4 | 59.4° | 179.8° |
C12 | C11 | H16 | H17 | 118.1° | 120.1° |
C11 | C12 | H18 | H19 | 119.7° | 120.0° |
N17 | C18 | N19 | O22 | 179.8° | 179.7° |
N19 | C18 | N17 | H22 | 167.9° | 5.2° |
O22 | C18 | N17 | H22 | 11.9° | 175.1° |
H1 | C10 | C09 | H14 | 134.5° | 179.6° |
H1 | C10 | C09 | H15 | 17.3° | 60.4° |
H1 | C10 | C11 | H16 | 18.2° | 59.9° |
H1 | C10 | C11 | H17 | 100.6° | 179.9° |
H2 | C10 | C09 | H14 | 16.5° | 60.4° |
H2 | C10 | C09 | H15 | 100.6° | 59.7° |
H2 | C10 | C11 | H16 | 136.1° | 60.1° |
H2 | C10 | C11 | H17 | 17.3° | 59.9° |
H3 | C13 | C12 | H18 | 61.5° | 60.3° |
H3 | C13 | C12 | H19 | 58.3° | 179.8° |
H4 | C13 | C12 | H18 | 179.4° | 59.8° |
H4 | C13 | C12 | H19 | 60.8° | 60.2° |
H5 | C24 | C23 | H20 | 0.8° | 0.0° |
H5 | C24 | C25 | H21 | 0.2° | 0.1° |
H6 | C26 | C25 | H21 | 0.3° | 0.0° |
H7 | C03 | C04 | H9 | 51.8° | 56.8° |
H7 | C03 | C04 | H10 | 67.0° | 63.7° |
H8 | C03 | C04 | H9 | 170.9° | 177.2° |
H8 | C03 | C04 | H10 | 52.1° | 56.6° |
H9 | C04 | C05 | H11 | 54.2° | 58.2° |
H9 | C04 | C05 | H12 | 173.7° | 178.1° |
H10 | C04 | C05 | H11 | 64.6° | 62.3° |
H10 | C04 | C05 | H12 | 54.9° | 57.6° |
H16 | C11 | C12 | H18 | 176.0° | 60.2° |
H16 | C11 | C12 | H19 | 56.2° | 59.8° |
H17 | C11 | C12 | H18 | 57.2° | 59.9° |
H17 | C11 | C12 | H19 | 62.6° | 179.8° |