KYF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C14 | C13 | sing | 1.53Å | 1.51Å | |
N12 | C13 | sing | 1.47Å | 1.49Å | |
N12 | C02 | sing | 1.35Å | 1.50Å | |
C13 | C15 | sing | 1.53Å | 1.52Å | |
C13 | C16 | sing | 1.51Å | 1.60Å | |
C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
C23 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
C22 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
N20 | C16 | sing | 1.31Å | 1.35Å | Aromatic |
N20 | C19 | doub | 1.30Å | 1.33Å | Aromatic |
C02 | O03 | sing | 1.35Å | 1.42Å | |
C02 | O01 | doub | 1.21Å | 1.23Å | |
O03 | C04 | sing | 1.45Å | 1.44Å | |
C16 | C17 | doub | 1.34Å | 1.39Å | Aromatic |
F25 | C24 | sing | 1.35Å | 1.39Å | |
C24 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
C21 | C19 | sing | 1.48Å | 1.41Å | |
C21 | C27 | doub | 1.40Å | 1.40Å | Aromatic |
C19 | S18 | sing | 1.76Å | 1.75Å | Aromatic |
C05 | C04 | sing | 1.54Å | 1.52Å | |
C05 | N06 | sing | 1.47Å | 1.30Å | |
C04 | C09 | sing | 1.53Å | 1.56Å | |
C17 | S18 | sing | 1.76Å | 1.76Å | Aromatic |
C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
C08 | C07 | sing | 1.54Å | 1.53Å | |
C08 | C09 | sing | 1.53Å | 1.32Å | |
C07 | N06 | sing | 1.47Å | 1.52Å | |
N06 | C11 | sing | 1.47Å | 1.22Å | |
C09 | C10 | sing | 1.53Å | 1.44Å | |
C11 | C10 | sing | 1.53Å | 1.66Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
N12 | H3 | sing | 0.97Å | 1.00Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C15 | H5 | sing | 1.09Å | 1.10Å | |
C15 | H6 | sing | 1.09Å | 1.10Å | |
C17 | H7 | sing | 1.08Å | 1.08Å | |
C22 | H8 | sing | 1.08Å | 1.08Å | |
C26 | H9 | sing | 1.08Å | 1.08Å | |
C04 | H10 | sing | 1.09Å | 1.10Å | |
C05 | H11 | sing | 1.09Å | 1.10Å | |
C05 | H12 | sing | 1.09Å | 1.10Å | |
C07 | H13 | sing | 1.09Å | 1.10Å | |
C07 | H14 | sing | 1.09Å | 1.10Å | |
C08 | H15 | sing | 1.09Å | 1.10Å | |
C08 | H16 | sing | 1.09Å | 1.10Å | |
C09 | H17 | sing | 1.09Å | 1.10Å | |
C11 | H18 | sing | 1.09Å | 1.10Å | |
C11 | H19 | sing | 1.09Å | 1.10Å | |
C14 | H20 | sing | 1.09Å | 1.10Å | |
C14 | H21 | sing | 1.09Å | 1.10Å | |
C14 | H22 | sing | 1.09Å | 1.10Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C27 | H24 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C14 | C13 | N12 | 108.8° | 109.5° |
C14 | C13 | C15 | 108.7° | 109.5° |
C14 | C13 | C16 | 109.2° | 109.5° |
C13 | C14 | H20 | 109.5° | 109.5° |
C13 | C14 | H21 | 109.5° | 109.5° |
C13 | C14 | H22 | 109.5° | 109.5° |
C13 | N12 | C02 | 121.2° | 120.0° |
N12 | C13 | C15 | 111.1° | 109.5° |
N12 | C13 | C16 | 109.2° | 109.5° |
C13 | N12 | H3 | 119.4° | 120.0° |
N12 | C02 | O03 | 120.3° | 120.0° |
N12 | C02 | O01 | 120.0° | 120.0° |
C02 | N12 | H3 | 119.4° | 120.0° |
C15 | C13 | C16 | 109.7° | 109.5° |
C13 | C15 | H4 | 109.5° | 109.4° |
C13 | C15 | H5 | 109.5° | 109.5° |
C13 | C15 | H6 | 109.4° | 109.5° |
C13 | C16 | N20 | 120.9° | 122.0° |
C13 | C16 | C17 | 122.3° | 122.1° |
C22 | C23 | C24 | 119.9° | 120.1° |
C23 | C22 | C21 | 120.2° | 119.9° |
C23 | C22 | H8 | 119.9° | 120.0° |
C22 | C23 | H23 | 120.1° | 119.9° |
C23 | C24 | F25 | 119.9° | 119.9° |
C23 | C24 | C26 | 120.0° | 120.2° |
C24 | C23 | H23 | 120.1° | 120.0° |
C22 | C21 | C19 | 119.7° | 120.1° |
C22 | C21 | C27 | 119.9° | 119.8° |
C21 | C22 | H8 | 119.9° | 120.1° |
C16 | N20 | C19 | 117.3° | 117.0° |
N20 | C16 | C17 | 116.8° | 115.9° |
N20 | C19 | C21 | 125.9° | 125.5° |
N20 | C19 | S18 | 106.7° | 109.1° |
O03 | C02 | O01 | 119.8° | 120.0° |
C02 | O03 | C04 | 113.9° | 117.0° |
O03 | C04 | C05 | 109.2° | 109.8° |
O03 | C04 | C09 | 110.0° | 109.6° |
O03 | C04 | H10 | 109.7° | 109.6° |
C16 | C17 | S18 | 104.2° | 108.2° |
C16 | C17 | H7 | 127.9° | 125.9° |
F25 | C24 | C26 | 120.1° | 119.9° |
C24 | C26 | C27 | 120.2° | 120.1° |
C24 | C26 | H9 | 119.9° | 119.9° |
C19 | C21 | C27 | 120.4° | 120.1° |
C21 | C19 | S18 | 127.5° | 125.4° |
C21 | C27 | C26 | 119.9° | 119.8° |
C21 | C27 | H24 | 120.0° | 120.1° |
C19 | S18 | C17 | 95.0° | 89.8° |
C04 | C05 | N06 | 112.4° | 109.3° |
C05 | C04 | C09 | 111.2° | 108.8° |
C05 | C04 | H10 | 108.6° | 109.5° |
C04 | C05 | H11 | 108.7° | 109.5° |
C04 | C05 | H12 | 108.7° | 109.5° |
C05 | N06 | C07 | 113.0° | 111.0° |
C05 | N06 | C11 | 107.0° | 111.0° |
N06 | C05 | H11 | 108.7° | 109.4° |
N06 | C05 | H12 | 108.7° | 109.7° |
C04 | C09 | C08 | 112.3° | 108.6° |
C04 | C09 | C10 | 88.8° | 108.6° |
C09 | C04 | H10 | 108.1° | 109.6° |
C04 | C09 | H17 | 110.8° | 110.1° |
S18 | C17 | H7 | 127.9° | 125.9° |
C27 | C26 | H9 | 119.9° | 119.9° |
C26 | C27 | H24 | 120.0° | 120.1° |
C07 | C08 | C09 | 112.0° | 108.8° |
C08 | C07 | N06 | 111.7° | 109.3° |
C08 | C07 | H13 | 108.9° | 109.4° |
C08 | C07 | H14 | 108.9° | 109.6° |
C07 | C08 | H15 | 108.8° | 109.6° |
C07 | C08 | H16 | 108.8° | 109.6° |
C08 | C09 | C10 | 114.7° | 108.6° |
C09 | C08 | H15 | 108.8° | 109.5° |
C09 | C08 | H16 | 108.8° | 109.6° |
C08 | C09 | H17 | 114.8° | 110.7° |
C07 | N06 | C11 | 106.3° | 111.1° |
N06 | C07 | H13 | 108.9° | 109.5° |
N06 | C07 | H14 | 108.9° | 109.5° |
N06 | C11 | C10 | 110.4° | 109.4° |
N06 | C11 | H18 | 109.3° | 109.5° |
N06 | C11 | H19 | 109.3° | 109.5° |
C09 | C10 | C11 | 110.5° | 108.9° |
C09 | C10 | H1 | 109.2° | 109.5° |
C09 | C10 | H2 | 109.2° | 109.6° |
C10 | C09 | H17 | 112.7° | 110.1° |
C11 | C10 | H1 | 109.2° | 109.6° |
C11 | C10 | H2 | 109.2° | 109.6° |
C10 | C11 | H18 | 109.2° | 109.5° |
C10 | C11 | H19 | 109.2° | 109.5° |
H1 | C10 | H2 | 109.5° | 109.6° |
H4 | C15 | H5 | 109.4° | 109.5° |
H4 | C15 | H6 | 109.5° | 109.4° |
H5 | C15 | H6 | 109.5° | 109.5° |
H11 | C05 | H12 | 109.4° | 109.5° |
H13 | C07 | H14 | 109.5° | 109.5° |
H15 | C08 | H16 | 109.5° | 109.7° |
H18 | C11 | H19 | 109.5° | 109.5° |
H20 | C14 | H21 | 109.5° | 109.5° |
H20 | C14 | H22 | 109.5° | 109.4° |
H21 | C14 | H22 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C14 | C13 | N12 | C15 | 119.7° | 120.0° |
C14 | C13 | N12 | C16 | 119.2° | 120.0° |
C14 | C13 | N12 | C02 | 170.5° | 60.0° |
C14 | C13 | C15 | C16 | 119.4° | 120.0° |
C14 | C13 | C16 | N20 | 46.9° | 120.0° |
C14 | C13 | C16 | C17 | 132.4° | 60.0° |
C14 | C13 | N12 | H3 | 9.5° | 120.0° |
C14 | C13 | C15 | H4 | 180.0° | 60.0° |
C14 | C13 | C15 | H5 | 60.0° | 60.0° |
C14 | C13 | C15 | H6 | 60.0° | 180.0° |
C13 | C14 | H20 | H21 | 120.0° | 120.0° |
C13 | C14 | H20 | H22 | 120.0° | 120.0° |
C13 | C14 | H21 | H22 | 120.0° | 120.0° |
C13 | N12 | C02 | H3 | 180.0° | 180.0° |
N12 | C13 | C15 | C16 | 120.9° | 120.0° |
N12 | C13 | C16 | N20 | 72.0° | 0.0° |
C13 | N12 | C02 | O03 | 121.1° | 180.0° |
C13 | N12 | C02 | O01 | 58.4° | 0.0° |
N12 | C13 | C16 | C17 | 108.7° | 180.0° |
N12 | C13 | C15 | H4 | 60.2° | 60.0° |
N12 | C13 | C15 | H5 | 59.7° | 180.0° |
N12 | C13 | C15 | H6 | 179.8° | 60.0° |
N12 | C13 | C14 | H20 | 180.0° | 60.0° |
N12 | C13 | C14 | H21 | 60.0° | 180.0° |
N12 | C13 | C14 | H22 | 60.0° | 60.0° |
C02 | N12 | C13 | C15 | 69.9° | 60.0° |
C02 | N12 | C13 | C16 | 51.3° | 180.0° |
N12 | C02 | O03 | O01 | 179.5° | 180.0° |
N12 | C02 | O03 | C04 | 158.1° | 180.0° |
C15 | C13 | C16 | N20 | 166.0° | 120.0° |
C15 | C13 | C16 | C17 | 13.3° | 60.0° |
C15 | C13 | N12 | H3 | 110.1° | 120.0° |
C13 | C15 | H4 | H5 | 120.0° | 120.0° |
C13 | C15 | H4 | H6 | 120.0° | 120.0° |
C13 | C15 | H5 | H6 | 120.0° | 120.1° |
C15 | C13 | C14 | H20 | 58.8° | 180.0° |
C15 | C13 | C14 | H21 | 61.2° | 60.0° |
C15 | C13 | C14 | H22 | 178.9° | 60.0° |
C13 | C16 | N20 | C17 | 179.3° | 180.0° |
C13 | C16 | N20 | C19 | 179.8° | 180.0° |
C13 | C16 | C17 | S18 | 179.8° | 180.0° |
C16 | C13 | N12 | H3 | 128.7° | 0.0° |
C16 | C13 | C15 | H4 | 60.6° | 180.0° |
C16 | C13 | C15 | H5 | 179.4° | 60.0° |
C16 | C13 | C15 | H6 | 59.4° | 60.0° |
C13 | C16 | C17 | H7 | 0.2° | 0.3° |
C16 | C13 | C14 | H20 | 60.9° | 60.0° |
C16 | C13 | C14 | H21 | 179.1° | 60.0° |
C16 | C13 | C14 | H22 | 59.2° | 180.0° |
C22 | C23 | C24 | H23 | 180.0° | 180.0° |
C23 | C22 | C21 | H8 | 180.0° | 180.0° |
C22 | C23 | C24 | F25 | 180.0° | 180.0° |
C22 | C23 | C24 | C26 | 0.0° | 0.3° |
C23 | C22 | C21 | C19 | 179.9° | 180.0° |
C23 | C22 | C21 | C27 | 0.1° | 0.3° |
C24 | C23 | C22 | C21 | 0.1° | 0.0° |
C23 | C24 | F25 | C26 | 180.0° | 179.7° |
C23 | C24 | C26 | C27 | 0.1° | 0.3° |
C24 | C23 | C22 | H8 | 180.0° | 180.0° |
C23 | C24 | C26 | H9 | 180.0° | 180.0° |
C22 | C21 | C19 | N20 | 0.5° | 0.3° |
C22 | C21 | C19 | C27 | 179.8° | 179.7° |
C22 | C21 | C19 | S18 | 179.6° | 179.7° |
C22 | C21 | C27 | C26 | 0.1° | 0.3° |
C21 | C22 | C23 | H23 | 179.9° | 180.0° |
C22 | C21 | C27 | H24 | 179.9° | 179.8° |
C16 | N20 | C19 | C21 | 179.9° | 180.0° |
C16 | N20 | C19 | S18 | 0.1° | 0.0° |
N20 | C16 | C17 | S18 | 0.4° | 0.0° |
N20 | C16 | C17 | H7 | 179.5° | 179.8° |
C19 | N20 | C16 | C17 | 0.4° | 0.0° |
N20 | C19 | C21 | S18 | 179.9° | 179.9° |
N20 | C19 | C21 | C27 | 179.3° | 180.0° |
N20 | C19 | S18 | C17 | 0.1° | 0.0° |
C02 | O03 | C04 | C05 | 166.6° | 90.6° |
C02 | O03 | C04 | C09 | 71.0° | 150.0° |
O03 | C02 | N12 | H3 | 59.0° | 0.0° |
C02 | O03 | C04 | H10 | 47.8° | 29.8° |
O01 | C02 | O03 | C04 | 21.4° | 0.0° |
O01 | C02 | N12 | H3 | 121.6° | 180.0° |
O03 | C04 | C05 | C09 | 121.6° | 119.9° |
O03 | C04 | C05 | H10 | 119.5° | 120.4° |
O03 | C04 | C05 | N06 | 131.5° | 119.8° |
O03 | C04 | C09 | H10 | 119.8° | 120.3° |
O03 | C04 | C09 | C08 | 72.1° | 61.0° |
O03 | C04 | C09 | C10 | 171.6° | 178.9° |
O03 | C04 | C05 | H11 | 11.1° | 0.0° |
O03 | C04 | C05 | H12 | 108.0° | 120.0° |
O03 | C04 | C09 | H17 | 57.8° | 60.4° |
C16 | C17 | S18 | C19 | 0.3° | 0.0° |
C16 | C17 | S18 | H7 | 180.0° | 179.8° |
F25 | C24 | C26 | C27 | 180.0° | 180.0° |
F25 | C24 | C26 | H9 | 0.0° | 0.3° |
F25 | C24 | C23 | H23 | 0.0° | 0.0° |
C24 | C26 | C27 | C21 | 0.1° | 0.0° |
C24 | C26 | C27 | H9 | 180.0° | 179.7° |
C26 | C24 | C23 | H23 | 179.9° | 179.7° |
C24 | C26 | C27 | H24 | 179.9° | 180.0° |
C21 | C19 | S18 | C17 | 179.8° | 180.0° |
C19 | C21 | C27 | C26 | 179.9° | 180.0° |
C19 | C21 | C22 | H8 | 0.1° | 0.0° |
C19 | C21 | C27 | H24 | 0.1° | 0.0° |
C27 | C21 | C19 | S18 | 0.6° | 0.1° |
C21 | C27 | C26 | H24 | 180.0° | 180.0° |
C27 | C21 | C22 | H8 | 179.9° | 179.8° |
C21 | C27 | C26 | H9 | 179.9° | 179.7° |
C19 | S18 | C17 | H7 | 179.7° | 179.8° |
C04 | C05 | N06 | H11 | 120.4° | 119.9° |
C04 | C05 | N06 | H12 | 120.5° | 120.0° |
C05 | C04 | C09 | H10 | 119.1° | 119.7° |
C05 | C04 | C09 | C08 | 49.0° | 59.1° |
C04 | C05 | N06 | C07 | 56.2° | 62.1° |
C04 | C05 | N06 | C11 | 60.5° | 62.0° |
C05 | C04 | C09 | C10 | 67.3° | 58.8° |
C04 | C05 | H11 | H12 | 118.6° | 120.0° |
C05 | C04 | C09 | H17 | 178.9° | 179.5° |
N06 | C05 | C04 | C09 | 9.9° | 0.1° |
C05 | N06 | C07 | C08 | 50.0° | 62.2° |
C05 | N06 | C07 | C11 | 117.1° | 124.1° |
C05 | N06 | C11 | C10 | 60.4° | 62.0° |
N06 | C05 | C04 | H10 | 108.9° | 119.8° |
N06 | C05 | H11 | H12 | 118.7° | 120.2° |
C05 | N06 | C07 | H13 | 170.3° | 177.9° |
C05 | N06 | C07 | H14 | 70.4° | 57.9° |
C05 | N06 | C11 | H18 | 179.4° | 58.0° |
C05 | N06 | C11 | H19 | 59.7° | 178.0° |
C04 | C09 | C08 | C07 | 55.0° | 59.0° |
C04 | C09 | C08 | C10 | 99.4° | 117.9° |
C04 | C09 | C08 | H17 | 127.8° | 121.0° |
C04 | C09 | C10 | H17 | 112.1° | 120.7° |
C04 | C09 | C10 | C11 | 65.1° | 59.0° |
C04 | C09 | C10 | H1 | 55.0° | 60.8° |
C04 | C09 | C10 | H2 | 174.7° | 178.9° |
C09 | C04 | C05 | H11 | 110.5° | 119.9° |
C09 | C04 | C05 | H12 | 130.4° | 120.1° |
C04 | C09 | C08 | H15 | 65.4° | 60.8° |
C04 | C09 | C08 | H16 | 175.4° | 178.8° |
C07 | C08 | C09 | H15 | 120.4° | 119.7° |
C07 | C08 | C09 | H16 | 120.4° | 119.8° |
C08 | C07 | N06 | H13 | 120.3° | 119.9° |
C08 | C07 | N06 | H14 | 120.4° | 120.1° |
C08 | C07 | N06 | C11 | 67.1° | 61.9° |
C07 | C08 | C09 | C10 | 44.4° | 58.9° |
C08 | C07 | H13 | H14 | 119.0° | 120.1° |
C07 | C08 | H15 | H16 | 118.8° | 120.4° |
C07 | C08 | C09 | H17 | 177.2° | 180.0° |
C09 | C08 | C07 | N06 | 9.7° | 0.1° |
C08 | C09 | C10 | H17 | 133.8° | 121.4° |
C08 | C09 | C10 | C11 | 49.0° | 58.9° |
C08 | C09 | C10 | H1 | 169.1° | 178.8° |
C08 | C09 | C10 | H2 | 71.2° | 61.0° |
C08 | C09 | C04 | H10 | 168.2° | 178.8° |
C09 | C08 | C07 | H13 | 110.6° | 120.1° |
C09 | C08 | C07 | H14 | 130.0° | 119.9° |
C09 | C08 | H15 | H16 | 118.8° | 120.4° |
C07 | N06 | C11 | C10 | 60.6° | 62.0° |
C07 | N06 | C05 | H11 | 64.3° | 57.8° |
C07 | N06 | C05 | H12 | 176.6° | 177.9° |
N06 | C07 | H13 | H14 | 118.9° | 120.0° |
N06 | C07 | C08 | H15 | 110.7° | 119.8° |
N06 | C07 | C08 | H16 | 130.0° | 119.7° |
C07 | N06 | C11 | H18 | 59.5° | 178.0° |
C07 | N06 | C11 | H19 | 179.3° | 58.0° |
N06 | C11 | C10 | C09 | 9.4° | 0.1° |
N06 | C11 | C10 | H18 | 120.2° | 120.0° |
N06 | C11 | C10 | H19 | 120.2° | 120.0° |
N06 | C11 | C10 | H1 | 110.7° | 119.8° |
N06 | C11 | C10 | H2 | 129.6° | 120.0° |
C11 | N06 | C05 | H11 | 179.1° | 178.1° |
C11 | N06 | C05 | H12 | 60.0° | 58.0° |
C11 | N06 | C07 | H13 | 53.3° | 58.0° |
C11 | N06 | C07 | H14 | 172.6° | 178.0° |
N06 | C11 | H18 | H19 | 119.6° | 120.1° |
C09 | C10 | C11 | H1 | 120.1° | 119.8° |
C09 | C10 | C11 | H2 | 120.1° | 119.9° |
C09 | C10 | H1 | H2 | 119.6° | 120.2° |
C10 | C09 | C04 | H10 | 51.8° | 60.8° |
C10 | C09 | C08 | H15 | 164.8° | 178.7° |
C10 | C09 | C08 | H16 | 76.0° | 60.9° |
C09 | C10 | C11 | H18 | 110.7° | 120.1° |
C09 | C10 | C11 | H19 | 129.6° | 119.9° |
C11 | C10 | H1 | H2 | 119.6° | 120.3° |
C11 | C10 | C09 | H17 | 177.2° | 179.7° |
C10 | C11 | H18 | H19 | 119.5° | 120.0° |
H1 | C10 | C09 | H17 | 57.1° | 59.8° |
H1 | C10 | C11 | H18 | 129.1° | 0.2° |
H1 | C10 | C11 | H19 | 9.5° | 120.2° |
H2 | C10 | C09 | H17 | 62.6° | 60.4° |
H2 | C10 | C11 | H18 | 9.4° | 120.0° |
H2 | C10 | C11 | H19 | 110.3° | 0.0° |
H4 | C15 | H5 | H6 | 120.0° | 120.0° |
H8 | C22 | C23 | H23 | 0.1° | 0.0° |
H9 | C26 | C27 | H24 | 0.1° | 0.2° |
H10 | C04 | C05 | H11 | 130.7° | 120.3° |
H10 | C04 | C05 | H12 | 11.6° | 0.3° |
H10 | C04 | C09 | H17 | 62.0° | 59.8° |
H13 | C07 | C08 | H15 | 129.0° | 120.2° |
H13 | C07 | C08 | H16 | 9.7° | 0.2° |
H14 | C07 | C08 | H15 | 9.7° | 0.2° |
H14 | C07 | C08 | H16 | 109.6° | 120.3° |
H15 | C08 | C09 | H17 | 62.4° | 60.3° |
H16 | C08 | C09 | H17 | 56.9° | 60.2° |
H20 | C14 | H21 | H22 | 120.0° | 120.0° |