AKF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C14 | C13 | sing | 1.53Å | 1.56Å | |
O01 | C02 | doub | 1.21Å | 1.16Å | |
O24 | C23 | sing | 1.36Å | 1.40Å | |
C02 | N12 | sing | 1.35Å | 1.49Å | |
C02 | O03 | sing | 1.35Å | 1.44Å | |
C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
C23 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
C13 | N12 | sing | 1.47Å | 1.49Å | |
C13 | C15 | sing | 1.53Å | 1.61Å | |
C13 | C16 | sing | 1.51Å | 1.55Å | |
C22 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
O03 | C04 | sing | 1.45Å | 1.46Å | |
N20 | C16 | sing | 1.31Å | 1.37Å | Aromatic |
N20 | C19 | doub | 1.30Å | 1.32Å | Aromatic |
F26 | C25 | sing | 1.35Å | 1.34Å | |
C25 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
C16 | C17 | doub | 1.34Å | 1.42Å | Aromatic |
C21 | C19 | sing | 1.48Å | 1.36Å | |
C21 | C28 | doub | 1.40Å | 1.42Å | Aromatic |
C19 | S18 | sing | 1.76Å | 1.79Å | Aromatic |
C04 | C05 | sing | 1.53Å | 1.53Å | |
C04 | C09 | sing | 1.53Å | 1.51Å | |
C05 | N06 | sing | 1.47Å | 1.26Å | |
C27 | C28 | sing | 1.38Å | 1.36Å | Aromatic |
C17 | S18 | sing | 1.76Å | 1.74Å | Aromatic |
C09 | C10 | sing | 1.53Å | 1.46Å | |
C09 | C08 | sing | 1.53Å | 1.32Å | |
C10 | C11 | sing | 1.53Å | 1.61Å | |
N06 | C11 | sing | 1.47Å | 1.26Å | |
N06 | C07 | sing | 1.47Å | 1.53Å | |
C08 | C07 | sing | 1.53Å | 1.50Å | |
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 | |
C28 | 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 | |
C27 | H23 | sing | 1.08Å | 1.08Å | |
O24 | H25 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C14 | C13 | N12 | 111.0° | 109.5° |
C14 | C13 | C15 | 108.1° | 109.4° |
C14 | C13 | C16 | 110.1° | 109.4° |
C13 | C14 | H20 | 109.5° | 109.5° |
C13 | C14 | H21 | 109.5° | 109.5° |
C13 | C14 | H22 | 109.5° | 109.4° |
O01 | C02 | N12 | 120.8° | 120.0° |
O01 | C02 | O03 | 119.4° | 120.0° |
O24 | C23 | C22 | 120.8° | 120.0° |
O24 | C23 | C25 | 119.6° | 120.0° |
C23 | O24 | H25 | 109.5° | 113.9° |
N12 | C02 | O03 | 119.8° | 119.9° |
C02 | N12 | C13 | 121.3° | 120.0° |
C02 | N12 | H3 | 119.4° | 120.0° |
C02 | O03 | C04 | 114.6° | 117.0° |
C22 | C23 | C25 | 119.5° | 120.0° |
C23 | C22 | C21 | 120.3° | 119.8° |
C23 | C22 | H8 | 119.9° | 120.1° |
C23 | C25 | F26 | 120.0° | 119.9° |
C23 | C25 | C27 | 120.4° | 120.2° |
N12 | C13 | C15 | 109.2° | 109.5° |
N12 | C13 | C16 | 109.9° | 109.5° |
C13 | N12 | H3 | 119.4° | 120.0° |
C15 | C13 | C16 | 108.6° | 109.5° |
C13 | C15 | H4 | 109.5° | 109.5° |
C13 | C15 | H5 | 109.5° | 109.5° |
C13 | C15 | H6 | 109.5° | 109.4° |
C13 | C16 | N20 | 122.6° | 122.1° |
C13 | C16 | C17 | 120.5° | 122.1° |
C22 | C21 | C19 | 121.8° | 120.1° |
C22 | C21 | C28 | 119.8° | 119.8° |
C21 | C22 | H8 | 119.8° | 120.1° |
O03 | C04 | C05 | 109.1° | 109.6° |
O03 | C04 | C09 | 110.0° | 109.6° |
O03 | C04 | H10 | 109.2° | 109.7° |
C16 | N20 | C19 | 117.1° | 117.1° |
N20 | C16 | C17 | 116.9° | 115.8° |
N20 | C19 | C21 | 127.6° | 125.5° |
N20 | C19 | S18 | 106.4° | 109.1° |
F26 | C25 | C27 | 119.7° | 119.9° |
C25 | C27 | C28 | 119.9° | 120.2° |
C25 | C27 | H23 | 120.1° | 119.9° |
C16 | C17 | S18 | 104.1° | 108.3° |
C16 | C17 | H7 | 128.0° | 125.9° |
C19 | C21 | C28 | 118.4° | 120.1° |
C21 | C19 | S18 | 126.1° | 125.5° |
C21 | C28 | C27 | 120.1° | 120.0° |
C21 | C28 | H9 | 119.9° | 120.0° |
C19 | S18 | C17 | 95.5° | 89.8° |
C05 | C04 | C09 | 111.9° | 108.8° |
C04 | C05 | N06 | 112.3° | 109.3° |
C05 | C04 | H10 | 108.2° | 109.5° |
C04 | C05 | H11 | 108.8° | 109.5° |
C04 | C05 | H12 | 108.8° | 109.5° |
C04 | C09 | C10 | 91.0° | 108.6° |
C04 | C09 | C08 | 112.7° | 108.6° |
C09 | C04 | H10 | 108.5° | 109.6° |
C04 | C09 | H17 | 111.4° | 110.1° |
C05 | N06 | C11 | 105.9° | 111.1° |
C05 | N06 | C07 | 113.5° | 111.0° |
N06 | C05 | H11 | 108.8° | 109.5° |
N06 | C05 | H12 | 108.8° | 109.6° |
C27 | C28 | H9 | 120.0° | 120.0° |
C28 | C27 | H23 | 120.0° | 119.9° |
S18 | C17 | H7 | 127.9° | 125.9° |
C10 | C09 | C08 | 112.7° | 108.6° |
C09 | C10 | C11 | 110.4° | 108.8° |
C09 | C10 | H1 | 109.2° | 109.5° |
C09 | C10 | H2 | 109.2° | 109.7° |
C10 | C09 | H17 | 112.1° | 110.1° |
C09 | C08 | C07 | 111.9° | 108.9° |
C09 | C08 | H15 | 108.9° | 109.5° |
C09 | C08 | H16 | 108.9° | 109.7° |
C08 | C09 | H17 | 114.7° | 110.8° |
C10 | C11 | N06 | 110.9° | 109.3° |
C11 | C10 | H1 | 109.2° | 109.6° |
C11 | C10 | H2 | 109.3° | 109.6° |
C10 | C11 | H18 | 109.1° | 109.5° |
C10 | C11 | H19 | 109.1° | 109.5° |
C11 | N06 | C07 | 106.1° | 111.1° |
N06 | C11 | H18 | 109.1° | 109.5° |
N06 | C11 | H19 | 109.1° | 109.5° |
N06 | C07 | C08 | 112.4° | 109.3° |
N06 | C07 | H13 | 108.8° | 109.5° |
N06 | C07 | H14 | 108.7° | 109.5° |
C08 | C07 | H13 | 108.7° | 109.5° |
C08 | C07 | H14 | 108.7° | 109.5° |
C07 | C08 | H15 | 108.9° | 109.6° |
C07 | C08 | H16 | 108.9° | 109.6° |
H1 | C10 | H2 | 109.5° | 109.6° |
H4 | C15 | H5 | 109.5° | 109.5° |
H4 | C15 | H6 | 109.4° | 109.5° |
H5 | C15 | H6 | 109.5° | 109.5° |
H11 | C05 | H12 | 109.4° | 109.5° |
H13 | C07 | H14 | 109.5° | 109.5° |
H15 | C08 | H16 | 109.4° | 109.5° |
H18 | C11 | H19 | 109.5° | 109.5° |
H20 | C14 | H21 | 109.5° | 109.5° |
H20 | C14 | H22 | 109.5° | 109.5° |
H21 | C14 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C14 | C13 | N12 | C02 | 46.7° | 60.0° |
C14 | C13 | N12 | C15 | 119.0° | 120.0° |
C14 | C13 | N12 | C16 | 122.0° | 120.0° |
C14 | C13 | C15 | C16 | 119.4° | 120.0° |
C14 | C13 | C16 | N20 | 20.8° | 120.0° |
C14 | C13 | C16 | C17 | 159.3° | 60.0° |
C14 | C13 | N12 | H3 | 133.3° | 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° | 119.9° |
O01 | C02 | N12 | O03 | 179.7° | 179.9° |
O01 | C02 | N12 | C13 | 83.2° | 0.0° |
O01 | C02 | O03 | C04 | 115.6° | 0.0° |
O01 | C02 | N12 | H3 | 96.8° | 180.0° |
O24 | C23 | C22 | C25 | 179.7° | 179.9° |
O24 | C23 | C22 | C21 | 179.2° | 179.9° |
O24 | C23 | C25 | F26 | 0.1° | 0.0° |
O24 | C23 | C25 | C27 | 179.9° | 179.8° |
O24 | C23 | C22 | H8 | 0.8° | 0.1° |
C02 | N12 | C13 | H3 | 180.0° | 180.0° |
C02 | N12 | C13 | C15 | 165.7° | 60.0° |
C02 | N12 | C13 | C16 | 75.3° | 180.0° |
N12 | C02 | O03 | C04 | 64.7° | 180.0° |
O03 | C02 | N12 | C13 | 96.5° | 180.0° |
C02 | O03 | C04 | C05 | 148.1° | 89.9° |
C02 | O03 | C04 | C09 | 88.8° | 150.7° |
O03 | C02 | N12 | H3 | 83.5° | 0.1° |
C02 | O03 | C04 | H10 | 30.1° | 30.3° |
C23 | C22 | C21 | H8 | 180.0° | 180.0° |
C22 | C23 | C25 | F26 | 179.6° | 180.0° |
C22 | C23 | C25 | C27 | 0.4° | 0.3° |
C23 | C22 | C21 | C19 | 179.6° | 179.9° |
C23 | C22 | C21 | C28 | 1.5° | 0.3° |
C22 | C23 | O24 | H25 | 180.0° | 90.0° |
C25 | C23 | C22 | C21 | 1.1° | 0.0° |
C23 | C25 | F26 | C27 | 179.9° | 179.8° |
C23 | C25 | C27 | C28 | 0.2° | 0.2° |
C25 | C23 | C22 | H8 | 178.9° | 180.0° |
C23 | C25 | C27 | H23 | 179.8° | 180.0° |
C25 | C23 | O24 | H25 | 0.3° | 90.0° |
N12 | C13 | C15 | C16 | 119.8° | 120.0° |
N12 | C13 | C16 | N20 | 101.7° | 0.0° |
N12 | C13 | C16 | C17 | 78.1° | 180.0° |
N12 | C13 | C15 | H4 | 59.2° | 60.0° |
N12 | C13 | C15 | H5 | 60.8° | 180.0° |
N12 | C13 | C15 | H6 | 179.2° | 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° |
C15 | C13 | C16 | N20 | 138.9° | 120.0° |
C15 | C13 | C16 | C17 | 41.2° | 59.9° |
C15 | C13 | N12 | H3 | 14.3° | 120.0° |
C13 | C15 | H4 | H5 | 120.0° | 120.1° |
C13 | C15 | H4 | H6 | 120.0° | 119.9° |
C13 | C15 | H5 | H6 | 120.0° | 120.0° |
C15 | C13 | C14 | H20 | 60.4° | 180.0° |
C15 | C13 | C14 | H21 | 59.7° | 59.9° |
C15 | C13 | C14 | H22 | 179.6° | 60.0° |
C13 | C16 | N20 | C17 | 179.9° | 180.0° |
C13 | C16 | N20 | C19 | 179.9° | 180.0° |
C13 | C16 | C17 | S18 | 179.8° | 180.0° |
C16 | C13 | N12 | H3 | 104.7° | 0.0° |
C16 | C13 | C15 | H4 | 60.6° | 180.0° |
C16 | C13 | C15 | H5 | 179.4° | 59.9° |
C16 | C13 | C15 | H6 | 59.4° | 60.1° |
C13 | C16 | C17 | H7 | 0.2° | 0.3° |
C16 | C13 | C14 | H20 | 58.1° | 60.0° |
C16 | C13 | C14 | H21 | 178.1° | 60.0° |
C16 | C13 | C14 | H22 | 61.9° | 180.0° |
C22 | C21 | C19 | N20 | 47.0° | 179.7° |
C22 | C21 | C19 | C28 | 178.1° | 179.6° |
C22 | C21 | C19 | S18 | 131.9° | 0.3° |
C22 | C21 | C28 | C27 | 1.2° | 0.3° |
C22 | C21 | C28 | H9 | 178.8° | 179.7° |
O03 | C04 | C05 | C09 | 121.9° | 119.8° |
O03 | C04 | C05 | H10 | 118.6° | 120.4° |
O03 | C04 | C09 | H10 | 119.3° | 120.4° |
O03 | C04 | C05 | N06 | 118.9° | 119.7° |
O03 | C04 | C09 | C10 | 58.8° | 60.8° |
O03 | C04 | C09 | C08 | 174.0° | 178.7° |
O03 | C04 | C05 | H11 | 1.6° | 0.2° |
O03 | C04 | C05 | H12 | 120.7° | 120.3° |
O03 | C04 | C09 | H17 | 55.4° | 59.8° |
C16 | N20 | C19 | C21 | 179.4° | 180.0° |
C16 | N20 | C19 | S18 | 0.4° | 0.0° |
N20 | C16 | C17 | S18 | 0.3° | 0.1° |
N20 | C16 | C17 | H7 | 179.7° | 179.7° |
C19 | N20 | C16 | C17 | 0.0° | 0.1° |
N20 | C19 | C21 | S18 | 178.9° | 180.0° |
N20 | C19 | C21 | C28 | 134.8° | 0.1° |
N20 | C19 | S18 | C17 | 0.5° | 0.0° |
F26 | C25 | C27 | C28 | 179.9° | 180.0° |
F26 | C25 | C27 | H23 | 0.1° | 0.2° |
C25 | C27 | C28 | C21 | 0.6° | 0.0° |
C25 | C27 | C28 | H23 | 180.0° | 179.8° |
C25 | C27 | C28 | H9 | 179.4° | 180.0° |
C16 | C17 | S18 | C19 | 0.5° | 0.0° |
C16 | C17 | S18 | H7 | 180.0° | 179.8° |
C19 | C21 | C28 | C27 | 179.4° | 180.0° |
C21 | C19 | S18 | C17 | 179.6° | 180.0° |
C19 | C21 | C22 | H8 | 0.4° | 0.1° |
C19 | C21 | C28 | H9 | 0.6° | 0.1° |
C28 | C21 | C19 | S18 | 46.3° | 179.9° |
C21 | C28 | C27 | H9 | 180.0° | 179.9° |
C28 | C21 | C22 | H8 | 178.5° | 179.7° |
C21 | C28 | C27 | H23 | 179.4° | 179.7° |
C19 | S18 | C17 | H7 | 179.6° | 179.7° |
C05 | C04 | C09 | H10 | 119.2° | 119.8° |
C04 | C05 | N06 | H11 | 120.4° | 119.9° |
C04 | C05 | N06 | H12 | 120.5° | 120.0° |
C05 | C04 | C09 | C10 | 62.6° | 59.0° |
C05 | C04 | C09 | C08 | 52.6° | 58.9° |
C04 | C05 | N06 | C11 | 64.3° | 62.0° |
C04 | C05 | N06 | C07 | 51.6° | 62.1° |
C04 | C05 | H11 | H12 | 118.7° | 120.1° |
C05 | C04 | C09 | H17 | 176.9° | 179.6° |
C09 | C04 | C05 | N06 | 3.1° | 0.1° |
C04 | C09 | C10 | C08 | 115.2° | 117.9° |
C04 | C09 | C10 | H17 | 113.6° | 120.6° |
C04 | C09 | C08 | H17 | 128.8° | 121.0° |
C04 | C09 | C10 | C11 | 64.2° | 59.0° |
C04 | C09 | C08 | C07 | 51.2° | 59.0° |
C04 | C09 | C10 | H1 | 175.7° | 178.8° |
C04 | C09 | C10 | H2 | 56.0° | 60.9° |
C09 | C04 | C05 | H11 | 123.5° | 120.0° |
C09 | C04 | C05 | H12 | 117.4° | 119.9° |
C04 | C09 | C08 | H15 | 69.2° | 178.7° |
C04 | C09 | C08 | H16 | 171.5° | 61.0° |
C05 | N06 | C11 | C10 | 60.5° | 62.0° |
C05 | N06 | C11 | C07 | 120.9° | 124.0° |
C05 | N06 | C07 | C08 | 53.0° | 62.1° |
N06 | C05 | C04 | H10 | 122.5° | 119.9° |
N06 | C05 | H11 | H12 | 118.7° | 120.1° |
C05 | N06 | C07 | H13 | 173.5° | 57.8° |
C05 | N06 | C07 | H14 | 67.4° | 177.9° |
C05 | N06 | C11 | H18 | 179.3° | 178.1° |
C05 | N06 | C11 | H19 | 59.7° | 57.9° |
C10 | C09 | C08 | H17 | 129.9° | 121.1° |
C09 | C10 | C11 | H1 | 120.1° | 119.8° |
C09 | C10 | C11 | H2 | 120.1° | 120.0° |
C09 | C10 | C11 | N06 | 9.9° | 0.0° |
C10 | C09 | C08 | C07 | 50.1° | 58.9° |
C09 | C10 | H1 | H2 | 119.6° | 120.4° |
C10 | C09 | C04 | H10 | 178.2° | 178.8° |
C10 | C09 | C08 | H15 | 170.5° | 60.8° |
C10 | C09 | C08 | H16 | 70.3° | 178.9° |
C09 | C10 | C11 | H18 | 110.3° | 119.9° |
C09 | C10 | C11 | H19 | 130.2° | 120.0° |
C08 | C09 | C10 | C11 | 51.0° | 58.9° |
C09 | C08 | C07 | N06 | 3.3° | 0.0° |
C09 | C08 | C07 | H15 | 120.4° | 119.8° |
C09 | C08 | C07 | H16 | 120.4° | 120.0° |
C08 | C09 | C10 | H1 | 69.1° | 60.9° |
C08 | C09 | C10 | H2 | 171.2° | 178.8° |
C08 | C09 | C04 | H10 | 66.6° | 60.8° |
C09 | C08 | C07 | H13 | 117.1° | 119.9° |
C09 | C08 | C07 | H14 | 123.8° | 120.0° |
C09 | C08 | H15 | H16 | 118.9° | 120.4° |
C10 | C11 | N06 | H18 | 120.2° | 119.9° |
C10 | C11 | N06 | H19 | 120.2° | 119.9° |
C10 | C11 | N06 | C07 | 60.4° | 62.0° |
C11 | C10 | H1 | H2 | 119.6° | 120.3° |
C11 | C10 | C09 | H17 | 177.8° | 179.6° |
C10 | C11 | H18 | H19 | 119.3° | 120.0° |
C11 | N06 | C07 | C08 | 62.8° | 62.0° |
N06 | C11 | C10 | H1 | 130.0° | 119.8° |
N06 | C11 | C10 | H2 | 110.2° | 119.9° |
C11 | N06 | C05 | H11 | 56.1° | 57.9° |
C11 | N06 | C05 | H12 | 175.2° | 178.1° |
C11 | N06 | C07 | H13 | 57.6° | 178.1° |
C11 | N06 | C07 | H14 | 176.8° | 58.0° |
N06 | C11 | H18 | H19 | 119.3° | 120.1° |
N06 | C07 | C08 | H13 | 120.4° | 119.9° |
N06 | C07 | C08 | H14 | 120.4° | 120.0° |
C07 | N06 | C05 | H11 | 172.1° | 178.0° |
C07 | N06 | C05 | H12 | 68.8° | 57.8° |
N06 | C07 | H13 | H14 | 118.7° | 120.1° |
N06 | C07 | C08 | H15 | 117.0° | 119.7° |
N06 | C07 | C08 | H16 | 123.7° | 120.1° |
C07 | N06 | C11 | H18 | 59.8° | 57.9° |
C07 | N06 | C11 | H19 | 179.4° | 178.0° |
C08 | C07 | H13 | H14 | 118.7° | 120.1° |
C07 | C08 | H15 | H16 | 118.9° | 120.3° |
C07 | C08 | C09 | H17 | 180.0° | 180.0° |
H1 | C10 | C09 | H17 | 62.1° | 60.6° |
H1 | C10 | C11 | H18 | 9.8° | 0.2° |
H1 | C10 | C11 | H19 | 109.7° | 120.2° |
H2 | C10 | C09 | H17 | 57.6° | 59.7° |
H2 | C10 | C11 | H18 | 129.6° | 120.1° |
H2 | C10 | C11 | H19 | 10.0° | 0.0° |
H4 | C15 | H5 | H6 | 120.0° | 120.0° |
H9 | C28 | C27 | H23 | 0.5° | 0.2° |
H10 | C04 | C05 | H11 | 117.0° | 120.2° |
H10 | C04 | C05 | H12 | 2.1° | 0.1° |
H10 | C04 | C09 | H17 | 63.9° | 60.6° |
H13 | C07 | C08 | H15 | 122.5° | 120.3° |
H13 | C07 | C08 | H16 | 3.3° | 0.1° |
H14 | C07 | C08 | H15 | 3.4° | 0.2° |
H14 | C07 | C08 | H16 | 115.9° | 120.0° |
H15 | C08 | C09 | H17 | 59.6° | 60.3° |
H16 | C08 | C09 | H17 | 59.6° | 60.0° |
H20 | C14 | H21 | H22 | 120.0° | 120.0° |