AKE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O29 | C28 | sing | 1.43Å | 1.37Å | |
C28 | C27 | sing | 1.53Å | 1.51Å | |
C27 | N26 | sing | 1.47Å | 1.43Å | |
N26 | C25 | sing | 1.47Å | 1.46Å | |
C25 | C24 | sing | 1.53Å | 1.54Å | |
C24 | N23 | sing | 1.46Å | 1.45Å | |
N23 | C22 | sing | 1.39Å | 1.50Å | |
C21 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
C21 | C20 | sing | 1.36Å | 1.47Å | Aromatic |
C22 | C30 | sing | 1.40Å | 1.43Å | Aromatic |
N16 | C17 | sing | 1.47Å | 1.45Å | |
N16 | C15 | sing | 1.47Å | 1.48Å | |
C20 | C12 | doub | 1.40Å | 1.37Å | Aromatic |
O01 | C02 | doub | 1.22Å | 1.24Å | |
C17 | C18 | sing | 1.53Å | 1.46Å | |
C30 | C02 | sing | 1.47Å | 1.46Å | |
C30 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
C18 | O19 | sing | 1.43Å | 1.39Å | |
C02 | C03 | sing | 1.48Å | 1.44Å | |
C12 | C11 | sing | 1.40Å | 1.46Å | Aromatic |
C12 | N13 | sing | 1.39Å | 1.47Å | |
C14 | C15 | sing | 1.53Å | 1.51Å | |
C14 | N13 | sing | 1.47Å | 1.43Å | |
C11 | C09 | sing | 1.47Å | 1.41Å | |
C03 | C04 | doub | 1.39Å | 1.48Å | Aromatic |
C03 | C08 | sing | 1.41Å | 1.38Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
C09 | C08 | sing | 1.48Å | 1.48Å | |
C09 | O10 | doub | 1.22Å | 1.21Å | |
C08 | C07 | doub | 1.39Å | 1.42Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
C07 | C06 | sing | 1.38Å | 1.44Å | Aromatic |
C04 | H1 | sing | 1.08Å | 1.08Å | |
C05 | H2 | sing | 1.08Å | 1.08Å | |
C06 | H3 | sing | 1.08Å | 1.08Å | |
C07 | H4 | sing | 1.08Å | 1.08Å | |
N13 | H5 | sing | 0.97Å | 1.00Å | |
C14 | H6 | sing | 1.09Å | 1.10Å | |
C14 | H7 | sing | 1.09Å | 1.10Å | |
C15 | H8 | sing | 1.09Å | 1.10Å | |
C15 | H9 | sing | 1.09Å | 1.10Å | |
N16 | H10 | sing | 1.01Å | 1.00Å | |
C17 | H12 | sing | 1.09Å | 1.10Å | |
C17 | H13 | sing | 1.09Å | 1.10Å | |
C18 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
O19 | H16 | sing | 0.97Å | 0.95Å | |
C20 | H17 | sing | 1.08Å | 1.08Å | |
C21 | H18 | sing | 1.08Å | 1.08Å | |
N23 | H19 | sing | 0.97Å | 1.00Å | |
C24 | H20 | sing | 1.09Å | 1.10Å | |
C24 | H21 | sing | 1.09Å | 1.10Å | |
C25 | H22 | sing | 1.09Å | 1.10Å | |
C25 | H23 | sing | 1.09Å | 1.10Å | |
N26 | H24 | sing | 1.01Å | 1.00Å | |
C27 | H26 | sing | 1.09Å | 1.10Å | |
C27 | H27 | sing | 1.09Å | 1.10Å | |
C28 | H28 | sing | 1.09Å | 1.10Å | |
C28 | H29 | sing | 1.09Å | 1.10Å | |
O29 | H30 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O29 | C28 | C27 | 116.6° | 109.5° |
O29 | C28 | H28 | 107.7° | 109.5° |
O29 | C28 | H29 | 107.7° | 109.5° |
C28 | O29 | H30 | 109.5° | 114.0° |
C28 | C27 | N26 | 117.3° | 109.5° |
C28 | C27 | H26 | 107.5° | 109.5° |
C28 | C27 | H27 | 107.5° | 109.5° |
C27 | C28 | H28 | 107.7° | 109.5° |
C27 | C28 | H29 | 107.7° | 109.5° |
C27 | N26 | C25 | 107.8° | 111.0° |
C27 | N26 | H24 | 109.9° | 111.0° |
N26 | C27 | H26 | 107.5° | 109.4° |
N26 | C27 | H27 | 107.5° | 109.5° |
N26 | C25 | C24 | 116.8° | 109.5° |
N26 | C25 | H22 | 107.6° | 109.5° |
N26 | C25 | H23 | 107.6° | 109.5° |
C25 | N26 | H24 | 109.9° | 111.1° |
C25 | C24 | N23 | 115.7° | 109.5° |
C25 | C24 | H20 | 107.9° | 109.5° |
C25 | C24 | H21 | 107.9° | 109.5° |
C24 | C25 | H22 | 107.6° | 109.4° |
C24 | C25 | H23 | 107.6° | 109.5° |
C24 | N23 | C22 | 121.1° | 120.1° |
C24 | N23 | H19 | 106.5° | 120.0° |
N23 | C24 | H20 | 107.9° | 109.4° |
N23 | C24 | H21 | 107.9° | 109.5° |
N23 | C22 | C21 | 121.7° | 120.0° |
N23 | C22 | C30 | 118.6° | 120.1° |
C22 | N23 | H19 | 106.5° | 120.0° |
C22 | C21 | C20 | 120.1° | 120.6° |
C21 | C22 | C30 | 119.7° | 119.8° |
C22 | C21 | H18 | 119.9° | 119.7° |
C21 | C20 | C12 | 120.3° | 120.7° |
C21 | C20 | H17 | 119.8° | 119.6° |
C20 | C21 | H18 | 119.9° | 119.7° |
C22 | C30 | C02 | 119.4° | 120.8° |
C22 | C30 | C11 | 120.2° | 119.6° |
C17 | N16 | C15 | 110.0° | 111.0° |
N16 | C17 | C18 | 118.5° | 109.4° |
C17 | N16 | H10 | 109.3° | 111.0° |
N16 | C17 | H12 | 107.2° | 109.5° |
N16 | C17 | H13 | 107.2° | 109.4° |
N16 | C15 | C14 | 117.3° | 109.4° |
N16 | C15 | H8 | 107.5° | 109.5° |
N16 | C15 | H9 | 107.5° | 109.5° |
C15 | N16 | H10 | 109.4° | 111.0° |
C20 | C12 | C11 | 119.3° | 119.7° |
C20 | C12 | N13 | 121.1° | 120.1° |
C12 | C20 | H17 | 119.9° | 119.7° |
O01 | C02 | C30 | 120.9° | 120.4° |
O01 | C02 | C03 | 119.4° | 120.4° |
C17 | C18 | O19 | 119.3° | 109.5° |
C18 | C17 | H12 | 107.1° | 109.5° |
C18 | C17 | H13 | 107.2° | 109.5° |
C17 | C18 | H14 | 107.0° | 109.4° |
C17 | C18 | H15 | 106.9° | 109.5° |
C02 | C30 | C11 | 120.4° | 119.6° |
C30 | C02 | C03 | 119.7° | 119.2° |
C30 | C11 | C12 | 120.4° | 119.5° |
C30 | C11 | C09 | 119.9° | 119.7° |
O19 | C18 | H14 | 106.9° | 109.5° |
O19 | C18 | H15 | 107.0° | 109.5° |
C18 | O19 | H16 | 109.5° | 114.0° |
C02 | C03 | C04 | 119.2° | 120.6° |
C02 | C03 | C08 | 119.9° | 119.7° |
C11 | C12 | N13 | 119.6° | 120.1° |
C12 | C11 | C09 | 119.7° | 120.7° |
C12 | N13 | C14 | 123.1° | 120.0° |
C12 | N13 | H5 | 105.9° | 120.0° |
C15 | C14 | N13 | 114.7° | 109.4° |
C15 | C14 | H6 | 108.2° | 109.5° |
C15 | C14 | H7 | 108.1° | 109.5° |
C14 | C15 | H8 | 107.5° | 109.5° |
C14 | C15 | H9 | 107.5° | 109.5° |
C14 | N13 | H5 | 106.0° | 120.0° |
N13 | C14 | H6 | 108.1° | 109.4° |
N13 | C14 | H7 | 108.2° | 109.5° |
C11 | C09 | C08 | 119.7° | 119.2° |
C11 | C09 | O10 | 118.4° | 120.4° |
C04 | C03 | C08 | 120.9° | 119.7° |
C03 | C04 | C05 | 120.4° | 119.9° |
C03 | C04 | H1 | 119.8° | 120.1° |
C03 | C08 | C09 | 120.4° | 119.7° |
C03 | C08 | C07 | 118.3° | 119.7° |
C04 | C05 | C06 | 118.8° | 120.4° |
C05 | C04 | H1 | 119.8° | 120.1° |
C04 | C05 | H2 | 120.6° | 119.8° |
C08 | C09 | O10 | 121.9° | 120.4° |
C09 | C08 | C07 | 121.3° | 120.6° |
C08 | C07 | C06 | 121.2° | 119.8° |
C08 | C07 | H4 | 119.4° | 120.1° |
C05 | C06 | C07 | 120.4° | 120.5° |
C06 | C05 | H2 | 120.6° | 119.8° |
C05 | C06 | H3 | 119.8° | 119.7° |
C07 | C06 | H3 | 119.8° | 119.8° |
C06 | C07 | H4 | 119.4° | 120.1° |
H6 | C14 | H7 | 109.5° | 109.5° |
H8 | C15 | H9 | 109.5° | 109.5° |
H12 | C17 | H13 | 109.5° | 109.5° |
H14 | C18 | H15 | 109.5° | 109.5° |
H20 | C24 | H21 | 109.4° | 109.4° |
H22 | C25 | H23 | 109.5° | 109.5° |
H26 | C27 | H27 | 109.4° | 109.5° |
H28 | C28 | H29 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O29 | C28 | C27 | H28 | 121.0° | 120.0° |
O29 | C28 | C27 | H29 | 121.0° | 120.0° |
O29 | C28 | C27 | N26 | 138.2° | 64.9° |
O29 | C28 | C27 | H26 | 17.1° | 55.0° |
O29 | C28 | C27 | H27 | 100.7° | 175.0° |
O29 | C28 | H28 | H29 | 116.8° | 120.0° |
C28 | C27 | N26 | H26 | 121.1° | 119.9° |
C28 | C27 | N26 | H27 | 121.1° | 120.0° |
C28 | C27 | N26 | C25 | 151.8° | 180.0° |
C28 | C27 | N26 | H24 | 88.5° | 56.0° |
C28 | C27 | H26 | H27 | 116.5° | 120.1° |
C27 | C28 | H28 | H29 | 116.8° | 120.0° |
C27 | C28 | O29 | H30 | 180.0° | 179.9° |
C27 | N26 | C25 | H24 | 119.7° | 124.0° |
C27 | N26 | C25 | C24 | 120.1° | 180.0° |
C27 | N26 | C25 | H22 | 118.8° | 60.1° |
C27 | N26 | C25 | H23 | 0.9° | 59.9° |
N26 | C27 | H26 | H27 | 116.4° | 120.0° |
N26 | C27 | C28 | H28 | 100.8° | 175.1° |
N26 | C27 | C28 | H29 | 17.2° | 55.1° |
N26 | C25 | C24 | H22 | 121.0° | 120.0° |
N26 | C25 | C24 | H23 | 121.1° | 120.1° |
N26 | C25 | C24 | N23 | 75.7° | 180.0° |
N26 | C25 | C24 | H20 | 163.3° | 60.1° |
N26 | C25 | C24 | H21 | 45.2° | 59.9° |
N26 | C25 | H22 | H23 | 116.7° | 120.1° |
C25 | N26 | C27 | H26 | 30.6° | 60.1° |
C25 | N26 | C27 | H27 | 87.1° | 60.0° |
C25 | C24 | N23 | H20 | 120.9° | 120.0° |
C25 | C24 | N23 | H21 | 120.9° | 120.1° |
C25 | C24 | N23 | C22 | 143.6° | 180.0° |
C25 | C24 | N23 | H19 | 22.0° | 0.1° |
C25 | C24 | H20 | H21 | 117.1° | 120.0° |
C24 | C25 | H22 | H23 | 116.6° | 120.0° |
C24 | C25 | N26 | H24 | 0.4° | 56.0° |
C24 | N23 | C22 | H19 | 121.6° | 180.0° |
C24 | N23 | C22 | C21 | 1.7° | 6.7° |
C24 | N23 | C22 | C30 | 178.6° | 173.7° |
N23 | C24 | H20 | H21 | 117.2° | 120.0° |
N23 | C24 | C25 | H22 | 45.3° | 60.0° |
N23 | C24 | C25 | H23 | 163.2° | 59.9° |
N23 | C22 | C21 | C30 | 179.7° | 179.7° |
N23 | C22 | C21 | C20 | 179.1° | 179.9° |
N23 | C22 | C30 | C02 | 0.0° | 0.6° |
N23 | C22 | C30 | C11 | 179.9° | 179.7° |
N23 | C22 | C21 | H18 | 0.9° | 0.3° |
C22 | N23 | C24 | H20 | 95.5° | 60.0° |
C22 | N23 | C24 | H21 | 22.7° | 59.9° |
C22 | C21 | C20 | H18 | 180.0° | 179.8° |
C22 | C21 | C20 | C12 | 1.4° | 0.1° |
C21 | C22 | C30 | C02 | 179.7° | 179.8° |
C21 | C22 | C30 | C11 | 0.4° | 0.7° |
C22 | C21 | C20 | H17 | 178.5° | 180.0° |
C21 | C22 | N23 | H19 | 123.4° | 173.3° |
C20 | C21 | C22 | C30 | 1.2° | 0.3° |
C21 | C20 | C12 | H17 | 180.0° | 179.9° |
C21 | C20 | C12 | C11 | 0.9° | 0.1° |
C21 | C20 | C12 | N13 | 179.3° | 180.0° |
C22 | C30 | C02 | O01 | 0.1° | 13.0° |
C22 | C30 | C02 | C11 | 179.9° | 179.1° |
C22 | C30 | C02 | C03 | 179.2° | 166.7° |
C22 | C30 | C11 | C12 | 0.2° | 0.7° |
C22 | C30 | C11 | C09 | 179.9° | 179.7° |
C30 | C22 | C21 | H18 | 178.8° | 179.9° |
C30 | C22 | N23 | H19 | 56.9° | 6.3° |
C17 | N16 | C15 | H10 | 120.1° | 123.9° |
N16 | C17 | C18 | H12 | 121.3° | 120.0° |
N16 | C17 | C18 | H13 | 121.3° | 119.9° |
N16 | C17 | C18 | O19 | 99.1° | 65.1° |
C17 | N16 | C15 | C14 | 131.9° | 180.0° |
C17 | N16 | C15 | H8 | 106.9° | 60.0° |
C17 | N16 | C15 | H9 | 10.8° | 60.0° |
N16 | C17 | H12 | H13 | 115.9° | 120.0° |
N16 | C17 | C18 | H14 | 139.5° | 175.0° |
N16 | C17 | C18 | H15 | 22.3° | 55.0° |
C15 | N16 | C17 | C18 | 84.9° | 180.0° |
N16 | C15 | C14 | H8 | 121.1° | 120.0° |
N16 | C15 | C14 | H9 | 121.1° | 120.0° |
N16 | C15 | C14 | N13 | 85.0° | 180.0° |
N16 | C15 | C14 | H6 | 35.8° | 60.0° |
N16 | C15 | C14 | H7 | 154.2° | 60.0° |
N16 | C15 | H8 | H9 | 116.4° | 120.0° |
C15 | N16 | C17 | H12 | 36.4° | 60.0° |
C15 | N16 | C17 | H13 | 153.9° | 60.0° |
C20 | C12 | C11 | C30 | 0.1° | 0.3° |
C20 | C12 | C11 | N13 | 179.8° | 179.9° |
C20 | C12 | N13 | C14 | 20.7° | 2.8° |
C20 | C12 | C11 | C09 | 179.7° | 180.0° |
C20 | C12 | N13 | H5 | 142.5° | 177.2° |
C12 | C20 | C21 | H18 | 178.5° | 179.7° |
O01 | C02 | C30 | C03 | 179.1° | 179.7° |
O01 | C02 | C30 | C11 | 179.8° | 166.1° |
O01 | C02 | C03 | C04 | 0.3° | 13.8° |
O01 | C02 | C03 | C08 | 179.9° | 166.3° |
C17 | C18 | O19 | H14 | 121.4° | 119.9° |
C17 | C18 | O19 | H15 | 121.4° | 120.1° |
C18 | C17 | N16 | H10 | 35.2° | 56.0° |
C18 | C17 | H12 | H13 | 115.9° | 120.0° |
C17 | C18 | H14 | H15 | 115.5° | 120.0° |
C17 | C18 | O19 | H16 | 105.0° | 179.9° |
C02 | C30 | C11 | C12 | 179.8° | 179.8° |
C02 | C30 | C11 | C09 | 0.0° | 0.5° |
C30 | C02 | C03 | C04 | 179.3° | 166.0° |
C30 | C02 | C03 | C08 | 0.8° | 13.9° |
C11 | C30 | C02 | C03 | 0.8° | 14.2° |
C30 | C11 | C12 | C09 | 179.7° | 179.6° |
C30 | C11 | C12 | N13 | 179.9° | 179.6° |
C30 | C11 | C09 | C08 | 0.7° | 13.3° |
C30 | C11 | C09 | O10 | 179.7° | 166.7° |
O19 | C18 | C17 | H12 | 22.2° | 55.0° |
O19 | C18 | C17 | H13 | 139.7° | 175.0° |
O19 | C18 | H14 | H15 | 115.6° | 120.0° |
C02 | C03 | C04 | C08 | 179.9° | 179.9° |
C02 | C03 | C04 | C05 | 179.7° | 180.0° |
C02 | C03 | C08 | C09 | 0.1° | 0.1° |
C02 | C03 | C08 | C07 | 180.0° | 179.9° |
C02 | C03 | C04 | H1 | 0.4° | 0.0° |
C11 | C12 | N13 | C14 | 159.1° | 177.2° |
C12 | C11 | C09 | C08 | 179.0° | 166.3° |
C12 | C11 | C09 | O10 | 0.6° | 13.7° |
C11 | C12 | N13 | H5 | 37.3° | 2.7° |
C11 | C12 | C20 | H17 | 179.1° | 180.0° |
C12 | N13 | C14 | C15 | 143.6° | 180.0° |
C12 | N13 | C14 | H5 | 121.9° | 179.9° |
N13 | C12 | C11 | C09 | 0.1° | 0.0° |
C12 | N13 | C14 | H6 | 22.9° | 60.0° |
C12 | N13 | C14 | H7 | 95.6° | 59.9° |
N13 | C12 | C20 | H17 | 0.7° | 0.1° |
C15 | C14 | N13 | H6 | 120.8° | 120.0° |
C15 | C14 | N13 | H7 | 120.8° | 120.0° |
C15 | C14 | N13 | H5 | 21.8° | 0.0° |
C15 | C14 | H6 | H7 | 117.6° | 120.1° |
C14 | C15 | H8 | H9 | 116.5° | 120.0° |
C14 | C15 | N16 | H10 | 11.9° | 56.0° |
N13 | C14 | H6 | H7 | 117.6° | 119.9° |
N13 | C14 | C15 | H8 | 153.9° | 60.1° |
N13 | C14 | C15 | H9 | 36.1° | 60.0° |
C11 | C09 | C08 | C03 | 0.7° | 13.6° |
C11 | C09 | C08 | O10 | 179.6° | 180.0° |
C11 | C09 | C08 | C07 | 179.3° | 166.4° |
C03 | C04 | C05 | H1 | 180.0° | 180.0° |
C04 | C03 | C08 | C09 | 179.9° | 179.8° |
C04 | C03 | C08 | C07 | 0.1° | 0.2° |
C03 | C04 | C05 | C06 | 0.6° | 0.0° |
C03 | C04 | C05 | H2 | 179.4° | 180.0° |
C08 | C03 | C04 | C05 | 0.2° | 0.1° |
C03 | C08 | C09 | C07 | 180.0° | 180.0° |
C03 | C08 | C09 | O10 | 179.7° | 166.4° |
C03 | C08 | C07 | C06 | 0.1° | 0.1° |
C08 | C03 | C04 | H1 | 179.8° | 179.9° |
C03 | C08 | C07 | H4 | 179.9° | 179.9° |
C04 | C05 | C06 | H2 | 180.0° | 179.9° |
C04 | C05 | C06 | C07 | 0.8° | 0.1° |
C04 | C05 | C06 | H3 | 179.2° | 179.9° |
C09 | C08 | C07 | C06 | 179.9° | 179.9° |
C09 | C08 | C07 | H4 | 0.1° | 0.1° |
O10 | C09 | C08 | C07 | 0.3° | 13.5° |
C08 | C07 | C06 | C05 | 0.5° | 0.0° |
C08 | C07 | C06 | H4 | 180.0° | 180.0° |
C08 | C07 | C06 | H3 | 179.5° | 180.0° |
C05 | C06 | C07 | H3 | 180.0° | 180.0° |
C06 | C05 | C04 | H1 | 179.3° | 180.0° |
C05 | C06 | C07 | H4 | 179.5° | 180.0° |
C07 | C06 | C05 | H2 | 179.2° | 180.0° |
H1 | C04 | C05 | H2 | 0.6° | 0.0° |
H2 | C05 | C06 | H3 | 0.7° | 0.1° |
H3 | C06 | C07 | H4 | 0.5° | 0.0° |
H5 | N13 | C14 | H6 | 99.0° | 120.1° |
H5 | N13 | C14 | H7 | 142.5° | 120.0° |
H6 | C14 | C15 | H8 | 85.4° | 180.0° |
H6 | C14 | C15 | H9 | 156.9° | 59.9° |
H7 | C14 | C15 | H8 | 33.1° | 59.9° |
H7 | C14 | C15 | H9 | 84.6° | 180.0° |
H8 | C15 | N16 | H10 | 133.0° | 64.0° |
H9 | C15 | N16 | H10 | 109.3° | 176.0° |
H10 | N16 | C17 | H12 | 156.5° | 64.0° |
H10 | N16 | C17 | H13 | 86.1° | 176.0° |
H12 | C17 | C18 | H14 | 99.2° | 65.0° |
H12 | C17 | C18 | H15 | 143.6° | 175.0° |
H13 | C17 | C18 | H14 | 18.3° | 55.0° |
H13 | C17 | C18 | H15 | 98.9° | 64.9° |
H14 | C18 | O19 | H16 | 133.6° | 60.0° |
H15 | C18 | O19 | H16 | 16.4° | 60.0° |
H17 | C20 | C21 | H18 | 1.5° | 0.2° |
H19 | N23 | C24 | H20 | 142.9° | 120.0° |
H19 | N23 | C24 | H21 | 98.9° | 120.0° |
H20 | C24 | C25 | H22 | 75.6° | 180.0° |
H20 | C24 | C25 | H23 | 42.2° | 60.0° |
H21 | C24 | C25 | H22 | 166.2° | 60.0° |
H21 | C24 | C25 | H23 | 75.9° | 180.0° |
H22 | C25 | N26 | H24 | 121.4° | 63.9° |
H23 | C25 | N26 | H24 | 120.7° | 176.0° |
H24 | N26 | C27 | H26 | 150.4° | 64.0° |
H24 | N26 | C27 | H27 | 32.7° | 176.0° |
H26 | C27 | C28 | H28 | 138.1° | 65.0° |
H26 | C27 | C28 | H29 | 103.9° | 175.0° |
H27 | C27 | C28 | H28 | 20.4° | 55.0° |
H27 | C27 | C28 | H29 | 138.3° | 65.0° |
H28 | C28 | O29 | H30 | 59.0° | 59.9° |
H29 | C28 | O29 | H30 | 59.0° | 60.0° |