IKH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | doub | 1.36Å | 1.42Å | Aromatic |
C02 | C03 | sing | 1.41Å | 1.45Å | Aromatic |
C03 | N04 | doub | 1.32Å | 1.41Å | Aromatic |
C01 | C05 | sing | 1.41Å | 1.45Å | Aromatic |
N04 | N06 | sing | 1.40Å | 1.44Å | Aromatic |
C05 | N06 | sing | 1.37Å | 1.39Å | Aromatic |
N06 | C07 | sing | 1.36Å | 1.35Å | Aromatic |
C07 | C08 | doub | 1.35Å | 1.41Å | Aromatic |
C05 | N09 | doub | 1.33Å | 1.34Å | Aromatic |
C08 | N09 | sing | 1.33Å | 1.38Å | Aromatic |
C07 | C10 | sing | 1.51Å | 1.49Å | |
C10 | O11 | sing | 1.43Å | 1.37Å | |
C08 | C12 | sing | 1.51Å | 1.47Å | |
C03 | C13 | sing | 1.43Å | 1.48Å | |
C13 | C14 | trip | 1.17Å | 1.21Å | |
C14 | C15 | sing | 1.43Å | 1.43Å | |
C15 | N16 | sing | 1.37Å | 1.33Å | Aromatic |
N16 | C17 | sing | 1.37Å | 1.37Å | Aromatic |
C17 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
C15 | N19 | doub | 1.32Å | 1.34Å | Aromatic |
C18 | N19 | sing | 1.34Å | 1.34Å | Aromatic |
N16 | C20 | sing | 1.47Å | 1.42Å | |
C18 | C21 | sing | 1.48Å | 1.46Å | |
C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.43Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
C21 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
C25 | C26 | doub | 1.38Å | 1.43Å | Aromatic |
C01 | H27 | sing | 1.08Å | 1.08Å | |
C02 | H28 | sing | 1.08Å | 1.08Å | |
C10 | H29 | sing | 1.09Å | 1.10Å | |
C10 | H30 | sing | 1.09Å | 1.10Å | |
C17 | H35 | sing | 1.08Å | 1.08Å | |
C20 | H36 | sing | 1.09Å | 1.10Å | |
C20 | H37 | sing | 1.09Å | 1.10Å | |
C20 | H38 | sing | 1.09Å | 1.10Å | |
C22 | H39 | sing | 1.08Å | 1.08Å | |
C23 | H40 | sing | 1.08Å | 1.08Å | |
C24 | H41 | sing | 1.08Å | 1.08Å | |
C25 | H42 | sing | 1.08Å | 1.08Å | |
C26 | H43 | sing | 1.08Å | 1.08Å | |
O11 | H31 | sing | 0.97Å | 0.95Å | |
C12 | H34 | sing | 1.09Å | 1.10Å | |
C12 | H32 | sing | 1.09Å | 1.10Å | |
C12 | H33 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 124.0° | 120.0° |
C02 | C01 | C05 | 115.3° | 119.3° |
C02 | C01 | H27 | 122.3° | 120.3° |
C01 | C02 | H28 | 118.0° | 120.0° |
C02 | C03 | N04 | 120.0° | 120.7° |
C02 | C03 | C13 | 122.6° | 119.7° |
C03 | C02 | H28 | 118.0° | 120.0° |
C03 | N04 | N06 | 115.2° | 120.4° |
N04 | C03 | C13 | 117.4° | 119.7° |
C01 | C05 | N06 | 119.7° | 119.3° |
C01 | C05 | N09 | 130.5° | 132.6° |
C05 | C01 | H27 | 122.4° | 120.3° |
N04 | N06 | C05 | 125.7° | 120.2° |
N04 | N06 | C07 | 126.2° | 132.8° |
C05 | N06 | C07 | 108.1° | 107.0° |
N06 | C05 | N09 | 109.7° | 108.1° |
N06 | C07 | C08 | 106.9° | 107.2° |
N06 | C07 | C10 | 120.1° | 126.4° |
C07 | C08 | N09 | 108.2° | 108.7° |
C08 | C07 | C10 | 133.1° | 126.4° |
C07 | C08 | C12 | 130.1° | 125.7° |
C05 | N09 | C08 | 107.1° | 109.1° |
N09 | C08 | C12 | 121.8° | 125.7° |
C07 | C10 | O11 | 112.0° | 109.4° |
C07 | C10 | H29 | 108.8° | 109.5° |
C07 | C10 | H30 | 108.8° | 109.5° |
O11 | C10 | H29 | 108.8° | 109.5° |
O11 | C10 | H30 | 108.8° | 109.5° |
C10 | O11 | H31 | 109.5° | 113.9° |
C08 | C12 | H34 | 109.5° | 109.5° |
C08 | C12 | H32 | 109.5° | 109.5° |
C08 | C12 | H33 | 109.4° | 109.5° |
C03 | C13 | C14 | 172.3° | 180.0° |
C13 | C14 | C15 | 176.7° | 180.0° |
C14 | C15 | N16 | 126.2° | 125.7° |
C14 | C15 | N19 | 124.2° | 125.7° |
C15 | N16 | C17 | 108.0° | 107.2° |
N16 | C15 | N19 | 109.6° | 108.5° |
C15 | N16 | C20 | 122.2° | 126.4° |
N16 | C17 | C18 | 105.8° | 106.9° |
C17 | N16 | C20 | 129.7° | 126.4° |
N16 | C17 | H35 | 127.1° | 126.5° |
C17 | C18 | N19 | 108.8° | 108.2° |
C17 | C18 | C21 | 127.5° | 125.9° |
C18 | C17 | H35 | 127.1° | 126.5° |
C15 | N19 | C18 | 107.6° | 109.1° |
N19 | C18 | C21 | 123.6° | 125.9° |
N16 | C20 | H36 | 109.5° | 109.5° |
N16 | C20 | H37 | 109.4° | 109.5° |
N16 | C20 | H38 | 109.5° | 109.5° |
C18 | C21 | C22 | 120.1° | 120.1° |
C18 | C21 | C26 | 120.4° | 120.1° |
C21 | C22 | C23 | 122.2° | 119.9° |
C22 | C21 | C26 | 119.5° | 119.8° |
C21 | C22 | H39 | 118.9° | 120.1° |
C22 | C23 | C24 | 118.5° | 120.2° |
C23 | C22 | H39 | 118.9° | 120.1° |
C22 | C23 | H40 | 120.8° | 119.9° |
C23 | C24 | C25 | 119.2° | 120.2° |
C24 | C23 | H40 | 120.7° | 119.9° |
C23 | C24 | H41 | 120.4° | 119.9° |
C24 | C25 | C26 | 121.5° | 120.1° |
C25 | C24 | H41 | 120.4° | 119.9° |
C24 | C25 | H42 | 119.2° | 119.9° |
C21 | C26 | C25 | 119.0° | 119.9° |
C21 | C26 | H43 | 120.5° | 120.1° |
C26 | C25 | H42 | 119.2° | 120.0° |
C25 | C26 | H43 | 120.5° | 120.1° |
H29 | C10 | H30 | 109.5° | 109.4° |
H36 | C20 | H37 | 109.4° | 109.5° |
H36 | C20 | H38 | 109.5° | 109.4° |
H37 | C20 | H38 | 109.5° | 109.5° |
H34 | C12 | H32 | 109.5° | 109.5° |
H34 | C12 | H33 | 109.5° | 109.4° |
H32 | C12 | H33 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | H28 | 180.0° | 180.0° |
C01 | C02 | C03 | N04 | 1.3° | 0.0° |
C02 | C01 | C05 | H27 | 180.0° | 179.8° |
C02 | C01 | C05 | N06 | 4.1° | 0.0° |
C02 | C01 | C05 | N09 | 176.4° | 180.0° |
C01 | C02 | C03 | C13 | 179.9° | 180.0° |
C02 | C03 | N04 | C13 | 178.7° | 179.9° |
C03 | C02 | C01 | C05 | 3.4° | 0.0° |
C02 | C03 | N04 | N06 | 0.2° | 0.1° |
C02 | C03 | C13 | C14 | 17.3° | 173.9° |
C03 | C02 | C01 | H27 | 176.6° | 179.7° |
C03 | N04 | N06 | C05 | 0.7° | 0.1° |
C03 | N04 | N06 | C07 | 177.6° | 180.0° |
N04 | C03 | C13 | C14 | 164.1° | 6.0° |
N04 | C03 | C02 | H28 | 178.7° | 180.0° |
C01 | C05 | N06 | N04 | 3.0° | 0.0° |
C01 | C05 | N06 | N09 | 179.6° | 180.0° |
C01 | C05 | N06 | C07 | 179.6° | 180.0° |
C01 | C05 | N09 | C08 | 178.3° | 180.0° |
C05 | C01 | C02 | H28 | 176.6° | 180.0° |
N04 | N06 | C05 | C07 | 177.4° | 180.0° |
N04 | N06 | C07 | C08 | 178.6° | 180.0° |
N04 | N06 | C05 | N09 | 177.4° | 180.0° |
N04 | N06 | C07 | C10 | 0.1° | 0.1° |
N06 | N04 | C03 | C13 | 178.5° | 180.0° |
C05 | N06 | C07 | C08 | 1.2° | 0.0° |
N06 | C05 | N09 | C08 | 1.3° | 0.0° |
C05 | N06 | C07 | C10 | 177.5° | 179.9° |
N06 | C05 | C01 | H27 | 175.9° | 179.7° |
N06 | C07 | C08 | C10 | 178.4° | 179.9° |
C07 | N06 | C05 | N09 | 0.0° | 0.0° |
N06 | C07 | C08 | N09 | 2.0° | 0.0° |
N06 | C07 | C10 | O11 | 73.9° | 90.1° |
N06 | C07 | C08 | C12 | 178.6° | 180.0° |
N06 | C07 | C10 | H29 | 46.5° | 150.0° |
N06 | C07 | C10 | H30 | 165.7° | 29.9° |
C07 | C08 | N09 | C05 | 2.0° | 0.0° |
C07 | C08 | N09 | C12 | 179.5° | 180.0° |
C08 | C07 | C10 | O11 | 107.8° | 90.1° |
C08 | C07 | C10 | H29 | 131.8° | 29.9° |
C08 | C07 | C10 | H30 | 12.6° | 149.9° |
C07 | C08 | C12 | H34 | 179.4° | 89.9° |
C07 | C08 | C12 | H32 | 60.6° | 150.0° |
C07 | C08 | C12 | H33 | 59.4° | 30.0° |
C05 | N09 | C08 | C12 | 178.5° | 180.0° |
N09 | C05 | C01 | H27 | 3.7° | 0.2° |
N09 | C08 | C07 | C10 | 176.5° | 179.9° |
N09 | C08 | C12 | H34 | 0.0° | 90.1° |
N09 | C08 | C12 | H32 | 120.0° | 30.0° |
N09 | C08 | C12 | H33 | 120.0° | 150.0° |
C07 | C10 | O11 | H29 | 120.4° | 120.0° |
C07 | C10 | O11 | H30 | 120.4° | 120.0° |
C10 | C07 | C08 | C12 | 3.0° | 0.1° |
C07 | C10 | H29 | H30 | 118.8° | 120.1° |
C07 | C10 | O11 | H31 | 180.0° | 179.9° |
O11 | C10 | H29 | H30 | 118.8° | 120.0° |
C08 | C12 | H34 | H32 | 120.0° | 120.1° |
C08 | C12 | H34 | H33 | 120.0° | 120.0° |
C08 | C12 | H32 | H33 | 120.0° | 120.0° |
C03 | C13 | C14 | C15 | 14.9° | 107.9° |
C13 | C03 | C02 | H28 | 0.1° | 0.0° |
C13 | C14 | C15 | N16 | 54.6° | 101.8° |
C13 | C14 | C15 | N19 | 121.8° | 77.9° |
C14 | C15 | N16 | N19 | 176.8° | 179.7° |
C14 | C15 | N16 | C17 | 174.1° | 179.8° |
C14 | C15 | N19 | C18 | 176.5° | 179.8° |
C14 | C15 | N16 | C20 | 3.1° | 0.3° |
C15 | N16 | C17 | C20 | 176.9° | 179.9° |
C15 | N16 | C17 | C18 | 4.0° | 0.0° |
N16 | C15 | N19 | C18 | 0.4° | 0.0° |
C15 | N16 | C17 | H35 | 176.0° | 180.0° |
C15 | N16 | C20 | H36 | 180.0° | 90.0° |
C15 | N16 | C20 | H37 | 60.0° | 149.9° |
C15 | N16 | C20 | H38 | 60.0° | 29.9° |
N16 | C17 | C18 | H35 | 180.0° | 180.0° |
C17 | N16 | C15 | N19 | 2.8° | 0.0° |
N16 | C17 | C18 | N19 | 3.8° | 0.0° |
N16 | C17 | C18 | C21 | 179.8° | 180.0° |
C17 | N16 | C20 | H36 | 3.5° | 90.0° |
C17 | N16 | C20 | H37 | 116.5° | 30.0° |
C17 | N16 | C20 | H38 | 123.5° | 150.1° |
C17 | C18 | N19 | C15 | 2.2° | 0.0° |
C17 | C18 | N19 | C21 | 176.6° | 180.0° |
C18 | C17 | N16 | C20 | 179.1° | 180.0° |
C17 | C18 | C21 | C22 | 179.3° | 180.0° |
C17 | C18 | C21 | C26 | 1.4° | 0.3° |
N19 | C15 | N16 | C20 | 180.0° | 180.0° |
C15 | N19 | C18 | C21 | 178.7° | 180.0° |
N19 | C18 | C21 | C22 | 3.4° | 0.0° |
N19 | C18 | C21 | C26 | 174.5° | 179.8° |
N19 | C18 | C17 | H35 | 176.2° | 179.9° |
C20 | N16 | C17 | H35 | 0.9° | 0.1° |
N16 | C20 | H36 | H37 | 120.0° | 120.0° |
N16 | C20 | H36 | H38 | 120.0° | 120.0° |
N16 | C20 | H37 | H38 | 120.0° | 120.1° |
C18 | C21 | C22 | C26 | 177.9° | 179.7° |
C18 | C21 | C22 | C23 | 178.1° | 179.9° |
C18 | C21 | C26 | C25 | 179.2° | 179.7° |
C21 | C18 | C17 | H35 | 0.2° | 0.0° |
C18 | C21 | C22 | H39 | 1.9° | 0.1° |
C18 | C21 | C26 | H43 | 0.8° | 0.1° |
C21 | C22 | C23 | H39 | 180.0° | 180.0° |
C21 | C22 | C23 | C24 | 0.1° | 0.1° |
C22 | C21 | C26 | C25 | 1.3° | 0.6° |
C21 | C22 | C23 | H40 | 179.9° | 179.9° |
C22 | C21 | C26 | H43 | 178.7° | 179.8° |
C22 | C23 | C24 | H40 | 180.0° | 179.9° |
C22 | C23 | C24 | C25 | 0.7° | 0.0° |
C23 | C22 | C21 | C26 | 0.2° | 0.2° |
C22 | C23 | C24 | H41 | 179.3° | 179.9° |
C23 | C24 | C25 | H41 | 180.0° | 179.9° |
C23 | C24 | C25 | C26 | 1.8° | 0.3° |
C24 | C23 | C22 | H39 | 179.9° | 179.9° |
C23 | C24 | C25 | H42 | 178.2° | 180.0° |
C24 | C25 | C26 | C21 | 2.1° | 0.6° |
C24 | C25 | C26 | H42 | 180.0° | 179.7° |
C25 | C24 | C23 | H40 | 179.3° | 179.9° |
C24 | C25 | C26 | H43 | 177.9° | 179.7° |
C21 | C26 | C25 | H43 | 180.0° | 179.7° |
C26 | C21 | C22 | H39 | 179.8° | 179.8° |
C21 | C26 | C25 | H42 | 177.8° | 179.7° |
C26 | C25 | C24 | H41 | 178.2° | 179.7° |
H27 | C01 | C02 | H28 | 3.4° | 0.2° |
H29 | C10 | O11 | H31 | 59.6° | 60.0° |
H30 | C10 | O11 | H31 | 59.6° | 60.0° |
H36 | C20 | H37 | H38 | 120.0° | 119.9° |
H39 | C22 | C23 | H40 | 0.1° | 0.1° |
H40 | C23 | C24 | H41 | 0.7° | 0.0° |
H41 | C24 | C25 | H42 | 1.8° | 0.1° |
H42 | C25 | C26 | H43 | 2.1° | 0.1° |
H34 | C12 | H32 | H33 | 120.0° | 119.9° |