KHH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.33Å | 1.29Å | |
C2 | C3 | sing | 1.48Å | 1.48Å | |
C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
C3 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
O4 | C22 | sing | 1.36Å | 1.37Å | |
C4 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
C5 | F1 | sing | 1.35Å | 1.35Å | |
C5 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
C21 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C7 | sing | 1.51Å | 1.51Å | |
C7 | N1 | sing | 1.47Å | 1.46Å | |
N1 | C20 | sing | 1.47Å | 1.46Å | |
N1 | C8 | sing | 1.47Å | 1.47Å | |
C20 | C19 | sing | 1.53Å | 1.47Å | |
C8 | C9 | sing | 1.53Å | 1.54Å | |
C19 | F2 | sing | 1.40Å | 1.39Å | |
C19 | C10 | sing | 1.53Å | 1.50Å | |
C9 | C10 | sing | 1.53Å | 1.55Å | |
C11 | C10 | sing | 1.53Å | 1.46Å | |
C11 | C12 | sing | 1.47Å | 1.45Å | |
C10 | N3 | sing | 1.47Å | 1.43Å | |
C12 | N2 | trip | 1.14Å | 1.14Å | |
N3 | N6 | sing | 1.40Å | 1.37Å | Aromatic |
N3 | C13 | sing | 1.34Å | 1.37Å | Aromatic |
N6 | C16 | doub | 1.31Å | 1.31Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
O2 | C17 | doub | 1.22Å | 1.22Å | |
C16 | C14 | sing | 1.42Å | 1.41Å | Aromatic |
C16 | N5 | sing | 1.40Å | 1.39Å | |
C14 | C15 | sing | 1.47Å | 1.49Å | |
C17 | N5 | sing | 1.35Å | 1.36Å | |
C17 | O3 | sing | 1.35Å | 1.33Å | |
C18 | O3 | sing | 1.45Å | 1.45Å | |
C15 | N4 | sing | 1.35Å | 1.32Å | |
C15 | O1 | doub | 1.22Å | 1.22Å | |
C7 | H1 | sing | 1.09Å | 1.10Å | |
C7 | H2 | sing | 1.09Å | 1.10Å | |
C9 | H3 | sing | 1.09Å | 1.10Å | |
C9 | H4 | sing | 1.09Å | 1.10Å | |
C11 | H5 | sing | 1.09Å | 1.10Å | |
C11 | H6 | sing | 1.09Å | 1.10Å | |
C18 | H7 | sing | 1.09Å | 1.10Å | |
C18 | H8 | sing | 1.09Å | 1.10Å | |
C18 | H9 | sing | 1.09Å | 1.10Å | |
C19 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.08Å | 1.08Å | |
C4 | H12 | sing | 1.08Å | 1.08Å | |
C2 | H13 | sing | 1.08Å | 1.08Å | |
C1 | H14 | sing | 1.08Å | 1.08Å | |
C1 | H15 | sing | 1.08Å | 1.08Å | |
C21 | H16 | sing | 1.08Å | 1.08Å | |
C8 | H18 | sing | 1.09Å | 1.10Å | |
C8 | H19 | sing | 1.09Å | 1.10Å | |
N4 | H20 | sing | 0.97Å | 1.00Å | |
N4 | H21 | sing | 0.97Å | 1.00Å | |
N5 | H22 | sing | 0.97Å | 1.00Å | |
C20 | H23 | sing | 1.09Å | 1.10Å | |
C20 | H24 | sing | 1.09Å | 1.10Å | |
O4 | H25 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C2 | C3 | 126.5° | 120.0° |
C1 | C2 | H13 | 116.8° | 120.0° |
C2 | C1 | H14 | 120.0° | 120.0° |
C2 | C1 | H15 | 120.0° | 120.0° |
C2 | C3 | C4 | 118.9° | 120.2° |
C2 | C3 | C22 | 122.3° | 120.2° |
C3 | C2 | H13 | 116.7° | 120.0° |
C4 | C3 | C22 | 118.8° | 119.7° |
C3 | C4 | C5 | 119.2° | 119.9° |
C3 | C4 | H12 | 120.4° | 120.0° |
C3 | C22 | O4 | 120.1° | 120.1° |
C3 | C22 | C21 | 119.8° | 119.8° |
O4 | C22 | C21 | 119.9° | 120.1° |
C22 | O4 | H25 | 109.5° | 114.0° |
C4 | C5 | F1 | 118.6° | 119.9° |
C4 | C5 | C6 | 123.7° | 120.2° |
C5 | C4 | H12 | 120.4° | 120.1° |
C22 | C21 | C6 | 120.7° | 120.1° |
C22 | C21 | H16 | 119.7° | 120.0° |
F1 | C5 | C6 | 117.3° | 119.9° |
C5 | C6 | C21 | 117.2° | 120.3° |
C5 | C6 | C7 | 119.8° | 119.8° |
C21 | C6 | C7 | 121.5° | 119.8° |
C6 | C21 | H16 | 119.6° | 119.9° |
C6 | C7 | N1 | 119.3° | 109.4° |
C6 | C7 | H1 | 106.9° | 109.5° |
C6 | C7 | H2 | 107.0° | 109.5° |
C7 | N1 | C20 | 118.1° | 111.0° |
C7 | N1 | C8 | 120.9° | 111.0° |
N1 | C7 | H1 | 107.0° | 109.5° |
N1 | C7 | H2 | 107.0° | 109.5° |
C20 | N1 | C8 | 119.6° | 111.2° |
N1 | C20 | C19 | 111.6° | 109.5° |
N1 | C20 | H23 | 108.9° | 109.5° |
N1 | C20 | H24 | 109.0° | 109.5° |
N1 | C8 | C9 | 114.1° | 109.5° |
N1 | C8 | H18 | 108.3° | 109.5° |
N1 | C8 | H19 | 108.3° | 109.5° |
C20 | C19 | F2 | 112.9° | 109.5° |
C20 | C19 | C10 | 116.6° | 109.3° |
C20 | C19 | H10 | 104.2° | 109.6° |
C19 | C20 | H23 | 108.9° | 109.4° |
C19 | C20 | H24 | 108.9° | 109.5° |
C8 | C9 | C10 | 114.9° | 109.3° |
C8 | C9 | H3 | 108.1° | 109.5° |
C8 | C9 | H4 | 108.1° | 109.5° |
C9 | C8 | H18 | 108.3° | 109.4° |
C9 | C8 | H19 | 108.3° | 109.4° |
F2 | C19 | C10 | 112.6° | 109.5° |
F2 | C19 | H10 | 105.1° | 109.5° |
C19 | C10 | C9 | 101.6° | 109.1° |
C19 | C10 | C11 | 116.0° | 109.6° |
C19 | C10 | N3 | 111.3° | 109.5° |
C10 | C19 | H10 | 103.9° | 109.5° |
C9 | C10 | C11 | 108.6° | 109.5° |
C9 | C10 | N3 | 107.3° | 109.5° |
C10 | C9 | H3 | 108.1° | 109.5° |
C10 | C9 | H4 | 108.1° | 109.6° |
C10 | C11 | C12 | 115.7° | 109.4° |
C11 | C10 | N3 | 111.3° | 109.5° |
C10 | C11 | H5 | 107.9° | 109.5° |
C10 | C11 | H6 | 107.9° | 109.5° |
C11 | C12 | N2 | 177.5° | 179.9° |
C12 | C11 | H5 | 107.9° | 109.5° |
C12 | C11 | H6 | 107.9° | 109.4° |
C10 | N3 | N6 | 118.0° | 125.7° |
C10 | N3 | C13 | 132.2° | 125.7° |
N6 | N3 | C13 | 109.7° | 108.6° |
N3 | N6 | C16 | 107.3° | 108.9° |
N3 | C13 | C14 | 107.1° | 107.6° |
N3 | C13 | H11 | 126.5° | 126.2° |
N6 | C16 | C14 | 110.6° | 107.9° |
N6 | C16 | N5 | 122.5° | 126.1° |
C13 | C14 | C16 | 105.3° | 107.1° |
C13 | C14 | C15 | 128.7° | 126.4° |
C14 | C13 | H11 | 126.4° | 126.2° |
O2 | C17 | N5 | 126.2° | 120.0° |
O2 | C17 | O3 | 126.7° | 120.0° |
C14 | C16 | N5 | 126.9° | 126.0° |
C16 | C14 | C15 | 126.0° | 126.5° |
C16 | N5 | C17 | 125.7° | 120.0° |
C16 | N5 | H22 | 117.2° | 120.0° |
C14 | C15 | N4 | 117.9° | 120.0° |
C14 | C15 | O1 | 121.5° | 120.0° |
N5 | C17 | O3 | 107.0° | 120.0° |
C17 | N5 | H22 | 117.2° | 120.0° |
C17 | O3 | C18 | 117.1° | 117.0° |
O3 | C18 | H7 | 109.5° | 109.4° |
O3 | C18 | H8 | 109.5° | 109.5° |
O3 | C18 | H9 | 109.5° | 109.5° |
N4 | C15 | O1 | 120.6° | 120.0° |
C15 | N4 | H20 | 120.0° | 120.0° |
C15 | N4 | H21 | 120.0° | 120.0° |
H1 | C7 | H2 | 109.5° | 109.5° |
H3 | C9 | H4 | 109.5° | 109.5° |
H5 | C11 | H6 | 109.5° | 109.5° |
H7 | C18 | H8 | 109.5° | 109.4° |
H7 | C18 | H9 | 109.5° | 109.5° |
H8 | C18 | H9 | 109.4° | 109.5° |
H14 | C1 | H15 | 120.0° | 120.0° |
H18 | C8 | H19 | 109.4° | 109.5° |
H20 | N4 | H21 | 120.0° | 120.0° |
H23 | C20 | H24 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C2 | C3 | H13 | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 6.5° | 0.0° |
C1 | C2 | C3 | C22 | 174.7° | 180.0° |
C2 | C1 | H14 | H15 | 180.0° | 180.0° |
C2 | C3 | C4 | C22 | 178.9° | 180.0° |
C2 | C3 | C22 | O4 | 2.5° | 0.0° |
C2 | C3 | C4 | C5 | 179.0° | 179.9° |
C2 | C3 | C22 | C21 | 178.9° | 179.7° |
C2 | C3 | C4 | H12 | 1.0° | 0.0° |
C3 | C2 | C1 | H14 | 180.0° | 180.0° |
C3 | C2 | C1 | H15 | 0.0° | 0.0° |
C4 | C3 | C22 | O4 | 178.6° | 180.0° |
C3 | C4 | C5 | H12 | 180.0° | 180.0° |
C4 | C3 | C22 | C21 | 2.2° | 0.3° |
C3 | C4 | C5 | F1 | 178.4° | 179.9° |
C3 | C4 | C5 | C6 | 6.1° | 0.1° |
C4 | C3 | C2 | H13 | 173.6° | 180.0° |
C3 | C22 | O4 | C21 | 176.4° | 179.7° |
C22 | C3 | C4 | C5 | 0.1° | 0.0° |
C3 | C22 | C21 | C6 | 1.6° | 0.5° |
C22 | C3 | C4 | H12 | 179.9° | 180.0° |
C22 | C3 | C2 | H13 | 5.3° | 0.0° |
C3 | C22 | C21 | H16 | 178.4° | 179.7° |
C3 | C22 | O4 | H25 | 180.0° | 90.0° |
O4 | C22 | C21 | C6 | 174.8° | 179.7° |
O4 | C22 | C21 | H16 | 5.2° | 0.0° |
C4 | C5 | F1 | C6 | 172.7° | 179.9° |
C4 | C5 | C6 | C21 | 9.7° | 0.3° |
C4 | C5 | C6 | C7 | 176.2° | 180.0° |
C22 | C21 | C6 | C5 | 7.3° | 0.6° |
C22 | C21 | C6 | H16 | 180.0° | 179.7° |
C22 | C21 | C6 | C7 | 173.5° | 179.8° |
C21 | C22 | O4 | H25 | 3.6° | 89.7° |
F1 | C5 | C6 | C21 | 177.9° | 179.8° |
F1 | C5 | C6 | C7 | 11.5° | 0.1° |
F1 | C5 | C4 | H12 | 1.6° | 0.1° |
C5 | C6 | C21 | C7 | 166.2° | 179.7° |
C5 | C6 | C7 | N1 | 100.6° | 74.8° |
C5 | C6 | C7 | H1 | 138.0° | 165.2° |
C5 | C6 | C7 | H2 | 20.8° | 45.2° |
C6 | C5 | C4 | H12 | 173.9° | 179.9° |
C5 | C6 | C21 | H16 | 172.7° | 179.7° |
C21 | C6 | C7 | N1 | 93.5° | 105.5° |
C21 | C6 | C7 | H1 | 27.9° | 14.4° |
C21 | C6 | C7 | H2 | 145.1° | 134.5° |
C6 | C7 | N1 | H1 | 121.4° | 120.0° |
C6 | C7 | N1 | H2 | 121.4° | 120.0° |
C6 | C7 | N1 | C20 | 150.1° | 164.2° |
C6 | C7 | N1 | C8 | 43.3° | 71.6° |
C6 | C7 | H1 | H2 | 115.5° | 120.0° |
C7 | C6 | C21 | H16 | 6.5° | 0.1° |
C7 | N1 | C20 | C8 | 166.8° | 124.0° |
C7 | N1 | C20 | C19 | 158.7° | 174.2° |
C7 | N1 | C8 | C9 | 163.7° | 174.2° |
N1 | C7 | H1 | H2 | 115.6° | 120.0° |
C7 | N1 | C8 | H18 | 43.0° | 65.8° |
C7 | N1 | C8 | H19 | 75.6° | 54.2° |
C7 | N1 | C20 | H23 | 81.0° | 54.1° |
C7 | N1 | C20 | H24 | 38.3° | 65.8° |
N1 | C20 | C19 | H23 | 120.3° | 120.1° |
N1 | C20 | C19 | H24 | 120.3° | 120.1° |
C20 | N1 | C8 | C9 | 29.9° | 61.8° |
N1 | C20 | C19 | F2 | 77.5° | 60.8° |
N1 | C20 | C19 | C10 | 55.2° | 59.2° |
C20 | N1 | C7 | H1 | 88.5° | 75.8° |
C20 | N1 | C7 | H2 | 28.7° | 44.2° |
N1 | C20 | C19 | H10 | 169.0° | 179.1° |
C20 | N1 | C8 | H18 | 150.6° | 58.2° |
C20 | N1 | C8 | H19 | 90.8° | 178.3° |
N1 | C20 | H23 | H24 | 119.0° | 120.0° |
C8 | N1 | C20 | C19 | 34.6° | 61.8° |
N1 | C8 | C9 | H18 | 120.7° | 120.1° |
N1 | C8 | C9 | H19 | 120.7° | 120.0° |
N1 | C8 | C9 | C10 | 42.6° | 59.2° |
C8 | N1 | C7 | H1 | 78.1° | 48.4° |
C8 | N1 | C7 | H2 | 164.7° | 168.4° |
N1 | C8 | C9 | H3 | 78.2° | 179.2° |
N1 | C8 | C9 | H4 | 163.4° | 60.8° |
N1 | C8 | H18 | H19 | 117.9° | 120.1° |
C8 | N1 | C20 | H23 | 85.7° | 178.2° |
C8 | N1 | C20 | H24 | 154.9° | 58.2° |
C20 | C19 | F2 | C10 | 134.6° | 119.8° |
C20 | C19 | F2 | H10 | 113.0° | 120.1° |
C20 | C19 | C10 | H10 | 114.0° | 120.0° |
C20 | C19 | C10 | C9 | 64.1° | 57.7° |
C20 | C19 | C10 | C11 | 53.4° | 62.3° |
C20 | C19 | C10 | N3 | 178.0° | 177.6° |
C19 | C20 | H23 | H24 | 119.0° | 119.9° |
C8 | C9 | C10 | C19 | 56.0° | 57.7° |
C8 | C9 | C10 | H3 | 120.8° | 119.9° |
C8 | C9 | C10 | H4 | 120.8° | 120.0° |
C8 | C9 | C10 | C11 | 66.8° | 62.3° |
C8 | C9 | C10 | N3 | 172.8° | 177.6° |
C8 | C9 | H3 | H4 | 117.5° | 120.1° |
C9 | C8 | H18 | H19 | 117.9° | 119.9° |
F2 | C19 | C10 | H10 | 113.2° | 120.0° |
F2 | C19 | C10 | C9 | 68.7° | 62.3° |
F2 | C19 | C10 | C11 | 173.8° | 177.7° |
F2 | C19 | C10 | N3 | 45.3° | 57.6° |
F2 | C19 | C20 | H23 | 162.2° | 59.3° |
F2 | C19 | C20 | H24 | 42.9° | 179.2° |
C19 | C10 | C9 | C11 | 122.7° | 120.0° |
C19 | C10 | C9 | N3 | 116.9° | 119.9° |
C19 | C10 | C11 | N3 | 128.5° | 120.2° |
C19 | C10 | C11 | C12 | 166.3° | 60.3° |
C19 | C10 | N3 | N6 | 54.3° | 104.7° |
C19 | C10 | N3 | C13 | 129.3° | 75.7° |
C19 | C10 | C9 | H3 | 64.9° | 177.6° |
C19 | C10 | C9 | H4 | 176.7° | 62.3° |
C19 | C10 | C11 | H5 | 45.4° | 179.7° |
C19 | C10 | C11 | H6 | 72.8° | 59.7° |
C10 | C19 | C20 | H23 | 65.1° | 179.3° |
C10 | C19 | C20 | H24 | 175.5° | 60.8° |
C9 | C10 | C11 | N3 | 117.9° | 120.1° |
C9 | C10 | C11 | C12 | 52.8° | 180.0° |
C9 | C10 | N3 | N6 | 164.7° | 15.0° |
C9 | C10 | N3 | C13 | 19.0° | 164.7° |
C10 | C9 | H3 | H4 | 117.5° | 120.1° |
C9 | C10 | C11 | H5 | 68.1° | 60.0° |
C9 | C10 | C11 | H6 | 173.7° | 60.1° |
C9 | C10 | C19 | H10 | 178.1° | 177.7° |
C10 | C9 | C8 | H18 | 163.3° | 60.8° |
C10 | C9 | C8 | H19 | 78.1° | 179.2° |
C10 | C11 | C12 | H5 | 120.9° | 120.0° |
C10 | C11 | C12 | H6 | 120.9° | 120.0° |
C10 | C11 | C12 | N2 | 118.4° | 114.0° |
C11 | C10 | N3 | N6 | 76.7° | 135.1° |
C11 | C10 | N3 | C13 | 99.7° | 44.5° |
C11 | C10 | C9 | H3 | 172.4° | 57.6° |
C11 | C10 | C9 | H4 | 54.0° | 177.7° |
C10 | C11 | H5 | H6 | 117.2° | 120.0° |
C11 | C10 | C19 | H10 | 60.6° | 57.7° |
C12 | C11 | C10 | N3 | 65.1° | 59.9° |
C12 | C11 | H5 | H6 | 117.2° | 120.0° |
C10 | N3 | N6 | C13 | 177.1° | 179.7° |
C10 | N3 | N6 | C16 | 177.6° | 180.0° |
C10 | N3 | C13 | C14 | 178.2° | 179.8° |
N3 | C10 | C9 | H3 | 52.0° | 62.5° |
N3 | C10 | C9 | H4 | 66.4° | 57.5° |
N3 | C10 | C11 | H5 | 174.0° | 60.1° |
N3 | C10 | C11 | H6 | 55.8° | 179.8° |
N3 | C10 | C19 | H10 | 67.9° | 62.5° |
C10 | N3 | C13 | H11 | 1.8° | 0.3° |
N2 | C12 | C11 | H5 | 2.5° | 6.0° |
N2 | C12 | C11 | H6 | 120.7° | 126.1° |
N6 | N3 | C13 | C14 | 1.6° | 0.5° |
N3 | N6 | C16 | C14 | 0.8° | 0.0° |
N3 | N6 | C16 | N5 | 178.6° | 179.7° |
N6 | N3 | C13 | H11 | 178.4° | 180.0° |
C13 | N3 | N6 | C16 | 0.5° | 0.3° |
N3 | C13 | C14 | H11 | 180.0° | 179.6° |
N3 | C13 | C14 | C16 | 2.0° | 0.4° |
N3 | C13 | C14 | C15 | 178.7° | 179.5° |
N6 | C16 | C14 | C13 | 1.7° | 0.3° |
N6 | C16 | C14 | N5 | 177.7° | 179.8° |
N6 | C16 | C14 | C15 | 178.9° | 179.7° |
N6 | C16 | N5 | C17 | 13.5° | 0.3° |
N6 | C16 | N5 | H22 | 166.6° | 179.7° |
C13 | C14 | C16 | C15 | 179.3° | 180.0° |
C13 | C14 | C16 | N5 | 179.4° | 180.0° |
C13 | C14 | C15 | N4 | 1.4° | 0.0° |
C13 | C14 | C15 | O1 | 175.7° | 179.9° |
O2 | C17 | N5 | C16 | 7.1° | 0.0° |
O2 | C17 | N5 | O3 | 176.4° | 180.0° |
O2 | C17 | O3 | C18 | 2.4° | 0.0° |
O2 | C17 | N5 | H22 | 173.0° | 180.0° |
C14 | C16 | N5 | C17 | 164.0° | 180.0° |
C16 | C14 | C15 | N4 | 179.4° | 179.9° |
C16 | C14 | C15 | O1 | 3.5° | 0.1° |
C16 | C14 | C13 | H11 | 178.0° | 180.0° |
C14 | C16 | N5 | H22 | 16.0° | 0.0° |
N5 | C16 | C14 | C15 | 1.3° | 0.0° |
C16 | N5 | C17 | H22 | 180.0° | 180.0° |
C16 | N5 | C17 | O3 | 176.5° | 180.0° |
C14 | C15 | N4 | O1 | 177.2° | 180.0° |
C15 | C14 | C13 | H11 | 1.3° | 0.0° |
C14 | C15 | N4 | H20 | 177.2° | 179.9° |
C14 | C15 | N4 | H21 | 2.8° | 0.0° |
N5 | C17 | O3 | C18 | 178.9° | 180.0° |
C17 | O3 | C18 | H7 | 180.0° | 60.0° |
C17 | O3 | C18 | H8 | 60.0° | 60.0° |
C17 | O3 | C18 | H9 | 60.0° | 180.0° |
O3 | C17 | N5 | H22 | 3.5° | 0.0° |
O3 | C18 | H7 | H8 | 120.0° | 120.0° |
O3 | C18 | H7 | H9 | 120.0° | 120.0° |
O3 | C18 | H8 | H9 | 120.0° | 120.1° |
C15 | N4 | H20 | H21 | 180.0° | 179.9° |
O1 | C15 | N4 | H20 | 0.0° | 0.0° |
O1 | C15 | N4 | H21 | 180.0° | 179.9° |
H3 | C9 | C8 | H18 | 42.5° | 59.1° |
H3 | C9 | C8 | H19 | 161.1° | 60.9° |
H4 | C9 | C8 | H18 | 75.9° | 179.1° |
H4 | C9 | C8 | H19 | 42.7° | 59.2° |
H7 | C18 | H8 | H9 | 120.0° | 120.0° |
H10 | C19 | C20 | H23 | 48.7° | 60.8° |
H10 | C19 | C20 | H24 | 70.7° | 59.1° |
H13 | C2 | C1 | H14 | 0.0° | 0.1° |
H13 | C2 | C1 | H15 | 180.0° | 180.0° |