KI8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
C1 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
C1 | S5 | sing | 1.76Å | 1.81Å | Aromatic |
C2 | C7 | sing | 1.40Å | 1.45Å | Aromatic |
C2 | C8 | sing | 1.43Å | 1.49Å | Aromatic |
N3 | N4 | sing | 1.40Å | 1.42Å | Aromatic |
N3 | C13 | sing | 1.40Å | 1.40Å | |
N4 | C8 | doub | 1.30Å | 1.35Å | Aromatic |
S5 | C6 | sing | 1.76Å | 1.77Å | Aromatic |
C6 | C9 | sing | 1.47Å | 1.48Å | |
C6 | C7 | doub | 1.34Å | 1.36Å | Aromatic |
C8 | C20 | sing | 1.51Å | 1.54Å | |
C9 | N10 | sing | 1.35Å | 1.37Å | |
C9 | O16 | doub | 1.22Å | 1.22Å | |
N10 | C14 | sing | 1.47Å | 1.50Å | |
N10 | C15 | sing | 1.47Å | 1.51Å | |
N11 | C17 | sing | 1.47Å | 1.50Å | |
N11 | C12 | sing | 1.40Å | 1.44Å | |
N11 | C18 | sing | 1.47Å | 1.47Å | |
C12 | C19 | doub | 1.39Å | 1.47Å | Aromatic |
C12 | C22 | sing | 1.39Å | 1.44Å | Aromatic |
C13 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
C13 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
C14 | C18 | sing | 1.53Å | 1.51Å | |
C15 | C17 | sing | 1.53Å | 1.52Å | |
C19 | O21 | sing | 1.36Å | 1.41Å | |
C19 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
O21 | C26 | sing | 1.43Å | 1.44Å | |
C22 | C27 | doub | 1.38Å | 1.42Å | Aromatic |
C23 | C29 | sing | 1.38Å | 1.37Å | Aromatic |
C24 | C30 | doub | 1.38Å | 1.36Å | Aromatic |
C25 | C28 | doub | 1.38Å | 1.42Å | Aromatic |
C27 | C28 | sing | 1.38Å | 1.43Å | Aromatic |
C29 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
C30 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
C7 | H1 | sing | 1.08Å | 1.08Å | |
C15 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C20 | H6 | sing | 1.09Å | 1.10Å | |
C20 | H7 | sing | 1.09Å | 1.10Å | |
C20 | H8 | sing | 1.09Å | 1.10Å | |
C22 | H9 | sing | 1.08Å | 1.08Å | |
C24 | H10 | sing | 1.08Å | 1.08Å | |
C26 | H11 | sing | 1.09Å | 1.10Å | |
C26 | H12 | sing | 1.09Å | 1.10Å | |
C26 | H13 | sing | 1.09Å | 1.10Å | |
C28 | H14 | sing | 1.08Å | 1.08Å | |
C14 | H15 | sing | 1.09Å | 1.10Å | |
C14 | H16 | sing | 1.09Å | 1.10Å | |
C18 | H17 | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C23 | H19 | sing | 1.08Å | 1.08Å | |
C25 | H20 | sing | 1.08Å | 1.08Å | |
C27 | H21 | sing | 1.08Å | 1.08Å | |
C29 | H22 | sing | 1.08Å | 1.08Å | |
C30 | H23 | sing | 1.08Å | 1.08Å | |
C31 | H24 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | N3 | 105.2° | 107.4° |
C2 | C1 | S5 | 113.6° | 109.8° |
C1 | C2 | C7 | 108.7° | 113.0° |
C1 | C2 | C8 | 107.6° | 106.5° |
N3 | C1 | S5 | 141.2° | 142.8° |
C1 | N3 | N4 | 112.0° | 108.1° |
C1 | N3 | C13 | 121.9° | 126.0° |
C1 | S5 | C6 | 88.6° | 91.4° |
C7 | C2 | C8 | 143.6° | 140.5° |
C2 | C7 | C6 | 115.9° | 115.3° |
C2 | C7 | H1 | 122.0° | 122.3° |
C2 | C8 | N4 | 107.7° | 108.6° |
C2 | C8 | C20 | 127.8° | 125.7° |
N4 | N3 | C13 | 126.0° | 125.9° |
N3 | N4 | C8 | 107.4° | 109.4° |
N3 | C13 | C23 | 116.5° | 120.1° |
N3 | C13 | C24 | 120.8° | 120.0° |
N4 | C8 | C20 | 124.5° | 125.7° |
S5 | C6 | C9 | 122.2° | 124.8° |
S5 | C6 | C7 | 113.1° | 110.5° |
C9 | C6 | C7 | 124.1° | 124.8° |
C6 | C9 | N10 | 127.6° | 120.0° |
C6 | C9 | O16 | 112.3° | 120.0° |
C6 | C7 | H1 | 122.0° | 122.4° |
C8 | C20 | H6 | 109.5° | 109.4° |
C8 | C20 | H7 | 109.5° | 109.5° |
C8 | C20 | H8 | 109.5° | 109.5° |
N10 | C9 | O16 | 119.6° | 120.0° |
C9 | N10 | C14 | 115.4° | 120.9° |
C9 | N10 | C15 | 121.4° | 120.9° |
C14 | N10 | C15 | 123.2° | 118.2° |
N10 | C14 | C18 | 111.2° | 108.5° |
N10 | C14 | H15 | 109.0° | 109.6° |
N10 | C14 | H16 | 109.0° | 109.6° |
N10 | C15 | C17 | 103.8° | 108.5° |
N10 | C15 | H2 | 110.9° | 109.7° |
N10 | C15 | H3 | 110.9° | 109.8° |
C17 | N11 | C12 | 115.2° | 111.0° |
C17 | N11 | C18 | 111.2° | 111.2° |
N11 | C17 | C15 | 109.5° | 109.4° |
N11 | C17 | H4 | 109.5° | 109.5° |
N11 | C17 | H5 | 109.5° | 109.5° |
C12 | N11 | C18 | 107.3° | 111.0° |
N11 | C12 | C19 | 121.7° | 120.1° |
N11 | C12 | C22 | 117.6° | 120.1° |
N11 | C18 | C14 | 112.0° | 109.4° |
N11 | C18 | H17 | 108.8° | 109.5° |
N11 | C18 | H18 | 108.9° | 109.5° |
C19 | C12 | C22 | 120.6° | 119.9° |
C12 | C19 | O21 | 120.0° | 120.1° |
C12 | C19 | C25 | 118.7° | 119.8° |
C12 | C22 | C27 | 120.0° | 120.0° |
C12 | C22 | H9 | 120.0° | 120.0° |
C23 | C13 | C24 | 122.7° | 119.9° |
C13 | C23 | C29 | 115.7° | 119.9° |
C13 | C23 | H19 | 122.2° | 120.0° |
C13 | C24 | C30 | 121.2° | 119.9° |
C13 | C24 | H10 | 119.4° | 120.0° |
C18 | C14 | H15 | 109.1° | 109.7° |
C18 | C14 | H16 | 109.1° | 109.6° |
C14 | C18 | H17 | 108.8° | 109.5° |
C14 | C18 | H18 | 108.8° | 109.5° |
C17 | C15 | H2 | 110.9° | 109.6° |
C17 | C15 | H3 | 110.9° | 109.6° |
C15 | C17 | H4 | 109.4° | 109.5° |
C15 | C17 | H5 | 109.5° | 109.5° |
O21 | C19 | C25 | 121.2° | 120.1° |
C19 | O21 | C26 | 126.4° | 117.0° |
C19 | C25 | C28 | 118.8° | 120.0° |
C19 | C25 | H20 | 120.6° | 120.0° |
O21 | C26 | H11 | 109.5° | 109.5° |
O21 | C26 | H12 | 109.4° | 109.5° |
O21 | C26 | H13 | 109.5° | 109.5° |
C22 | C27 | C28 | 118.0° | 120.1° |
C27 | C22 | H9 | 120.0° | 120.0° |
C22 | C27 | H21 | 121.0° | 120.0° |
C23 | C29 | C31 | 121.4° | 120.1° |
C29 | C23 | H19 | 122.2° | 120.1° |
C23 | C29 | H22 | 119.3° | 119.9° |
C24 | C30 | C31 | 116.4° | 120.1° |
C30 | C24 | H10 | 119.4° | 120.1° |
C24 | C30 | H23 | 121.8° | 119.9° |
C25 | C28 | C27 | 123.8° | 120.2° |
C25 | C28 | H14 | 118.1° | 119.9° |
C28 | C25 | H20 | 120.6° | 120.0° |
C27 | C28 | H14 | 118.1° | 119.9° |
C28 | C27 | H21 | 121.0° | 119.9° |
C29 | C31 | C30 | 122.6° | 120.1° |
C31 | C29 | H22 | 119.3° | 119.9° |
C29 | C31 | H24 | 118.7° | 119.9° |
C31 | C30 | H23 | 121.8° | 120.0° |
C30 | C31 | H24 | 118.7° | 120.0° |
H2 | C15 | H3 | 109.5° | 109.7° |
H4 | C17 | H5 | 109.5° | 109.5° |
H6 | C20 | H7 | 109.4° | 109.5° |
H6 | C20 | H8 | 109.5° | 109.5° |
H7 | C20 | H8 | 109.5° | 109.5° |
H11 | C26 | H12 | 109.5° | 109.5° |
H11 | C26 | H13 | 109.5° | 109.4° |
H12 | C26 | H13 | 109.5° | 109.5° |
H15 | C14 | H16 | 109.4° | 109.8° |
H17 | C18 | H18 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | N3 | S5 | 177.8° | 180.0° |
C1 | C2 | C7 | C8 | 176.8° | 179.9° |
C2 | C1 | N3 | N4 | 1.8° | 0.0° |
C2 | C1 | N3 | C13 | 175.3° | 179.7° |
C1 | C2 | C8 | N4 | 0.8° | 0.0° |
C2 | C1 | S5 | C6 | 2.6° | 0.0° |
C1 | C2 | C7 | C6 | 1.8° | 0.0° |
C1 | C2 | C8 | C20 | 178.7° | 180.0° |
C1 | C2 | C7 | H1 | 178.2° | 180.0° |
N3 | C1 | C2 | C7 | 179.6° | 180.0° |
N3 | C1 | C2 | C8 | 1.6° | 0.0° |
C1 | N3 | N4 | C13 | 177.0° | 179.7° |
C1 | N3 | N4 | C8 | 1.4° | 0.0° |
N3 | C1 | S5 | C6 | 179.7° | 180.0° |
C1 | N3 | C13 | C23 | 167.5° | 145.2° |
C1 | N3 | C13 | C24 | 11.8° | 34.4° |
S5 | C1 | C2 | C7 | 1.0° | 0.0° |
S5 | C1 | C2 | C8 | 176.9° | 180.0° |
S5 | C1 | N3 | N4 | 176.0° | 180.0° |
S5 | C1 | N3 | C13 | 6.9° | 0.3° |
C1 | S5 | C6 | C9 | 175.2° | 180.0° |
C1 | S5 | C6 | C7 | 3.6° | 0.0° |
C7 | C2 | C8 | N4 | 177.6° | 180.0° |
C2 | C7 | C6 | S5 | 3.9° | 0.0° |
C2 | C7 | C6 | C9 | 175.3° | 180.0° |
C2 | C7 | C6 | H1 | 180.0° | 180.0° |
C7 | C2 | C8 | C20 | 4.5° | 0.0° |
C2 | C8 | N4 | N3 | 0.3° | 0.0° |
C2 | C8 | N4 | C20 | 178.0° | 180.0° |
C8 | C2 | C7 | C6 | 178.6° | 180.0° |
C8 | C2 | C7 | H1 | 1.4° | 0.1° |
C2 | C8 | C20 | H6 | 177.6° | 90.0° |
C2 | C8 | C20 | H7 | 62.4° | 150.0° |
C2 | C8 | C20 | H8 | 57.6° | 30.0° |
N3 | N4 | C8 | C20 | 177.7° | 180.0° |
N4 | N3 | C13 | C23 | 9.2° | 35.1° |
N4 | N3 | C13 | C24 | 171.5° | 145.3° |
C13 | N3 | N4 | C8 | 175.6° | 179.7° |
N3 | C13 | C23 | C24 | 179.4° | 179.6° |
N3 | C13 | C23 | C29 | 178.7° | 180.0° |
N3 | C13 | C24 | C30 | 179.1° | 180.0° |
N3 | C13 | C24 | H10 | 0.9° | 0.1° |
N3 | C13 | C23 | H19 | 1.3° | 0.1° |
N4 | C8 | C20 | H6 | 0.0° | 90.0° |
N4 | C8 | C20 | H7 | 120.0° | 30.0° |
N4 | C8 | C20 | H8 | 120.0° | 150.0° |
S5 | C6 | C9 | C7 | 170.6° | 180.0° |
S5 | C6 | C9 | N10 | 149.7° | 28.6° |
S5 | C6 | C9 | O16 | 38.4° | 151.3° |
S5 | C6 | C7 | H1 | 176.1° | 180.0° |
C6 | C9 | N10 | O16 | 171.4° | 180.0° |
C6 | C9 | N10 | C14 | 174.0° | 6.5° |
C6 | C9 | N10 | C15 | 7.4° | 173.5° |
C9 | C6 | C7 | H1 | 4.8° | 0.0° |
C7 | C6 | C9 | N10 | 39.7° | 151.4° |
C7 | C6 | C9 | O16 | 132.2° | 28.7° |
C8 | C20 | H6 | H7 | 120.0° | 120.0° |
C8 | C20 | H6 | H8 | 120.0° | 120.0° |
C8 | C20 | H7 | H8 | 120.0° | 120.0° |
C9 | N10 | C14 | C15 | 178.6° | 180.0° |
C9 | N10 | C14 | C18 | 140.3° | 128.8° |
C9 | N10 | C15 | C17 | 131.4° | 128.8° |
C9 | N10 | C15 | H2 | 12.3° | 111.5° |
C9 | N10 | C15 | H3 | 109.5° | 9.0° |
C9 | N10 | C14 | H15 | 99.4° | 111.5° |
C9 | N10 | C14 | H16 | 20.0° | 9.1° |
O16 | C9 | N10 | C14 | 2.5° | 173.6° |
O16 | C9 | N10 | C15 | 178.8° | 6.4° |
N10 | C14 | C18 | N11 | 39.5° | 53.8° |
N10 | C14 | C18 | H15 | 120.2° | 119.7° |
N10 | C14 | C18 | H16 | 120.3° | 119.7° |
C14 | N10 | C15 | C17 | 47.1° | 51.2° |
C14 | N10 | C15 | H2 | 166.2° | 68.5° |
C14 | N10 | C15 | H3 | 72.0° | 171.0° |
N10 | C14 | H15 | H16 | 119.2° | 120.5° |
N10 | C14 | C18 | H17 | 80.9° | 66.2° |
N10 | C14 | C18 | H18 | 159.9° | 173.8° |
N10 | C15 | C17 | N11 | 58.6° | 53.9° |
C15 | N10 | C14 | C18 | 38.3° | 51.2° |
N10 | C15 | C17 | H2 | 119.1° | 119.7° |
N10 | C15 | C17 | H3 | 119.1° | 119.9° |
N10 | C15 | H2 | H3 | 122.7° | 120.6° |
N10 | C15 | C17 | H4 | 178.6° | 66.2° |
N10 | C15 | C17 | H5 | 61.4° | 173.8° |
C15 | N10 | C14 | H15 | 82.0° | 68.5° |
C15 | N10 | C14 | H16 | 158.6° | 170.9° |
C17 | N11 | C12 | C18 | 124.5° | 124.3° |
C17 | N11 | C12 | C19 | 55.2° | 120.1° |
C17 | N11 | C12 | C22 | 126.2° | 60.1° |
C17 | N11 | C18 | C14 | 57.3° | 63.1° |
N11 | C17 | C15 | H4 | 120.0° | 120.0° |
N11 | C17 | C15 | H5 | 120.0° | 120.0° |
N11 | C17 | C15 | H2 | 177.7° | 65.8° |
N11 | C17 | C15 | H3 | 60.5° | 173.7° |
N11 | C17 | H4 | H5 | 120.0° | 120.0° |
C17 | N11 | C18 | H17 | 63.1° | 56.9° |
C17 | N11 | C18 | H18 | 177.7° | 177.0° |
N11 | C12 | C19 | C22 | 178.5° | 179.9° |
C12 | N11 | C18 | C14 | 175.8° | 172.7° |
C12 | N11 | C17 | C15 | 168.1° | 172.7° |
N11 | C12 | C19 | O21 | 1.9° | 0.1° |
N11 | C12 | C19 | C25 | 179.6° | 180.0° |
N11 | C12 | C22 | C27 | 179.3° | 180.0° |
C12 | N11 | C17 | H4 | 48.1° | 67.2° |
C12 | N11 | C17 | H5 | 71.9° | 52.8° |
N11 | C12 | C22 | H9 | 0.7° | 0.1° |
C12 | N11 | C18 | H17 | 63.8° | 67.3° |
C12 | N11 | C18 | H18 | 55.5° | 52.8° |
C18 | N11 | C12 | C19 | 179.7° | 115.6° |
C18 | N11 | C12 | C22 | 1.7° | 64.2° |
N11 | C18 | C14 | H17 | 120.4° | 120.0° |
N11 | C18 | C14 | H18 | 120.4° | 120.0° |
C18 | N11 | C17 | C15 | 69.5° | 63.1° |
C18 | N11 | C17 | H4 | 170.5° | 56.9° |
C18 | N11 | C17 | H5 | 50.5° | 177.0° |
N11 | C18 | C14 | H15 | 80.8° | 65.9° |
N11 | C18 | C14 | H16 | 159.8° | 173.5° |
N11 | C18 | H17 | H18 | 118.9° | 120.1° |
C12 | C19 | O21 | C25 | 177.6° | 179.9° |
C12 | C19 | O21 | C26 | 144.3° | 179.9° |
C19 | C12 | C22 | C27 | 0.7° | 0.1° |
C12 | C19 | C25 | C28 | 1.6° | 0.2° |
C19 | C12 | C22 | H9 | 179.3° | 179.8° |
C12 | C19 | C25 | H20 | 178.5° | 180.0° |
C22 | C12 | C19 | O21 | 179.5° | 180.0° |
C22 | C12 | C19 | C25 | 1.8° | 0.1° |
C12 | C22 | C27 | H9 | 180.0° | 179.9° |
C12 | C22 | C27 | C28 | 0.6° | 0.1° |
C12 | C22 | C27 | H21 | 179.4° | 179.8° |
C13 | C23 | C29 | H19 | 180.0° | 179.9° |
C23 | C13 | C24 | C30 | 0.2° | 0.4° |
C13 | C23 | C29 | C31 | 0.6° | 0.1° |
C23 | C13 | C24 | H10 | 179.8° | 179.7° |
C13 | C23 | C29 | H22 | 179.4° | 179.9° |
C24 | C13 | C23 | C29 | 0.7° | 0.4° |
C13 | C24 | C30 | H10 | 180.0° | 179.9° |
C13 | C24 | C30 | C31 | 0.4° | 0.1° |
C24 | C13 | C23 | H19 | 179.3° | 179.7° |
C13 | C24 | C30 | H23 | 179.6° | 180.0° |
C18 | C14 | H15 | H16 | 119.2° | 120.5° |
C14 | C18 | H17 | H18 | 118.8° | 120.0° |
C17 | C15 | H2 | H3 | 122.6° | 120.4° |
C15 | C17 | H4 | H5 | 120.0° | 120.0° |
O21 | C19 | C25 | C28 | 179.2° | 179.9° |
C19 | O21 | C26 | H11 | 180.0° | 60.0° |
C19 | O21 | C26 | H12 | 60.0° | 60.0° |
C19 | O21 | C26 | H13 | 60.0° | 179.9° |
O21 | C19 | C25 | H20 | 0.8° | 0.1° |
C25 | C19 | O21 | C26 | 38.1° | 0.0° |
C19 | C25 | C28 | H20 | 180.0° | 179.8° |
C19 | C25 | C28 | C27 | 0.2° | 0.2° |
C19 | C25 | C28 | H14 | 179.7° | 180.0° |
O21 | C26 | H11 | H12 | 120.0° | 120.0° |
O21 | C26 | H11 | H13 | 120.0° | 119.9° |
O21 | C26 | H12 | H13 | 120.0° | 120.0° |
C22 | C27 | C28 | C25 | 0.9° | 0.2° |
C22 | C27 | C28 | H21 | 180.0° | 179.7° |
C22 | C27 | C28 | H14 | 179.1° | 180.0° |
C23 | C29 | C31 | H22 | 180.0° | 179.9° |
C23 | C29 | C31 | C30 | 0.0° | 0.2° |
C23 | C29 | C31 | H24 | 180.0° | 180.0° |
C24 | C30 | C31 | C29 | 0.5° | 0.2° |
C24 | C30 | C31 | H23 | 180.0° | 179.9° |
C24 | C30 | C31 | H24 | 179.5° | 180.0° |
C25 | C28 | C27 | H14 | 180.0° | 179.8° |
C25 | C28 | C27 | H21 | 179.1° | 179.8° |
C28 | C27 | C22 | H9 | 179.4° | 179.7° |
C27 | C28 | C25 | H20 | 179.8° | 180.0° |
C29 | C31 | C30 | H24 | 180.0° | 179.8° |
C31 | C29 | C23 | H19 | 179.4° | 180.0° |
C29 | C31 | C30 | H23 | 179.5° | 179.8° |
C31 | C30 | C24 | H10 | 179.6° | 180.0° |
C30 | C31 | C29 | H22 | 180.0° | 179.8° |
H2 | C15 | C17 | H4 | 62.3° | 174.1° |
H2 | C15 | C17 | H5 | 57.7° | 54.1° |
H3 | C15 | C17 | H4 | 59.5° | 53.7° |
H3 | C15 | C17 | H5 | 179.5° | 66.3° |
H6 | C20 | H7 | H8 | 120.0° | 120.0° |
H9 | C22 | C27 | H21 | 0.6° | 0.1° |
H10 | C24 | C30 | H23 | 0.4° | 0.1° |
H11 | C26 | H12 | H13 | 120.0° | 120.0° |
H14 | C28 | C25 | H20 | 0.2° | 0.2° |
H14 | C28 | C27 | H21 | 0.9° | 0.4° |
H15 | C14 | C18 | H17 | 158.9° | 174.1° |
H15 | C14 | C18 | H18 | 39.6° | 54.1° |
H16 | C14 | C18 | H17 | 39.4° | 53.5° |
H16 | C14 | C18 | H18 | 79.9° | 66.5° |
H19 | C23 | C29 | H22 | 0.6° | 0.0° |
H22 | C29 | C31 | H24 | 0.0° | 0.1° |
H23 | C30 | C31 | H24 | 0.5° | 0.1° |