KIS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
C1 | C4 | doub | 1.36Å | 1.35Å | Aromatic |
C1 | C7 | sing | 1.47Å | 1.43Å | |
N2 | C4 | sing | 1.36Å | 1.40Å | Aromatic |
N2 | C5 | sing | 1.36Å | 1.40Å | Aromatic |
N2 | C6 | sing | 1.40Å | 1.44Å | |
N3 | C5 | doub | 1.30Å | 1.32Å | Aromatic |
C4 | C15 | sing | 1.51Å | 1.50Å | |
C6 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
C6 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
C7 | O12 | doub | 1.22Å | 1.25Å | |
C7 | O14 | sing | 1.35Å | 1.32Å | |
C8 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
C10 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
C10 | O35 | sing | 1.36Å | 1.40Å | |
O14 | C21 | sing | 1.45Å | 1.41Å | |
C16 | C20 | doub | 1.38Å | 1.45Å | Aromatic |
C17 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
C21 | C22 | sing | 1.53Å | 1.53Å | |
C30 | N32 | sing | 1.36Å | 1.38Å | Aromatic |
C30 | C33 | doub | 1.37Å | 1.37Å | Aromatic |
C30 | C36 | sing | 1.47Å | 1.39Å | |
N31 | C33 | sing | 1.36Å | 1.41Å | Aromatic |
N31 | C34 | sing | 1.36Å | 1.45Å | Aromatic |
N31 | C35 | sing | 1.40Å | 1.40Å | |
N32 | C34 | doub | 1.30Å | 1.37Å | Aromatic |
C33 | C41 | sing | 1.51Å | 1.51Å | |
C35 | C37 | doub | 1.39Å | 1.40Å | Aromatic |
C35 | C42 | sing | 1.39Å | 1.40Å | Aromatic |
C36 | O39 | doub | 1.22Å | 1.20Å | |
C36 | O40 | sing | 1.35Å | 1.32Å | |
C37 | C38 | sing | 1.38Å | 1.40Å | Aromatic |
C38 | C43 | doub | 1.38Å | 1.39Å | Aromatic |
O40 | C45 | sing | 1.45Å | 1.43Å | |
C42 | C44 | doub | 1.39Å | 1.40Å | Aromatic |
C43 | C44 | sing | 1.39Å | 1.41Å | Aromatic |
C44 | O35 | sing | 1.36Å | 1.40Å | |
C45 | C46 | sing | 1.53Å | 1.57Å | |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C8 | H2 | sing | 1.08Å | 1.08Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C15 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.08Å | 1.08Å | |
C20 | H7 | sing | 1.08Å | 1.08Å | |
C21 | H8 | sing | 1.09Å | 1.10Å | |
C21 | H9 | sing | 1.09Å | 1.10Å | |
C22 | H10 | sing | 1.09Å | 1.10Å | |
C22 | H11 | sing | 1.09Å | 1.10Å | |
C22 | H12 | sing | 1.09Å | 1.10Å | |
C16 | H13 | sing | 1.08Å | 1.08Å | |
C34 | H14 | sing | 1.08Å | 1.08Å | |
C37 | H15 | sing | 1.08Å | 1.08Å | |
C38 | H16 | sing | 1.08Å | 1.08Å | |
C41 | H17 | sing | 1.09Å | 1.10Å | |
C41 | H18 | sing | 1.09Å | 1.10Å | |
C41 | H19 | sing | 1.09Å | 1.10Å | |
C42 | H20 | sing | 1.08Å | 1.08Å | |
C43 | H21 | sing | 1.08Å | 1.08Å | |
C45 | H22 | sing | 1.09Å | 1.10Å | |
C45 | H23 | sing | 1.09Å | 1.10Å | |
C46 | H24 | sing | 1.09Å | 1.10Å | |
C46 | H25 | sing | 1.09Å | 1.10Å | |
C46 | H26 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N3 | C1 | C4 | 113.8° | 107.6° |
N3 | C1 | C7 | 124.6° | 126.2° |
C1 | N3 | C5 | 105.8° | 109.1° |
C4 | C1 | C7 | 121.4° | 126.2° |
C1 | C4 | N2 | 102.6° | 106.8° |
C1 | C4 | C15 | 131.1° | 126.6° |
C1 | C7 | O12 | 125.1° | 120.0° |
C1 | C7 | O14 | 113.5° | 120.0° |
C4 | N2 | C5 | 108.6° | 107.6° |
C4 | N2 | C6 | 129.3° | 126.3° |
N2 | C4 | C15 | 126.3° | 126.6° |
C5 | N2 | C6 | 122.1° | 126.2° |
N2 | C5 | N3 | 109.1° | 109.0° |
N2 | C5 | H1 | 125.5° | 125.5° |
N2 | C6 | C8 | 118.6° | 120.0° |
N2 | C6 | C16 | 118.1° | 120.0° |
N3 | C5 | H1 | 125.5° | 125.5° |
C4 | C15 | H3 | 109.5° | 109.5° |
C4 | C15 | H4 | 109.5° | 109.4° |
C4 | C15 | H5 | 109.5° | 109.4° |
C8 | C6 | C16 | 123.2° | 119.9° |
C6 | C8 | C10 | 116.3° | 119.9° |
C6 | C8 | H2 | 121.9° | 120.1° |
C6 | C16 | C20 | 117.4° | 120.0° |
C6 | C16 | H13 | 121.3° | 120.0° |
O12 | C7 | O14 | 121.2° | 119.9° |
C7 | O14 | C21 | 111.7° | 117.0° |
C8 | C10 | C17 | 123.5° | 119.9° |
C8 | C10 | O35 | 119.3° | 120.1° |
C10 | C8 | H2 | 121.8° | 120.0° |
C17 | C10 | O35 | 117.1° | 120.0° |
C10 | C17 | C20 | 118.5° | 120.1° |
C10 | C17 | H6 | 120.7° | 120.0° |
C10 | O35 | C44 | 124.3° | 118.0° |
O14 | C21 | C22 | 105.6° | 109.4° |
O14 | C21 | H8 | 110.4° | 109.5° |
O14 | C21 | H9 | 110.4° | 109.5° |
C16 | C20 | C17 | 121.1° | 120.1° |
C16 | C20 | H7 | 119.5° | 119.9° |
C20 | C16 | H13 | 121.3° | 120.0° |
C20 | C17 | H6 | 120.8° | 119.9° |
C17 | C20 | H7 | 119.4° | 119.9° |
C22 | C21 | H8 | 110.4° | 109.5° |
C22 | C21 | H9 | 110.4° | 109.5° |
C21 | C22 | H10 | 109.5° | 109.4° |
C21 | C22 | H11 | 109.5° | 109.5° |
C21 | C22 | H12 | 109.5° | 109.5° |
N32 | C30 | C33 | 118.1° | 107.5° |
N32 | C30 | C36 | 118.2° | 126.2° |
C30 | N32 | C34 | 102.2° | 109.1° |
C33 | C30 | C36 | 123.7° | 126.3° |
C30 | C33 | N31 | 101.4° | 106.8° |
C30 | C33 | C41 | 135.3° | 126.6° |
C30 | C36 | O39 | 125.3° | 120.0° |
C30 | C36 | O40 | 117.5° | 120.1° |
C33 | N31 | C34 | 108.7° | 107.6° |
C33 | N31 | C35 | 126.1° | 126.2° |
N31 | C33 | C41 | 123.3° | 126.6° |
C34 | N31 | C35 | 125.1° | 126.2° |
N31 | C34 | N32 | 109.6° | 109.0° |
N31 | C34 | H14 | 125.2° | 125.4° |
N31 | C35 | C37 | 119.2° | 120.0° |
N31 | C35 | C42 | 117.2° | 120.0° |
N32 | C34 | H14 | 125.2° | 125.5° |
C33 | C41 | H17 | 109.5° | 109.5° |
C33 | C41 | H18 | 109.4° | 109.4° |
C33 | C41 | H19 | 109.5° | 109.5° |
C37 | C35 | C42 | 123.5° | 119.9° |
C35 | C37 | C38 | 119.1° | 120.1° |
C35 | C37 | H15 | 120.5° | 120.0° |
C35 | C42 | C44 | 115.1° | 119.9° |
C35 | C42 | H20 | 122.5° | 120.0° |
O39 | C36 | O40 | 117.3° | 120.0° |
C36 | O40 | C45 | 110.5° | 117.0° |
C37 | C38 | C43 | 120.5° | 120.1° |
C38 | C37 | H15 | 120.5° | 119.9° |
C37 | C38 | H16 | 119.7° | 120.0° |
C38 | C43 | C44 | 117.8° | 120.1° |
C43 | C38 | H16 | 119.7° | 120.0° |
C38 | C43 | H21 | 121.1° | 119.9° |
O40 | C45 | C46 | 110.6° | 109.5° |
O40 | C45 | H22 | 109.2° | 109.5° |
O40 | C45 | H23 | 109.2° | 109.5° |
C42 | C44 | C43 | 123.9° | 120.0° |
C42 | C44 | O35 | 118.1° | 120.0° |
C44 | C42 | H20 | 122.5° | 120.1° |
C43 | C44 | O35 | 117.9° | 120.0° |
C44 | C43 | H21 | 121.1° | 120.0° |
C46 | C45 | H22 | 109.2° | 109.5° |
C46 | C45 | H23 | 109.2° | 109.5° |
C45 | C46 | H24 | 109.5° | 109.5° |
C45 | C46 | H25 | 109.5° | 109.5° |
C45 | C46 | H26 | 109.4° | 109.5° |
H3 | C15 | H4 | 109.4° | 109.5° |
H3 | C15 | H5 | 109.5° | 109.5° |
H4 | C15 | H5 | 109.5° | 109.5° |
H8 | C21 | H9 | 109.5° | 109.5° |
H10 | C22 | H11 | 109.4° | 109.5° |
H10 | C22 | H12 | 109.5° | 109.5° |
H11 | C22 | H12 | 109.5° | 109.5° |
H17 | C41 | H18 | 109.5° | 109.5° |
H17 | C41 | H19 | 109.4° | 109.5° |
H18 | C41 | H19 | 109.5° | 109.5° |
H22 | C45 | H23 | 109.5° | 109.5° |
H24 | C46 | H25 | 109.5° | 109.5° |
H24 | C46 | H26 | 109.5° | 109.5° |
H25 | C46 | H26 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N3 | C1 | C4 | C7 | 176.1° | 180.0° |
N3 | C1 | C4 | N2 | 3.0° | 0.0° |
C1 | N3 | C5 | N2 | 1.2° | 0.0° |
N3 | C1 | C4 | C15 | 178.3° | 179.9° |
N3 | C1 | C7 | O12 | 171.1° | 179.9° |
N3 | C1 | C7 | O14 | 4.2° | 0.0° |
C1 | N3 | C5 | H1 | 178.8° | 180.0° |
C1 | C4 | N2 | C15 | 178.8° | 180.0° |
C1 | C4 | N2 | C5 | 3.6° | 0.0° |
C1 | C4 | N2 | C6 | 174.2° | 179.9° |
C4 | C1 | N3 | C5 | 1.2° | 0.0° |
C4 | C1 | C7 | O12 | 4.6° | 0.0° |
C4 | C1 | C7 | O14 | 179.9° | 180.0° |
C1 | C4 | C15 | H3 | 90.9° | 90.0° |
C1 | C4 | C15 | H4 | 149.1° | 150.0° |
C1 | C4 | C15 | H5 | 29.1° | 30.0° |
C7 | C1 | C4 | N2 | 179.1° | 180.0° |
C7 | C1 | N3 | C5 | 177.2° | 180.0° |
C7 | C1 | C4 | C15 | 2.2° | 0.0° |
C1 | C7 | O12 | O14 | 175.0° | 180.0° |
C1 | C7 | O14 | C21 | 179.5° | 180.0° |
C4 | N2 | C5 | C6 | 178.0° | 179.9° |
C4 | N2 | C5 | N3 | 3.1° | 0.0° |
C4 | N2 | C6 | C8 | 52.7° | 130.0° |
C4 | N2 | C6 | C16 | 130.3° | 49.7° |
C4 | N2 | C5 | H1 | 176.9° | 180.0° |
N2 | C4 | C15 | H3 | 90.7° | 90.0° |
N2 | C4 | C15 | H4 | 29.3° | 30.0° |
N2 | C4 | C15 | H5 | 149.3° | 149.9° |
N2 | C5 | N3 | H1 | 180.0° | 180.0° |
C5 | N2 | C4 | C15 | 177.7° | 180.0° |
C5 | N2 | C6 | C8 | 124.8° | 50.1° |
C5 | N2 | C6 | C16 | 52.2° | 130.2° |
C6 | N2 | C5 | N3 | 174.8° | 179.9° |
C6 | N2 | C4 | C15 | 4.6° | 0.0° |
N2 | C6 | C8 | C16 | 176.9° | 179.7° |
N2 | C6 | C8 | C10 | 177.5° | 179.7° |
N2 | C6 | C16 | C20 | 176.2° | 179.7° |
C6 | N2 | C5 | H1 | 5.2° | 0.1° |
N2 | C6 | C8 | H2 | 2.6° | 0.3° |
N2 | C6 | C16 | H13 | 3.8° | 0.3° |
C4 | C15 | H3 | H4 | 120.0° | 120.0° |
C4 | C15 | H3 | H5 | 120.0° | 120.0° |
C4 | C15 | H4 | H5 | 120.0° | 119.9° |
C6 | C8 | C10 | H2 | 180.0° | 180.0° |
C6 | C8 | C10 | C17 | 0.6° | 0.0° |
C6 | C8 | C10 | O35 | 176.8° | 180.0° |
C8 | C6 | C16 | C20 | 0.7° | 0.0° |
C8 | C6 | C16 | H13 | 179.3° | 180.0° |
C16 | C6 | C8 | C10 | 0.6° | 0.0° |
C6 | C16 | C20 | H13 | 180.0° | 180.0° |
C6 | C16 | C20 | C17 | 2.0° | 0.0° |
C16 | C6 | C8 | H2 | 179.5° | 180.0° |
C6 | C16 | C20 | H7 | 178.1° | 180.0° |
O12 | C7 | O14 | C21 | 4.9° | 0.0° |
C7 | O14 | C21 | C22 | 128.2° | 180.0° |
C7 | O14 | C21 | H8 | 8.8° | 60.0° |
C7 | O14 | C21 | H9 | 112.5° | 60.0° |
C8 | C10 | C17 | O35 | 176.3° | 180.0° |
C8 | C10 | C17 | C20 | 0.6° | 0.0° |
C8 | C10 | O35 | C44 | 60.6° | 179.5° |
C8 | C10 | C17 | H6 | 179.4° | 180.0° |
C10 | C17 | C20 | C16 | 2.0° | 0.1° |
C10 | C17 | C20 | H6 | 180.0° | 179.9° |
C17 | C10 | O35 | C44 | 122.9° | 0.5° |
C17 | C10 | C8 | H2 | 179.4° | 180.0° |
C10 | C17 | C20 | H7 | 178.1° | 180.0° |
O35 | C10 | C17 | C20 | 175.6° | 179.9° |
C10 | O35 | C44 | C42 | 14.2° | 90.0° |
C10 | O35 | C44 | C43 | 166.2° | 90.1° |
O35 | C10 | C8 | H2 | 3.2° | 0.1° |
O35 | C10 | C17 | H6 | 4.4° | 0.0° |
O14 | C21 | C22 | H8 | 119.4° | 120.0° |
O14 | C21 | C22 | H9 | 119.4° | 120.0° |
O14 | C21 | H8 | H9 | 121.8° | 120.0° |
O14 | C21 | C22 | H10 | 180.0° | 180.0° |
O14 | C21 | C22 | H11 | 60.0° | 60.0° |
O14 | C21 | C22 | H12 | 60.0° | 60.0° |
C16 | C20 | C17 | H7 | 180.0° | 180.0° |
C16 | C20 | C17 | H6 | 178.0° | 180.0° |
C17 | C20 | C16 | H13 | 178.0° | 180.0° |
C22 | C21 | H8 | H9 | 121.8° | 120.0° |
C21 | C22 | H10 | H11 | 120.0° | 120.0° |
C21 | C22 | H10 | H12 | 120.0° | 120.0° |
C21 | C22 | H11 | H12 | 120.0° | 120.0° |
N32 | C30 | C33 | C36 | 177.8° | 179.8° |
N32 | C30 | C33 | N31 | 0.6° | 0.0° |
C30 | N32 | C34 | N31 | 2.3° | 0.0° |
N32 | C30 | C33 | C41 | 178.8° | 180.0° |
N32 | C30 | C36 | O39 | 171.7° | 180.0° |
N32 | C30 | C36 | O40 | 9.4° | 0.0° |
C30 | N32 | C34 | H14 | 177.6° | 179.9° |
C30 | C33 | N31 | C41 | 179.5° | 180.0° |
C30 | C33 | N31 | C34 | 0.9° | 0.0° |
C30 | C33 | N31 | C35 | 177.2° | 180.0° |
C33 | C30 | N32 | C34 | 1.9° | 0.0° |
C33 | C30 | C36 | O39 | 10.5° | 0.3° |
C33 | C30 | C36 | O40 | 168.5° | 179.7° |
C30 | C33 | C41 | H17 | 90.4° | 90.1° |
C30 | C33 | C41 | H18 | 149.5° | 149.9° |
C30 | C33 | C41 | H19 | 29.6° | 29.9° |
C36 | C30 | C33 | N31 | 178.5° | 179.7° |
C36 | C30 | N32 | C34 | 179.9° | 179.8° |
C36 | C30 | C33 | C41 | 0.9° | 0.2° |
C30 | C36 | O39 | O40 | 179.0° | 180.0° |
C30 | C36 | O40 | C45 | 176.3° | 180.0° |
C33 | N31 | C34 | C35 | 176.3° | 180.0° |
C33 | N31 | C34 | N32 | 2.2° | 0.0° |
C33 | N31 | C35 | C37 | 66.1° | 50.1° |
C33 | N31 | C35 | C42 | 115.6° | 129.7° |
C33 | N31 | C34 | H14 | 177.8° | 179.9° |
N31 | C33 | C41 | H17 | 90.3° | 90.0° |
N31 | C33 | C41 | H18 | 29.7° | 30.0° |
N31 | C33 | C41 | H19 | 149.7° | 150.0° |
N31 | C34 | N32 | H14 | 180.0° | 179.9° |
C34 | N31 | C33 | C41 | 179.6° | 180.0° |
C34 | N31 | C35 | C37 | 118.2° | 129.9° |
C34 | N31 | C35 | C42 | 60.2° | 50.3° |
C35 | N31 | C34 | N32 | 178.5° | 180.0° |
C35 | N31 | C33 | C41 | 3.3° | 0.0° |
N31 | C35 | C37 | C42 | 178.2° | 179.8° |
N31 | C35 | C37 | C38 | 177.0° | 180.0° |
N31 | C35 | C42 | C44 | 176.6° | 180.0° |
C35 | N31 | C34 | H14 | 1.4° | 0.1° |
N31 | C35 | C37 | H15 | 3.0° | 0.0° |
N31 | C35 | C42 | H20 | 3.4° | 0.0° |
C33 | C41 | H17 | H18 | 120.0° | 120.0° |
C33 | C41 | H17 | H19 | 120.0° | 120.0° |
C33 | C41 | H18 | H19 | 120.0° | 120.0° |
C35 | C37 | C38 | H15 | 180.0° | 180.0° |
C35 | C37 | C38 | C43 | 0.4° | 0.1° |
C37 | C35 | C42 | C44 | 1.7° | 0.2° |
C35 | C37 | C38 | H16 | 179.7° | 180.0° |
C37 | C35 | C42 | H20 | 178.3° | 179.7° |
C42 | C35 | C37 | C38 | 1.2° | 0.2° |
C35 | C42 | C44 | H20 | 180.0° | 180.0° |
C35 | C42 | C44 | C43 | 0.6° | 0.0° |
C35 | C42 | C44 | O35 | 179.9° | 180.0° |
C42 | C35 | C37 | H15 | 178.8° | 179.8° |
O39 | C36 | O40 | C45 | 4.6° | 0.0° |
C36 | O40 | C45 | C46 | 137.8° | 180.0° |
C36 | O40 | C45 | H22 | 17.6° | 60.0° |
C36 | O40 | C45 | H23 | 102.0° | 60.0° |
C37 | C38 | C43 | H16 | 180.0° | 179.9° |
C37 | C38 | C43 | C44 | 1.3° | 0.3° |
C37 | C38 | C43 | H21 | 178.7° | 179.9° |
C38 | C43 | C44 | C42 | 0.8° | 0.2° |
C38 | C43 | C44 | H21 | 180.0° | 179.8° |
C38 | C43 | C44 | O35 | 178.7° | 179.7° |
C43 | C38 | C37 | H15 | 179.6° | 180.0° |
O40 | C45 | C46 | H22 | 120.2° | 120.1° |
O40 | C45 | C46 | H23 | 120.2° | 120.0° |
O40 | C45 | H22 | H23 | 119.5° | 120.0° |
O40 | C45 | C46 | H24 | 180.0° | 60.0° |
O40 | C45 | C46 | H25 | 60.0° | 60.0° |
O40 | C45 | C46 | H26 | 60.0° | 180.0° |
C42 | C44 | C43 | O35 | 179.5° | 179.9° |
C42 | C44 | C43 | H21 | 179.2° | 180.0° |
C44 | C43 | C38 | H16 | 178.7° | 179.8° |
C43 | C44 | C42 | H20 | 179.4° | 179.9° |
O35 | C44 | C42 | H20 | 0.1° | 0.0° |
O35 | C44 | C43 | H21 | 1.3° | 0.1° |
C46 | C45 | H22 | H23 | 119.5° | 120.0° |
C45 | C46 | H24 | H25 | 120.0° | 120.0° |
C45 | C46 | H24 | H26 | 120.0° | 120.0° |
C45 | C46 | H25 | H26 | 120.0° | 120.0° |
H3 | C15 | H4 | H5 | 120.0° | 120.1° |
H6 | C17 | C20 | H7 | 1.9° | 0.0° |
H7 | C20 | C16 | H13 | 1.9° | 0.0° |
H8 | C21 | C22 | H10 | 60.7° | 60.0° |
H8 | C21 | C22 | H11 | 179.4° | 60.0° |
H8 | C21 | C22 | H12 | 59.4° | 180.0° |
H9 | C21 | C22 | H10 | 60.6° | 60.0° |
H9 | C21 | C22 | H11 | 59.4° | 180.0° |
H9 | C21 | C22 | H12 | 179.4° | 60.0° |
H10 | C22 | H11 | H12 | 120.0° | 120.0° |
H15 | C37 | C38 | H16 | 0.4° | 0.1° |
H16 | C38 | C43 | H21 | 1.3° | 0.0° |
H17 | C41 | H18 | H19 | 120.0° | 120.0° |
H22 | C45 | C46 | H24 | 59.8° | 179.9° |
H22 | C45 | C46 | H25 | 179.8° | 60.0° |
H22 | C45 | C46 | H26 | 60.2° | 60.0° |
H23 | C45 | C46 | H24 | 59.8° | 60.0° |
H23 | C45 | C46 | H25 | 60.2° | 180.0° |
H23 | C45 | C46 | H26 | 179.8° | 60.0° |
H24 | C46 | H25 | H26 | 120.0° | 120.0° |