HCK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C51 | O49 | sing | 1.43Å | 1.43Å | |
O49 | C40 | sing | 1.36Å | 1.40Å | |
C39 | C40 | doub | 1.39Å | 1.42Å | Aromatic |
C39 | C38 | sing | 1.38Å | 1.41Å | Aromatic |
C40 | C41 | sing | 1.39Å | 1.41Å | Aromatic |
C38 | C33 | doub | 1.40Å | 1.41Å | Aromatic |
C41 | C42 | doub | 1.38Å | 1.41Å | Aromatic |
C33 | C42 | sing | 1.40Å | 1.41Å | Aromatic |
C33 | C32 | sing | 1.48Å | 1.48Å | |
O36 | C32 | doub | 1.22Å | 1.22Å | |
C32 | N30 | sing | 1.35Å | 1.35Å | |
N30 | C17 | sing | 1.39Å | 1.47Å | |
S18 | C17 | sing | 1.71Å | 1.72Å | Aromatic |
S18 | C13 | sing | 1.76Å | 1.69Å | Aromatic |
C17 | N16 | doub | 1.30Å | 1.37Å | Aromatic |
C3 | C4 | doub | 1.36Å | 1.40Å | Aromatic |
C3 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
C13 | C2 | sing | 1.47Å | 1.39Å | |
C13 | C15 | doub | 1.35Å | 1.41Å | Aromatic |
N16 | C15 | sing | 1.31Å | 1.37Å | Aromatic |
C2 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
O28 | C24 | doub | 1.22Å | 1.23Å | |
C5 | C24 | sing | 1.47Å | 1.47Å | |
C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
C24 | O26 | sing | 1.35Å | 1.23Å | |
C1 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C4 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C15 | H5 | sing | 1.08Å | 1.08Å | |
O26 | H6 | sing | 0.97Å | 0.95Å | |
N30 | H7 | sing | 0.97Å | 1.00Å | |
C38 | H8 | sing | 1.08Å | 1.08Å | |
C39 | H9 | sing | 1.08Å | 1.08Å | |
C41 | H10 | sing | 1.08Å | 1.08Å | |
C42 | H11 | sing | 1.08Å | 1.08Å | |
C51 | H12 | sing | 1.09Å | 1.10Å | |
C51 | H13 | sing | 1.09Å | 1.10Å | |
C51 | H14 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C51 | O49 | C40 | 117.8° | 117.0° |
O49 | C51 | H12 | 109.5° | 109.5° |
O49 | C51 | H13 | 109.5° | 109.4° |
O49 | C51 | H14 | 109.5° | 109.5° |
O49 | C40 | C39 | 123.1° | 119.9° |
O49 | C40 | C41 | 116.4° | 119.9° |
C40 | C39 | C38 | 119.6° | 120.1° |
C39 | C40 | C41 | 120.5° | 120.2° |
C40 | C39 | H9 | 120.2° | 120.0° |
C39 | C38 | C33 | 119.7° | 119.9° |
C39 | C38 | H8 | 120.2° | 120.1° |
C38 | C39 | H9 | 120.2° | 119.9° |
C40 | C41 | C42 | 119.8° | 120.0° |
C40 | C41 | H10 | 120.1° | 120.0° |
C38 | C33 | C42 | 120.6° | 119.8° |
C38 | C33 | C32 | 118.3° | 120.0° |
C33 | C38 | H8 | 120.1° | 120.1° |
C41 | C42 | C33 | 119.6° | 119.9° |
C42 | C41 | H10 | 120.1° | 120.0° |
C41 | C42 | H11 | 120.2° | 120.0° |
C42 | C33 | C32 | 121.1° | 120.1° |
C33 | C42 | H11 | 120.2° | 120.0° |
C33 | C32 | O36 | 122.9° | 120.0° |
C33 | C32 | N30 | 116.0° | 120.0° |
O36 | C32 | N30 | 121.1° | 120.0° |
C32 | N30 | C17 | 120.3° | 120.0° |
C32 | N30 | H7 | 119.8° | 120.0° |
N30 | C17 | S18 | 123.6° | 124.9° |
N30 | C17 | N16 | 123.9° | 124.9° |
C17 | N30 | H7 | 119.8° | 120.0° |
C17 | S18 | C13 | 90.4° | 90.4° |
S18 | C17 | N16 | 112.4° | 110.3° |
S18 | C13 | C2 | 122.1° | 126.0° |
S18 | C13 | C15 | 113.2° | 107.9° |
C17 | N16 | C15 | 113.1° | 117.2° |
C4 | C3 | C2 | 119.5° | 120.0° |
C3 | C4 | C5 | 118.6° | 120.1° |
C4 | C3 | H2 | 120.2° | 120.1° |
C3 | C4 | H3 | 120.7° | 120.0° |
C3 | C2 | C13 | 117.9° | 120.0° |
C3 | C2 | C1 | 121.8° | 120.0° |
C2 | C3 | H2 | 120.2° | 120.0° |
C4 | C5 | C24 | 120.0° | 120.1° |
C4 | C5 | C6 | 121.5° | 119.9° |
C5 | C4 | H3 | 120.7° | 120.0° |
C2 | C13 | C15 | 124.7° | 126.0° |
C13 | C2 | C1 | 120.3° | 120.0° |
C13 | C15 | N16 | 110.8° | 114.2° |
C13 | C15 | H5 | 124.6° | 122.9° |
N16 | C15 | H5 | 124.6° | 122.9° |
C2 | C1 | C6 | 118.6° | 120.0° |
C2 | C1 | H1 | 120.7° | 120.0° |
O28 | C24 | C5 | 119.9° | 120.0° |
O28 | C24 | O26 | 122.3° | 120.0° |
C24 | C5 | C6 | 118.5° | 120.0° |
C5 | C24 | O26 | 117.8° | 120.0° |
C5 | C6 | C1 | 119.9° | 120.0° |
C5 | C6 | H4 | 120.0° | 119.9° |
C24 | O26 | H6 | 109.5° | 117.0° |
C6 | C1 | H1 | 120.7° | 120.0° |
C1 | C6 | H4 | 120.1° | 120.1° |
H12 | C51 | H13 | 109.4° | 109.5° |
H12 | C51 | H14 | 109.5° | 109.5° |
H13 | C51 | H14 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C51 | O49 | C40 | C39 | 0.3° | 180.0° |
C51 | O49 | C40 | C41 | 178.6° | 0.0° |
O49 | C51 | H12 | H13 | 120.0° | 119.9° |
O49 | C51 | H12 | H14 | 120.0° | 120.0° |
O49 | C51 | H13 | H14 | 120.0° | 120.0° |
O49 | C40 | C39 | C41 | 178.8° | 180.0° |
O49 | C40 | C39 | C38 | 179.5° | 180.0° |
O49 | C40 | C41 | C42 | 179.5° | 180.0° |
O49 | C40 | C39 | H9 | 0.5° | 0.1° |
O49 | C40 | C41 | H10 | 0.5° | 0.0° |
C40 | O49 | C51 | H12 | 180.0° | 180.0° |
C40 | O49 | C51 | H13 | 60.0° | 60.0° |
C40 | O49 | C51 | H14 | 60.0° | 60.0° |
C40 | C39 | C38 | H9 | 180.0° | 179.9° |
C40 | C39 | C38 | C33 | 0.4° | 0.0° |
C39 | C40 | C41 | C42 | 1.7° | 0.0° |
C40 | C39 | C38 | H8 | 179.6° | 179.9° |
C39 | C40 | C41 | H10 | 178.3° | 179.9° |
C38 | C39 | C40 | C41 | 1.7° | 0.0° |
C39 | C38 | C33 | H8 | 180.0° | 179.9° |
C39 | C38 | C33 | C42 | 1.0° | 0.0° |
C39 | C38 | C33 | C32 | 179.5° | 179.8° |
C40 | C41 | C42 | H10 | 180.0° | 180.0° |
C40 | C41 | C42 | C33 | 0.3° | 0.0° |
C41 | C40 | C39 | H9 | 178.3° | 180.0° |
C40 | C41 | C42 | H11 | 179.7° | 179.6° |
C38 | C33 | C42 | C41 | 1.0° | 0.0° |
C38 | C33 | C42 | C32 | 179.5° | 179.7° |
C38 | C33 | C32 | O36 | 13.8° | 179.7° |
C38 | C33 | C32 | N30 | 164.7° | 0.3° |
C33 | C38 | C39 | H9 | 179.6° | 180.0° |
C38 | C33 | C42 | H11 | 179.0° | 179.6° |
C41 | C42 | C33 | H11 | 180.0° | 179.7° |
C41 | C42 | C33 | C32 | 179.4° | 179.8° |
C42 | C33 | C32 | O36 | 165.8° | 0.0° |
C42 | C33 | C32 | N30 | 15.7° | 180.0° |
C42 | C33 | C38 | H8 | 179.0° | 179.9° |
C33 | C42 | C41 | H10 | 179.7° | 179.9° |
C33 | C32 | O36 | N30 | 178.5° | 180.0° |
C33 | C32 | N30 | C17 | 164.5° | 180.0° |
C33 | C32 | N30 | H7 | 15.5° | 0.0° |
C32 | C33 | C38 | H8 | 0.5° | 0.3° |
C32 | C33 | C42 | H11 | 0.6° | 0.1° |
O36 | C32 | N30 | C17 | 14.0° | 0.0° |
O36 | C32 | N30 | H7 | 166.0° | 180.0° |
C32 | N30 | C17 | H7 | 180.0° | 180.0° |
C32 | N30 | C17 | S18 | 8.3° | 179.7° |
C32 | N30 | C17 | N16 | 170.8° | 0.1° |
N30 | C17 | S18 | N16 | 179.2° | 179.8° |
N30 | C17 | S18 | C13 | 178.9° | 179.9° |
N30 | C17 | N16 | C15 | 178.8° | 180.0° |
C17 | S18 | C13 | C2 | 178.8° | 180.0° |
C17 | S18 | C13 | C15 | 0.2° | 0.3° |
S18 | C17 | N16 | C15 | 0.4° | 0.2° |
S18 | C17 | N30 | H7 | 171.6° | 0.3° |
C13 | S18 | C17 | N16 | 0.3° | 0.3° |
S18 | C13 | C2 | C3 | 5.1° | 179.7° |
S18 | C13 | C2 | C15 | 178.9° | 179.7° |
S18 | C13 | C15 | N16 | 0.0° | 0.3° |
S18 | C13 | C2 | C1 | 175.6° | 0.3° |
S18 | C13 | C15 | H5 | 180.0° | 179.8° |
C17 | N16 | C15 | C13 | 0.2° | 0.1° |
C17 | N16 | C15 | H5 | 179.8° | 180.0° |
N16 | C17 | N30 | H7 | 9.2° | 180.0° |
C4 | C3 | C2 | H2 | 180.0° | 180.0° |
C3 | C4 | C5 | H3 | 180.0° | 180.0° |
C4 | C3 | C2 | C13 | 178.7° | 180.0° |
C4 | C3 | C2 | C1 | 2.0° | 0.0° |
C3 | C4 | C5 | C24 | 178.6° | 180.0° |
C3 | C4 | C5 | C6 | 2.3° | 0.0° |
C2 | C3 | C4 | C5 | 0.3° | 0.0° |
C3 | C2 | C13 | C1 | 179.3° | 180.0° |
C3 | C2 | C13 | C15 | 176.0° | 0.0° |
C3 | C2 | C1 | C6 | 2.2° | 0.0° |
C3 | C2 | C1 | H1 | 177.8° | 179.8° |
C2 | C3 | C4 | H3 | 179.7° | 180.0° |
C4 | C5 | C24 | O28 | 14.4° | 0.0° |
C4 | C5 | C24 | C6 | 179.1° | 180.0° |
C4 | C5 | C24 | O26 | 163.2° | 180.0° |
C4 | C5 | C6 | C1 | 2.1° | 0.0° |
C5 | C4 | C3 | H2 | 179.7° | 180.0° |
C4 | C5 | C6 | H4 | 177.9° | 179.8° |
C2 | C13 | C15 | N16 | 179.0° | 180.0° |
C13 | C2 | C1 | C6 | 178.5° | 180.0° |
C13 | C2 | C1 | H1 | 1.5° | 0.3° |
C13 | C2 | C3 | H2 | 1.3° | 0.0° |
C2 | C13 | C15 | H5 | 1.0° | 0.1° |
C13 | C15 | N16 | H5 | 180.0° | 179.9° |
C15 | C13 | C2 | C1 | 3.4° | 180.0° |
C2 | C1 | C6 | C5 | 0.2° | 0.0° |
C2 | C1 | C6 | H1 | 180.0° | 179.7° |
C1 | C2 | C3 | H2 | 178.0° | 180.0° |
C2 | C1 | C6 | H4 | 179.9° | 179.7° |
O28 | C24 | C5 | O26 | 177.6° | 179.9° |
O28 | C24 | C5 | C6 | 164.7° | 179.9° |
O28 | C24 | O26 | H6 | 0.0° | 0.1° |
C24 | C5 | C6 | C1 | 178.8° | 180.0° |
C24 | C5 | C4 | H3 | 1.4° | 0.0° |
C24 | C5 | C6 | H4 | 1.2° | 0.3° |
C5 | C24 | O26 | H6 | 177.5° | 180.0° |
C6 | C5 | C24 | O26 | 17.7° | 0.0° |
C5 | C6 | C1 | H4 | 180.0° | 179.7° |
C5 | C6 | C1 | H1 | 179.8° | 179.7° |
C6 | C5 | C4 | H3 | 177.7° | 180.0° |
H1 | C1 | C6 | H4 | 0.2° | 0.0° |
H2 | C3 | C4 | H3 | 0.3° | 0.0° |
H8 | C38 | C39 | H9 | 0.4° | 0.1° |
H10 | C41 | C42 | H11 | 0.3° | 0.4° |
H12 | C51 | H13 | H14 | 120.0° | 120.0° |