KUM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N38 | C36 | sing | 1.36Å | 1.36Å | Aromatic |
N38 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
C40 | C34 | doub | 1.39Å | 1.42Å | Aromatic |
C40 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
C36 | C35 | doub | 1.36Å | 1.38Å | Aromatic |
C34 | C33 | sing | 1.41Å | 1.37Å | Aromatic |
C42 | C44 | doub | 1.39Å | 1.39Å | Aromatic |
C35 | C33 | sing | 1.47Å | 1.38Å | Aromatic |
C35 | C26 | sing | 1.47Å | 1.52Å | |
C33 | C46 | doub | 1.39Å | 1.42Å | Aromatic |
C44 | C46 | sing | 1.38Å | 1.39Å | Aromatic |
N31 | C26 | doub | 1.32Å | 1.34Å | Aromatic |
N31 | C29 | sing | 1.33Å | 1.31Å | Aromatic |
C26 | N27 | sing | 1.36Å | 1.34Å | Aromatic |
C29 | C28 | doub | 1.38Å | 1.36Å | Aromatic |
N27 | C28 | sing | 1.39Å | 1.32Å | Aromatic |
C28 | C24 | sing | 1.46Å | 1.53Å | |
C03 | O02 | sing | 1.43Å | 1.40Å | |
C24 | O25 | doub | 1.22Å | 1.19Å | |
C24 | C21 | sing | 1.48Å | 1.52Å | |
C22 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
C22 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
C21 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
O02 | C01 | sing | 1.36Å | 1.40Å | |
C01 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
C19 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C07 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
C07 | O08 | sing | 1.36Å | 1.39Å | |
C13 | O14 | sing | 1.36Å | 1.40Å | |
O08 | C09 | sing | 1.43Å | 1.40Å | |
O14 | C15 | sing | 1.43Å | 1.39Å | |
C03 | H1 | sing | 1.09Å | 1.10Å | |
C03 | H2 | sing | 1.09Å | 1.10Å | |
C03 | H3 | sing | 1.09Å | 1.10Å | |
C09 | H4 | sing | 1.09Å | 1.10Å | |
C09 | H5 | sing | 1.09Å | 1.10Å | |
C09 | H6 | sing | 1.09Å | 1.10Å | |
C15 | H7 | sing | 1.09Å | 1.10Å | |
C15 | H8 | sing | 1.09Å | 1.10Å | |
C15 | H9 | sing | 1.09Å | 1.10Å | |
C19 | H10 | sing | 1.08Å | 1.08Å | |
C22 | H11 | sing | 1.08Å | 1.08Å | |
C29 | H12 | sing | 1.08Å | 1.08Å | |
C36 | H13 | sing | 1.08Å | 1.08Å | |
C40 | H14 | sing | 1.08Å | 1.08Å | |
C42 | H15 | sing | 1.08Å | 1.08Å | |
C44 | H16 | sing | 1.08Å | 1.08Å | |
C46 | H17 | sing | 1.08Å | 1.08Å | |
N27 | H18 | sing | 0.97Å | 1.00Å | |
N38 | H20 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C36 | N38 | C34 | 107.6° | 110.4° |
N38 | C36 | C35 | 108.6° | 109.7° |
N38 | C36 | H13 | 125.7° | 125.2° |
C36 | N38 | H20 | 126.2° | 124.8° |
N38 | C34 | C40 | 132.0° | 133.2° |
N38 | C34 | C33 | 108.1° | 107.4° |
C34 | N38 | H20 | 126.2° | 124.8° |
C34 | C40 | C42 | 119.9° | 120.0° |
C40 | C34 | C33 | 119.9° | 119.3° |
C34 | C40 | H14 | 120.1° | 120.1° |
C40 | C42 | C44 | 120.2° | 120.6° |
C42 | C40 | H14 | 120.1° | 120.0° |
C40 | C42 | H15 | 119.9° | 119.7° |
C36 | C35 | C33 | 107.8° | 106.5° |
C36 | C35 | C26 | 124.9° | 126.7° |
C35 | C36 | H13 | 125.7° | 125.1° |
C34 | C33 | C35 | 108.0° | 105.9° |
C34 | C33 | C46 | 120.0° | 120.1° |
C42 | C44 | C46 | 120.1° | 120.4° |
C44 | C42 | H15 | 119.9° | 119.7° |
C42 | C44 | H16 | 120.0° | 119.8° |
C33 | C35 | C26 | 127.4° | 126.8° |
C35 | C33 | C46 | 132.1° | 133.9° |
C35 | C26 | N31 | 123.7° | 125.5° |
C35 | C26 | N27 | 128.2° | 125.6° |
C33 | C46 | C44 | 120.0° | 119.6° |
C33 | C46 | H17 | 120.0° | 120.1° |
C46 | C44 | H16 | 120.0° | 119.8° |
C44 | C46 | H17 | 120.0° | 120.3° |
C26 | N31 | C29 | 108.2° | 109.9° |
N31 | C26 | N27 | 108.1° | 109.0° |
N31 | C29 | C28 | 108.2° | 108.1° |
N31 | C29 | H12 | 125.9° | 126.0° |
C26 | N27 | C28 | 107.6° | 106.8° |
C26 | N27 | H18 | 126.2° | 126.6° |
C29 | C28 | N27 | 107.9° | 106.3° |
C29 | C28 | C24 | 124.2° | 126.9° |
C28 | C29 | H12 | 125.9° | 125.9° |
N27 | C28 | C24 | 127.9° | 126.8° |
C28 | N27 | H18 | 126.2° | 126.6° |
C28 | C24 | O25 | 120.6° | 120.0° |
C28 | C24 | C21 | 121.8° | 120.0° |
C03 | O02 | C01 | 113.7° | 117.0° |
O02 | C03 | H1 | 109.5° | 109.5° |
O02 | C03 | H2 | 109.5° | 109.4° |
O02 | C03 | H3 | 109.4° | 109.5° |
O25 | C24 | C21 | 117.5° | 120.0° |
C24 | C21 | C22 | 122.1° | 120.1° |
C24 | C21 | C19 | 117.2° | 120.0° |
C21 | C22 | C01 | 119.0° | 119.9° |
C22 | C21 | C19 | 120.6° | 119.9° |
C21 | C22 | H11 | 120.5° | 120.0° |
C22 | C01 | O02 | 121.0° | 120.0° |
C22 | C01 | C07 | 120.2° | 120.1° |
C01 | C22 | H11 | 120.5° | 120.1° |
C21 | C19 | C13 | 120.1° | 119.9° |
C21 | C19 | H10 | 119.9° | 120.0° |
O02 | C01 | C07 | 118.8° | 119.9° |
C01 | C07 | C13 | 120.5° | 120.1° |
C01 | C07 | O08 | 119.7° | 120.0° |
C19 | C13 | C07 | 119.5° | 120.1° |
C19 | C13 | O14 | 119.9° | 120.0° |
C13 | C19 | H10 | 119.9° | 120.0° |
C13 | C07 | O08 | 119.7° | 119.9° |
C07 | C13 | O14 | 120.6° | 120.0° |
C07 | O08 | C09 | 111.9° | 117.0° |
C13 | O14 | C15 | 113.9° | 117.0° |
O08 | C09 | H4 | 109.5° | 109.5° |
O08 | C09 | H5 | 109.5° | 109.5° |
O08 | C09 | H6 | 109.4° | 109.4° |
O14 | C15 | H7 | 109.5° | 109.4° |
O14 | C15 | H8 | 109.5° | 109.5° |
O14 | C15 | H9 | 109.4° | 109.5° |
H1 | C03 | H2 | 109.5° | 109.5° |
H1 | C03 | H3 | 109.5° | 109.4° |
H2 | C03 | H3 | 109.5° | 109.5° |
H4 | C09 | H5 | 109.5° | 109.4° |
H4 | C09 | H6 | 109.4° | 109.5° |
H5 | C09 | H6 | 109.5° | 109.5° |
H7 | C15 | H8 | 109.5° | 109.4° |
H7 | C15 | H9 | 109.4° | 109.4° |
H8 | C15 | H9 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C36 | N38 | C34 | H20 | 180.0° | 179.9° |
C36 | N38 | C34 | C40 | 179.8° | 179.9° |
N38 | C36 | C35 | H13 | 180.0° | 179.7° |
C36 | N38 | C34 | C33 | 0.1° | 0.1° |
N38 | C36 | C35 | C33 | 0.3° | 0.2° |
N38 | C36 | C35 | C26 | 179.6° | 179.8° |
N38 | C34 | C40 | C33 | 179.7° | 180.0° |
N38 | C34 | C40 | C42 | 179.9° | 180.0° |
C34 | N38 | C36 | C35 | 0.3° | 0.1° |
N38 | C34 | C33 | C35 | 0.1° | 0.3° |
N38 | C34 | C33 | C46 | 179.7° | 180.0° |
C34 | N38 | C36 | H13 | 179.7° | 179.8° |
N38 | C34 | C40 | H14 | 0.1° | 0.0° |
C34 | C40 | C42 | H14 | 180.0° | 180.0° |
C34 | C40 | C42 | C44 | 0.4° | 0.0° |
C40 | C34 | C33 | C35 | 179.7° | 179.7° |
C40 | C34 | C33 | C46 | 0.0° | 0.0° |
C34 | C40 | C42 | H15 | 179.6° | 180.0° |
C40 | C34 | N38 | H20 | 0.2° | 0.2° |
C42 | C40 | C34 | C33 | 0.3° | 0.0° |
C40 | C42 | C44 | H15 | 180.0° | 179.9° |
C40 | C42 | C44 | C46 | 0.2° | 0.0° |
C40 | C42 | C44 | H16 | 179.9° | 179.9° |
C36 | C35 | C33 | C34 | 0.2° | 0.3° |
C36 | C35 | C33 | C26 | 179.2° | 180.0° |
C36 | C35 | C33 | C46 | 179.9° | 180.0° |
C36 | C35 | C26 | N31 | 6.3° | 179.7° |
C36 | C35 | C26 | N27 | 174.4° | 0.0° |
C35 | C36 | N38 | H20 | 179.7° | 180.0° |
C34 | C33 | C35 | C46 | 179.6° | 179.7° |
C34 | C33 | C35 | C26 | 179.5° | 179.7° |
C34 | C33 | C46 | C44 | 0.2° | 0.0° |
C33 | C34 | C40 | H14 | 179.7° | 180.0° |
C34 | C33 | C46 | H17 | 179.8° | 180.0° |
C33 | C34 | N38 | H20 | 179.9° | 179.8° |
C42 | C44 | C46 | C33 | 0.1° | 0.0° |
C42 | C44 | C46 | H16 | 180.0° | 179.9° |
C44 | C42 | C40 | H14 | 179.6° | 180.0° |
C42 | C44 | C46 | H17 | 179.9° | 180.0° |
C35 | C33 | C46 | C44 | 179.8° | 179.7° |
C33 | C35 | C26 | N31 | 172.8° | 0.3° |
C33 | C35 | C26 | N27 | 6.4° | 180.0° |
C33 | C35 | C36 | H13 | 179.7° | 179.9° |
C35 | C33 | C46 | H17 | 0.2° | 0.3° |
C26 | C35 | C33 | C46 | 0.9° | 0.0° |
C35 | C26 | N31 | N27 | 179.3° | 179.7° |
C35 | C26 | N31 | C29 | 179.7° | 179.7° |
C35 | C26 | N27 | C28 | 179.8° | 180.0° |
C26 | C35 | C36 | H13 | 0.4° | 0.1° |
C35 | C26 | N27 | H18 | 0.2° | 0.1° |
C33 | C46 | C44 | H17 | 180.0° | 180.0° |
C33 | C46 | C44 | H16 | 179.8° | 179.9° |
C46 | C44 | C42 | H15 | 179.8° | 180.0° |
C26 | N31 | C29 | C28 | 0.0° | 0.3° |
N31 | C26 | N27 | C28 | 0.5° | 0.2° |
C26 | N31 | C29 | H12 | 180.0° | 179.8° |
N31 | C26 | N27 | H18 | 179.5° | 179.8° |
C29 | N31 | C26 | N27 | 0.3° | 0.0° |
N31 | C29 | C28 | H12 | 180.0° | 180.0° |
N31 | C29 | C28 | N27 | 0.3° | 0.4° |
N31 | C29 | C28 | C24 | 179.9° | 180.0° |
C26 | N27 | C28 | C29 | 0.5° | 0.4° |
C26 | N27 | C28 | H18 | 180.0° | 180.0° |
C26 | N27 | C28 | C24 | 179.9° | 179.9° |
C29 | C28 | N27 | C24 | 179.6° | 179.6° |
C29 | C28 | C24 | O25 | 24.5° | 172.8° |
C29 | C28 | C24 | C21 | 154.8° | 7.2° |
C29 | C28 | N27 | H18 | 179.5° | 179.6° |
N27 | C28 | C24 | O25 | 155.0° | 6.6° |
N27 | C28 | C24 | C21 | 25.7° | 173.3° |
N27 | C28 | C29 | H12 | 179.7° | 179.6° |
C28 | C24 | O25 | C21 | 179.3° | 179.9° |
C28 | C24 | C21 | C22 | 17.2° | 27.6° |
C28 | C24 | C21 | C19 | 163.1° | 152.5° |
C24 | C28 | C29 | H12 | 0.1° | 0.1° |
C24 | C28 | N27 | H18 | 0.1° | 0.1° |
C03 | O02 | C01 | C22 | 26.3° | 0.3° |
C03 | O02 | C01 | C07 | 153.5° | 180.0° |
O02 | C03 | H1 | H2 | 120.0° | 120.0° |
O02 | C03 | H1 | H3 | 120.0° | 120.0° |
O02 | C03 | H2 | H3 | 120.0° | 120.0° |
O25 | C24 | C21 | C22 | 162.2° | 152.4° |
O25 | C24 | C21 | C19 | 17.6° | 27.6° |
C24 | C21 | C22 | C19 | 179.7° | 180.0° |
C24 | C21 | C22 | C01 | 179.7° | 180.0° |
C24 | C21 | C19 | C13 | 179.7° | 180.0° |
C24 | C21 | C19 | H10 | 0.3° | 0.0° |
C24 | C21 | C22 | H11 | 0.3° | 0.0° |
C21 | C22 | C01 | H11 | 180.0° | 179.9° |
C21 | C22 | C01 | O02 | 180.0° | 179.7° |
C21 | C22 | C01 | C07 | 0.2° | 0.1° |
C22 | C21 | C19 | C13 | 0.0° | 0.0° |
C22 | C21 | C19 | H10 | 180.0° | 180.0° |
C01 | C22 | C21 | C19 | 0.0° | 0.0° |
C22 | C01 | O02 | C07 | 179.8° | 179.7° |
C22 | C01 | C07 | C13 | 0.4° | 0.1° |
C22 | C01 | C07 | O08 | 179.6° | 180.0° |
C21 | C19 | C13 | H10 | 180.0° | 180.0° |
C21 | C19 | C13 | C07 | 0.2° | 0.0° |
C21 | C19 | C13 | O14 | 179.7° | 180.0° |
C19 | C21 | C22 | H11 | 180.0° | 179.9° |
O02 | C01 | C07 | C13 | 179.7° | 179.7° |
O02 | C01 | C07 | O08 | 0.6° | 0.3° |
C01 | O02 | C03 | H1 | 180.0° | 60.0° |
C01 | O02 | C03 | H2 | 60.0° | 60.0° |
C01 | O02 | C03 | H3 | 60.0° | 180.0° |
O02 | C01 | C22 | H11 | 0.0° | 0.2° |
C01 | C07 | C13 | C19 | 0.4° | 0.0° |
C01 | C07 | C13 | O08 | 179.2° | 180.0° |
C01 | C07 | C13 | O14 | 179.9° | 179.9° |
C01 | C07 | O08 | C09 | 103.9° | 90.0° |
C07 | C01 | C22 | H11 | 179.8° | 179.9° |
C19 | C13 | C07 | O14 | 179.5° | 180.0° |
C19 | C13 | C07 | O08 | 179.6° | 180.0° |
C19 | C13 | O14 | C15 | 40.5° | 0.0° |
C13 | C07 | O08 | C09 | 75.3° | 90.0° |
C07 | C13 | O14 | C15 | 140.0° | 180.0° |
C07 | C13 | C19 | H10 | 179.8° | 180.0° |
O08 | C07 | C13 | O14 | 0.9° | 0.0° |
C07 | O08 | C09 | H4 | 180.0° | 180.0° |
C07 | O08 | C09 | H5 | 60.0° | 60.0° |
C07 | O08 | C09 | H6 | 60.0° | 60.0° |
C13 | O14 | C15 | H7 | 180.0° | 60.0° |
C13 | O14 | C15 | H8 | 60.0° | 60.0° |
C13 | O14 | C15 | H9 | 60.0° | 180.0° |
O14 | C13 | C19 | H10 | 0.3° | 0.0° |
O08 | C09 | H4 | H5 | 120.0° | 120.1° |
O08 | C09 | H4 | H6 | 120.0° | 120.0° |
O08 | C09 | H5 | H6 | 120.0° | 120.0° |
O14 | C15 | H7 | H8 | 120.0° | 120.0° |
O14 | C15 | H7 | H9 | 120.0° | 120.0° |
O14 | C15 | H8 | H9 | 120.0° | 120.1° |
H1 | C03 | H2 | H3 | 120.0° | 120.0° |
H4 | C09 | H5 | H6 | 120.0° | 119.9° |
H7 | C15 | H8 | H9 | 120.0° | 120.0° |
H13 | C36 | N38 | H20 | 0.3° | 0.3° |
H14 | C40 | C42 | H15 | 0.3° | 0.1° |
H15 | C42 | C44 | H16 | 0.1° | 0.0° |
H16 | C44 | C46 | H17 | 0.1° | 0.1° |