KCM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C46 | C45 | doub | 1.36Å | 1.39Å | Aromatic |
C46 | C47 | sing | 1.39Å | 1.38Å | Aromatic |
C45 | C44 | sing | 1.41Å | 1.39Å | Aromatic |
C47 | C48 | doub | 1.38Å | 1.38Å | Aromatic |
C44 | N43 | sing | 1.35Å | 1.40Å | Aromatic |
C44 | C49 | doub | 1.40Å | 1.39Å | Aromatic |
C48 | C49 | sing | 1.39Å | 1.39Å | Aromatic |
N43 | C42 | doub | 1.28Å | 1.45Å | Aromatic |
C49 | S50 | sing | 1.76Å | 1.75Å | Aromatic |
O41 | C40 | sing | 1.43Å | 1.42Å | |
C42 | S50 | sing | 1.71Å | 1.83Å | Aromatic |
C42 | C40 | sing | 1.51Å | 1.52Å | |
C40 | C31 | sing | 1.53Å | 1.53Å | |
C31 | C33 | sing | 1.53Å | 1.53Å | |
C31 | N30 | sing | 1.47Å | 1.46Å | |
C33 | C34 | sing | 1.53Å | 1.53Å | |
C34 | C35 | sing | 1.53Å | 1.53Å | |
C35 | N36 | sing | 1.46Å | 1.47Å | |
N39 | C37 | doub | 1.30Å | 1.32Å | |
N36 | C37 | sing | 1.37Å | 1.45Å | |
C37 | N38 | sing | 1.37Å | 1.32Å | |
C31 | H23 | sing | 1.09Å | 1.10Å | |
C33 | H24 | sing | 1.09Å | 1.10Å | |
C33 | H25 | sing | 1.09Å | 1.10Å | |
C34 | H26 | sing | 1.09Å | 1.10Å | |
C34 | H27 | sing | 1.09Å | 1.10Å | |
C35 | H28 | sing | 1.09Å | 1.10Å | |
C35 | H29 | sing | 1.09Å | 1.10Å | |
C40 | H30 | sing | 1.09Å | 1.10Å | |
C45 | H31 | sing | 1.08Å | 1.08Å | |
C46 | H32 | sing | 1.08Å | 1.08Å | |
C47 | H33 | sing | 1.08Å | 1.08Å | |
C48 | H34 | sing | 1.08Å | 1.08Å | |
N30 | H37 | sing | 1.01Å | 1.00Å | |
N36 | H38 | sing | 0.97Å | 1.00Å | |
N38 | H39 | sing | 0.97Å | 1.00Å | |
N38 | H40 | sing | 0.97Å | 1.00Å | |
N39 | H41 | sing | 0.97Å | 1.00Å | |
O41 | H42 | sing | 0.97Å | 0.95Å | |
N30 | H2 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C45 | C46 | C47 | 120.8° | 120.8° |
C46 | C45 | C44 | 119.4° | 120.4° |
C46 | C45 | H31 | 120.3° | 119.8° |
C45 | C46 | H32 | 119.6° | 119.6° |
C46 | C47 | C48 | 120.4° | 120.1° |
C47 | C46 | H32 | 119.6° | 119.6° |
C46 | C47 | H33 | 119.8° | 119.9° |
C45 | C44 | N43 | 126.6° | 129.7° |
C45 | C44 | C49 | 119.3° | 118.5° |
C44 | C45 | H31 | 120.3° | 119.8° |
C47 | C48 | C49 | 118.9° | 119.9° |
C48 | C47 | H33 | 119.8° | 120.0° |
C47 | C48 | H34 | 120.6° | 120.0° |
N43 | C44 | C49 | 114.1° | 111.8° |
C44 | N43 | C42 | 114.7° | 117.9° |
C44 | C49 | C48 | 121.1° | 120.3° |
C44 | C49 | S50 | 112.1° | 108.0° |
C48 | C49 | S50 | 126.8° | 131.7° |
C49 | C48 | H34 | 120.5° | 120.0° |
N43 | C42 | S50 | 107.4° | 111.5° |
N43 | C42 | C40 | 129.4° | 124.2° |
C49 | S50 | C42 | 91.7° | 90.8° |
O41 | C40 | C42 | 101.7° | 109.5° |
O41 | C40 | C31 | 107.9° | 109.5° |
O41 | C40 | H30 | 111.8° | 109.5° |
C40 | O41 | H42 | 109.5° | 114.0° |
S50 | C42 | C40 | 123.1° | 124.2° |
C42 | C40 | C31 | 114.6° | 109.4° |
C42 | C40 | H30 | 110.3° | 109.5° |
C40 | C31 | C33 | 112.7° | 109.4° |
C40 | C31 | N30 | 112.5° | 109.5° |
C40 | C31 | H23 | 107.1° | 109.5° |
C31 | C40 | H30 | 110.2° | 109.5° |
C33 | C31 | N30 | 109.2° | 109.5° |
C31 | C33 | C34 | 113.3° | 109.4° |
C33 | C31 | H23 | 107.1° | 109.4° |
C31 | C33 | H24 | 108.5° | 109.5° |
C31 | C33 | H25 | 108.5° | 109.5° |
N30 | C31 | H23 | 107.9° | 109.6° |
C31 | N30 | H37 | 109.5° | 111.0° |
C31 | N30 | H2 | 109.5° | 111.0° |
C33 | C34 | C35 | 113.6° | 109.5° |
C34 | C33 | H24 | 108.5° | 109.5° |
C34 | C33 | H25 | 108.5° | 109.4° |
C33 | C34 | H26 | 108.4° | 109.5° |
C33 | C34 | H27 | 108.4° | 109.5° |
C34 | C35 | N36 | 103.7° | 109.5° |
C35 | C34 | H26 | 108.4° | 109.5° |
C35 | C34 | H27 | 108.4° | 109.5° |
C34 | C35 | H28 | 110.9° | 109.5° |
C34 | C35 | H29 | 110.9° | 109.5° |
C35 | N36 | C37 | 115.8° | 120.0° |
N36 | C35 | H28 | 110.9° | 109.5° |
N36 | C35 | H29 | 110.9° | 109.5° |
C35 | N36 | H38 | 122.1° | 120.0° |
N39 | C37 | N36 | 120.4° | 120.0° |
N39 | C37 | N38 | 122.0° | 120.0° |
C37 | N39 | H41 | 112.0° | 120.0° |
N36 | C37 | N38 | 117.6° | 120.0° |
C37 | N36 | H38 | 122.1° | 120.0° |
C37 | N38 | H39 | 120.0° | 120.0° |
C37 | N38 | H40 | 120.0° | 120.0° |
H24 | C33 | H25 | 109.5° | 109.5° |
H26 | C34 | H27 | 109.5° | 109.4° |
H28 | C35 | H29 | 109.4° | 109.4° |
H37 | N30 | H2 | 109.4° | 111.0° |
H39 | N38 | H40 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C45 | C46 | C47 | H32 | 180.0° | 179.9° |
C46 | C45 | C44 | H31 | 180.0° | 180.0° |
C45 | C46 | C47 | C48 | 3.4° | 0.1° |
C46 | C45 | C44 | N43 | 178.5° | 179.9° |
C46 | C45 | C44 | C49 | 1.6° | 0.4° |
C45 | C46 | C47 | H33 | 176.5° | 180.0° |
C47 | C46 | C45 | C44 | 3.2° | 0.1° |
C46 | C47 | C48 | H33 | 180.0° | 179.9° |
C46 | C47 | C48 | C49 | 2.1° | 0.4° |
C47 | C46 | C45 | H31 | 176.8° | 179.9° |
C46 | C47 | C48 | H34 | 177.9° | 180.0° |
C45 | C44 | N43 | C49 | 179.9° | 179.7° |
C45 | C44 | C49 | C48 | 0.4° | 0.8° |
C45 | C44 | N43 | C42 | 179.4° | 180.0° |
C45 | C44 | C49 | S50 | 179.9° | 179.8° |
C44 | C45 | C46 | H32 | 176.9° | 180.0° |
C47 | C48 | C49 | C44 | 0.6° | 0.8° |
C47 | C48 | C49 | H34 | 180.0° | 179.5° |
C47 | C48 | C49 | S50 | 179.7° | 179.5° |
C48 | C47 | C46 | H32 | 176.6° | 180.0° |
N43 | C44 | C49 | C48 | 179.7° | 179.5° |
N43 | C44 | C49 | S50 | 0.0° | 0.5° |
C44 | N43 | C42 | S50 | 1.0° | 0.0° |
C44 | N43 | C42 | C40 | 178.1° | 179.7° |
N43 | C44 | C45 | H31 | 1.5° | 0.0° |
C44 | C49 | C48 | S50 | 179.7° | 178.7° |
C49 | C44 | N43 | C42 | 0.7° | 0.4° |
C44 | C49 | S50 | C42 | 0.5° | 0.4° |
C49 | C44 | C45 | H31 | 178.4° | 179.6° |
C44 | C49 | C48 | H34 | 179.4° | 179.7° |
C48 | C49 | S50 | C42 | 179.2° | 179.3° |
C49 | C48 | C47 | H33 | 177.9° | 179.7° |
N43 | C42 | S50 | C49 | 0.8° | 0.3° |
N43 | C42 | C40 | O41 | 132.0° | 44.7° |
N43 | C42 | S50 | C40 | 177.3° | 179.7° |
N43 | C42 | C40 | C31 | 111.9° | 75.3° |
N43 | C42 | C40 | H30 | 13.3° | 164.7° |
C49 | S50 | C42 | C40 | 178.1° | 180.0° |
S50 | C49 | C48 | H34 | 0.3° | 1.0° |
O41 | C40 | C42 | S50 | 44.7° | 135.0° |
O41 | C40 | C42 | C31 | 116.1° | 120.0° |
O41 | C40 | C42 | H30 | 118.7° | 120.0° |
O41 | C40 | C31 | H30 | 122.3° | 120.0° |
O41 | C40 | C31 | C33 | 60.4° | 60.0° |
O41 | C40 | C31 | N30 | 175.6° | 180.0° |
O41 | C40 | C31 | H23 | 57.1° | 59.9° |
S50 | C42 | C40 | C31 | 71.5° | 105.0° |
S50 | C42 | C40 | H30 | 163.4° | 15.0° |
C42 | C40 | C31 | H30 | 125.2° | 120.0° |
C42 | C40 | C31 | C33 | 172.9° | 180.0° |
C42 | C40 | C31 | N30 | 63.1° | 60.0° |
C42 | C40 | C31 | H23 | 55.4° | 60.1° |
C42 | C40 | O41 | H42 | 180.0° | 60.0° |
C40 | C31 | C33 | N30 | 125.8° | 120.0° |
C40 | C31 | C33 | H23 | 117.5° | 119.9° |
C40 | C31 | N30 | H23 | 117.9° | 120.1° |
C40 | C31 | C33 | C34 | 165.9° | 175.0° |
C40 | C31 | C33 | H24 | 73.5° | 65.0° |
C40 | C31 | C33 | H25 | 45.4° | 55.0° |
C40 | C31 | N30 | H37 | 180.0° | 60.0° |
C31 | C40 | O41 | H42 | 59.0° | 60.0° |
C40 | C31 | N30 | H2 | 60.0° | 176.1° |
C33 | C31 | N30 | H23 | 116.1° | 120.0° |
C31 | C33 | C34 | H24 | 120.6° | 120.0° |
C31 | C33 | C34 | H25 | 120.5° | 120.0° |
C31 | C33 | C34 | C35 | 170.7° | 180.0° |
C31 | C33 | H24 | H25 | 118.2° | 120.0° |
C31 | C33 | C34 | H26 | 68.7° | 60.0° |
C31 | C33 | C34 | H27 | 50.0° | 60.0° |
C33 | C31 | C40 | H30 | 61.9° | 60.0° |
C33 | C31 | N30 | H37 | 54.1° | 60.0° |
C33 | C31 | N30 | H2 | 174.0° | 64.0° |
N30 | C31 | C33 | C34 | 68.2° | 65.0° |
N30 | C31 | C33 | H24 | 52.4° | 55.0° |
N30 | C31 | C33 | H25 | 171.2° | 175.0° |
N30 | C31 | C40 | H30 | 62.1° | 59.9° |
C31 | N30 | H37 | H2 | 120.0° | 123.9° |
C33 | C34 | C35 | H26 | 120.6° | 120.1° |
C33 | C34 | C35 | H27 | 120.6° | 120.0° |
C33 | C34 | C35 | N36 | 178.4° | 180.0° |
C34 | C33 | C31 | H23 | 48.4° | 55.0° |
C34 | C33 | H24 | H25 | 118.3° | 120.0° |
C33 | C34 | H26 | H27 | 118.1° | 120.0° |
C33 | C34 | C35 | H28 | 59.3° | 60.0° |
C33 | C34 | C35 | H29 | 62.5° | 60.0° |
C34 | C35 | N36 | H28 | 119.1° | 120.1° |
C34 | C35 | N36 | H29 | 119.1° | 120.0° |
C34 | C35 | N36 | C37 | 168.6° | 180.0° |
C35 | C34 | C33 | H24 | 50.1° | 60.0° |
C35 | C34 | C33 | H25 | 68.8° | 60.1° |
C35 | C34 | H26 | H27 | 118.1° | 119.9° |
C34 | C35 | H28 | H29 | 122.7° | 120.0° |
C34 | C35 | N36 | H38 | 11.4° | 0.0° |
C35 | N36 | C37 | N39 | 10.6° | 0.0° |
C35 | N36 | C37 | H38 | 180.0° | 179.9° |
C35 | N36 | C37 | N38 | 170.3° | 180.0° |
N36 | C35 | C34 | H26 | 61.0° | 60.0° |
N36 | C35 | C34 | H27 | 57.8° | 60.0° |
N36 | C35 | H28 | H29 | 122.7° | 120.0° |
N39 | C37 | N36 | N38 | 179.1° | 179.9° |
N39 | C37 | N36 | H38 | 169.4° | 180.0° |
N39 | C37 | N38 | H39 | 179.1° | 180.0° |
N39 | C37 | N38 | H40 | 0.9° | 0.1° |
C37 | N36 | C35 | H28 | 72.3° | 60.0° |
C37 | N36 | C35 | H29 | 49.6° | 60.0° |
N36 | C37 | N38 | H39 | 0.0° | 0.1° |
N36 | C37 | N38 | H40 | 180.0° | 180.0° |
N36 | C37 | N39 | H41 | 179.1° | 180.0° |
N38 | C37 | N36 | H38 | 9.7° | 0.1° |
C37 | N38 | H39 | H40 | 180.0° | 179.9° |
N38 | C37 | N39 | H41 | 0.0° | 0.0° |
H23 | C31 | C33 | H24 | 169.0° | 175.0° |
H23 | C31 | C33 | H25 | 72.1° | 64.9° |
H23 | C31 | C40 | H30 | 179.5° | 180.0° |
H23 | C31 | N30 | H37 | 62.0° | 180.0° |
H23 | C31 | N30 | H2 | 57.9° | 56.0° |
H24 | C33 | C34 | H26 | 170.7° | 180.0° |
H24 | C33 | C34 | H27 | 70.5° | 60.0° |
H25 | C33 | C34 | H26 | 51.8° | 60.0° |
H25 | C33 | C34 | H27 | 170.6° | 180.0° |
H26 | C34 | C35 | H28 | 179.9° | 180.0° |
H26 | C34 | C35 | H29 | 58.1° | 60.1° |
H27 | C34 | C35 | H28 | 61.3° | 60.0° |
H27 | C34 | C35 | H29 | 176.9° | 180.0° |
H28 | C35 | N36 | H38 | 107.7° | 120.1° |
H29 | C35 | N36 | H38 | 130.5° | 120.0° |
H30 | C40 | O41 | H42 | 62.3° | 180.0° |
H31 | C45 | C46 | H32 | 3.2° | 0.0° |
H32 | C46 | C47 | H33 | 3.4° | 0.1° |
H33 | C47 | C48 | H34 | 2.1° | 0.1° |