WKW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | doub | 1.33Å | 1.49Å | |
C02 | C03 | sing | 1.50Å | 1.47Å | |
C03 | C04 | sing | 1.53Å | 1.57Å | |
C04 | C05 | sing | 1.53Å | 1.35Å | |
C01 | C06 | sing | 1.50Å | 1.41Å | |
C05 | C06 | sing | 1.53Å | 1.54Å | |
C07 | C08 | doub | 1.33Å | 1.44Å | Aromatic |
C08 | C09 | sing | 1.51Å | 1.49Å | |
C07 | C10 | sing | 1.51Å | 1.47Å | |
C07 | S11 | sing | 1.76Å | 1.63Å | Aromatic |
S11 | C12 | sing | 1.76Å | 1.66Å | Aromatic |
C08 | C13 | sing | 1.44Å | 1.53Å | Aromatic |
C12 | C13 | doub | 1.37Å | 1.42Å | Aromatic |
C12 | N14 | sing | 1.39Å | 1.39Å | |
C13 | C15 | sing | 1.47Å | 1.44Å | |
C15 | N16 | doub | 1.33Å | 1.36Å | Aromatic |
N16 | C17 | sing | 1.34Å | 1.37Å | Aromatic |
C17 | N18 | doub | 1.30Å | 1.33Å | Aromatic |
C15 | O19 | sing | 1.34Å | 1.36Å | Aromatic |
N18 | O19 | sing | 1.21Å | 1.41Å | Aromatic |
C17 | C20 | sing | 1.51Å | 1.49Å | |
C02 | C21 | sing | 1.48Å | 1.46Å | |
N14 | C21 | sing | 1.35Å | 1.38Å | |
C21 | O22 | doub | 1.22Å | 1.22Å | |
C01 | C23 | sing | 1.47Å | 1.45Å | |
C23 | O24 | doub | 1.22Å | 1.30Å | |
C23 | O25 | sing | 1.35Å | 1.24Å | |
C20 | C26 | sing | 1.53Å | 1.49Å | |
C20 | C27 | sing | 1.53Å | 1.48Å | |
C26 | C27 | sing | 1.53Å | 1.49Å | |
C04 | H30 | sing | 1.09Å | 1.10Å | |
C04 | H31 | sing | 1.09Å | 1.10Å | |
C05 | H32 | sing | 1.09Å | 1.10Å | |
C05 | H33 | sing | 1.09Å | 1.10Å | |
C06 | H34 | sing | 1.09Å | 1.10Å | |
C06 | H35 | sing | 1.09Å | 1.10Å | |
C10 | H40 | sing | 1.09Å | 1.10Å | |
C10 | H41 | sing | 1.09Å | 1.10Å | |
C10 | H39 | sing | 1.09Å | 1.10Å | |
C20 | H43 | sing | 1.09Å | 1.10Å | |
C26 | H46 | sing | 1.09Å | 1.10Å | |
C26 | H45 | sing | 1.09Å | 1.10Å | |
C27 | H48 | sing | 1.09Å | 1.10Å | |
C27 | H47 | sing | 1.09Å | 1.10Å | |
C03 | H29 | sing | 1.09Å | 1.10Å | |
C03 | H28 | sing | 1.09Å | 1.10Å | |
C09 | H38 | sing | 1.09Å | 1.10Å | |
C09 | H37 | sing | 1.09Å | 1.10Å | |
C09 | H36 | sing | 1.09Å | 1.10Å | |
N14 | H42 | sing | 0.97Å | 1.00Å | |
O25 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 120.5° | 123.6° |
C02 | C01 | C06 | 120.4° | 123.6° |
C01 | C02 | C21 | 117.7° | 118.2° |
C02 | C01 | C23 | 122.1° | 118.2° |
C02 | C03 | C04 | 112.8° | 110.1° |
C03 | C02 | C21 | 121.8° | 118.2° |
C02 | C03 | H29 | 108.7° | 109.4° |
C02 | C03 | H28 | 108.6° | 109.4° |
C03 | C04 | C05 | 112.3° | 108.6° |
C03 | C04 | H30 | 108.8° | 109.6° |
C03 | C04 | H31 | 108.8° | 109.7° |
C04 | C03 | H29 | 108.6° | 109.3° |
C04 | C03 | H28 | 108.6° | 109.4° |
C04 | C05 | C06 | 114.4° | 108.6° |
C05 | C04 | H30 | 108.7° | 109.7° |
C05 | C04 | H31 | 108.8° | 109.6° |
C04 | C05 | H32 | 108.2° | 109.6° |
C04 | C05 | H33 | 108.2° | 109.6° |
C01 | C06 | C05 | 114.1° | 110.1° |
C06 | C01 | C23 | 117.2° | 118.2° |
C01 | C06 | H34 | 108.3° | 109.4° |
C01 | C06 | H35 | 108.3° | 109.4° |
C06 | C05 | H32 | 108.2° | 109.6° |
C06 | C05 | H33 | 108.2° | 109.6° |
C05 | C06 | H34 | 108.3° | 109.3° |
C05 | C06 | H35 | 108.3° | 109.4° |
C07 | C08 | C09 | 126.9° | 122.9° |
C08 | C07 | C10 | 122.2° | 124.5° |
C08 | C07 | S11 | 113.9° | 110.9° |
C07 | C08 | C13 | 107.6° | 114.3° |
C09 | C08 | C13 | 125.5° | 122.8° |
C08 | C09 | H38 | 109.5° | 109.5° |
C08 | C09 | H37 | 109.5° | 109.5° |
C08 | C09 | H36 | 109.5° | 109.4° |
C10 | C07 | S11 | 123.9° | 124.5° |
C07 | C10 | H40 | 109.5° | 109.5° |
C07 | C10 | H41 | 109.5° | 109.5° |
C07 | C10 | H39 | 109.5° | 109.4° |
C07 | S11 | C12 | 95.7° | 92.0° |
S11 | C12 | C13 | 113.0° | 109.8° |
S11 | C12 | N14 | 126.4° | 125.1° |
C08 | C13 | C12 | 109.6° | 113.0° |
C08 | C13 | C15 | 127.9° | 123.5° |
C13 | C12 | N14 | 120.6° | 125.1° |
C12 | C13 | C15 | 122.5° | 123.5° |
C12 | N14 | C21 | 124.7° | 120.1° |
C12 | N14 | H42 | 117.6° | 120.0° |
C13 | C15 | N16 | 128.0° | 126.7° |
C13 | C15 | O19 | 122.5° | 126.7° |
C15 | N16 | C17 | 107.1° | 105.5° |
N16 | C15 | O19 | 109.4° | 106.5° |
N16 | C17 | N18 | 109.5° | 107.7° |
N16 | C17 | C20 | 124.0° | 126.1° |
C17 | N18 | O19 | 107.6° | 110.6° |
N18 | C17 | C20 | 126.5° | 126.2° |
C15 | O19 | N18 | 106.4° | 109.7° |
C17 | C20 | C26 | 116.8° | 117.4° |
C17 | C20 | C27 | 116.9° | 117.5° |
C17 | C20 | H43 | 116.9° | 115.6° |
C02 | C21 | N14 | 114.2° | 120.0° |
C02 | C21 | O22 | 126.9° | 120.0° |
N14 | C21 | O22 | 118.9° | 120.0° |
C21 | N14 | H42 | 117.6° | 120.0° |
C01 | C23 | O24 | 115.5° | 120.0° |
C01 | C23 | O25 | 120.6° | 120.0° |
O24 | C23 | O25 | 123.7° | 120.0° |
C23 | O25 | H1 | 109.5° | 117.0° |
C26 | C20 | C27 | 60.2° | 60.0° |
C20 | C26 | C27 | 59.8° | 60.0° |
C26 | C20 | H43 | 117.0° | 117.5° |
C20 | C26 | H46 | 120.1° | 117.4° |
C20 | C26 | H45 | 120.0° | 117.5° |
C20 | C27 | C26 | 60.0° | 60.0° |
C27 | C20 | H43 | 117.0° | 117.6° |
C20 | C27 | H48 | 120.0° | 117.5° |
C20 | C27 | H47 | 120.0° | 117.5° |
C27 | C26 | H46 | 120.1° | 117.5° |
C27 | C26 | H45 | 120.0° | 117.5° |
C26 | C27 | H48 | 120.0° | 117.5° |
C26 | C27 | H47 | 120.0° | 117.5° |
H30 | C04 | H31 | 109.4° | 109.6° |
H32 | C05 | H33 | 109.5° | 109.8° |
H34 | C06 | H35 | 109.5° | 109.2° |
H40 | C10 | H41 | 109.5° | 109.5° |
H40 | C10 | H39 | 109.5° | 109.5° |
H41 | C10 | H39 | 109.5° | 109.4° |
H46 | C26 | H45 | 109.5° | 115.6° |
H48 | C27 | H47 | 109.5° | 115.6° |
H29 | C03 | H28 | 109.5° | 109.2° |
H38 | C09 | H37 | 109.4° | 109.5° |
H38 | C09 | H36 | 109.4° | 109.5° |
H37 | C09 | H36 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | C21 | 179.0° | 180.0° |
C01 | C02 | C03 | C04 | 10.6° | 17.2° |
C02 | C01 | C06 | C23 | 174.0° | 179.8° |
C02 | C01 | C06 | C05 | 13.3° | 17.2° |
C01 | C02 | C21 | N14 | 177.9° | 83.7° |
C01 | C02 | C21 | O22 | 0.8° | 96.2° |
C02 | C01 | C23 | O24 | 90.5° | 5.7° |
C02 | C01 | C23 | O25 | 94.7° | 174.2° |
C02 | C01 | C06 | H34 | 107.4° | 103.0° |
C02 | C01 | C06 | H35 | 134.0° | 137.4° |
C01 | C02 | C03 | H29 | 109.9° | 103.0° |
C01 | C02 | C03 | H28 | 131.1° | 137.4° |
C02 | C03 | C04 | H29 | 120.5° | 120.2° |
C02 | C03 | C04 | H28 | 120.5° | 120.2° |
C02 | C03 | C04 | C05 | 42.0° | 50.0° |
C03 | C02 | C01 | C06 | 1.8° | 0.4° |
C03 | C02 | C21 | N14 | 1.2° | 96.2° |
C03 | C02 | C21 | O22 | 179.8° | 83.8° |
C03 | C02 | C01 | C23 | 175.5° | 179.9° |
C02 | C03 | C04 | H30 | 162.4° | 69.8° |
C02 | C03 | C04 | H31 | 78.5° | 169.8° |
C02 | C03 | H29 | H28 | 118.5° | 119.7° |
C03 | C04 | C05 | H30 | 120.4° | 119.7° |
C03 | C04 | C05 | H31 | 120.4° | 119.9° |
C03 | C04 | C05 | C06 | 60.1° | 68.4° |
C04 | C03 | C02 | C21 | 170.3° | 162.8° |
C03 | C04 | H30 | H31 | 118.7° | 120.5° |
C03 | C04 | C05 | H32 | 60.6° | 51.3° |
C03 | C04 | C05 | H33 | 179.1° | 171.8° |
C04 | C03 | H29 | H28 | 118.5° | 119.7° |
C04 | C05 | C06 | C01 | 46.4° | 49.9° |
C04 | C05 | C06 | H32 | 120.7° | 119.7° |
C04 | C05 | C06 | H33 | 120.7° | 119.7° |
C05 | C04 | H30 | H31 | 118.7° | 120.4° |
C04 | C05 | H32 | H33 | 117.8° | 120.4° |
C04 | C05 | C06 | H34 | 74.3° | 70.3° |
C04 | C05 | C06 | H35 | 167.1° | 170.2° |
C05 | C04 | C03 | H29 | 78.5° | 70.2° |
C05 | C04 | C03 | H28 | 162.5° | 170.2° |
C01 | C06 | C05 | H34 | 120.7° | 120.2° |
C01 | C06 | C05 | H35 | 120.7° | 120.3° |
C06 | C01 | C02 | C21 | 177.3° | 179.6° |
C06 | C01 | C23 | O24 | 83.4° | 174.0° |
C06 | C01 | C23 | O25 | 91.4° | 6.0° |
C01 | C06 | C05 | H32 | 74.3° | 69.8° |
C01 | C06 | C05 | H33 | 167.1° | 169.6° |
C01 | C06 | H34 | H35 | 117.9° | 119.7° |
C05 | C06 | C01 | C23 | 160.7° | 163.1° |
C06 | C05 | C04 | H30 | 179.4° | 51.3° |
C06 | C05 | C04 | H31 | 60.3° | 171.7° |
C06 | C05 | H32 | H33 | 117.7° | 120.5° |
C05 | C06 | H34 | H35 | 117.9° | 119.6° |
C07 | C08 | C09 | C13 | 178.6° | 179.9° |
C08 | C07 | C10 | S11 | 178.8° | 179.7° |
C08 | C07 | S11 | C12 | 2.9° | 0.0° |
C07 | C08 | C13 | C12 | 1.1° | 0.5° |
C07 | C08 | C13 | C15 | 179.5° | 180.0° |
C08 | C07 | C10 | H40 | 178.8° | 90.0° |
C08 | C07 | C10 | H41 | 58.8° | 149.9° |
C08 | C07 | C10 | H39 | 61.2° | 30.0° |
C07 | C08 | C09 | H38 | 90.7° | 90.0° |
C07 | C08 | C09 | H37 | 149.3° | 149.9° |
C07 | C08 | C09 | H36 | 29.3° | 30.0° |
C09 | C08 | C07 | C10 | 0.8° | 0.0° |
C09 | C08 | C07 | S11 | 179.7° | 179.7° |
C09 | C08 | C13 | C12 | 177.7° | 179.5° |
C09 | C08 | C13 | C15 | 1.7° | 0.0° |
C08 | C09 | H38 | H37 | 120.0° | 120.0° |
C08 | C09 | H38 | H36 | 120.0° | 120.0° |
C08 | C09 | H37 | H36 | 120.0° | 119.9° |
C10 | C07 | S11 | C12 | 178.2° | 179.7° |
C10 | C07 | C08 | C13 | 179.7° | 180.0° |
C07 | C10 | H40 | H41 | 120.0° | 120.1° |
C07 | C10 | H40 | H39 | 120.0° | 119.9° |
C07 | C10 | H41 | H39 | 120.0° | 119.9° |
S11 | C07 | C08 | C13 | 1.4° | 0.3° |
C07 | S11 | C12 | C13 | 3.6° | 0.2° |
C07 | S11 | C12 | N14 | 176.0° | 180.0° |
S11 | C07 | C10 | H40 | 0.0° | 90.4° |
S11 | C07 | C10 | H41 | 120.0° | 29.7° |
S11 | C07 | C10 | H39 | 120.0° | 149.7° |
S11 | C12 | C13 | C08 | 3.2° | 0.5° |
S11 | C12 | C13 | N14 | 179.6° | 179.8° |
S11 | C12 | C13 | C15 | 177.3° | 180.0° |
S11 | C12 | N14 | C21 | 2.4° | 0.0° |
S11 | C12 | N14 | H42 | 177.6° | 180.0° |
C08 | C13 | C12 | C15 | 179.5° | 179.5° |
C08 | C13 | C12 | N14 | 176.5° | 179.8° |
C08 | C13 | C15 | N16 | 176.1° | 180.0° |
C08 | C13 | C15 | O19 | 1.9° | 0.4° |
C13 | C08 | C09 | H38 | 90.7° | 90.0° |
C13 | C08 | C09 | H37 | 29.3° | 30.0° |
C13 | C08 | C09 | H36 | 149.3° | 150.0° |
C12 | C13 | C15 | N16 | 3.3° | 0.6° |
C12 | C13 | C15 | O19 | 178.7° | 179.8° |
C13 | C12 | N14 | C21 | 178.1° | 179.7° |
C13 | C12 | N14 | H42 | 1.9° | 0.2° |
N14 | C12 | C13 | C15 | 3.0° | 0.3° |
C12 | N14 | C21 | C02 | 175.4° | 180.0° |
C12 | N14 | C21 | H42 | 180.0° | 179.9° |
C12 | N14 | C21 | O22 | 3.3° | 0.0° |
C13 | C15 | N16 | O19 | 178.2° | 179.7° |
C13 | C15 | N16 | C17 | 178.0° | 179.9° |
C13 | C15 | O19 | N18 | 179.1° | 179.9° |
C15 | N16 | C17 | N18 | 1.1° | 0.2° |
N16 | C15 | O19 | N18 | 0.7° | 0.3° |
C15 | N16 | C17 | C20 | 180.0° | 179.7° |
N16 | C17 | N18 | C20 | 178.9° | 179.9° |
C17 | N16 | C15 | O19 | 0.2° | 0.3° |
N16 | C17 | N18 | O19 | 1.6° | 0.0° |
N16 | C17 | C20 | C26 | 40.4° | 120.1° |
N16 | C17 | C20 | C27 | 28.0° | 171.4° |
N16 | C17 | C20 | H43 | 174.0° | 25.6° |
C17 | N18 | O19 | C15 | 1.4° | 0.2° |
N18 | C17 | C20 | C26 | 138.3° | 60.0° |
N18 | C17 | C20 | C27 | 153.3° | 8.5° |
N18 | C17 | C20 | H43 | 7.3° | 154.3° |
O19 | N18 | C17 | C20 | 179.6° | 179.9° |
C17 | C20 | C26 | C27 | 107.2° | 107.5° |
C17 | C20 | C26 | H43 | 145.6° | 145.0° |
C17 | C20 | C27 | H43 | 146.0° | 145.1° |
C17 | C20 | C26 | H46 | 143.4° | 145.0° |
C17 | C20 | C26 | H45 | 2.2° | 0.0° |
C17 | C20 | C27 | H48 | 2.6° | 0.1° |
C17 | C20 | C27 | H47 | 143.6° | 145.1° |
C02 | C21 | N14 | O22 | 178.7° | 179.9° |
C21 | C02 | C01 | C23 | 3.6° | 0.1° |
C21 | C02 | C03 | H29 | 69.2° | 77.0° |
C21 | C02 | C03 | H28 | 49.8° | 42.6° |
C02 | C21 | N14 | H42 | 4.6° | 0.1° |
O22 | C21 | N14 | H42 | 176.7° | 180.0° |
C01 | C23 | O24 | O25 | 174.6° | 180.0° |
C23 | C01 | C06 | H34 | 78.6° | 76.7° |
C23 | C01 | C06 | H35 | 40.0° | 42.8° |
C01 | C23 | O25 | H1 | 174.4° | 180.0° |
O24 | C23 | O25 | H1 | 0.0° | 0.0° |
C26 | C20 | C27 | H43 | 107.1° | 107.5° |
C20 | C26 | C27 | H46 | 109.4° | 107.4° |
C20 | C26 | C27 | H45 | 109.4° | 107.5° |
C20 | C26 | H46 | H45 | 144.8° | 145.7° |
C26 | C20 | C27 | H48 | 109.5° | 107.5° |
C26 | C20 | C27 | H47 | 109.5° | 107.5° |
C20 | C27 | H48 | H47 | 144.7° | 145.7° |
C27 | C26 | H46 | H45 | 144.8° | 145.7° |
C26 | C27 | H48 | H47 | 144.7° | 145.7° |
H30 | C04 | C05 | H32 | 59.8° | 171.0° |
H30 | C04 | C05 | H33 | 58.7° | 68.4° |
H30 | C04 | C03 | H29 | 41.9° | 170.0° |
H30 | C04 | C03 | H28 | 77.1° | 50.4° |
H31 | C04 | C05 | H32 | 179.0° | 68.6° |
H31 | C04 | C05 | H33 | 60.4° | 52.0° |
H31 | C04 | C03 | H29 | 161.0° | 49.6° |
H31 | C04 | C03 | H28 | 42.0° | 70.0° |
H32 | C05 | C06 | H34 | 165.0° | 170.0° |
H32 | C05 | C06 | H35 | 46.4° | 50.5° |
H33 | C05 | C06 | H34 | 46.5° | 49.4° |
H33 | C05 | C06 | H35 | 72.2° | 70.1° |
H40 | C10 | H41 | H39 | 120.0° | 120.0° |
H43 | C20 | C26 | H46 | 2.2° | 0.0° |
H43 | C20 | C26 | H45 | 143.4° | 144.9° |
H43 | C20 | C27 | H48 | 143.4° | 145.0° |
H43 | C20 | C27 | H47 | 2.4° | 0.0° |
H46 | C26 | C27 | H48 | 141.1° | 145.1° |
H46 | C26 | C27 | H47 | 0.1° | 0.1° |
H45 | C26 | C27 | H48 | 0.1° | 0.0° |
H45 | C26 | C27 | H47 | 141.1° | 145.0° |
H38 | C09 | H37 | H36 | 119.9° | 120.0° |