4WS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O21 | C21 | sing | 1.43Å | 1.41Å | |
N22 | C28 | sing | 1.47Å | 1.43Å | |
N22 | C29 | sing | 1.35Å | 1.45Å | |
C28 | C27 | sing | 1.53Å | 1.53Å | |
C21 | C27 | sing | 1.54Å | 1.52Å | |
C21 | C22 | sing | 1.55Å | 1.51Å | |
C27 | N21 | sing | 1.47Å | 1.45Å | |
C30 | C29 | sing | 1.51Å | 1.50Å | |
C29 | O25 | doub | 1.21Å | 1.38Å | |
C22 | O22 | sing | 1.43Å | 1.41Å | |
C22 | C23 | sing | 1.55Å | 1.52Å | |
N21 | C23 | sing | 1.49Å | 1.53Å | |
N21 | C26 | sing | 1.48Å | 1.49Å | |
C23 | C24 | sing | 1.54Å | 1.50Å | |
C26 | C25 | sing | 1.55Å | 1.54Å | |
O24 | C24 | sing | 1.43Å | 1.42Å | |
C24 | C25 | sing | 1.55Å | 1.53Å | |
C30 | H3 | sing | 1.09Å | 1.10Å | |
C30 | H4 | sing | 1.09Å | 1.10Å | |
C30 | H5 | sing | 1.09Å | 1.10Å | |
N22 | H6 | sing | 0.97Å | 1.00Å | |
C28 | H8 | sing | 1.09Å | 1.10Å | |
C28 | H9 | sing | 1.09Å | 1.10Å | |
C27 | H10 | sing | 1.09Å | 1.10Å | |
C26 | H12 | sing | 1.09Å | 1.10Å | |
C26 | H13 | sing | 1.09Å | 1.10Å | |
C25 | H14 | sing | 1.09Å | 1.10Å | |
C25 | H15 | sing | 1.09Å | 1.10Å | |
C21 | H16 | sing | 1.09Å | 1.10Å | |
C22 | H17 | sing | 1.09Å | 1.10Å | |
O22 | H18 | sing | 0.97Å | 0.95Å | |
C23 | H19 | sing | 1.09Å | 1.10Å | |
C24 | H20 | sing | 1.09Å | 1.10Å | |
O24 | H21 | sing | 0.97Å | 0.95Å | |
O21 | H2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O21 | C21 | C27 | 109.1° | 110.7° |
O21 | C21 | C22 | 116.4° | 110.7° |
O21 | C21 | H16 | 111.1° | 110.8° |
C21 | O21 | H2 | 109.5° | 114.0° |
C28 | N22 | C29 | 118.4° | 120.0° |
N22 | C28 | C27 | 114.1° | 109.5° |
C28 | N22 | H6 | 120.8° | 120.0° |
N22 | C28 | H8 | 108.3° | 109.5° |
N22 | C28 | H9 | 108.3° | 109.5° |
N22 | C29 | C30 | 111.3° | 120.0° |
N22 | C29 | O25 | 114.9° | 120.0° |
C29 | N22 | H6 | 120.8° | 120.0° |
C28 | C27 | C21 | 119.5° | 109.8° |
C28 | C27 | N21 | 115.7° | 109.8° |
C27 | C28 | H8 | 108.3° | 109.5° |
C27 | C28 | H9 | 108.3° | 109.4° |
C28 | C27 | H10 | 105.5° | 109.9° |
C27 | C21 | C22 | 100.4° | 103.0° |
C21 | C27 | N21 | 103.0° | 107.4° |
C21 | C27 | H10 | 105.7° | 110.0° |
C27 | C21 | H16 | 109.5° | 110.8° |
C21 | C22 | O22 | 116.8° | 111.0° |
C21 | C22 | C23 | 98.2° | 101.7° |
C22 | C21 | H16 | 109.7° | 110.7° |
C21 | C22 | H17 | 110.6° | 111.0° |
C27 | N21 | C23 | 105.2° | 108.3° |
C27 | N21 | C26 | 112.4° | 109.4° |
N21 | C27 | H10 | 106.5° | 109.8° |
C30 | C29 | O25 | 114.1° | 120.0° |
C29 | C30 | H3 | 109.5° | 109.5° |
C29 | C30 | H4 | 109.5° | 109.5° |
C29 | C30 | H5 | 109.4° | 109.5° |
O22 | C22 | C23 | 107.9° | 111.0° |
O22 | C22 | H17 | 112.1° | 110.9° |
C22 | O22 | H18 | 109.5° | 114.0° |
C22 | C23 | N21 | 105.7° | 104.8° |
C22 | C23 | C24 | 116.2° | 109.2° |
C23 | C22 | H17 | 110.4° | 111.0° |
C22 | C23 | H19 | 107.6° | 111.5° |
C23 | N21 | C26 | 106.7° | 105.9° |
N21 | C23 | C24 | 111.4° | 107.3° |
N21 | C23 | H19 | 107.6° | 111.6° |
N21 | C26 | C25 | 104.6° | 103.7° |
N21 | C26 | H12 | 110.7° | 110.6° |
N21 | C26 | H13 | 110.7° | 110.6° |
C23 | C24 | O24 | 114.1° | 110.3° |
C23 | C24 | C25 | 102.6° | 105.2° |
C24 | C23 | H19 | 107.9° | 112.1° |
C23 | C24 | H20 | 111.0° | 110.3° |
C26 | C25 | C24 | 110.7° | 102.9° |
C25 | C26 | H12 | 110.7° | 110.6° |
C25 | C26 | H13 | 110.7° | 110.6° |
C26 | C25 | H14 | 109.2° | 110.7° |
C26 | C25 | H15 | 109.1° | 110.7° |
O24 | C24 | C25 | 105.6° | 110.3° |
O24 | C24 | H20 | 112.2° | 110.3° |
C24 | O24 | H21 | 109.5° | 114.1° |
C24 | C25 | H14 | 109.2° | 110.7° |
C24 | C25 | H15 | 109.2° | 110.9° |
C25 | C24 | H20 | 110.6° | 110.3° |
H3 | C30 | H4 | 109.5° | 109.5° |
H3 | C30 | H5 | 109.5° | 109.5° |
H4 | C30 | H5 | 109.5° | 109.4° |
H8 | C28 | H9 | 109.5° | 109.5° |
H12 | C26 | H13 | 109.5° | 110.6° |
H14 | C25 | H15 | 109.5° | 110.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O21 | C21 | C27 | C28 | 58.4° | 99.9° |
O21 | C21 | C27 | C22 | 122.8° | 118.3° |
O21 | C21 | C27 | H16 | 121.8° | 123.3° |
O21 | C21 | C22 | H16 | 127.2° | 123.2° |
O21 | C21 | C27 | N21 | 171.6° | 140.7° |
O21 | C21 | C22 | O22 | 77.9° | 87.8° |
O21 | C21 | C22 | C23 | 167.3° | 154.1° |
O21 | C21 | C27 | H10 | 60.1° | 21.1° |
O21 | C21 | C22 | H17 | 51.9° | 35.9° |
C28 | N22 | C29 | H6 | 180.0° | 180.0° |
N22 | C28 | C27 | H8 | 120.7° | 120.1° |
N22 | C28 | C27 | H9 | 120.7° | 120.0° |
N22 | C28 | C27 | C21 | 42.7° | 172.9° |
N22 | C28 | C27 | N21 | 81.3° | 55.0° |
C28 | N22 | C29 | C30 | 150.4° | 179.7° |
C28 | N22 | C29 | O25 | 18.8° | 0.0° |
N22 | C28 | H8 | H9 | 117.9° | 120.0° |
N22 | C28 | C27 | H10 | 161.3° | 65.9° |
C29 | N22 | C28 | C27 | 55.7° | 180.0° |
N22 | C29 | C30 | O25 | 132.0° | 179.7° |
N22 | C29 | C30 | H3 | 132.0° | 179.7° |
N22 | C29 | C30 | H4 | 12.0° | 59.7° |
N22 | C29 | C30 | H5 | 108.0° | 60.3° |
C29 | N22 | C28 | H8 | 176.4° | 60.0° |
C29 | N22 | C28 | H9 | 65.0° | 60.0° |
C28 | C27 | C21 | N21 | 129.9° | 119.4° |
C28 | C27 | C21 | H10 | 118.5° | 121.0° |
C28 | C27 | C21 | C22 | 178.8° | 141.8° |
C28 | C27 | N21 | H10 | 116.8° | 121.0° |
C28 | C27 | N21 | C23 | 158.5° | 118.5° |
C28 | C27 | N21 | C26 | 85.8° | 126.5° |
C27 | C28 | N22 | H6 | 124.3° | 0.0° |
C27 | C28 | H8 | H9 | 117.9° | 119.9° |
C28 | C27 | C21 | H16 | 63.4° | 23.4° |
C27 | C21 | C22 | H16 | 115.3° | 118.4° |
C21 | C27 | N21 | H10 | 110.9° | 119.6° |
C27 | C21 | C22 | O22 | 164.6° | 153.8° |
C27 | C21 | C22 | C23 | 49.8° | 35.8° |
C21 | C27 | N21 | C23 | 26.3° | 1.0° |
C21 | C27 | N21 | C26 | 142.0° | 114.0° |
C21 | C27 | C28 | H8 | 78.0° | 52.9° |
C21 | C27 | C28 | H9 | 163.3° | 67.1° |
C27 | C21 | C22 | H17 | 65.6° | 82.4° |
C27 | C21 | O21 | H2 | 180.0° | 180.0° |
C22 | C21 | C27 | N21 | 48.9° | 22.3° |
C21 | C22 | O22 | C23 | 109.3° | 112.3° |
C21 | C22 | O22 | H17 | 129.0° | 123.9° |
C21 | C22 | C23 | H17 | 115.6° | 118.2° |
C21 | C22 | C23 | N21 | 34.2° | 37.2° |
C21 | C22 | C23 | C24 | 158.3° | 151.9° |
C22 | C21 | C27 | H10 | 62.7° | 97.2° |
C21 | C22 | O22 | H18 | 180.0° | 61.5° |
C21 | C22 | C23 | H19 | 80.6° | 83.7° |
C22 | C21 | O21 | H2 | 67.3° | 66.4° |
C27 | N21 | C23 | C22 | 5.2° | 24.1° |
C27 | N21 | C23 | C26 | 119.6° | 117.3° |
C27 | N21 | C23 | C24 | 132.3° | 140.2° |
C27 | N21 | C26 | C25 | 133.8° | 154.0° |
N21 | C27 | C28 | H8 | 157.9° | 65.1° |
N21 | C27 | C28 | H9 | 39.3° | 175.0° |
C27 | N21 | C26 | H12 | 14.6° | 35.5° |
C27 | N21 | C26 | H13 | 107.0° | 87.4° |
N21 | C27 | C21 | H16 | 66.5° | 96.1° |
C27 | N21 | C23 | H19 | 109.6° | 96.7° |
C29 | C30 | H3 | H4 | 120.0° | 120.0° |
C29 | C30 | H3 | H5 | 120.0° | 120.0° |
C29 | C30 | H4 | H5 | 120.0° | 120.0° |
C30 | C29 | N22 | H6 | 29.6° | 0.3° |
O25 | C29 | C30 | H3 | 0.0° | 0.0° |
O25 | C29 | C30 | H4 | 120.0° | 120.0° |
O25 | C29 | C30 | H5 | 120.0° | 120.0° |
O25 | C29 | N22 | H6 | 161.2° | 180.0° |
O22 | C22 | C23 | H17 | 122.8° | 123.8° |
O22 | C22 | C23 | N21 | 155.9° | 155.2° |
O22 | C22 | C23 | C24 | 80.0° | 90.1° |
O22 | C22 | C21 | H16 | 49.3° | 35.4° |
O22 | C22 | C23 | H19 | 41.1° | 34.4° |
C22 | C23 | N21 | C24 | 127.1° | 116.0° |
C22 | C23 | N21 | H19 | 114.8° | 120.8° |
C22 | C23 | N21 | C26 | 114.4° | 93.2° |
C22 | C23 | C24 | H19 | 121.0° | 124.1° |
C22 | C23 | C24 | O24 | 6.9° | 4.9° |
C22 | C23 | C24 | C25 | 120.7° | 114.0° |
C23 | C22 | C21 | H16 | 65.5° | 82.6° |
C23 | C22 | O22 | H18 | 70.7° | 173.8° |
C22 | C23 | C24 | H20 | 121.1° | 127.0° |
N21 | C23 | C24 | H19 | 117.9° | 122.8° |
C23 | N21 | C26 | C25 | 19.0° | 37.6° |
N21 | C23 | C24 | O24 | 114.2° | 118.0° |
N21 | C23 | C24 | C25 | 0.5° | 1.0° |
C23 | N21 | C27 | H10 | 84.7° | 120.6° |
C23 | N21 | C26 | H12 | 100.2° | 81.0° |
C23 | N21 | C26 | H13 | 138.2° | 156.1° |
N21 | C23 | C22 | H17 | 81.4° | 81.0° |
N21 | C23 | C24 | H20 | 117.7° | 119.9° |
C26 | N21 | C23 | C24 | 12.7° | 22.9° |
N21 | C26 | C25 | H12 | 119.2° | 118.6° |
N21 | C26 | C25 | H13 | 119.2° | 118.5° |
N21 | C26 | C25 | C24 | 19.8° | 37.2° |
C26 | N21 | C27 | H10 | 31.1° | 5.6° |
N21 | C26 | H12 | H13 | 122.3° | 122.9° |
N21 | C26 | C25 | H14 | 140.0° | 155.6° |
N21 | C26 | C25 | H15 | 100.4° | 81.3° |
C26 | N21 | C23 | H19 | 130.8° | 146.0° |
C23 | C24 | C25 | C26 | 11.8° | 23.1° |
C23 | C24 | O24 | C25 | 111.9° | 115.8° |
C23 | C24 | O24 | H20 | 127.4° | 122.1° |
C23 | C24 | C25 | H20 | 118.5° | 118.9° |
C23 | C24 | C25 | H14 | 132.0° | 141.4° |
C23 | C24 | C25 | H15 | 108.4° | 95.3° |
C24 | C23 | C22 | H17 | 42.8° | 33.7° |
C23 | C24 | O24 | H21 | 180.0° | 180.0° |
C26 | C25 | C24 | O24 | 108.0° | 95.9° |
C26 | C25 | C24 | H14 | 120.2° | 118.3° |
C26 | C25 | C24 | H15 | 120.2° | 118.4° |
C25 | C26 | H12 | H13 | 122.3° | 122.8° |
C26 | C25 | H14 | H15 | 119.4° | 123.2° |
C26 | C25 | C24 | H20 | 130.3° | 142.0° |
O24 | C24 | C25 | H20 | 121.7° | 122.1° |
O24 | C24 | C25 | H14 | 12.2° | 22.5° |
O24 | C24 | C25 | H15 | 131.8° | 145.7° |
O24 | C24 | C23 | H19 | 127.9° | 119.2° |
C24 | C25 | C26 | H12 | 99.4° | 81.4° |
C24 | C25 | C26 | H13 | 139.0° | 155.8° |
C24 | C25 | H14 | H15 | 119.4° | 123.4° |
C25 | C24 | C23 | H19 | 118.4° | 121.8° |
C25 | C24 | O24 | H21 | 68.1° | 64.2° |
H3 | C30 | H4 | H5 | 120.0° | 120.0° |
H6 | N22 | C28 | H8 | 3.6° | 120.1° |
H6 | N22 | C28 | H9 | 115.0° | 119.9° |
H8 | C28 | C27 | H10 | 40.6° | 174.0° |
H9 | C28 | C27 | H10 | 78.0° | 54.0° |
H10 | C27 | C21 | H16 | 178.0° | 144.4° |
H12 | C26 | C25 | H14 | 20.8° | 37.0° |
H12 | C26 | C25 | H15 | 140.4° | 160.1° |
H13 | C26 | C25 | H14 | 100.8° | 85.9° |
H13 | C26 | C25 | H15 | 18.8° | 37.3° |
H14 | C25 | C24 | H20 | 109.5° | 99.6° |
H15 | C25 | C24 | H20 | 10.1° | 23.6° |
H16 | C21 | C22 | H17 | 179.1° | 159.2° |
H16 | C21 | O21 | H2 | 59.1° | 56.7° |
H17 | C22 | O22 | H18 | 51.0° | 62.3° |
H17 | C22 | C23 | H19 | 163.9° | 158.1° |
H19 | C23 | C24 | H20 | 0.2° | 2.9° |
H20 | C24 | O24 | H21 | 52.6° | 57.9° |