X90
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C21 | O19 | sing | 1.34Å | 1.46Å | |
O19 | HO19 | sing | 0.97Å | 0.95Å | |
C22 | C21 | sing | 1.51Å | 1.51Å | |
C21 | O21 | doub | 1.21Å | 1.22Å | |
C23 | C22 | sing | 1.53Å | 1.53Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H22A | sing | 1.09Å | 1.10Å | |
C24 | C23 | sing | 1.53Å | 1.52Å | |
C23 | H23 | sing | 1.09Å | 1.10Å | |
C23 | H23A | sing | 1.09Å | 1.10Å | |
C25 | C24 | sing | 1.53Å | 1.53Å | |
C24 | H24 | sing | 1.09Å | 1.10Å | |
C24 | H24A | sing | 1.09Å | 1.10Å | |
C26 | C25 | sing | 1.53Å | 1.52Å | |
C25 | H25 | sing | 1.09Å | 1.10Å | |
C25 | H25A | sing | 1.09Å | 1.10Å | |
C27 | C26 | sing | 1.53Å | 1.52Å | |
C26 | H26 | sing | 1.09Å | 1.10Å | |
C26 | H26A | sing | 1.09Å | 1.10Å | |
C28 | C27 | sing | 1.53Å | 1.52Å | |
C27 | H27 | sing | 1.09Å | 1.10Å | |
C27 | H27A | sing | 1.09Å | 1.10Å | |
C29 | C28 | sing | 1.53Å | 1.52Å | |
C28 | H28 | sing | 1.09Å | 1.10Å | |
C28 | H28A | sing | 1.09Å | 1.10Å | |
C39 | C29 | sing | 1.53Å | 1.52Å | |
C29 | H29 | sing | 1.09Å | 1.10Å | |
C29 | H29A | sing | 1.09Å | 1.10Å | |
C31 | C30 | sing | 1.53Å | 1.53Å | |
C30 | C39 | sing | 1.53Å | 1.53Å | |
C30 | H30 | sing | 1.09Å | 1.10Å | |
C30 | H30A | sing | 1.09Å | 1.10Å | |
C32 | C31 | sing | 1.53Å | 1.52Å | |
C31 | H31 | sing | 1.09Å | 1.10Å | |
C31 | H31A | sing | 1.09Å | 1.10Å | |
C33 | C32 | sing | 1.53Å | 1.53Å | |
C32 | H32 | sing | 1.09Å | 1.10Å | |
C32 | H32A | sing | 1.09Å | 1.10Å | |
C34 | C33 | sing | 1.53Å | 1.53Å | |
C33 | H33 | sing | 1.09Å | 1.10Å | |
C33 | H33A | sing | 1.09Å | 1.10Å | |
C35 | C34 | sing | 1.53Å | 1.51Å | |
C34 | H34 | sing | 1.09Å | 1.10Å | |
C34 | H34A | sing | 1.09Å | 1.10Å | |
C36 | C35 | sing | 1.53Å | 1.51Å | |
C35 | H35 | sing | 1.09Å | 1.10Å | |
C35 | H35A | sing | 1.09Å | 1.10Å | |
C36 | H36 | sing | 1.09Å | 1.10Å | |
C36 | H36A | sing | 1.09Å | 1.10Å | |
C36 | H36B | sing | 1.09Å | 1.10Å | |
C39 | H39 | sing | 1.09Å | 1.10Å | |
C39 | H39A | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C21 | O19 | HO19 | 109.5° | 117.0° |
O19 | C21 | C22 | 120.5° | 120.0° |
O19 | C21 | O21 | 119.1° | 120.0° |
C22 | C21 | O21 | 120.4° | 120.0° |
C21 | C22 | C23 | 109.9° | 109.5° |
C21 | C22 | H22 | 109.3° | 109.5° |
C21 | C22 | H22A | 109.3° | 109.5° |
C23 | C22 | H22 | 109.3° | 109.4° |
C23 | C22 | H22A | 109.3° | 109.5° |
C22 | C23 | C24 | 110.0° | 109.5° |
C22 | C23 | H23 | 109.3° | 109.4° |
C22 | C23 | H23A | 109.3° | 109.5° |
H22 | C22 | H22A | 109.6° | 109.4° |
C24 | C23 | H23 | 109.3° | 109.5° |
C24 | C23 | H23A | 109.3° | 109.5° |
C23 | C24 | C25 | 113.8° | 109.5° |
C23 | C24 | H24 | 108.0° | 109.5° |
C23 | C24 | H24A | 108.1° | 109.5° |
H23 | C23 | H23A | 109.7° | 109.5° |
C25 | C24 | H24 | 108.0° | 109.4° |
C25 | C24 | H24A | 108.0° | 109.5° |
C24 | C25 | C26 | 108.3° | 109.5° |
C24 | C25 | H25 | 109.8° | 109.4° |
C24 | C25 | H25A | 109.9° | 109.4° |
H24 | C24 | H24A | 110.9° | 109.4° |
C26 | C25 | H25 | 109.9° | 109.5° |
C26 | C25 | H25A | 109.9° | 109.5° |
C25 | C26 | C27 | 114.4° | 109.5° |
C25 | C26 | H26 | 107.9° | 109.5° |
C25 | C26 | H26A | 107.9° | 109.5° |
H25 | C25 | H25A | 109.1° | 109.5° |
C27 | C26 | H26 | 107.8° | 109.5° |
C27 | C26 | H26A | 107.9° | 109.4° |
C26 | C27 | C28 | 106.9° | 109.5° |
C26 | C27 | H27 | 110.3° | 109.5° |
C26 | C27 | H27A | 110.3° | 109.4° |
H26 | C26 | H26A | 111.1° | 109.4° |
C28 | C27 | H27 | 110.3° | 109.5° |
C28 | C27 | H27A | 110.3° | 109.4° |
C27 | C28 | C29 | 112.9° | 109.5° |
C27 | C28 | H28 | 108.3° | 109.5° |
C27 | C28 | H28A | 108.3° | 109.4° |
H27 | C27 | H27A | 108.6° | 109.5° |
C29 | C28 | H28 | 108.3° | 109.5° |
C29 | C28 | H28A | 108.4° | 109.5° |
C28 | C29 | C39 | 105.2° | 109.5° |
C28 | C29 | H29 | 110.9° | 109.5° |
C28 | C29 | H29A | 110.9° | 109.5° |
H28 | C28 | H28A | 110.6° | 109.5° |
C39 | C29 | H29 | 110.9° | 109.4° |
C39 | C29 | H29A | 110.9° | 109.4° |
C29 | C39 | C30 | 90.4° | 109.5° |
C29 | C39 | H39 | 116.4° | 109.4° |
C29 | C39 | H39A | 116.4° | 109.5° |
H29 | C29 | H29A | 108.0° | 109.5° |
C31 | C30 | C39 | 112.9° | 109.5° |
C31 | C30 | H30 | 108.4° | 109.5° |
C31 | C30 | H30A | 108.3° | 109.5° |
C30 | C31 | C32 | 111.6° | 109.5° |
C30 | C31 | H31 | 108.7° | 109.5° |
C30 | C31 | H31A | 108.7° | 109.5° |
C39 | C30 | H30 | 108.3° | 109.4° |
C39 | C30 | H30A | 108.4° | 109.4° |
C30 | C39 | H39 | 116.4° | 109.5° |
C30 | C39 | H39A | 116.4° | 109.5° |
H30 | C30 | H30A | 110.6° | 109.5° |
C32 | C31 | H31 | 108.8° | 109.4° |
C32 | C31 | H31A | 108.8° | 109.5° |
C31 | C32 | C33 | 111.4° | 109.5° |
C31 | C32 | H32 | 108.8° | 109.4° |
C31 | C32 | H32A | 108.8° | 109.5° |
H31 | C31 | H31A | 110.2° | 109.4° |
C33 | C32 | H32 | 108.8° | 109.5° |
C33 | C32 | H32A | 108.8° | 109.5° |
C32 | C33 | C34 | 112.8° | 109.5° |
C32 | C33 | H33 | 108.4° | 109.5° |
C32 | C33 | H33A | 108.4° | 109.5° |
H32 | C32 | H32A | 110.1° | 109.5° |
C34 | C33 | H33 | 108.4° | 109.4° |
C34 | C33 | H33A | 108.3° | 109.5° |
C33 | C34 | C35 | 111.5° | 109.5° |
C33 | C34 | H34 | 108.8° | 109.4° |
C33 | C34 | H34A | 108.8° | 109.4° |
H33 | C33 | H33A | 110.6° | 109.4° |
C35 | C34 | H34 | 108.8° | 109.5° |
C35 | C34 | H34A | 108.8° | 109.5° |
C34 | C35 | C36 | 111.0° | 109.5° |
C34 | C35 | H35 | 109.0° | 109.5° |
C34 | C35 | H35A | 109.0° | 109.5° |
H34 | C34 | H34A | 110.1° | 109.5° |
C36 | C35 | H35 | 109.0° | 109.5° |
C36 | C35 | H35A | 109.0° | 109.4° |
C35 | C36 | H36 | 109.5° | 109.5° |
C35 | C36 | H36A | 109.4° | 109.4° |
C35 | C36 | H36B | 109.5° | 109.5° |
H35 | C35 | H35A | 110.0° | 109.4° |
H36 | C36 | H36A | 109.5° | 109.5° |
H36 | C36 | H36B | 109.5° | 109.5° |
H36A | C36 | H36B | 109.5° | 109.4° |
H39 | C39 | H39A | 101.7° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O19 | C21 | C22 | O21 | 179.5° | 180.0° |
O19 | C21 | C22 | C23 | 54.9° | 180.0° |
O19 | C21 | C22 | H22 | 174.9° | 60.0° |
O19 | C21 | C22 | H22A | 65.1° | 60.0° |
HO19 | O19 | C21 | C22 | 179.5° | 180.0° |
HO19 | O19 | C21 | O21 | 0.0° | 0.0° |
C21 | C22 | C23 | H22 | 120.0° | 120.0° |
C21 | C22 | C23 | H22A | 120.0° | 120.0° |
C21 | C22 | H22 | H22A | 119.9° | 120.0° |
C21 | C22 | C23 | C24 | 171.1° | 180.0° |
C21 | C22 | C23 | H23 | 51.1° | 60.0° |
C21 | C22 | C23 | H23A | 68.9° | 60.0° |
O21 | C21 | C22 | C23 | 124.6° | 0.0° |
O21 | C21 | C22 | H22 | 4.6° | 120.0° |
O21 | C21 | C22 | H22A | 115.4° | 120.0° |
C23 | C22 | H22 | H22A | 119.8° | 120.0° |
C22 | C23 | C24 | H23 | 120.0° | 119.9° |
C22 | C23 | C24 | H23A | 120.0° | 120.0° |
C22 | C23 | H23 | H23A | 119.8° | 120.0° |
C22 | C23 | C24 | C25 | 145.4° | 180.0° |
C22 | C23 | C24 | H24 | 25.4° | 60.0° |
C22 | C23 | C24 | H24A | 94.6° | 60.0° |
H22 | C22 | C23 | C24 | 68.9° | 60.0° |
H22 | C22 | C23 | H23 | 171.1° | 180.0° |
H22 | C22 | C23 | H23A | 51.1° | 60.0° |
H22A | C22 | C23 | C24 | 51.1° | 59.9° |
H22A | C22 | C23 | H23 | 68.9° | 60.0° |
H22A | C22 | C23 | H23A | 171.1° | 180.0° |
C24 | C23 | H23 | H23A | 119.8° | 120.1° |
C23 | C24 | C25 | H24 | 120.0° | 120.0° |
C23 | C24 | C25 | H24A | 120.0° | 120.1° |
C23 | C24 | H24 | H24A | 118.2° | 120.0° |
C23 | C24 | C25 | C26 | 135.6° | 180.0° |
C23 | C24 | C25 | H25 | 104.3° | 60.0° |
C23 | C24 | C25 | H25A | 15.6° | 60.0° |
H23 | C23 | C24 | C25 | 94.6° | 60.1° |
H23 | C23 | C24 | H24 | 145.4° | 180.0° |
H23 | C23 | C24 | H24A | 25.4° | 60.0° |
H23A | C23 | C24 | C25 | 25.4° | 60.0° |
H23A | C23 | C24 | H24 | 94.6° | 60.0° |
H23A | C23 | C24 | H24A | 145.4° | 180.0° |
C25 | C24 | H24 | H24A | 118.2° | 120.0° |
C24 | C25 | C26 | H25 | 120.0° | 120.0° |
C24 | C25 | C26 | H25A | 120.0° | 120.0° |
C24 | C25 | H25 | H25A | 120.4° | 120.0° |
C24 | C25 | C26 | C27 | 170.8° | 180.0° |
C24 | C25 | C26 | H26 | 69.2° | 60.0° |
C24 | C25 | C26 | H26A | 50.8° | 60.0° |
H24 | C24 | C25 | C26 | 15.7° | 60.0° |
H24 | C24 | C25 | H25 | 135.7° | 180.0° |
H24 | C24 | C25 | H25A | 104.4° | 60.0° |
H24A | C24 | C25 | C26 | 104.3° | 60.0° |
H24A | C24 | C25 | H25 | 15.7° | 60.1° |
H24A | C24 | C25 | H25A | 135.6° | 180.0° |
C26 | C25 | H25 | H25A | 120.5° | 120.0° |
C25 | C26 | C27 | H26 | 120.0° | 120.1° |
C25 | C26 | C27 | H26A | 120.0° | 120.0° |
C25 | C26 | H26 | H26A | 118.0° | 120.0° |
C25 | C26 | C27 | C28 | 160.1° | 180.0° |
C25 | C26 | C27 | H27 | 79.9° | 60.0° |
C25 | C26 | C27 | H27A | 40.1° | 60.1° |
H25 | C25 | C26 | C27 | 50.8° | 60.0° |
H25 | C25 | C26 | H26 | 170.8° | 180.0° |
H25 | C25 | C26 | H26A | 69.2° | 60.0° |
H25A | C25 | C26 | C27 | 69.2° | 60.1° |
H25A | C25 | C26 | H26 | 50.8° | 60.0° |
H25A | C25 | C26 | H26A | 170.8° | 180.0° |
C27 | C26 | H26 | H26A | 118.0° | 119.9° |
C26 | C27 | C28 | H27 | 120.0° | 120.1° |
C26 | C27 | C28 | H27A | 120.0° | 120.0° |
C26 | C27 | H27 | H27A | 121.0° | 120.0° |
C26 | C27 | C28 | C29 | 169.3° | 180.0° |
C26 | C27 | C28 | H28 | 70.7° | 59.9° |
C26 | C27 | C28 | H28A | 49.3° | 60.0° |
H26 | C26 | C27 | C28 | 40.1° | 59.9° |
H26 | C26 | C27 | H27 | 160.1° | 180.0° |
H26 | C26 | C27 | H27A | 79.9° | 60.0° |
H26A | C26 | C27 | C28 | 79.9° | 60.0° |
H26A | C26 | C27 | H27 | 40.1° | 60.0° |
H26A | C26 | C27 | H27A | 160.1° | 179.9° |
C28 | C27 | H27 | H27A | 121.0° | 119.9° |
C27 | C28 | C29 | H28 | 120.0° | 120.0° |
C27 | C28 | C29 | H28A | 120.0° | 120.0° |
C27 | C28 | H28 | H28A | 118.6° | 119.9° |
C27 | C28 | C29 | C39 | 144.9° | 180.0° |
C27 | C28 | C29 | H29 | 24.9° | 60.0° |
C27 | C28 | C29 | H29A | 95.1° | 60.1° |
H27 | C27 | C28 | C29 | 49.3° | 60.0° |
H27 | C27 | C28 | H28 | 169.3° | 180.0° |
H27 | C27 | C28 | H28A | 70.7° | 60.1° |
H27A | C27 | C28 | C29 | 70.7° | 60.0° |
H27A | C27 | C28 | H28 | 49.3° | 60.0° |
H27A | C27 | C28 | H28A | 169.3° | 180.0° |
C29 | C28 | H28 | H28A | 118.6° | 120.1° |
C28 | C29 | C39 | H29 | 120.0° | 120.0° |
C28 | C29 | C39 | H29A | 120.0° | 120.0° |
C28 | C29 | H29 | H29A | 121.7° | 120.1° |
C28 | C29 | C39 | C30 | 116.1° | 180.0° |
C28 | C29 | C39 | H39 | 123.8° | 60.0° |
C28 | C29 | C39 | H39A | 3.8° | 59.9° |
H28 | C28 | C29 | C39 | 95.1° | 60.0° |
H28 | C28 | C29 | H29 | 144.9° | 180.0° |
H28 | C28 | C29 | H29A | 24.9° | 59.9° |
H28A | C28 | C29 | C39 | 24.9° | 60.0° |
H28A | C28 | C29 | H29 | 95.1° | 60.0° |
H28A | C28 | C29 | H29A | 144.9° | 180.0° |
C39 | C29 | H29 | H29A | 121.7° | 119.9° |
C29 | C39 | C30 | C31 | 150.9° | 180.0° |
C29 | C39 | C30 | H39 | 120.0° | 120.0° |
C29 | C39 | C30 | H39A | 120.0° | 120.1° |
C29 | C39 | C30 | H30 | 89.1° | 60.0° |
C29 | C39 | C30 | H30A | 30.9° | 60.0° |
C29 | C39 | H39 | H39A | 127.6° | 119.9° |
H29 | C29 | C39 | C30 | 3.9° | 60.0° |
H29 | C29 | C39 | H39 | 116.1° | NaN° |
H29 | C29 | C39 | H39A | 123.9° | 60.1° |
H29A | C29 | C39 | C30 | 123.9° | 60.0° |
H29A | C29 | C39 | H39 | 3.9° | 60.0° |
H29A | C29 | C39 | H39A | 116.1° | 179.9° |
C31 | C30 | C39 | H30 | 120.0° | 120.0° |
C31 | C30 | C39 | H30A | 120.0° | 120.0° |
C31 | C30 | H30 | H30A | 118.6° | 120.1° |
C30 | C31 | C32 | H31 | 120.0° | 120.0° |
C30 | C31 | C32 | H31A | 120.0° | 120.0° |
C30 | C31 | H31 | H31A | 119.1° | 120.0° |
C30 | C31 | C32 | C33 | 85.3° | 180.0° |
C30 | C31 | C32 | H32 | 34.7° | 60.0° |
C30 | C31 | C32 | H32A | 154.7° | 60.0° |
C31 | C30 | C39 | H39 | 89.1° | 60.0° |
C31 | C30 | C39 | H39A | 30.9° | 60.0° |
C39 | C30 | H30 | H30A | 118.6° | 120.0° |
C39 | C30 | C31 | C32 | 115.1° | 180.0° |
C39 | C30 | C31 | H31 | 4.9° | 60.0° |
C39 | C30 | C31 | H31A | 124.9° | 60.0° |
C30 | C39 | H39 | H39A | 127.6° | 120.0° |
H30 | C30 | C31 | C32 | 4.9° | 60.0° |
H30 | C30 | C31 | H31 | 124.9° | 60.0° |
H30 | C30 | C31 | H31A | 115.1° | 180.0° |
H30 | C30 | C39 | H39 | 30.9° | 60.0° |
H30 | C30 | C39 | H39A | 150.9° | 180.0° |
H30A | C30 | C31 | C32 | 124.9° | 60.0° |
H30A | C30 | C31 | H31 | 115.1° | 180.0° |
H30A | C30 | C31 | H31A | 4.9° | 60.0° |
H30A | C30 | C39 | H39 | 150.9° | 180.0° |
H30A | C30 | C39 | H39A | 89.1° | 60.1° |
C32 | C31 | H31 | H31A | 119.2° | 120.0° |
C31 | C32 | C33 | H32 | 120.0° | 120.0° |
C31 | C32 | C33 | H32A | 120.0° | 120.0° |
C31 | C32 | H32 | H32A | 119.2° | 120.0° |
C31 | C32 | C33 | C34 | 160.0° | NaN° |
C31 | C32 | C33 | H33 | 80.0° | 60.0° |
C31 | C32 | C33 | H33A | 40.0° | 60.0° |
H31 | C31 | C32 | C33 | 154.7° | 60.0° |
H31 | C31 | C32 | H32 | 85.3° | 180.0° |
H31 | C31 | C32 | H32A | 34.7° | 60.0° |
H31A | C31 | C32 | C33 | 34.7° | 59.9° |
H31A | C31 | C32 | H32 | 154.7° | 60.1° |
H31A | C31 | C32 | H32A | 85.3° | 180.0° |
C33 | C32 | H32 | H32A | 119.2° | 120.1° |
C32 | C33 | C34 | H33 | 120.0° | 120.0° |
C32 | C33 | C34 | H33A | 120.0° | 120.1° |
C32 | C33 | H33 | H33A | 118.7° | 120.0° |
C32 | C33 | C34 | C35 | 58.5° | 180.0° |
C32 | C33 | C34 | H34 | 178.5° | 60.0° |
C32 | C33 | C34 | H34A | 61.5° | 60.0° |
H32 | C32 | C33 | C34 | 40.0° | 60.0° |
H32 | C32 | C33 | H33 | 160.0° | 180.0° |
H32 | C32 | C33 | H33A | 80.0° | 60.0° |
H32A | C32 | C33 | C34 | 80.0° | 60.0° |
H32A | C32 | C33 | H33 | 40.0° | 60.0° |
H32A | C32 | C33 | H33A | 160.0° | 180.0° |
C34 | C33 | H33 | H33A | 118.6° | 120.0° |
C33 | C34 | C35 | H34 | 120.0° | 120.0° |
C33 | C34 | C35 | H34A | 120.0° | 120.0° |
C33 | C34 | H34 | H34A | 119.2° | 120.0° |
C33 | C34 | C35 | C36 | 140.4° | 180.0° |
C33 | C34 | C35 | H35 | 99.6° | 60.0° |
C33 | C34 | C35 | H35A | 20.3° | 60.0° |
H33 | C33 | C34 | C35 | 61.5° | 60.0° |
H33 | C33 | C34 | H34 | 58.5° | 180.0° |
H33 | C33 | C34 | H34A | 178.5° | 60.0° |
H33A | C33 | C34 | C35 | 178.5° | 60.0° |
H33A | C33 | C34 | H34 | 61.6° | 60.1° |
H33A | C33 | C34 | H34A | 58.4° | 179.9° |
C35 | C34 | H34 | H34A | 119.2° | 120.0° |
C34 | C35 | C36 | H35 | 120.0° | 120.1° |
C34 | C35 | C36 | H35A | 120.0° | 120.0° |
C34 | C35 | H35 | H35A | 119.4° | 120.0° |
C34 | C35 | C36 | H36 | 180.0° | 60.0° |
C34 | C35 | C36 | H36A | 60.0° | 60.1° |
C34 | C35 | C36 | H36B | 60.0° | 180.0° |
H34 | C34 | C35 | C36 | 20.4° | 60.0° |
H34 | C34 | C35 | H35 | 140.4° | 180.0° |
H34 | C34 | C35 | H35A | 99.6° | 60.0° |
H34A | C34 | C35 | C36 | 99.7° | 60.1° |
H34A | C34 | C35 | H35 | 20.3° | 60.0° |
H34A | C34 | C35 | H35A | 140.3° | 180.0° |
C36 | C35 | H35 | H35A | 119.4° | 119.9° |
C35 | C36 | H36 | H36A | 120.0° | 120.0° |
C35 | C36 | H36 | H36B | 120.0° | 120.0° |
C35 | C36 | H36A | H36B | 120.0° | 119.9° |
H35 | C35 | C36 | H36 | 60.0° | 180.0° |
H35 | C35 | C36 | H36A | 180.0° | 60.0° |
H35 | C35 | C36 | H36B | 60.0° | 59.9° |
H35A | C35 | C36 | H36 | 60.0° | 60.0° |
H35A | C35 | C36 | H36A | 60.0° | 179.9° |
H35A | C35 | C36 | H36B | 180.0° | 60.0° |
H36 | C36 | H36A | H36B | 120.0° | 120.0° |