# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 02:18:16 2022
#   Inital geometry file: a 142 line input string
#   Ligand name: 1-[butyl(fluoranyl)phosphoryl]oxyhexadecane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCO[P@@](F)(=O)CCCC
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 4E0  4E0  "1-[butyl(fluoranyl)phosphoryl]oxyhexadecane"  ligand  66  24  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4E0
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 4E0  C10  C  CH2   0  -0.427  21.0617  -11.6799  -33.5832
 4E0  C13  C  CH2   0  -0.420  23.5459  -11.6302  -31.7226
 4E0  C15  C  CH2   0  -0.449  24.9081  -10.5794  -29.8716
 4E0  C21  C  CH2   0  -0.780  27.1099  -11.1413  -25.7639
 4E0  C22  C  CH2   0  -0.444  27.7059  -12.5404  -25.9372
 4E0  C24  C  CH3   0  -0.668  29.7339  -12.0900  -24.4456
 4E0  C01  C  CH3   0  -0.659  20.6856  -18.6489  -38.9287
 4E0  C02  C  CH2   0  -0.417  19.7427  -17.5448  -38.4706
 4E0  C03  C  CH2   0  -0.401  20.3889  -16.1651  -38.4904
 4E0  C04  C  CH2   0  -0.415  19.4514  -15.0549  -38.0323
 4E0  C05  C  CH2   0  -0.427  20.1130  -13.6819  -38.0206
 4E0  C06  C  CH2   0  -0.432  19.1674  -12.5310  -37.6829
 4E0  C07  C  CH2   0  -0.436  18.4448  -12.6594  -36.3420
 4E0  C08  C  CH2   0  -0.430  19.3554  -12.8052  -35.1254
 4E0  C09  C  CH2   0  -0.420  20.2583  -11.6010  -34.8805
 4E0  C11  C  CH2   0  -0.424  22.1845  -12.7120  -33.6103
 4E0  C12  C  CH2   0  -0.417  22.8981  -12.8959  -32.2721
 4E0  C14  C  CH2   0  -0.411  24.3399  -11.8719  -30.4432
 4E0  C16  C  CH2   0  -0.190  25.7985  -10.7531  -28.6623
 4E0  C23  C  CH2   0  -0.424  29.2264  -12.5451  -25.8071
 4E0  O17  O  O2    0  -0.586  25.0499  -11.3629  -27.5911
 4E0  O19  O  O     0  -0.678  24.4949  -11.9616  -25.1899
 4E0  P18  P  P     0   1.464  25.3387  -11.1107  -26.0484
 4E0  H1   H  HCH2  0   0.222  21.4833  -10.6932  -33.3731
 4E0  H2   H  HCH2  0   0.203  20.3825  -11.8992  -32.7508
 4E0  H3   H  HCH2  0   0.208  24.2056  -11.1978  -32.4836
 4E0  H4   H  HCH2  0   0.216  22.7788  -10.8751  -31.5257
 4E0  H5   H  HCH2  0   0.233  25.5182  -10.0823  -30.6323
 4E0  H6   H  HCH2  0   0.233  24.0975   -9.8855  -29.6308
 4E0  H7   H  HCH2  0   0.289  27.5955  -10.4290  -26.4372
 4E0  H8   H  HCH2  0   0.304  27.2724  -10.7697  -24.7491
 4E0  H9   H  HCH2  0   0.246  27.4371  -12.9420  -26.9176
 4E0  H10  H  HCH2  0   0.239  27.2717  -13.2151  -25.1953
 4E0  H11  H  HCH3  0   0.233  30.8174  -12.1914  -24.3800
 4E0  H12  H  HCH3  0   0.223  29.4953  -11.0443  -24.2478
 4E0  H13  H  HCH3  0   0.219  29.2967  -12.6873  -23.6432
 4E0  H14  H  HCH3  0   0.224  20.2006  -19.6256  -38.9090
 4E0  H15  H  HCH3  0   0.214  21.0328  -18.4736  -39.9485
 4E0  H16  H  HCH3  0   0.214  21.5668  -18.7050  -38.2870
 4E0  H17  H  HCH2  0   0.208  18.8517  -17.5361  -39.1061
 4E0  H18  H  HCH2  0   0.209  19.3885  -17.7625  -37.4583
 4E0  H19  H  HCH2  0   0.204  21.2790  -16.1742  -37.8512
 4E0  H20  H  HCH2  0   0.204  20.7468  -15.9457  -39.5024
 4E0  H21  H  HCH2  0   0.204  18.5710  -15.0301  -38.6847
 4E0  H22  H  HCH2  0   0.211  19.0790  -15.2985  -37.0321
 4E0  H23  H  HCH2  0   0.209  20.9551  -13.6938  -37.3197
 4E0  H24  H  HCH2  0   0.216  20.5531  -13.4905  -39.0046
 4E0  H25  H  HCH2  0   0.218  19.7293  -11.5929  -37.7094
 4E0  H26  H  HCH2  0   0.215  18.4147  -12.4475  -38.4736
 4E0  H27  H  HCH2  0   0.216  17.8065  -11.7804  -36.2042
 4E0  H28  H  HCH2  0   0.219  17.7654  -13.5155  -36.3777
 4E0  H29  H  HCH2  0   0.214  18.7280  -12.9552  -34.2404
 4E0  H30  H  HCH2  0   0.216  19.9541  -13.7163  -35.2202
 4E0  H31  H  HCH2  0   0.210  20.9498  -11.4677  -35.7196
 4E0  H32  H  HCH2  0   0.213  19.6360  -10.7003  -34.8586
 4E0  H33  H  HCH2  0   0.221  21.7883  -13.6816  -33.9254
 4E0  H34  H  HCH2  0   0.205  22.9153  -12.4230  -34.3741
 4E0  H35  H  HCH2  0   0.207  22.1873  -13.2841  -31.5343
 4E0  H36  H  HCH2  0   0.215  23.6649  -13.6689  -32.3868
 4E0  H37  H  HCH2  0   0.218  23.6943  -12.3558  -29.7047
 4E0  H38  H  HCH2  0   0.213  25.1556  -12.5740  -30.6459
 4E0  H39  H  HCH2  0   0.240  26.6462  -11.4020  -28.8956
 4E0  H40  H  HCH2  0   0.249  26.1917   -9.7812  -28.3544
 4E0  H41  H  HCH2  0   0.221  29.6562  -11.9154  -26.5915
 4E0  H42  H  HCH2  0   0.232  29.5806  -13.5599  -26.0029
 4E0  F1   F  F     0  -0.432  25.0031   -9.5564  -25.8782

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 4E0  C01  C02  single  1.522  0.020  1.522
 4E0  C02  C03  single  1.524  0.020  1.524
 4E0  C03  C04  single  1.524  0.020  1.524
 4E0  C04  C05  single  1.524  0.020  1.524
 4E0  C05  C06  single  1.527  0.020  1.527
 4E0  C06  C07  single  1.529  0.020  1.529
 4E0  C07  C08  single  1.527  0.020  1.527
 4E0  C08  C09  single  1.525  0.020  1.525
 4E0  C09  C10  single  1.528  0.020  1.528
 4E0  C10  C11  single  1.525  0.020  1.525
 4E0  C11  C12  single  1.528  0.020  1.528
 4E0  C12  C13  single  1.524  0.020  1.524
 4E0  C13  C14  single  1.525  0.020  1.525
 4E0  C14  C15  single  1.523  0.020  1.523
 4E0  C15  C16  single  1.512  0.020  1.512
 4E0  C16  O17  single  1.442  0.020  1.442
 4E0  O17  P18  single  1.590  0.020  1.590
 4E0  C23  C24  single  1.523  0.020  1.523
 4E0  C23  C22  single  1.526  0.020  1.526
 4E0  P18  C21  single  1.794  0.020  1.794
 4E0  P18  O19  double  1.474  0.020  1.474
 4E0  C22  C21  single  1.531  0.020  1.531
 4E0  C10  H1   single  0.970  0.020  1.090
 4E0  C10  H2   single  0.970  0.020  1.090
 4E0  C13  H3   single  0.970  0.020  1.090
 4E0  C13  H4   single  0.970  0.020  1.090
 4E0  C15  H5   single  0.970  0.020  1.090
 4E0  C15  H6   single  0.970  0.020  1.090
 4E0  C21  H7   single  0.970  0.020  1.090
 4E0  C21  H8   single  0.970  0.020  1.090
 4E0  C22  H9   single  0.970  0.020  1.090
 4E0  C22  H10  single  0.970  0.020  1.090
 4E0  C24  H11  single  0.970  0.020  1.090
 4E0  C24  H12  single  0.970  0.020  1.090
 4E0  C24  H13  single  0.970  0.020  1.090
 4E0  C01  H14  single  0.970  0.020  1.090
 4E0  C01  H15  single  0.970  0.020  1.090
 4E0  C01  H16  single  0.970  0.020  1.090
 4E0  C02  H17  single  0.970  0.020  1.090
 4E0  C02  H18  single  0.970  0.020  1.090
 4E0  C03  H19  single  0.970  0.020  1.090
 4E0  C03  H20  single  0.970  0.020  1.090
 4E0  C04  H21  single  0.970  0.020  1.090
 4E0  C04  H22  single  0.970  0.020  1.090
 4E0  C05  H23  single  0.970  0.020  1.090
 4E0  C05  H24  single  0.970  0.020  1.090
 4E0  C06  H25  single  0.970  0.020  1.090
 4E0  C06  H26  single  0.970  0.020  1.090
 4E0  C07  H27  single  0.970  0.020  1.090
 4E0  C07  H28  single  0.970  0.020  1.090
 4E0  C08  H29  single  0.970  0.020  1.090
 4E0  C08  H30  single  0.970  0.020  1.090
 4E0  C09  H31  single  0.970  0.020  1.090
 4E0  C09  H32  single  0.970  0.020  1.090
 4E0  C11  H33  single  0.970  0.020  1.090
 4E0  C11  H34  single  0.970  0.020  1.090
 4E0  C12  H35  single  0.970  0.020  1.090
 4E0  C12  H36  single  0.970  0.020  1.090
 4E0  C14  H37  single  0.970  0.020  1.090
 4E0  C14  H38  single  0.970  0.020  1.090
 4E0  C16  H39  single  0.970  0.020  1.090
 4E0  C16  H40  single  0.970  0.020  1.090
 4E0  C23  H41  single  0.970  0.020  1.090
 4E0  C23  H42  single  0.970  0.020  1.090
 4E0  F1   P18  single  1.599  0.020  1.599

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 4E0  H2   C10  H1   105.87  3.000
 4E0  H2   C10  C11  109.51  3.000
 4E0  H1   C10  C11  109.28  3.000
 4E0  H2   C10  C09  109.22  3.000
 4E0  H1   C10  C09  108.62  3.000
 4E0  C11  C10  C09  114.01  3.000
 4E0  H4   C13  H3   105.94  3.000
 4E0  H4   C13  C14  108.86  3.000
 4E0  H3   C13  C14  109.37  3.000
 4E0  H4   C13  C12  109.87  3.000
 4E0  H3   C13  C12  109.46  3.000
 4E0  C14  C13  C12  113.08  3.000
 4E0  H6   C15  H5   106.13  3.000
 4E0  H6   C15  C16  109.47  3.000
 4E0  H5   C15  C16  106.25  3.000
 4E0  H6   C15  C14  110.15  3.000
 4E0  H5   C15  C14  109.42  3.000
 4E0  C16  C15  C14  114.99  3.000
 4E0  H8   C21  H7   106.51  3.000
 4E0  H8   C21  P18  106.75  3.000
 4E0  H7   C21  P18  109.24  3.000
 4E0  H8   C21  C22  110.98  3.000
 4E0  H7   C21  C22  110.66  3.000
 4E0  P18  C21  C22  112.46  3.000
 4E0  H10  C22  H9   106.53  3.000
 4E0  H10  C22  C23  109.64  3.000
 4E0  H9   C22  C23  108.69  3.000
 4E0  H10  C22  C21  109.43  3.000
 4E0  H9   C22  C21  109.97  3.000
 4E0  C23  C22  C21  112.40  3.000
 4E0  H13  C24  H12  107.68  3.000
 4E0  H13  C24  H11  107.63  3.000
 4E0  H12  C24  H11  107.20  3.000
 4E0  H13  C24  C23  111.12  3.000
 4E0  H12  C24  C23  112.07  3.000
 4E0  H11  C24  C23  110.94  3.000
 4E0  H16  C01  H15  107.50  3.000
 4E0  H16  C01  H14  107.60  3.000
 4E0  H15  C01  H14  107.59  3.000
 4E0  H16  C01  C02  111.12  3.000
 4E0  H15  C01  C02  111.20  3.000
 4E0  H14  C01  C02  111.63  3.000
 4E0  H18  C02  H17  105.97  3.000
 4E0  H18  C02  C03  109.24  3.000
 4E0  H17  C02  C03  109.30  3.000
 4E0  H18  C02  C01  109.54  3.000
 4E0  H17  C02  C01  109.59  3.000
 4E0  C03  C02  C01  112.96  3.000
 4E0  H20  C03  H19  105.97  3.000
 4E0  H20  C03  C04  109.44  3.000
 4E0  H19  C03  C04  109.29  3.000
 4E0  H20  C03  C02  109.38  3.000
 4E0  H19  C03  C02  109.23  3.000
 4E0  C04  C03  C02  113.26  3.000
 4E0  H22  C04  H21  106.00  3.000
 4E0  H22  C04  C05  109.95  3.000
 4E0  H21  C04  C05  109.44  3.000
 4E0  H22  C04  C03  108.78  3.000
 4E0  H21  C04  C03  109.38  3.000
 4E0  C05  C04  C03  113.06  3.000
 4E0  H24  C05  H23  105.53  3.000
 4E0  H24  C05  C06  108.41  3.000
 4E0  H23  C05  C06  110.04  3.000
 4E0  H24  C05  C04  108.97  3.000
 4E0  H23  C05  C04  109.19  3.000
 4E0  C06  C05  C04  114.32  3.000
 4E0  H26  C06  H25  105.68  3.000
 4E0  H26  C06  C07  108.36  3.000
 4E0  H25  C06  C07  109.64  3.000
 4E0  H26  C06  C05  108.87  3.000
 4E0  H25  C06  C05  108.84  3.000
 4E0  C07  C06  C05  115.04  3.000
 4E0  H28  C07  H27  105.68  3.000
 4E0  H28  C07  C08  108.77  3.000
 4E0  H27  C07  C08  108.91  3.000
 4E0  H28  C07  C06  109.32  3.000
 4E0  H27  C07  C06  108.58  3.000
 4E0  C08  C07  C06  115.16  3.000
 4E0  H30  C08  H29  105.63  3.000
 4E0  H30  C08  C09  110.33  3.000
 4E0  H29  C08  C09  108.52  3.000
 4E0  H30  C08  C07  109.68  3.000
 4E0  H29  C08  C07  108.38  3.000
 4E0  C09  C08  C07  113.94  3.000
 4E0  H32  C09  H31  105.90  3.000
 4E0  H32  C09  C08  108.44  3.000
 4E0  H31  C09  C08  110.30  3.000
 4E0  H32  C09  C10  108.92  3.000
 4E0  H31  C09  C10  108.95  3.000
 4E0  C08  C09  C10  114.01  3.000
 4E0  H34  C11  H33  105.93  3.000
 4E0  H34  C11  C12  109.31  3.000
 4E0  H33  C11  C12  108.35  3.000
 4E0  H34  C11  C10  108.95  3.000
 4E0  H33  C11  C10  109.78  3.000
 4E0  C12  C11  C10  114.19  3.000
 4E0  H36  C12  H35  105.95  3.000
 4E0  H36  C12  C11  108.69  3.000
 4E0  H35  C12  C11  109.23  3.000
 4E0  H36  C12  C13  109.05  3.000
 4E0  H35  C12  C13  109.10  3.000
 4E0  C11  C12  C13  114.48  3.000
 4E0  H38  C14  H37  106.31  3.000
 4E0  H38  C14  C15  109.61  3.000
 4E0  H37  C14  C15  110.01  3.000
 4E0  H38  C14  C13  109.52  3.000
 4E0  H37  C14  C13  109.22  3.000
 4E0  C15  C14  C13  112.00  3.000
 4E0  H40  C16  H39  108.01  3.000
 4E0  H40  C16  O17  110.70  3.000
 4E0  H39  C16  O17  108.07  3.000
 4E0  H40  C16  C15  109.58  3.000
 4E0  H39  C16  C15  110.76  3.000
 4E0  O17  C16  C15  109.70  3.000
 4E0  H42  C23  H41  106.19  3.000
 4E0  H42  C23  C24  109.26  3.000
 4E0  H41  C23  C24  109.77  3.000
 4E0  H42  C23  C22  108.09  3.000
 4E0  H41  C23  C22  109.18  3.000
 4E0  C24  C23  C22  114.05  3.000
 4E0  P18  O17  C16  124.02  3.000
 4E0  F1   P18  O19  112.27  3.000
 4E0  F1   P18  O17  102.67  3.000
 4E0  O19  P18  O17  111.69  3.000
 4E0  F1   P18  C21  101.94  3.000
 4E0  O19  P18  C21  117.58  3.000
 4E0  O17  P18  C21  109.30  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 4E0  Var_01   C07  C08  C09  C10   173.84  30.0  2
 4E0  Var_02   C13  C12  C11  C10   -59.19  30.0  3
 4E0  Var_03   C16  C15  C14  C13  -175.42  30.0  3
 4E0  Var_04   C12  C13  C14  C15  -176.66  30.0  2
 4E0  Var_05   P18  O17  C16  C15  -150.11  30.0  3
 4E0  Var_06   C16  O17  P18  C21   -42.97  30.0  2
 4E0  Var_07   C24  C23  C22  C21    61.73  30.0  1
 4E0  Var_08   O17  P18  C21  C22   -69.15  30.0  2
 4E0  Var_09   O19  P18  C21  C22    59.51  30.0  2
 4E0  Var_10   F1   P18  C21  C22  -177.31  30.0  2
 4E0  Var_11   C04  C03  C02  C01  -179.96  30.0  3
 4E0  Var_12   C05  C04  C03  C02   178.56  30.0  3
 4E0  Var_13   C06  C05  C04  C03   174.96  30.0  3
 4E0  Var_14   C07  C06  C05  C04    57.10  30.0  3
 4E0  Var_15   C08  C07  C06  C05    57.13  30.0  3
 4E0  Var_16   C09  C08  C07  C06    62.83  30.0  3
 4E0  Var_17   C11  C10  C09  C08    71.34  30.0  3
 4E0  Var_18   C12  C11  C10  C09  -174.08  30.0  3
 4E0  Var_19   C14  C13  C12  C11  -175.53  30.0  3
 4E0  Var_20   O17  C16  C15  C14   -60.83  30.0  3
 4E0  Var_21   O19  P18  O17  C16  -174.82  30.0  3
 4E0  Var_22   F1   P18  O17  C16    64.69  30.0  3
 4E0  Var_23   P18  C21  C22  C23   175.34  30.0  3
 4E0  Var_24   H29  C08  C09  C10    53.01  30.0  2
 4E0  Var_25   H30  C08  C09  C10   -62.28  30.0  2
 4E0  Var_26   H35  C12  C11  C10    63.47  30.0  3
 4E0  Var_27   H36  C12  C11  C10   178.63  30.0  3
 4E0  Var_28   H33  C11  C12  C13   178.14  30.0  1
 4E0  Var_29   H34  C11  C12  C13    63.13  30.0  1
 4E0  Var_30   H5   C15  C14  C13   -55.97  30.0  3
 4E0  Var_31   H6   C15  C14  C13    60.34  30.0  3
 4E0  Var_32   H3   C13  C14  C15    61.08  30.0  2
 4E0  Var_33   H4   C13  C14  C15   -54.24  30.0  2
 4E0  Var_34   H41  C23  C22  C21   -61.46  30.0  1
 4E0  Var_35   H42  C23  C22  C21  -176.56  30.0  1
 4E0  Var_36   H11  C24  C23  C22   175.28  30.0  3
 4E0  Var_37   H12  C24  C23  C22   -64.94  30.0  3
 4E0  Var_38   H13  C24  C23  C22    55.59  30.0  3
 4E0  Var_39   H9   C22  C23  C24  -176.30  30.0  3
 4E0  Var_40   H10  C22  C23  C24   -60.22  30.0  3
 4E0  Var_41   H19  C03  C02  C01   -57.90  30.0  3
 4E0  Var_42   H20  C03  C02  C01    57.67  30.0  3
 4E0  Var_43   H21  C04  C03  C02   -59.23  30.0  3
 4E0  Var_44   H22  C04  C03  C02    56.12  30.0  3
 4E0  Var_45   H14  C01  C02  C03  -179.83  30.0  3
 4E0  Var_46   H15  C01  C02  C03   -59.66  30.0  3
 4E0  Var_47   H16  C01  C02  C03    60.05  30.0  3
 4E0  Var_48   H23  C05  C04  C03   -61.31  30.0  3
 4E0  Var_49   H24  C05  C04  C03    53.50  30.0  3
 4E0  Var_50   H17  C02  C03  C04    57.75  30.0  2
 4E0  Var_51   H18  C02  C03  C04   -57.78  30.0  2
 4E0  Var_52   H25  C06  C05  C04  -179.44  30.0  3
 4E0  Var_53   H26  C06  C05  C04   -64.71  30.0  3
 4E0  Var_54   H19  C03  C04  C05    56.53  30.0  1
 4E0  Var_55   H20  C03  C04  C05   -59.11  30.0  1
 4E0  Var_56   H27  C07  C06  C05   179.51  30.0  3
 4E0  Var_57   H28  C07  C06  C05   -65.65  30.0  3
 4E0  Var_58   H21  C04  C05  C06    52.78  30.0  2
 4E0  Var_59   H22  C04  C05  C06   -63.26  30.0  2
 4E0  Var_60   H29  C08  C07  C06  -176.26  30.0  3
 4E0  Var_61   H30  C08  C07  C06   -61.40  30.0  3
 4E0  Var_62   H23  C05  C06  C07   -66.18  30.0  1
 4E0  Var_63   H24  C05  C06  C07   178.87  30.0  1
 4E0  Var_64   H31  C09  C08  C07   -63.22  30.0  3
 4E0  Var_65   H32  C09  C08  C07    52.33  30.0  3
 4E0  Var_66   H25  C06  C07  C08   -65.90  30.0  2
 4E0  Var_67   H26  C06  C07  C08   179.22  30.0  2
 4E0  Var_68   H1   C10  C09  C08  -166.55  30.0  3
 4E0  Var_69   H2   C10  C09  C08   -51.51  30.0  3
 4E0  Var_70   H27  C07  C08  C09   -59.38  30.0  1
 4E0  Var_71   H28  C07  C08  C09  -174.10  30.0  1
 4E0  Var_72   H33  C11  C10  C09   -52.19  30.0  3
 4E0  Var_73   H34  C11  C10  C09    63.40  30.0  3
 4E0  Var_74   H31  C09  C10  C11   -52.33  30.0  1
 4E0  Var_75   H32  C09  C10  C11  -167.41  30.0  1
 4E0  Var_76   H3   C13  C12  C11   -53.33  30.0  3
 4E0  Var_77   H4   C13  C12  C11    62.61  30.0  3
 4E0  Var_78   H1   C10  C11  C12    64.17  30.0  1
 4E0  Var_79   H2   C10  C11  C12   -51.39  30.0  1
 4E0  Var_80   H37  C14  C13  C12   -54.54  30.0  3
 4E0  Var_81   H38  C14  C13  C12    61.51  30.0  3
 4E0  Var_82   H35  C12  C13  C14    61.74  30.0  1
 4E0  Var_83   H36  C12  C13  C14   -53.55  30.0  1
 4E0  Var_84   H39  C16  C15  C14    58.39  30.0  3
 4E0  Var_85   H40  C16  C15  C14   177.45  30.0  3
 4E0  Var_86   H37  C14  C15  C16    62.91  30.0  1
 4E0  Var_87   H38  C14  C15  C16   -53.65  30.0  1
 4E0  Var_88   H7   C21  C22  C23    52.87  30.0  3
 4E0  Var_89   H8   C21  C22  C23   -65.15  30.0  3
 4E0  Var_90   H5   C15  C16  O17   177.98  30.0  2
 4E0  Var_91   H6   C15  C16  O17    63.77  30.0  2
 4E0  Var_92   H7   C21  P18  O17    54.12  30.0  3
 4E0  Var_93   H8   C21  P18  O17   168.91  30.0  3
 4E0  Var_94   H7   C21  P18  O19  -177.22  30.0  3
 4E0  Var_95   H8   C21  P18  O19   -62.43  30.0  3
 4E0  Var_96   H39  C16  O17  P18    89.05  30.0  1
 4E0  Var_97   H40  C16  O17  P18   -29.05  30.0  1
 4E0  Var_98   H9   C22  C21  P18    54.11  30.0  1
 4E0  Var_99   H10  C22  C21  P18   -62.59  30.0  1
 4E0  Var_100  F1   P18  C21  H7    -54.04  30.0  2
 4E0  Var_101  F1   P18  C21  H8     60.75  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 4E0  chir_01  P18  C21  O19  F1  both

