# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 03:29:03 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: O-({[(2R)-2,3-bis(decanoyloxy)propyl]oxy}phosphinato)-L-serine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCC
#
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
 PS1  PS1  O-({[(2R)-2,3-bis(decanoyloxy)propyl]oxy}phosphinato)-L-serine  ligand  87  38  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PS1
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
 PS1  O1   O  OP    -1  -0.794    0.9076  -4.4608   2.2966
 PS1  O2   O  O      0  -0.785    1.8984  -2.2448   3.1822
 PS1  P1   P  P      0   1.357    1.0481  -2.9723   2.1832
 PS1  O3   O  O2     0  -0.607    1.4712  -2.5706   0.6482
 PS1  C1   C  CH2    0  -0.138    2.7021  -3.0602   0.1723
 PS1  C2   C  CH1    0  -0.253    3.0280  -2.3594  -1.1477
 PS1  C3   C  C      0   0.520    4.4403  -2.7391  -1.5850
 PS1  O4   O  O      0  -0.434    4.6996  -3.3697  -2.5780
 PS1  O5   O  OH1    0  -0.589    5.3635  -2.2884  -0.7438
 PS1  N1   N  NH2    0  -0.769    2.0203  -2.6376  -2.1380
 PS1  O6   O  O2     0  -0.609   -0.4313  -2.2762   2.0545
 PS1  C4   C  CH2    0  -0.189   -1.1839  -2.0723   3.2282
 PS1  C5   C  CH1    0  -0.036   -1.4799  -0.6046   3.4854
 PS1  C6   C  CH2    0  -0.189   -0.2730   0.2602   3.7734
 PS1  O7   O  O2     0  -0.446    0.5171   0.3869   2.5991
 PS1  C7   C  C      0   0.624    1.7737   0.7847   2.7390
 PS1  O8   O  O      0  -0.469    2.2295   1.1912   3.7808
 PS1  C8   C  CH2    0  -0.586    2.5486   0.6565   1.4597
 PS1  C9   C  CH2    0  -0.414    3.6823   1.6600   1.3107
 PS1  C10  C  CH2    0  -0.425    4.4579   1.4265   0.0209
 PS1  C11  C  CH2    0  -0.410    5.6031   2.4093  -0.1842
 PS1  C12  C  CH2    0  -0.410    6.3620   2.1695  -1.4832
 PS1  C13  C  CH2    0  -0.412    7.5182   3.1386  -1.6962
 PS1  C14  C  CH2    0  -0.406    8.2680   2.9009  -3.0008
 PS1  C15  C  CH2    0  -0.419    9.4211   3.8727  -3.2208
 PS1  C16  C  CH3    0  -0.662   10.1649   3.6220  -4.5252
 PS1  O9   O  O2     0  -0.468   -2.1684  -0.0073   2.3804
 PS1  C17  C  C      0   0.611   -3.4902  -0.1366   2.2879
 PS1  O10  O  O      0  -0.450   -4.1567  -0.7613   3.0741
 PS1  C18  C  CH2    0  -0.585   -4.0236   0.6024   1.0914
 PS1  C19  C  CH2    0  -0.418   -5.5301   0.4938   0.9203
 PS1  C20  C  CH2    0  -0.415   -6.0238   1.3178  -0.2621
 PS1  C21  C  CH2    0  -0.412   -7.5312   1.2288  -0.4638
 PS1  C22  C  CH2    0  -0.411   -8.0314   2.0985  -1.6102
 PS1  C23  C  CH2    0  -0.411   -9.5387   2.0172  -1.8185
 PS1  C24  C  CH2    0  -0.406  -10.0369   2.9090  -2.9489
 PS1  C25  C  CH2    0  -0.418  -11.5448   2.8367  -3.1570
 PS1  C26  C  CH3    0  -0.662  -12.0305   3.7333  -4.2876
 PS1  H1   H  HCH2   0   0.223    3.5049  -2.8796   0.8942
 PS1  H2   H  HCH2   0   0.224    2.6549  -4.1435   0.0028
 PS1  H3   H  HCH1   0   0.274    3.0364  -1.2795  -0.9597
 PS1  H4   H  HOH1   0   0.482    6.2476  -2.5470  -1.0451
 PS1  H5   H  HNH2   0   0.355    2.2156  -2.1233  -2.9871
 PS1  H6   H  HNH2   0   0.344    2.0374  -3.6180  -2.3917
 PS1  H7   H  HCH2   0   0.226   -0.6877  -2.4584   4.1251
 PS1  H8   H  HCH2   0   0.241   -2.1277  -2.6165   3.1383
 PS1  H9   H  HCH1   0   0.264   -2.1030  -0.5651   4.3849
 PS1  H10  H  HCH2   0   0.243    0.2965  -0.1983   4.5832
 PS1  H11  H  HCH2   0   0.249   -0.5989   1.2482   4.1095
 PS1  H12  H  HCH2   0   0.251    1.8715   0.7032   0.6050
 PS1  H13  H  HCH2   0   0.278    2.9525  -0.3603   1.4683
 PS1  H14  H  HCH2   0   0.222    4.3601   1.5834   2.1643
 PS1  H15  H  HCH2   0   0.222    3.2835   2.6789   1.3200
 PS1  H16  H  HCH2   0   0.210    3.7738   1.4854  -0.8332
 PS1  H17  H  HCH2   0   0.213    4.8563   0.4062   0.0179
 PS1  H18  H  HCH2   0   0.208    6.2955   2.3399   0.6617
 PS1  H19  H  HCH2   0   0.208    5.2124   3.4329  -0.1741
 PS1  H20  H  HCH2   0   0.207    5.6679   2.2443  -2.3274
 PS1  H21  H  HCH2   0   0.205    6.7422   1.1417  -1.4964
 PS1  H22  H  HCH2   0   0.206    8.2163   3.0602  -0.8556
 PS1  H23  H  HCH2   0   0.206    7.1377   4.1661  -1.6784
 PS1  H24  H  HCH2   0   0.206    7.5689   2.9756  -3.8412
 PS1  H25  H  HCH2   0   0.205    8.6514   1.8743  -3.0179
 PS1  H26  H  HCH2   0   0.210   10.1185   3.8011  -2.3806
 PS1  H27  H  HCH2   0   0.210    9.0363   4.8974  -3.2081
 PS1  H28  H  HCH3   0   0.225   10.9811   4.3314  -4.6664
 PS1  H29  H  HCH3   0   0.215   10.5925   2.6177  -4.5479
 PS1  H30  H  HCH3   0   0.215    9.4967   3.7126  -5.3840
 PS1  H31  H  HCH2   0   0.273   -3.7237   1.6513   1.1844
 PS1  H32  H  HCH2   0   0.274   -3.5069   0.2306   0.2009
 PS1  H33  H  HCH2   0   0.225   -5.8136  -0.5530   0.7815
 PS1  H34  H  HCH2   0   0.224   -6.0320   0.8321   1.8308
 PS1  H35  H  HCH2   0   0.211   -5.7400   2.3656  -0.1147
 PS1  H36  H  HCH2   0   0.212   -5.5151   0.9923  -1.1761
 PS1  H37  H  HCH2   0   0.209   -7.8138   0.1863  -0.6463
 PS1  H38  H  HCH2   0   0.208   -8.0379   1.5228   0.4621
 PS1  H39  H  HCH2   0   0.207   -7.7479   3.1399  -1.4217
 PS1  H40  H  HCH2   0   0.207   -7.5217   1.8095  -2.5362
 PS1  H41  H  HCH2   0   0.207   -9.8226   0.9790  -2.0230
 PS1  H42  H  HCH2   0   0.206  -10.0477   2.2925  -0.8879
 PS1  H43  H  HCH2   0   0.205   -9.7495   3.9465  -2.7448
 PS1  H44  H  HCH2   0   0.205   -9.5300   2.6330  -3.8805
 PS1  H45  H  HCH2   0   0.210  -11.8327   1.8011  -3.3629
 PS1  H46  H  HCH2   0   0.209  -12.0513   3.1123  -2.2267
 PS1  H47  H  HCH3   0   0.225  -13.1131   3.6764  -4.4079
 PS1  H48  H  HCH3   0   0.215  -11.7727   4.7778  -4.1021
 PS1  H49  H  HCH3   0   0.215  -11.5773   3.4483  -5.2390

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
 PS1  O1   P1   single  1.499  0.020  1.499
 PS1  O2   P1   double  1.500  0.020  1.500
 PS1  P1   O3   single  1.642  0.020  1.642
 PS1  P1   O6   single  1.640  0.020  1.640
 PS1  O3   C1   single  1.408  0.020  1.408
 PS1  C1   C2   single  1.530  0.020  1.530
 PS1  C1   H1   single  0.970  0.020  1.090
 PS1  C1   H2   single  0.970  0.020  1.090
 PS1  C2   C3   single  1.526  0.020  1.526
 PS1  C2   N1   single  1.440  0.020  1.440
 PS1  C2   H3   single  0.970  0.020  1.090
 PS1  C3   O4   double  1.205  0.020  1.205
 PS1  C3   O5   single  1.328  0.020  1.328
 PS1  O5   H4   single  0.850  0.020  0.980
 PS1  N1   H5   single  0.890  0.020  1.040
 PS1  N1   H6   single  0.890  0.020  1.040
 PS1  O6   C4   single  1.409  0.020  1.409
 PS1  C4   C5   single  1.519  0.020  1.519
 PS1  C4   H7   single  0.970  0.020  1.090
 PS1  C4   H8   single  0.970  0.020  1.090
 PS1  C5   C6   single  1.512  0.020  1.512
 PS1  C5   O9   single  1.432  0.020  1.432
 PS1  C5   H9   single  0.970  0.020  1.090
 PS1  C6   O7   single  1.421  0.020  1.421
 PS1  C6   H10  single  0.970  0.020  1.090
 PS1  C6   H11  single  0.970  0.020  1.090
 PS1  O7   C7   single  1.325  0.020  1.325
 PS1  C7   O8   double  1.208  0.020  1.208
 PS1  C7   C8   single  1.501  0.020  1.501
 PS1  C8   C9   single  1.521  0.020  1.521
 PS1  C8   H12  single  0.970  0.020  1.090
 PS1  C8   H13  single  0.970  0.020  1.090
 PS1  C9   C10  single  1.523  0.020  1.523
 PS1  C9   H14  single  0.970  0.020  1.090
 PS1  C9   H15  single  0.970  0.020  1.090
 PS1  C10  C11  single  1.523  0.020  1.523
 PS1  C10  H16  single  0.970  0.020  1.090
 PS1  C10  H17  single  0.970  0.020  1.090
 PS1  C11  C12  single  1.523  0.020  1.523
 PS1  C11  H18  single  0.970  0.020  1.090
 PS1  C11  H19  single  0.970  0.020  1.090
 PS1  C12  C13  single  1.524  0.020  1.524
 PS1  C12  H20  single  0.970  0.020  1.090
 PS1  C12  H21  single  0.970  0.020  1.090
 PS1  C13  C14  single  1.523  0.020  1.523
 PS1  C13  H22  single  0.970  0.020  1.090
 PS1  C13  H23  single  0.970  0.020  1.090
 PS1  C14  C15  single  1.524  0.020  1.524
 PS1  C14  H24  single  0.970  0.020  1.090
 PS1  C14  H25  single  0.970  0.020  1.090
 PS1  C15  C16  single  1.522  0.020  1.522
 PS1  C15  H26  single  0.970  0.020  1.090
 PS1  C15  H27  single  0.970  0.020  1.090
 PS1  C16  H28  single  0.970  0.020  1.090
 PS1  C16  H29  single  0.970  0.020  1.090
 PS1  C16  H30  single  0.970  0.020  1.090
 PS1  O9   C17  single  1.331  0.020  1.331
 PS1  C17  O10  double  1.205  0.020  1.205
 PS1  C17  C18  single  1.504  0.020  1.504
 PS1  C18  C19  single  1.520  0.020  1.520
 PS1  C18  H31  single  0.970  0.020  1.090
 PS1  C18  H32  single  0.970  0.020  1.090
 PS1  C19  C20  single  1.523  0.020  1.523
 PS1  C19  H33  single  0.970  0.020  1.090
 PS1  C19  H34  single  0.970  0.020  1.090
 PS1  C20  C21  single  1.523  0.020  1.523
 PS1  C20  H35  single  0.970  0.020  1.090
 PS1  C20  H36  single  0.970  0.020  1.090
 PS1  C21  C22  single  1.523  0.020  1.523
 PS1  C21  H37  single  0.970  0.020  1.090
 PS1  C21  H38  single  0.970  0.020  1.090
 PS1  C22  C23  single  1.524  0.020  1.524
 PS1  C22  H39  single  0.970  0.020  1.090
 PS1  C22  H40  single  0.970  0.020  1.090
 PS1  C23  C24  single  1.524  0.020  1.524
 PS1  C23  H41  single  0.970  0.020  1.090
 PS1  C23  H42  single  0.970  0.020  1.090
 PS1  C24  C25  single  1.524  0.020  1.524
 PS1  C24  H43  single  0.970  0.020  1.090
 PS1  C24  H44  single  0.970  0.020  1.090
 PS1  C25  C26  single  1.522  0.020  1.522
 PS1  C25  H45  single  0.970  0.020  1.090
 PS1  C25  H46  single  0.970  0.020  1.090
 PS1  C26  H47  single  0.970  0.020  1.090
 PS1  C26  H48  single  0.970  0.020  1.090
 PS1  C26  H49  single  0.970  0.020  1.090

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
 PS1  O6   P1   O3    93.16  3.000
 PS1  O6   P1   O2   110.96  3.000
 PS1  O3   P1   O2   110.97  3.000
 PS1  O6   P1   O1   110.04  3.000
 PS1  O3   P1   O1   109.73  3.000
 PS1  O2   P1   O1   118.96  3.000
 PS1  C1   O3   P1   117.14  3.000
 PS1  H2   C1   H1   107.24  3.000
 PS1  H2   C1   C2   109.15  3.000
 PS1  H1   C1   C2   109.71  3.000
 PS1  H2   C1   O3   110.97  3.000
 PS1  H1   C1   O3   111.16  3.000
 PS1  C2   C1   O3   108.58  3.000
 PS1  H3   C2   N1   108.28  3.000
 PS1  H3   C2   C3   106.68  3.000
 PS1  N1   C2   C3   113.73  3.000
 PS1  H3   C2   C1   107.76  3.000
 PS1  N1   C2   C1   110.85  3.000
 PS1  C3   C2   C1   109.29  3.000
 PS1  O5   C3   O4   123.38  3.000
 PS1  O5   C3   C2   112.17  3.000
 PS1  O4   C3   C2   124.45  3.000
 PS1  H4   O5   C3   110.29  3.000
 PS1  H6   N1   H5   106.18  3.000
 PS1  H6   N1   C2   110.33  3.000
 PS1  H5   N1   C2   110.11  3.000
 PS1  C4   O6   P1   118.54  3.000
 PS1  H8   C4   H7   106.44  3.000
 PS1  H8   C4   C5   109.07  3.000
 PS1  H7   C4   C5   106.87  3.000
 PS1  H8   C4   O6   108.70  3.000
 PS1  H7   C4   O6   112.90  3.000
 PS1  C5   C4   O6   112.63  3.000
 PS1  H9   C5   O9   110.19  3.000
 PS1  H9   C5   C6   106.08  3.000
 PS1  O9   C5   C6   106.98  3.000
 PS1  H9   C5   C4   106.54  3.000
 PS1  O9   C5   C4   111.46  3.000
 PS1  C6   C5   C4   115.41  3.000
 PS1  H11  C6   H10  107.89  3.000
 PS1  H11  C6   O7   109.82  3.000
 PS1  H10  C6   O7   111.14  3.000
 PS1  H11  C6   C5   109.71  3.000
 PS1  H10  C6   C5   108.52  3.000
 PS1  O7   C6   C5   109.71  3.000
 PS1  C7   O7   C6   117.82  3.000
 PS1  C8   C7   O8   124.69  3.000
 PS1  C8   C7   O7   111.95  3.000
 PS1  O8   C7   O7   123.36  3.000
 PS1  H13  C8   H12  105.95  3.000
 PS1  H13  C8   C9   109.80  3.000
 PS1  H12  C8   C9   110.94  3.000
 PS1  H13  C8   C7   105.26  3.000
 PS1  H12  C8   C7   110.09  3.000
 PS1  C9   C8   C7   114.32  3.000
 PS1  H15  C9   H14  106.54  3.000
 PS1  H15  C9   C10  109.61  3.000
 PS1  H14  C9   C10  109.57  3.000
 PS1  H15  C9   C8   109.98  3.000
 PS1  H14  C9   C8   109.85  3.000
 PS1  C10  C9   C8   111.18  3.000
 PS1  H17  C10  H16  105.96  3.000
 PS1  H17  C10  C11  109.10  3.000
 PS1  H16  C10  C11  109.26  3.000
 PS1  H17  C10  C9   109.29  3.000
 PS1  H16  C10  C9   109.50  3.000
 PS1  C11  C10  C9   113.46  3.000
 PS1  H19  C11  H18  106.11  3.000
 PS1  H19  C11  C12  109.43  3.000
 PS1  H18  C11  C12  109.49  3.000
 PS1  H19  C11  C10  109.48  3.000
 PS1  H18  C11  C10  109.29  3.000
 PS1  C12  C11  C10  112.82  3.000
 PS1  H21  C12  H20  105.93  3.000
 PS1  H21  C12  C13  109.37  3.000
 PS1  H20  C12  C13  109.24  3.000
 PS1  H21  C12  C11  109.32  3.000
 PS1  H20  C12  C11  109.31  3.000
 PS1  C13  C12  C11  113.40  3.000
 PS1  H23  C13  H22  106.02  3.000
 PS1  H23  C13  C14  109.34  3.000
 PS1  H22  C13  C14  109.41  3.000
 PS1  H23  C13  C12  109.31  3.000
 PS1  H22  C13  C12  109.31  3.000
 PS1  C14  C13  C12  113.20  3.000
 PS1  H25  C14  H24  105.97  3.000
 PS1  H25  C14  C15  109.29  3.000
 PS1  H24  C14  C15  109.19  3.000
 PS1  H25  C14  C13  109.37  3.000
 PS1  H24  C14  C13  109.40  3.000
 PS1  C15  C14  C13  113.36  3.000
 PS1  H27  C15  H26  106.05  3.000
 PS1  H27  C15  C16  109.62  3.000
 PS1  H26  C15  C16  109.62  3.000
 PS1  H27  C15  C14  109.22  3.000
 PS1  H26  C15  C14  109.25  3.000
 PS1  C16  C15  C14  112.85  3.000
 PS1  H30  C16  H29  107.44  3.000
 PS1  H30  C16  H28  107.59  3.000
 PS1  H29  C16  H28  107.61  3.000
 PS1  H30  C16  C15  111.18  3.000
 PS1  H29  C16  C15  111.14  3.000
 PS1  H28  C16  C15  111.68  3.000
 PS1  C17  O9   C5   119.36  3.000
 PS1  C18  C17  O10  125.28  3.000
 PS1  C18  C17  O9   111.08  3.000
 PS1  O10  C17  O9   123.64  3.000
 PS1  H32  C18  H31  105.38  3.000
 PS1  H32  C18  C19  110.61  3.000
 PS1  H31  C18  C19  110.45  3.000
 PS1  H32  C18  C17  108.24  3.000
 PS1  H31  C18  C17  107.82  3.000
 PS1  C19  C18  C17  113.95  3.000
 PS1  H34  C19  H33  106.44  3.000
 PS1  H34  C19  C20  109.28  3.000
 PS1  H33  C19  C20  109.59  3.000
 PS1  H34  C19  C18  109.82  3.000
 PS1  H33  C19  C18  109.86  3.000
 PS1  C20  C19  C18  111.71  3.000
 PS1  H36  C20  H35  106.04  3.000
 PS1  H36  C20  C21  109.37  3.000
 PS1  H35  C20  C21  109.27  3.000
 PS1  H36  C20  C19  109.66  3.000
 PS1  H35  C20  C19  109.20  3.000
 PS1  C21  C20  C19  113.07  3.000
 PS1  H38  C21  H37  106.07  3.000
 PS1  H38  C21  C22  109.32  3.000
 PS1  H37  C21  C22  109.46  3.000
 PS1  H38  C21  C20  109.27  3.000
 PS1  H37  C21  C20  109.45  3.000
 PS1  C22  C21  C20  113.03  3.000
 PS1  H40  C22  H39  106.01  3.000
 PS1  H40  C22  C23  109.30  3.000
 PS1  H39  C22  C23  109.28  3.000
 PS1  H40  C22  C21  109.43  3.000
 PS1  H39  C22  C21  109.16  3.000
 PS1  C23  C22  C21  113.40  3.000
 PS1  H42  C23  H41  106.03  3.000
 PS1  H42  C23  C24  109.33  3.000
 PS1  H41  C23  C24  109.35  3.000
 PS1  H42  C23  C22  109.27  3.000
 PS1  H41  C23  C22  109.42  3.000
 PS1  C24  C23  C22  113.18  3.000
 PS1  H44  C24  H43  105.98  3.000
 PS1  H44  C24  C25  109.24  3.000
 PS1  H43  C24  C25  109.26  3.000
 PS1  H44  C24  C23  109.40  3.000
 PS1  H43  C24  C23  109.29  3.000
 PS1  C25  C24  C23  113.40  3.000
 PS1  H46  C25  H45  106.04  3.000
 PS1  H46  C25  C26  109.59  3.000
 PS1  H45  C25  C26  109.49  3.000
 PS1  H46  C25  C24  109.26  3.000
 PS1  H45  C25  C24  109.32  3.000
 PS1  C26  C25  C24  112.91  3.000
 PS1  H49  C26  H48  107.45  3.000
 PS1  H49  C26  H47  107.59  3.000
 PS1  H48  C26  H47  107.64  3.000
 PS1  H49  C26  C25  111.16  3.000
 PS1  H48  C26  C25  111.22  3.000
 PS1  H47  C26  C25  111.59  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
 PS1  CONST_01  H4   O5   C3   C2    180.00   0.0  0
 PS1  Var_01    C2   C1   O3   P1   -169.09  30.0  3
 PS1  Var_02    C5   C4   O6   P1    118.64  30.0  3
 PS1  Var_03    O6   P1   O3   C1   -174.72  30.0  1
 PS1  Var_04    O10  C17  O9   C5     -1.72  30.0  3
 PS1  Var_05    O8   C7   O7   C6     -8.97  30.0  3
 PS1  Var_06    C9   C8   C7   O7    151.14  30.0  3
 PS1  Var_07    C10  C9   C8   C7    177.44  30.0  3
 PS1  Var_08    C11  C10  C9   C8    179.71  30.0  3
 PS1  Var_09    C12  C11  C10  C9   -179.56  30.0  3
 PS1  Var_10    C13  C12  C11  C10  -179.53  30.0  3
 PS1  Var_11    C14  C13  C12  C11  -179.61  30.0  3
 PS1  Var_12    C15  C14  C13  C12   179.72  30.0  3
 PS1  Var_13    C16  C15  C14  C13   179.82  30.0  3
 PS1  Var_14    C19  C18  C17  O9    179.79  30.0  3
 PS1  Var_15    C20  C19  C18  C17   177.06  30.0  3
 PS1  Var_16    C21  C20  C19  C18   179.88  30.0  3
 PS1  Var_17    C22  C21  C20  C19   177.61  30.0  3
 PS1  Var_18    C23  C22  C21  C20  -179.93  30.0  3
 PS1  Var_19    C24  C23  C22  C21   178.91  30.0  3
 PS1  Var_20    C25  C24  C23  C22  -179.72  30.0  3
 PS1  Var_21    C26  C25  C24  C23   179.92  30.0  3
 PS1  Var_22    H10  C6   O7   C7    -41.76  30.0  1
 PS1  Var_23    H28  C16  C15  C14   179.62  30.0  3
 PS1  Var_24    H47  C26  C25  C24  -179.15  30.0  3

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
 PS1  chir_01  C2  C1  C3  N1  negativ
 PS1  chir_02  C5  O9  C4  C6  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 PS1  plan-1  C2   0.020
 PS1  plan-1  C3   0.020
 PS1  plan-1  O4   0.020
 PS1  plan-1  O5   0.020
 PS1  plan-1  H4   0.020
 PS1  plan-2  O7   0.020
 PS1  plan-2  C7   0.020
 PS1  plan-2  O8   0.020
 PS1  plan-2  C8   0.020
 PS1  plan-3  O9   0.020
 PS1  plan-3  C17  0.020
 PS1  plan-3  O10  0.020
 PS1  plan-3  C18  0.020

