# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 09:32:54 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: 2-aminoethyl (2R)-2,3-bis(decanoyloxy)propyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCCN)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
 PEX  PEX  '2-aminoethyl (2R)-2,3-bis(decanoyloxy)propyl phosphate'  ligand  84  35  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PEX
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
 PEX  O1   O  OP    -1  -0.805    1.2292   5.4093  -0.7203
 PEX  O2   O  O      0  -0.778    2.2044   3.3578  -1.9496
 PEX  P1   P  P      0   1.356    1.4010   3.9207  -0.8164
 PEX  O3   O  O2     0  -0.610   -0.0702   3.1918  -0.7259
 PEX  C1   C  CH2    0  -0.195   -0.9368   3.3499  -1.8259
 PEX  C2   C  CH1    0  -0.037   -1.2466   2.0445  -2.5383
 PEX  C3   C  CH2    0  -0.188   -0.0420   1.3115  -3.0849
 PEX  O4   O  O2     0  -0.453    0.6968   0.7436  -2.0126
 PEX  C4   C  C      0   0.632    1.9467   0.3719  -2.2574
 PEX  O5   O  O      0  -0.471    2.4394   0.3901  -3.3590
 PEX  C5   C  CH2    0  -0.604    2.6332  -0.1099  -1.0103
 PEX  C6   C  CH2    0  -0.415    4.0138  -0.6926  -1.2683
 PEX  C7   C  CH2    0  -0.426    4.6295  -1.2900  -0.0100
 PEX  C8   C  CH2    0  -0.411    6.0376  -1.8235  -0.2399
 PEX  C9   C  CH2    0  -0.410    6.6707  -2.4202   1.0103
 PEX  C10  C  CH2    0  -0.411    8.0759  -2.9589   0.7701
 PEX  C11  C  CH2    0  -0.406    8.7153  -3.5591   2.0156
 PEX  C12  C  CH2    0  -0.419   10.1215  -4.0945   1.7722
 PEX  C13  C  CH3    0  -0.662   10.7489  -4.6994   3.0204
 PEX  O6   O  O2     0  -0.469   -1.9520   1.1338  -1.6866
 PEX  C14  C  C      0   0.611   -3.2801   1.2026  -1.6220
 PEX  O7   O  O      0  -0.451   -3.9378   2.0069  -2.2330
 PEX  C15  C  CH2    0  -0.586   -3.8354   0.1589  -0.6922
 PEX  C16  C  CH2    0  -0.418   -5.3506   0.0418  -0.7393
 PEX  C17  C  CH2    0  -0.416   -5.8633  -1.0485   0.1929
 PEX  C18  C  CH2    0  -0.412   -7.3759  -1.2177   0.1320
 PEX  C19  C  CH2    0  -0.411   -7.8927  -2.3193   1.0485
 PEX  C20  C  CH2    0  -0.412   -9.4030  -2.5069   0.9730
 PEX  C21  C  CH2    0  -0.406   -9.9174  -3.6177   1.8799
 PEX  C22  C  CH2    0  -0.418  -11.4273  -3.8090   1.8036
 PEX  C23  C  CH3    0  -0.662  -11.9304  -4.9271   2.7061
 PEX  O8   O  O2     0  -0.608    1.9058   3.3212   0.6203
 PEX  C24  C  CH2    0  -0.152    3.0688   3.9089   1.1755
 PEX  C25  C  CH2    0  -0.306    3.5729   3.0922   2.3439
 PEX  N1   N  NH2    0  -0.782    4.0295   1.7745   1.9382
 PEX  H1   H  HCH2   0   0.224   -0.5363   4.0300  -2.5868
 PEX  H2   H  HCH2   0   0.242   -1.8712   3.7988  -1.4768
 PEX  H3   H  HCH1   0   0.263   -1.8650   2.3066  -3.4025
 PEX  H4   H  HCH2   0   0.243    0.5660   2.0201  -3.6490
 PEX  H5   H  HCH2   0   0.247   -0.3664   0.5219  -3.7683
 PEX  H6   H  HCH2   0   0.253    1.9893  -0.8553  -0.5319
 PEX  H7   H  HCH2   0   0.293    2.6969   0.7260  -0.3053
 PEX  H8   H  HCH2   0   0.217    4.6730   0.0868  -1.6607
 PEX  H9   H  HCH2   0   0.216    3.9557  -1.4637  -2.0417
 PEX  H10  H  HCH2   0   0.207    3.9904  -2.1002   0.3592
 PEX  H11  H  HCH2   0   0.221    4.6446  -0.5328   0.7797
 PEX  H12  H  HCH2   0   0.206    6.6733  -1.0145  -0.6175
 PEX  H13  H  HCH2   0   0.206    6.0122  -2.5817  -1.0306
 PEX  H14  H  HCH2   0   0.206    6.0338  -3.2262   1.3920
 PEX  H15  H  HCH2   0   0.206    6.7036  -1.6603   1.7990
 PEX  H16  H  HCH2   0   0.206    8.7119  -2.1523   0.3878
 PEX  H17  H  HCH2   0   0.206    8.0413  -3.7168  -0.0204
 PEX  H18  H  HCH2   0   0.205    8.0811  -4.3679   2.3964
 PEX  H19  H  HCH2   0   0.205    8.7499  -2.8032   2.8081
 PEX  H20  H  HCH2   0   0.209   10.7549  -3.2852   1.3953
 PEX  H21  H  HCH2   0   0.210   10.0890  -4.8472   0.9785
 PEX  H22  H  HCH3   0   0.215   10.8175  -3.9649   3.8252
 PEX  H23  H  HCH3   0   0.215   10.1555  -5.5376   3.3904
 PEX  H24  H  HCH3   0   0.225   11.7561  -5.0700   2.8258
 PEX  H25  H  HCH2   0   0.269   -3.3678  -0.8014  -0.9284
 PEX  H26  H  HCH2   0   0.277   -3.5021   0.4049   0.3221
 PEX  H27  H  HCH2   0   0.225   -5.8071   0.9975  -0.4690
 PEX  H28  H  HCH2   0   0.224   -5.6716  -0.1777  -1.7614
 PEX  H29  H  HCH2   0   0.211   -5.3829  -1.9997  -0.0619
 PEX  H30  H  HCH2   0   0.213   -5.5619  -0.8223   1.2214
 PEX  H31  H  HCH2   0   0.209   -7.8587  -0.2695   0.3932
 PEX  H32  H  HCH2   0   0.208   -7.6744  -1.4362  -0.8992
 PEX  H33  H  HCH2   0   0.206   -7.3981  -3.2632   0.7931
 PEX  H34  H  HCH2   0   0.207   -7.6049  -2.0968   2.0819
 PEX  H35  H  HCH2   0   0.206   -9.8988  -1.5653   1.2343
 PEX  H36  H  HCH2   0   0.206   -9.6903  -2.7232  -0.0619
 PEX  H37  H  HCH2   0   0.205   -9.4206  -4.5588   1.6180
 PEX  H38  H  HCH2   0   0.206   -9.6313  -3.4032   2.9156
 PEX  H39  H  HCH2   0   0.209  -11.9242  -2.8708   2.0701
 PEX  H40  H  HCH2   0   0.210  -11.7134  -4.0192   0.7683
 PEX  H41  H  HCH3   0   0.215  -11.6752  -4.7374   3.7504
 PEX  H42  H  HCH3   0   0.225  -13.0141  -5.0348   2.6449
 PEX  H43  H  HCH3   0   0.216  -11.4874  -5.8858   2.4297
 PEX  H44  H  HCH2   0   0.200    3.8662   3.9901   0.4248
 PEX  H45  H  HCH2   0   0.212    2.8565   4.9241   1.5268
 PEX  H46  H  HCH2   0   0.197    4.3481   3.6996   2.8326
 PEX  H47  H  HCH2   0   0.222    2.7704   2.9758   3.0775
 PEX  H48  H  HNH2   0   0.338    4.8224   1.8683   1.3159
 PEX  H49  H  HNH2   0   0.347    4.3721   1.2728   2.7474

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
 PEX  O1   P1   deloc   1.502  0.020  1.502
 PEX  O2   P1   deloc   1.499  0.020  1.499
 PEX  P1   O3   single  1.644  0.020  1.644
 PEX  P1   O8   single  1.637  0.020  1.637
 PEX  O3   C1   single  1.409  0.020  1.409
 PEX  C1   C2   single  1.519  0.020  1.519
 PEX  C1   H1   single  0.970  0.020  1.090
 PEX  C1   H2   single  0.970  0.020  1.090
 PEX  C2   C3   single  1.512  0.020  1.512
 PEX  C2   O6   single  1.433  0.020  1.433
 PEX  C2   H3   single  0.970  0.020  1.090
 PEX  C3   O4   single  1.421  0.020  1.421
 PEX  C3   H4   single  0.970  0.020  1.090
 PEX  C3   H5   single  0.970  0.020  1.090
 PEX  O4   C4   single  1.327  0.020  1.327
 PEX  C4   O5   double  1.207  0.020  1.207
 PEX  C4   C5   single  1.503  0.020  1.503
 PEX  C5   C6   single  1.521  0.020  1.521
 PEX  C5   H6   single  0.970  0.020  1.090
 PEX  C5   H7   single  0.970  0.020  1.090
 PEX  C6   C7   single  1.523  0.020  1.523
 PEX  C6   H8   single  0.970  0.020  1.090
 PEX  C6   H9   single  0.970  0.020  1.090
 PEX  C7   C8   single  1.523  0.020  1.523
 PEX  C7   H10  single  0.970  0.020  1.090
 PEX  C7   H11  single  0.970  0.020  1.090
 PEX  C8   C9   single  1.523  0.020  1.523
 PEX  C8   H12  single  0.970  0.020  1.090
 PEX  C8   H13  single  0.970  0.020  1.090
 PEX  C9   C10  single  1.524  0.020  1.524
 PEX  C9   H14  single  0.970  0.020  1.090
 PEX  C9   H15  single  0.970  0.020  1.090
 PEX  C10  C11  single  1.523  0.020  1.523
 PEX  C10  H16  single  0.970  0.020  1.090
 PEX  C10  H17  single  0.970  0.020  1.090
 PEX  C11  C12  single  1.524  0.020  1.524
 PEX  C11  H18  single  0.970  0.020  1.090
 PEX  C11  H19  single  0.970  0.020  1.090
 PEX  C12  C13  single  1.522  0.020  1.522
 PEX  C12  H20  single  0.970  0.020  1.090
 PEX  C12  H21  single  0.970  0.020  1.090
 PEX  C13  H22  single  0.970  0.020  1.090
 PEX  C13  H23  single  0.970  0.020  1.090
 PEX  C13  H24  single  0.970  0.020  1.090
 PEX  O6   C14  single  1.331  0.020  1.331
 PEX  C14  O7   double  1.205  0.020  1.205
 PEX  C14  C15  single  1.504  0.020  1.504
 PEX  C15  C16  single  1.520  0.020  1.520
 PEX  C15  H25  single  0.970  0.020  1.090
 PEX  C15  H26  single  0.970  0.020  1.090
 PEX  C16  C17  single  1.523  0.020  1.523
 PEX  C16  H27  single  0.970  0.020  1.090
 PEX  C16  H28  single  0.970  0.020  1.090
 PEX  C17  C18  single  1.523  0.020  1.523
 PEX  C17  H29  single  0.970  0.020  1.090
 PEX  C17  H30  single  0.970  0.020  1.090
 PEX  C18  C19  single  1.523  0.020  1.523
 PEX  C18  H31  single  0.970  0.020  1.090
 PEX  C18  H32  single  0.970  0.020  1.090
 PEX  C19  C20  single  1.524  0.020  1.524
 PEX  C19  H33  single  0.970  0.020  1.090
 PEX  C19  H34  single  0.970  0.020  1.090
 PEX  C20  C21  single  1.523  0.020  1.523
 PEX  C20  H35  single  0.970  0.020  1.090
 PEX  C20  H36  single  0.970  0.020  1.090
 PEX  C21  C22  single  1.524  0.020  1.524
 PEX  C21  H37  single  0.970  0.020  1.090
 PEX  C21  H38  single  0.970  0.020  1.090
 PEX  C22  C23  single  1.522  0.020  1.522
 PEX  C22  H39  single  0.970  0.020  1.090
 PEX  C22  H40  single  0.970  0.020  1.090
 PEX  C23  H41  single  0.970  0.020  1.090
 PEX  C23  H42  single  0.970  0.020  1.090
 PEX  C23  H43  single  0.970  0.020  1.090
 PEX  O8   C24  single  1.416  0.020  1.416
 PEX  C24  C25  single  1.512  0.020  1.512
 PEX  C24  H44  single  0.970  0.020  1.090
 PEX  C24  H45  single  0.970  0.020  1.090
 PEX  C25  N1   single  1.452  0.020  1.452
 PEX  C25  H46  single  0.970  0.020  1.090
 PEX  C25  H47  single  0.970  0.020  1.090
 PEX  N1   H48  single  0.890  0.020  1.040
 PEX  N1   H49  single  0.890  0.020  1.040

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
 PEX  O8   P1   O3    93.74  3.000
 PEX  O8   P1   O2   111.15  3.000
 PEX  O3   P1   O2   110.78  3.000
 PEX  O8   P1   O1   110.02  3.000
 PEX  O3   P1   O1   109.48  3.000
 PEX  O2   P1   O1   118.82  3.000
 PEX  C1   O3   P1   117.23  3.000
 PEX  H2   C1   H1   106.20  3.000
 PEX  H2   C1   C2   109.15  3.000
 PEX  H1   C1   C2   106.39  3.000
 PEX  H2   C1   O3   108.80  3.000
 PEX  H1   C1   O3   112.75  3.000
 PEX  C2   C1   O3   113.27  3.000
 PEX  H3   C2   O6   110.09  3.000
 PEX  H3   C2   C3   106.31  3.000
 PEX  O6   C2   C3   107.39  3.000
 PEX  H3   C2   C1   106.24  3.000
 PEX  O6   C2   C1   111.58  3.000
 PEX  C3   C2   C1   115.06  3.000
 PEX  H5   C3   H4   108.13  3.000
 PEX  H5   C3   O4   109.71  3.000
 PEX  H4   C3   O4   111.11  3.000
 PEX  H5   C3   C2   109.85  3.000
 PEX  H4   C3   C2   108.42  3.000
 PEX  O4   C3   C2   109.59  3.000
 PEX  C4   O4   C3   117.56  3.000
 PEX  C5   C4   O5   125.15  3.000
 PEX  C5   C4   O4   111.53  3.000
 PEX  O5   C4   O4   123.28  3.000
 PEX  H7   C5   H6   105.81  3.000
 PEX  H7   C5   C6   110.42  3.000
 PEX  H6   C5   C6   110.31  3.000
 PEX  H7   C5   C4   108.42  3.000
 PEX  H6   C5   C4   108.19  3.000
 PEX  C6   C5   C4   113.38  3.000
 PEX  H9   C6   H8   106.31  3.000
 PEX  H9   C6   C7   109.22  3.000
 PEX  H8   C6   C7   109.41  3.000
 PEX  H9   C6   C5   109.99  3.000
 PEX  H8   C6   C5   109.57  3.000
 PEX  C7   C6   C5   112.16  3.000
 PEX  H11  C7   H10  106.05  3.000
 PEX  H11  C7   C8   109.79  3.000
 PEX  H10  C7   C8   109.33  3.000
 PEX  H11  C7   C6   109.30  3.000
 PEX  H10  C7   C6   109.42  3.000
 PEX  C8   C7   C6   112.73  3.000
 PEX  H13  C8   H12  106.00  3.000
 PEX  H13  C8   C9   109.32  3.000
 PEX  H12  C8   C9   109.32  3.000
 PEX  H13  C8   C7   109.26  3.000
 PEX  H12  C8   C7   109.25  3.000
 PEX  C9   C8   C7   113.43  3.000
 PEX  H15  C9   H14  106.07  3.000
 PEX  H15  C9   C10  109.32  3.000
 PEX  H14  C9   C10  109.32  3.000
 PEX  H15  C9   C8   109.37  3.000
 PEX  H14  C9   C8   109.42  3.000
 PEX  C10  C9   C8   113.10  3.000
 PEX  H17  C10  H16  106.01  3.000
 PEX  H17  C10  C11  109.31  3.000
 PEX  H16  C10  C11  109.37  3.000
 PEX  H17  C10  C9   109.21  3.000
 PEX  H16  C10  C9   109.26  3.000
 PEX  C11  C10  C9   113.42  3.000
 PEX  H19  C11  H18  106.02  3.000
 PEX  H19  C11  C12  109.19  3.000
 PEX  H18  C11  C12  109.28  3.000
 PEX  H19  C11  C10  109.44  3.000
 PEX  H18  C11  C10  109.39  3.000
 PEX  C12  C11  C10  113.27  3.000
 PEX  H21  C12  H20  106.02  3.000
 PEX  H21  C12  C13  109.49  3.000
 PEX  H20  C12  C13  109.73  3.000
 PEX  H21  C12  C11  109.27  3.000
 PEX  H20  C12  C11  109.22  3.000
 PEX  C13  C12  C11  112.89  3.000
 PEX  H24  C13  H23  107.55  3.000
 PEX  H24  C13  H22  107.59  3.000
 PEX  H23  C13  H22  107.51  3.000
 PEX  H24  C13  C12  111.67  3.000
 PEX  H23  C13  C12  111.04  3.000
 PEX  H22  C13  C12  111.28  3.000
 PEX  C14  O6   C2   119.15  3.000
 PEX  C15  C14  O7   125.10  3.000
 PEX  C15  C14  O6   111.25  3.000
 PEX  O7   C14  O6   123.65  3.000
 PEX  H26  C15  H25  105.48  3.000
 PEX  H26  C15  C16  110.44  3.000
 PEX  H25  C15  C16  110.59  3.000
 PEX  H26  C15  C14  107.71  3.000
 PEX  H25  C15  C14  108.53  3.000
 PEX  C16  C15  C14  113.72  3.000
 PEX  H28  C16  H27  106.50  3.000
 PEX  H28  C16  C17  109.23  3.000
 PEX  H27  C16  C17  109.50  3.000
 PEX  H28  C16  C15  109.69  3.000
 PEX  H27  C16  C15  109.95  3.000
 PEX  C17  C16  C15  111.81  3.000
 PEX  H30  C17  H29  106.08  3.000
 PEX  H30  C17  C18  109.49  3.000
 PEX  H29  C17  C18  109.25  3.000
 PEX  H30  C17  C16  109.52  3.000
 PEX  H29  C17  C16  109.36  3.000
 PEX  C18  C17  C16  112.91  3.000
 PEX  H32  C18  H31  106.08  3.000
 PEX  H32  C18  C19  109.25  3.000
 PEX  H31  C18  C19  109.44  3.000
 PEX  H32  C18  C17  109.29  3.000
 PEX  H31  C18  C17  109.39  3.000
 PEX  C19  C18  C17  113.15  3.000
 PEX  H34  C19  H33  106.03  3.000
 PEX  H34  C19  C20  109.40  3.000
 PEX  H33  C19  C20  109.26  3.000
 PEX  H34  C19  C18  109.36  3.000
 PEX  H33  C19  C18  109.24  3.000
 PEX  C20  C19  C18  113.29  3.000
 PEX  H36  C20  H35  106.03  3.000
 PEX  H36  C20  C21  109.25  3.000
 PEX  H35  C20  C21  109.38  3.000
 PEX  H36  C20  C19  109.33  3.000
 PEX  H35  C20  C19  109.32  3.000
 PEX  C21  C20  C19  113.26  3.000
 PEX  H38  C21  H37  106.00  3.000
 PEX  H38  C21  C22  109.30  3.000
 PEX  H37  C21  C22  109.24  3.000
 PEX  H38  C21  C20  109.37  3.000
 PEX  H37  C21  C20  109.31  3.000
 PEX  C22  C21  C20  113.35  3.000
 PEX  H40  C22  H39  106.04  3.000
 PEX  H40  C22  C23  109.47  3.000
 PEX  H39  C22  C23  109.58  3.000
 PEX  H40  C22  C21  109.29  3.000
 PEX  H39  C22  C21  109.27  3.000
 PEX  C23  C22  C21  112.95  3.000
 PEX  H43  C23  H42  107.59  3.000
 PEX  H43  C23  H41  107.45  3.000
 PEX  H42  C23  H41  107.64  3.000
 PEX  H43  C23  C22  111.15  3.000
 PEX  H42  C23  C22  111.56  3.000
 PEX  H41  C23  C22  111.24  3.000
 PEX  C24  O8   P1   116.45  3.000
 PEX  H45  C24  H44  106.95  3.000
 PEX  H45  C24  C25  108.51  3.000
 PEX  H44  C24  C25  109.03  3.000
 PEX  H45  C24  O8   110.56  3.000
 PEX  H44  C24  O8   111.03  3.000
 PEX  C25  C24  O8   110.64  3.000
 PEX  H47  C25  H46  106.15  3.000
 PEX  H47  C25  N1   108.75  3.000
 PEX  H46  C25  N1   113.81  3.000
 PEX  H47  C25  C24  109.35  3.000
 PEX  H46  C25  C24  106.27  3.000
 PEX  N1   C25  C24  112.27  3.000
 PEX  H49  N1   H48  105.81  3.000
 PEX  H49  N1   C25  109.45  3.000
 PEX  H48  N1   C25  109.50  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
 PEX  Var_01  C2   C1   O3   P1    115.90  30.0  3
 PEX  Var_02  C25  C24  O8   P1   -168.85  30.0  3
 PEX  Var_03  O8   P1   O3   C1   -177.05  30.0  1
 PEX  Var_04  O7   C14  O6   C2     -0.94  30.0  3
 PEX  Var_05  O5   C4   O4   C3     -6.36  30.0  3
 PEX  Var_06  C6   C5   C4   O4    173.50  30.0  3
 PEX  Var_07  C7   C6   C5   C4   -174.63  30.0  3
 PEX  Var_08  C8   C7   C6   C5   -177.51  30.0  3
 PEX  Var_09  C9   C8   C7   C6    179.78  30.0  3
 PEX  Var_10  C10  C9   C8   C7    179.67  30.0  3
 PEX  Var_11  C11  C10  C9   C8   -179.92  30.0  3
 PEX  Var_12  C12  C11  C10  C9   -179.89  30.0  3
 PEX  Var_13  C13  C12  C11  C10  -179.67  30.0  3
 PEX  Var_14  C16  C15  C14  O6   -171.00  30.0  3
 PEX  Var_15  C17  C16  C15  C14   178.64  30.0  3
 PEX  Var_16  C18  C17  C16  C15  -178.16  30.0  3
 PEX  Var_17  C19  C18  C17  C16   179.24  30.0  3
 PEX  Var_18  C20  C19  C18  C17  -179.05  30.0  3
 PEX  Var_19  C21  C20  C19  C18   179.45  30.0  3
 PEX  Var_20  C22  C21  C20  C19  -179.88  30.0  3
 PEX  Var_21  C23  C22  C21  C20   179.61  30.0  3
 PEX  Var_22  N1   C25  C24  O8     65.33  30.0  3
 PEX  Var_23  H4   C3   O4   C4    -42.97  30.0  1
 PEX  Var_24  H22  C13  C12  C11   -59.38  30.0  3
 PEX  Var_25  H41  C23  C22  C21    58.96  30.0  3
 PEX  Var_26  H48  N1   C25  C24    63.40  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
 PEX  chir_01  C2  C1  C3  O6  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
 PEX  plan-1  O4   0.020
 PEX  plan-1  C4   0.020
 PEX  plan-1  O5   0.020
 PEX  plan-1  C5   0.020
 PEX  plan-2  O6   0.020
 PEX  plan-2  C14  0.020
 PEX  plan-2  O7   0.020
 PEX  plan-2  C15  0.020

