# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 17:16:53 2020
#   Inital geometry file: a 277 line input string
#   Ligand name: (19S,22S,25R)-25-amino-22-hydroxy-16,22,26-trioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@@H](N)C=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
#
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
 P50  P50  '(19S,22S,25R)-25-amino-22-hydroxy-16,22,26-trioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate'  ligand  126  51  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P50
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
 P50  O47  O  O      0  -0.451    3.5042  -5.9936   0.1917
 P50  C38  C  C      0   0.610    2.9895  -4.9674   0.5586
 P50  C39  C  CH2    0  -0.584    3.7247  -3.7530   1.0558
 P50  C40  C  CH2    0  -0.418    5.2331  -3.8199   0.8802
 P50  C41  C  CH2    0  -0.415    5.9094  -2.5699   1.4292
 P50  C42  C  CH2    0  -0.413    7.4196  -2.5615   1.2294
 P50  C43  C  CH2    0  -0.413    8.0808  -1.3164   1.8071
 P50  C44  C  CH2    0  -0.412    9.5785  -1.2422   1.5377
 P50  C45  C  CH2    0  -0.489   10.2204   0.0102   2.1386
 P50  C46  C  C1     0  -0.215   11.6836   0.1033   1.8367
 P50  C48  C  C1     0  -0.212   12.2908   0.9929   1.0514
 P50  C49  C  CH2    0  -0.490   11.6598   2.1352   0.3186
 P50  C50  C  CH2    0  -0.412   12.1453   3.4949   0.8237
 P50  C51  C  CH2    0  -0.413   11.4909   4.6596   0.0923
 P50  C52  C  CH2    0  -0.412   11.9671   6.0228   0.5772
 P50  C53  C  CH2    0  -0.412   11.2785   7.1834  -0.1296
 P50  C54  C  CH2    0  -0.406   11.7520   8.5499   0.3490
 P50  C55  C  CH2    0  -0.420   11.0530   9.7089  -0.3507
 P50  C56  C  CH3    0  -0.662   11.5334  11.0703   0.1326
 P50  O37  O  O2     0  -0.467    1.6738  -4.7711   0.5890
 P50  C2   C  CH1    0  -0.043    0.7911  -5.8345   0.2132
 P50  C3   C  CH2    0  -0.182    0.6188  -5.9135  -1.2942
 P50  O16  O  O2     0  -0.606    0.1505  -4.6951  -1.8203
 P50  P12  P  P      0   1.373   -1.0997  -4.6576  -2.8734
 P50  O13  O  OP    -1  -0.806   -0.8895  -5.6472  -3.9810
 P50  O15  O  O      0  -0.781   -1.3284  -3.2111  -3.1674
 P50  OG   O  O2     0  -0.611   -2.2685  -5.2425  -1.8712
 P50  CB   C  CH2    0  -0.135   -3.4245  -5.8296  -2.4166
 P50  CA   C  CH1    0  -0.248   -4.6729  -5.2765  -1.7308
 P50  N    N  NH2    0  -0.756   -4.8846  -3.8872  -2.0399
 P50  C    C  C1     0   0.170   -5.8342  -6.1948  -2.0394
 P50  O    O  O      0  -0.373   -6.8762  -5.8375  -2.5281
 P50  C1   C  CH2    0  -0.191   -0.4892  -5.6350   0.9937
 P50  O19  O  O2     0  -0.447   -1.0145  -4.3408   0.7282
 P50  C17  C  C      0   0.623   -2.2979  -4.1226   0.9819
 P50  O18  O  O      0  -0.471   -2.9986  -4.9172   1.5638
 P50  C20  C  CH2    0  -0.597   -2.7527  -2.7960   0.4471
 P50  C21  C  CH2    0  -0.416   -4.0826  -2.3333   1.0168
 P50  C22  C  CH2    0  -0.417   -4.5622  -1.0414   0.3687
 P50  C23  C  CH2    0  -0.412   -5.8876  -0.5520   0.9366
 P50  C24  C  CH2    0  -0.411   -6.3855   0.7363   0.2934
 P50  C25  C  CH2    0  -0.411   -7.6942   1.2373   0.8913
 P50  C26  C  CH2    0  -0.412   -8.1995   2.5261   0.2544
 P50  C27  C  CH2    0  -0.411   -9.4962   3.0333   0.8733
 P50  C28  C  CH2    0  -0.412  -10.0054   4.3240   0.2434
 P50  C29  C  CH2    0  -0.411  -11.2943   4.8340   0.8764
 P50  C30  C  CH2    0  -0.411  -11.8055   6.1271   0.2533
 P50  C31  C  CH2    0  -0.411  -13.0890   6.6382   0.8967
 P50  C32  C  CH2    0  -0.406  -13.6013   7.9344   0.2812
 P50  C33  C  CH2    0  -0.419  -14.8795   8.4470   0.9343
 P50  C34  C  CH3    0  -0.662  -15.3849   9.7454   0.3202
 P50  H1   H  HCH2   0   0.270    3.3196  -2.8700   0.5528
 P50  H2   H  HCH2   0   0.276    3.4710  -3.6254   2.1142
 P50  H3   H  HCH2   0   0.225    5.6320  -4.7028   1.3862
 P50  H4   H  HCH2   0   0.224    5.4780  -3.9330  -0.1799
 P50  H5   H  HCH2   0   0.212    5.4792  -1.6837   0.9498
 P50  H6   H  HCH2   0   0.212    5.6831  -2.4748   2.4971
 P50  H7   H  HCH2   0   0.210    7.8566  -3.4544   1.6894
 P50  H8   H  HCH2   0   0.209    7.6431  -2.6305   0.1591
 P50  H9   H  HCH2   0   0.209    7.5984  -0.4258   1.3892
 P50  H10  H  HCH2   0   0.210    7.9014  -1.2790   2.8872
 P50  H11  H  HCH2   0   0.213   10.0716  -2.1349   1.9369
 P50  H12  H  HCH2   0   0.215    9.7552  -1.2520   0.4576
 P50  H13  H  HCH2   0   0.227    9.6884   0.8927   1.7765
 P50  H14  H  HCH2   0   0.227   10.0779  -0.0094   3.2246
 P50  H15  H  H      0   0.226   12.3007  -0.6627   2.3000
 P50  H16  H  H      0   0.226   13.3682   0.9057   0.9317
 P50  H17  H  HCH2   0   0.228   11.8971   2.0524  -0.7479
 P50  H18  H  HCH2   0   0.228   10.5706   2.0934   0.3905
 P50  H19  H  HCH2   0   0.215   11.9391   3.5748   1.8958
 P50  H20  H  HCH2   0   0.213   13.2336   3.5580   0.7172
 P50  H21  H  HCH2   0   0.209   11.6821   4.5684  -0.9827
 P50  H22  H  HCH2   0   0.208   10.4037   4.5926   0.2116
 P50  H23  H  HCH2   0   0.207   11.7971   6.1041   1.6566
 P50  H24  H  HCH2   0   0.207   13.0508   6.1014   0.4358
 P50  H25  H  HCH2   0   0.206   11.4433   7.1000  -1.2097
 P50  H26  H  HCH2   0   0.206   10.1954   7.1035   0.0166
 P50  H27  H  HCH2   0   0.206   11.5934   8.6312   1.4303
 P50  H28  H  HCH2   0   0.206   12.8339   8.6337   0.1964
 P50  H29  H  HCH2   0   0.210   11.2102   9.6264  -1.4307
 P50  H30  H  HCH2   0   0.210    9.9727   9.6248  -0.1960
 P50  H31  H  HCH3   0   0.216   11.3586  11.1923   1.2032
 P50  H32  H  HCH3   0   0.215   12.6042  11.1939  -0.0401
 P50  H33  H  HCH3   0   0.225   11.0199  11.8839  -0.3809
 P50  H34  H  HCH1   0   0.264    1.1996  -6.7975   0.5369
 P50  H35  H  HCH2   0   0.236    1.5787  -6.1671  -1.7534
 P50  H36  H  HCH2   0   0.225   -0.0557  -6.7518  -1.4967
 P50  H38  H  HCH2   0   0.214   -3.5104  -5.6606  -3.4957
 P50  H39  H  HCH2   0   0.218   -3.3806  -6.9149  -2.2737
 P50  H40  H  HCH1   0   0.271   -4.5150  -5.3830  -0.6487
 P50  H41  H  HNH2   0   0.342   -5.1199  -3.7756  -3.0187
 P50  H42  H  HNH2   0   0.351   -5.6690  -3.5251  -1.5142
 P50  H44  H  H      0   0.186   -5.6713  -7.2538  -1.7642
 P50  H45  H  HCH2   0   0.244   -1.1964  -6.4152   0.7068
 P50  H46  H  HCH2   0   0.250   -0.2908  -5.7430   2.0637
 P50  H47  H  HCH2   0   0.252   -1.9732  -2.0482   0.6182
 P50  H48  H  HCH2   0   0.307   -2.8356  -2.9140  -0.6390
 P50  H49  H  HCH2   0   0.216   -4.8382  -3.1094   0.8696
 P50  H50  H  HCH2   0   0.218   -3.9976  -2.1892   2.0984
 P50  H51  H  HCH2   0   0.209   -3.8025  -0.2615   0.4929
 P50  H52  H  HCH2   0   0.211   -4.6609  -1.2018  -0.7101
 P50  H53  H  HCH2   0   0.207   -6.6452  -1.3349   0.8157
 P50  H54  H  HCH2   0   0.206   -5.7828  -0.3988   2.0165
 P50  H55  H  HCH2   0   0.206   -5.6192   1.5130   0.3956
 P50  H56  H  HCH2   0   0.206   -6.5135   0.5788  -0.7832
 P50  H57  H  HCH2   0   0.206   -8.4600   0.4595   0.7934
 P50  H58  H  HCH2   0   0.205   -7.5612   1.3947   1.9674
 P50  H59  H  HCH2   0   0.206   -7.4289   3.3003   0.3413
 P50  H60  H  HCH2   0   0.206   -8.3472   2.3669  -0.8195
 P50  H61  H  HCH2   0   0.206  -10.2669   2.2589   0.7876
 P50  H62  H  HCH2   0   0.205   -9.3457   3.1906   1.9471
 P50  H63  H  HCH2   0   0.206   -9.2320   5.0963   0.3225
 P50  H64  H  HCH2   0   0.206  -10.1652   4.1661  -0.8290
 P50  H65  H  HCH2   0   0.206  -12.0680   4.0620   0.7969
 P50  H66  H  HCH2   0   0.205  -11.1328   4.9891   1.9490
 P50  H67  H  HCH2   0   0.206  -11.0300   6.8977   0.3286
 P50  H68  H  HCH2   0   0.206  -11.9734   5.9719  -0.8182
 P50  H69  H  HCH2   0   0.206  -13.8649   5.8682   0.8199
 P50  H70  H  HCH2   0   0.205  -12.9200   6.7895   1.9686
 P50  H71  H  HCH2   0   0.205  -12.8240   8.7036   0.3540
 P50  H72  H  HCH2   0   0.205  -13.7769   7.7839  -0.7898
 P50  H73  H  HCH2   0   0.210  -15.6562   7.6794   0.8606
 P50  H74  H  HCH2   0   0.209  -14.7029   8.5950   2.0043
 P50  H75  H  HCH3   0   0.215  -14.6358  10.5357   0.3979
 P50  H76  H  HCH3   0   0.215  -15.6198   9.6186  -0.7383
 P50  H77  H  HCH3   0   0.225  -16.2888  10.0977   0.8185

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
 P50  C56  C55  single  1.522  0.020  1.522
 P50  C55  C54  single  1.524  0.020  1.524
 P50  C54  C53  single  1.523  0.020  1.523
 P50  C53  C52  single  1.523  0.020  1.523
 P50  C52  C51  single  1.523  0.020  1.523
 P50  C51  C50  single  1.523  0.020  1.523
 P50  C50  C49  single  1.530  0.020  1.530
 P50  N    CA   single  1.439  0.020  1.439
 P50  C49  C48  single  1.497  0.020  1.497
 P50  C48  C46  double  1.333  0.020  1.333
 P50  C    CA   single  1.512  0.020  1.512
 P50  C    O    double  1.205  0.020  1.205
 P50  CA   CB   single  1.528  0.020  1.528
 P50  C46  C45  single  1.497  0.020  1.497
 P50  O15  P12  deloc   1.494  0.020  1.494
 P50  CB   OG   single  1.407  0.020  1.407
 P50  C45  C44  single  1.530  0.020  1.530
 P50  OG   P12  single  1.647  0.020  1.647
 P50  P12  O16  single  1.635  0.020  1.635
 P50  P12  O13  deloc   1.500  0.020  1.500
 P50  O16  C3   single  1.407  0.020  1.407
 P50  C44  C43  single  1.524  0.020  1.524
 P50  C43  C42  single  1.524  0.020  1.524
 P50  C3   C2   single  1.519  0.020  1.519
 P50  C39  C38  single  1.504  0.020  1.504
 P50  C39  C40  single  1.520  0.020  1.520
 P50  O37  C2   single  1.432  0.020  1.432
 P50  O37  C38  single  1.331  0.020  1.331
 P50  C42  C41  single  1.523  0.020  1.523
 P50  C2   C1   single  1.513  0.020  1.513
 P50  C38  O47  double  1.205  0.020  1.205
 P50  C41  C40  single  1.524  0.020  1.524
 P50  C1   O19  single  1.422  0.020  1.422
 P50  O19  C17  single  1.326  0.020  1.326
 P50  C34  C33  single  1.523  0.020  1.523
 P50  C17  O18  double  1.209  0.020  1.209
 P50  C17  C20  single  1.501  0.020  1.501
 P50  C20  C21  single  1.519  0.020  1.519
 P50  C33  C32  single  1.524  0.020  1.524
 P50  C32  C31  single  1.524  0.020  1.524
 P50  C29  C28  single  1.524  0.020  1.524
 P50  C29  C30  single  1.524  0.020  1.524
 P50  C27  C28  single  1.524  0.020  1.524
 P50  C27  C26  single  1.524  0.020  1.524
 P50  C21  C22  single  1.523  0.020  1.523
 P50  C30  C31  single  1.524  0.020  1.524
 P50  C22  C23  single  1.523  0.020  1.523
 P50  C26  C25  single  1.524  0.020  1.524
 P50  C24  C23  single  1.524  0.020  1.524
 P50  C24  C25  single  1.524  0.020  1.524
 P50  C39  H1   single  0.970  0.020  1.090
 P50  C39  H2   single  0.970  0.020  1.090
 P50  C40  H3   single  0.970  0.020  1.090
 P50  C40  H4   single  0.970  0.020  1.090
 P50  C41  H5   single  0.970  0.020  1.090
 P50  C41  H6   single  0.970  0.020  1.090
 P50  C42  H7   single  0.970  0.020  1.090
 P50  C42  H8   single  0.970  0.020  1.090
 P50  C43  H9   single  0.970  0.020  1.090
 P50  C43  H10  single  0.970  0.020  1.090
 P50  C44  H11  single  0.970  0.020  1.090
 P50  C44  H12  single  0.970  0.020  1.090
 P50  C45  H13  single  0.970  0.020  1.090
 P50  C45  H14  single  0.970  0.020  1.090
 P50  C46  H15  single  0.930  0.020  1.080
 P50  C48  H16  single  0.930  0.020  1.080
 P50  C49  H17  single  0.970  0.020  1.090
 P50  C49  H18  single  0.970  0.020  1.090
 P50  C50  H19  single  0.970  0.020  1.090
 P50  C50  H20  single  0.970  0.020  1.090
 P50  C51  H21  single  0.970  0.020  1.090
 P50  C51  H22  single  0.970  0.020  1.090
 P50  C52  H23  single  0.970  0.020  1.090
 P50  C52  H24  single  0.970  0.020  1.090
 P50  C53  H25  single  0.970  0.020  1.090
 P50  C53  H26  single  0.970  0.020  1.090
 P50  C54  H27  single  0.970  0.020  1.090
 P50  C54  H28  single  0.970  0.020  1.090
 P50  C55  H29  single  0.970  0.020  1.090
 P50  C55  H30  single  0.970  0.020  1.090
 P50  C56  H31  single  0.970  0.020  1.090
 P50  C56  H32  single  0.970  0.020  1.090
 P50  C56  H33  single  0.970  0.020  1.090
 P50  C2   H34  single  0.970  0.020  1.090
 P50  C3   H35  single  0.970  0.020  1.090
 P50  C3   H36  single  0.970  0.020  1.090
 P50  CB   H38  single  0.970  0.020  1.090
 P50  CB   H39  single  0.970  0.020  1.090
 P50  CA   H40  single  0.970  0.020  1.090
 P50  N    H41  single  0.890  0.020  1.040
 P50  N    H42  single  0.890  0.020  1.040
 P50  C    H44  single  0.930  0.020  1.080
 P50  C1   H45  single  0.970  0.020  1.090
 P50  C1   H46  single  0.970  0.020  1.090
 P50  C20  H47  single  0.970  0.020  1.090
 P50  C20  H48  single  0.970  0.020  1.090
 P50  C21  H49  single  0.970  0.020  1.090
 P50  C21  H50  single  0.970  0.020  1.090
 P50  C22  H51  single  0.970  0.020  1.090
 P50  C22  H52  single  0.970  0.020  1.090
 P50  C23  H53  single  0.970  0.020  1.090
 P50  C23  H54  single  0.970  0.020  1.090
 P50  C24  H55  single  0.970  0.020  1.090
 P50  C24  H56  single  0.970  0.020  1.090
 P50  C25  H57  single  0.970  0.020  1.090
 P50  C25  H58  single  0.970  0.020  1.090
 P50  C26  H59  single  0.970  0.020  1.090
 P50  C26  H60  single  0.970  0.020  1.090
 P50  C27  H61  single  0.970  0.020  1.090
 P50  C27  H62  single  0.970  0.020  1.090
 P50  C28  H63  single  0.970  0.020  1.090
 P50  C28  H64  single  0.970  0.020  1.090
 P50  C29  H65  single  0.970  0.020  1.090
 P50  C29  H66  single  0.970  0.020  1.090
 P50  C30  H67  single  0.970  0.020  1.090
 P50  C30  H68  single  0.970  0.020  1.090
 P50  C31  H69  single  0.970  0.020  1.090
 P50  C31  H70  single  0.970  0.020  1.090
 P50  C32  H71  single  0.970  0.020  1.090
 P50  C32  H72  single  0.970  0.020  1.090
 P50  C33  H73  single  0.970  0.020  1.090
 P50  C33  H74  single  0.970  0.020  1.090
 P50  C34  H75  single  0.970  0.020  1.090
 P50  C34  H76  single  0.970  0.020  1.090
 P50  C34  H77  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
 P50  O37  C38  C39  110.90  3.000
 P50  O37  C38  O47  123.70  3.000
 P50  C39  C38  O47  125.40  3.000
 P50  H2   C39  H1   105.32  3.000
 P50  H2   C39  C40  110.27  3.000
 P50  H1   C39  C40  110.48  3.000
 P50  H2   C39  C38  107.46  3.000
 P50  H1   C39  C38  108.59  3.000
 P50  C40  C39  C38  114.29  3.000
 P50  H4   C40  H3   106.47  3.000
 P50  H4   C40  C41  109.55  3.000
 P50  H3   C40  C41  109.51  3.000
 P50  H4   C40  C39  109.79  3.000
 P50  H3   C40  C39  110.14  3.000
 P50  C41  C40  C39  111.27  3.000
 P50  H6   C41  H5   105.97  3.000
 P50  H6   C41  C42  109.40  3.000
 P50  H5   C41  C42  109.11  3.000
 P50  H6   C41  C40  109.31  3.000
 P50  H5   C41  C40  109.37  3.000
 P50  C42  C41  C40  113.41  3.000
 P50  H8   C42  H7   106.12  3.000
 P50  H8   C42  C43  109.47  3.000
 P50  H7   C42  C43  109.50  3.000
 P50  H8   C42  C41  109.27  3.000
 P50  H7   C42  C41  109.63  3.000
 P50  C43  C42  C41  112.64  3.000
 P50  H10  C43  H9   106.03  3.000
 P50  H10  C43  C44  109.49  3.000
 P50  H9   C43  C44  109.01  3.000
 P50  H10  C43  C42  109.31  3.000
 P50  H9   C43  C42  109.19  3.000
 P50  C44  C43  C42  113.54  3.000
 P50  H12  C44  H11  106.24  3.000
 P50  H12  C44  C45  109.09  3.000
 P50  H11  C44  C45  109.58  3.000
 P50  H12  C44  C43  109.43  3.000
 P50  H11  C44  C43  109.79  3.000
 P50  C45  C44  C43  112.51  3.000
 P50  H14  C45  H13  106.25  3.000
 P50  H14  C45  C46  109.16  3.000
 P50  H13  C45  C46  111.04  3.000
 P50  H14  C45  C44  108.66  3.000
 P50  H13  C45  C44  109.07  3.000
 P50  C46  C45  C44  112.44  3.000
 P50  H15  C46  C48  117.56  3.000
 P50  H15  C46  C45  115.15  3.000
 P50  C48  C46  C45  127.27  3.000
 P50  H16  C48  C49  115.15  3.000
 P50  H16  C48  C46  117.55  3.000
 P50  C49  C48  C46  127.28  3.000
 P50  H18  C49  H17  106.09  3.000
 P50  H18  C49  C50  109.19  3.000
 P50  H17  C49  C50  108.65  3.000
 P50  H18  C49  C48  111.04  3.000
 P50  H17  C49  C48  109.12  3.000
 P50  C50  C49  C48  112.52  3.000
 P50  H20  C50  H19  106.15  3.000
 P50  H20  C50  C51  109.64  3.000
 P50  H19  C50  C51  109.48  3.000
 P50  H20  C50  C49  109.55  3.000
 P50  H19  C50  C49  109.18  3.000
 P50  C51  C50  C49  112.63  3.000
 P50  H22  C51  H21  105.95  3.000
 P50  H22  C51  C52  109.28  3.000
 P50  H21  C51  C52  109.40  3.000
 P50  H22  C51  C50  109.11  3.000
 P50  H21  C51  C50  109.43  3.000
 P50  C52  C51  C50  113.40  3.000
 P50  H24  C52  H23  105.98  3.000
 P50  H24  C52  C53  109.43  3.000
 P50  H23  C52  C53  109.29  3.000
 P50  H24  C52  C51  109.41  3.000
 P50  H23  C52  C51  109.36  3.000
 P50  C53  C52  C51  113.13  3.000
 P50  H26  C53  H25  105.94  3.000
 P50  H26  C53  C54  109.31  3.000
 P50  H25  C53  C54  109.34  3.000
 P50  H26  C53  C52  109.23  3.000
 P50  H25  C53  C52  109.35  3.000
 P50  C54  C53  C52  113.40  3.000
 P50  H28  C54  H27  105.93  3.000
 P50  H28  C54  C55  109.32  3.000
 P50  H27  C54  C55  109.28  3.000
 P50  H28  C54  C53  109.37  3.000
 P50  H27  C54  C53  109.37  3.000
 P50  C55  C54  C53  113.30  3.000
 P50  H30  C55  H29  105.99  3.000
 P50  H30  C55  C56  109.59  3.000
 P50  H29  C55  C56  109.59  3.000
 P50  H30  C55  C54  109.23  3.000
 P50  H29  C55  C54  109.26  3.000
 P50  C56  C55  C54  112.94  3.000
 P50  H33  C56  H32  107.63  3.000
 P50  H33  C56  H31  107.63  3.000
 P50  H32  C56  H31  107.43  3.000
 P50  H33  C56  C55  111.66  3.000
 P50  H32  C56  C55  111.14  3.000
 P50  H31  C56  C55  111.15  3.000
 P50  C2   O37  C38  119.60  3.000
 P50  H34  C2   C1   106.22  3.000
 P50  H34  C2   C3   106.85  3.000
 P50  C1   C2   C3   115.01  3.000
 P50  H34  C2   O37  110.21  3.000
 P50  C1   C2   O37  106.76  3.000
 P50  C3   C2   O37  111.64  3.000
 P50  H36  C3   H35  106.59  3.000
 P50  H36  C3   O16  112.88  3.000
 P50  H35  C3   O16  109.62  3.000
 P50  H36  C3   C2   107.05  3.000
 P50  H35  C3   C2   109.21  3.000
 P50  O16  C3   C2   111.32  3.000
 P50  P12  O16  C3   121.00  3.000
 P50  OG   P12  O15  110.80  3.000
 P50  OG   P12  O13  108.33  3.000
 P50  O15  P12  O13  121.00  3.000
 P50  O13  P12  O16  110.69  3.000
 P50  OG   P12  O16   98.20  3.000
 P50  O15  P12  O16  105.43  3.000
 P50  CB   OG   P12  119.71  3.000
 P50  H39  CB   H38  106.52  3.000
 P50  H39  CB   CA   109.44  3.000
 P50  H38  CB   CA   108.79  3.000
 P50  H39  CB   OG   109.27  3.000
 P50  H38  CB   OG   112.45  3.000
 P50  CA   CB   OG   110.27  3.000
 P50  H40  CA   C    104.63  3.000
 P50  H40  CA   N    109.04  3.000
 P50  C    CA   N    115.43  3.000
 P50  H40  CA   CB   106.83  3.000
 P50  C    CA   CB   108.42  3.000
 P50  N    CA   CB   111.92  3.000
 P50  H42  N    H41  106.42  3.000
 P50  H42  N    CA   110.37  3.000
 P50  H41  N    CA   110.37  3.000
 P50  H44  C    O    120.80  3.000
 P50  H44  C    CA   114.67  3.000
 P50  O    C    CA   124.52  3.000
 P50  H46  C1   H45  107.70  3.000
 P50  H46  C1   O19  109.86  3.000
 P50  H45  C1   O19  111.23  3.000
 P50  H46  C1   C2   109.77  3.000
 P50  H45  C1   C2   108.57  3.000
 P50  O19  C1   C2   109.66  3.000
 P50  C17  O19  C1   118.14  3.000
 P50  C20  C17  O18  125.24  3.000
 P50  C20  C17  O19  111.74  3.000
 P50  O18  C17  O19  123.02  3.000
 P50  H48  C20  H47  106.42  3.000
 P50  H48  C20  C21  109.77  3.000
 P50  H47  C20  C21  110.92  3.000
 P50  H48  C20  C17  106.32  3.000
 P50  H47  C20  C17  109.43  3.000
 P50  C21  C20  C17  113.63  3.000
 P50  H50  C21  H49  106.27  3.000
 P50  H50  C21  C22  109.47  3.000
 P50  H49  C21  C22  109.11  3.000
 P50  H50  C21  C20  110.04  3.000
 P50  H49  C21  C20  109.78  3.000
 P50  C22  C21  C20  112.00  3.000
 P50  H52  C22  H51  106.16  3.000
 P50  H52  C22  C23  109.63  3.000
 P50  H51  C22  C23  109.41  3.000
 P50  H52  C22  C21  108.87  3.000
 P50  H51  C22  C21  109.71  3.000
 P50  C23  C22  C21  112.83  3.000
 P50  H54  C23  H53  105.95  3.000
 P50  H54  C23  C24  109.21  3.000
 P50  H53  C23  C24  109.36  3.000
 P50  H54  C23  C22  109.22  3.000
 P50  H53  C23  C22  109.33  3.000
 P50  C24  C23  C22  113.50  3.000
 P50  H56  C24  H55  105.98  3.000
 P50  H56  C24  C25  109.43  3.000
 P50  H55  C24  C25  109.33  3.000
 P50  H56  C24  C23  109.36  3.000
 P50  H55  C24  C23  109.35  3.000
 P50  C25  C24  C23  113.15  3.000
 P50  H58  C25  H57  105.93  3.000
 P50  H58  C25  C26  109.22  3.000
 P50  H57  C25  C26  109.34  3.000
 P50  H58  C25  C24  109.17  3.000
 P50  H57  C25  C24  109.38  3.000
 P50  C26  C25  C24  113.51  3.000
 P50  H60  C26  H59  105.97  3.000
 P50  H60  C26  C27  109.38  3.000
 P50  H59  C26  C27  109.33  3.000
 P50  H60  C26  C25  109.36  3.000
 P50  H59  C26  C25  109.34  3.000
 P50  C27  C26  C25  113.20  3.000
 P50  H62  C27  H61  105.94  3.000
 P50  H62  C27  C28  109.24  3.000
 P50  H61  C27  C28  109.34  3.000
 P50  H62  C27  C26  109.21  3.000
 P50  H61  C27  C26  109.36  3.000
 P50  C28  C27  C26  113.48  3.000
 P50  H64  C28  H63  105.97  3.000
 P50  H64  C28  C29  109.36  3.000
 P50  H63  C28  C29  109.33  3.000
 P50  H64  C28  C27  109.35  3.000
 P50  H63  C28  C27  109.35  3.000
 P50  C29  C28  C27  113.23  3.000
 P50  H66  C29  H65  105.95  3.000
 P50  H66  C29  C30  109.24  3.000
 P50  H65  C29  C30  109.35  3.000
 P50  H66  C29  C28  109.23  3.000
 P50  H65  C29  C28  109.35  3.000
 P50  C30  C29  C28  113.45  3.000
 P50  H68  C30  H67  105.98  3.000
 P50  H68  C30  C31  109.35  3.000
 P50  H67  C30  C31  109.34  3.000
 P50  H68  C30  C29  109.34  3.000
 P50  H67  C30  C29  109.34  3.000
 P50  C31  C30  C29  113.24  3.000
 P50  H70  C31  H69  105.95  3.000
 P50  H70  C31  C32  109.24  3.000
 P50  H69  C31  C32  109.35  3.000
 P50  H70  C31  C30  109.24  3.000
 P50  H69  C31  C30  109.34  3.000
 P50  C32  C31  C30  113.45  3.000
 P50  H72  C32  H71  105.96  3.000
 P50  H72  C32  C33  109.31  3.000
 P50  H71  C32  C33  109.29  3.000
 P50  H72  C32  C31  109.38  3.000
 P50  H71  C32  C31  109.38  3.000
 P50  C33  C32  C31  113.27  3.000
 P50  H74  C33  H73  105.97  3.000
 P50  H74  C33  C34  109.42  3.000
 P50  H73  C33  C34  109.59  3.000
 P50  H74  C33  C32  109.21  3.000
 P50  H73  C33  C32  109.29  3.000
 P50  C34  C33  C32  113.10  3.000
 P50  H77  C34  H76  107.59  3.000
 P50  H77  C34  H75  107.60  3.000
 P50  H76  C34  H75  107.50  3.000
 P50  H77  C34  C33  111.49  3.000
 P50  H76  C34  C33  111.32  3.000
 P50  H75  C34  C33  111.15  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
 P50  Var_01  C49  C48  C46  C45     2.04   0.0  2
 P50  Var_02  C40  C39  C38  O47     8.55  30.0  2
 P50  Var_03  C41  C40  C39  C38  -178.92  30.0  3
 P50  Var_04  C42  C41  C40  C39  -177.76  30.0  2
 P50  Var_05  C43  C42  C41  C40  -178.95  30.0  1
 P50  Var_06  C44  C43  C42  C41  -176.17  30.0  2
 P50  Var_07  C45  C44  C43  C42  -179.48  30.0  1
 P50  Var_08  C46  C45  C44  C43  -178.21  30.0  2
 P50  Var_09  C48  C46  C45  C44   111.94  30.0  1
 P50  Var_10  C50  C49  C48  C46   115.06  30.0  1
 P50  Var_11  C51  C50  C49  C48  -179.24  30.0  2
 P50  Var_12  C52  C51  C50  C49  -179.73  30.0  1
 P50  Var_13  C53  C52  C51  C50  -178.29  30.0  1
 P50  Var_14  C54  C53  C52  C51  -179.90  30.0  2
 P50  Var_15  C55  C54  C53  C52  -179.49  30.0  1
 P50  Var_16  C56  C55  C54  C53  -179.94  30.0  1
 P50  Var_17  O15  P12  O16  C3    178.30  30.0  1
 P50  Var_18  CA   CB   OG   P12  -132.71  30.0  1
 P50  Var_19  O18  C17  O19  C1      8.60  30.0  3
 P50  Var_20  C21  C20  C17  O19  -164.64  30.0  3
 P50  Var_21  C22  C21  C20  C17  -175.44  30.0  3
 P50  Var_22  C23  C22  C21  C20  -179.38  30.0  3
 P50  Var_23  C24  C23  C22  C21  -179.69  30.0  3
 P50  Var_24  C25  C24  C23  C22  -178.57  30.0  2
 P50  Var_25  C26  C25  C24  C23   179.97  30.0  3
 P50  Var_26  C27  C26  C25  C24  -179.03  30.0  1
 P50  Var_27  C28  C27  C26  C25   179.85  30.0  2
 P50  Var_28  C29  C28  C27  C26  -179.39  30.0  3
 P50  Var_29  C30  C29  C28  C27   179.81  30.0  2
 P50  Var_30  C31  C30  C29  C28  -179.58  30.0  3
 P50  Var_31  C32  C31  C30  C29   179.75  30.0  3
 P50  Var_32  C33  C32  C31  C30  -179.59  30.0  1
 P50  Var_33  C34  C33  C32  C31   179.77  30.0  1
 P50  Var_34  H31  C56  C55  C54   -59.77  30.0  3
 P50  Var_35  H35  C3   O16  P12   106.77  30.0  3
 P50  Var_36  H45  C1   O19  C17    39.98  30.0  2
 P50  Var_37  H75  C34  C33  C32   -58.90  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
 P50  chir_01  C2  C3  O37  C1  negativ
 P50  chir_03  CA  N   C    CB  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
 P50  plan-1  C45  0.020
 P50  plan-1  C46  0.020
 P50  plan-1  C48  0.020
 P50  plan-1  C49  0.020
 P50  plan-1  H15  0.020
 P50  plan-1  H16  0.020
 P50  plan-2  CA   0.020
 P50  plan-2  C    0.020
 P50  plan-2  O    0.020
 P50  plan-2  H44  0.020
 P50  plan-3  O47  0.020
 P50  plan-3  C38  0.020
 P50  plan-3  C39  0.020
 P50  plan-3  O37  0.020
 P50  plan-4  O19  0.020
 P50  plan-4  C17  0.020
 P50  plan-4  O18  0.020
 P50  plan-4  C20  0.020

