# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 12:43:26 2021
#   Inital geometry file: a 180 line input string
#   Ligand name: [(S)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCO[C@H](c1cccc2ccccc12)[P](O)(O)=O
#
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
 MF1  MF1  '[(S)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid'  ligand  81  34  .  2021-08-14  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MF1
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
 MF1  CAA  C  CH3   0  -0.668  -86.9697  35.1771  -40.4222
 MF1  CAB  C  CH2   0  -0.424  -87.2612  36.6145  -40.8357
 MF1  CAC  C  CH2   0  -0.416  -86.0792  37.3221  -41.4933
 MF1  CAD  C  CH2   0  -0.424  -84.8708  37.5088  -40.5829
 MF1  CAE  C  CH2   0  -0.415  -83.7268  38.2419  -41.2746
 MF1  CAF  C  CH2   0  -0.426  -82.5315  38.5433  -40.3760
 MF1  CAG  C  CH2   0  -0.431  -81.8617  37.3091  -39.7773
 MF1  CAH  C  CH2   0  -0.423  -80.5481  37.6277  -39.0631
 MF1  CAI  C  CH2   0  -0.416  -79.3760  37.8504  -40.0130
 MF1  CAJ  C  CH2   0  -0.412  -78.1447  38.4367  -39.3344
 MF1  CAK  C  CH2   0  -0.414  -76.9475  38.5509  -40.2692
 MF1  CAL  C  CH2   0  -0.409  -75.7402  39.2329  -39.6372
 MF1  CAM  C  CH2   0  -0.419  -74.5384  39.2825  -40.5719
 MF1  CAN  C  CH2   0  -0.421  -73.3177  39.9680  -39.9659
 MF1  CAO  C  CH2   0  -0.421  -72.1061  40.0005  -40.8972
 MF1  CAP  C  CH2   0  -0.421  -71.5334  38.6178  -41.1874
 MF1  CAQ  C  CH2   0  -0.458  -70.3680  38.6325  -42.1705
 MF1  CAR  C  CH2   0  -0.162  -69.7342  37.2675  -42.3492
 MF1  CAT  C  CH1   0  -0.321  -70.3662  35.0548  -43.0516
 MF1  CAU  C  CR6   0   0.113  -71.4485  34.3658  -43.8453
 MF1  CAV  C  CR16  0  -0.328  -71.0703  33.6735  -44.9666
 MF1  CAW  C  CR16  0  -0.245  -71.9996  32.9630  -45.7491
 MF1  CAX  C  CR16  0  -0.325  -73.3178  32.9531  -45.3963
 MF1  CAY  C  CR66  0   0.104  -73.7584  33.6568  -44.2513
 MF1  CAZ  C  CR16  0  -0.307  -75.1256  33.6430  -43.8866
 MF1  CBA  C  CR16  0  -0.261  -75.5657  34.3109  -42.7784
 MF1  CBB  C  CR16  0  -0.247  -74.6462  35.0263  -41.9883
 MF1  CBC  C  CR16  0  -0.373  -73.3174  35.0620  -42.3161
 MF1  CBD  C  CR66  0   0.112  -72.8227  34.3782  -43.4568
 MF1  OAS  O  O2    0  -0.475  -70.7395  36.3721  -42.7889
 MF1  PBE  P  P     0   1.339  -69.9460  34.0459  -41.5424
 MF1  H1   H  HCH3  0   0.227  -87.8683  34.6838  -40.0496
 MF1  H2   H  HCH3  0   0.214  -86.6013  34.5930  -41.2685
 MF1  H3   H  HCH3  0   0.220  -86.2198  35.1196  -39.6326
 MF1  H4   H  HCH2  0   0.209  -87.5871  37.1883  -39.9623
 MF1  H5   H  HCH2  0   0.219  -88.1046  36.6199  -41.5315
 MF1  H6   H  HCH2  0   0.214  -86.4071  38.3032  -41.8521
 MF1  H7   H  HCH2  0   0.205  -85.7752  36.7616  -42.3850
 MF1  H8   H  HCH2  0   0.220  -84.5219  36.5343  -40.2311
 MF1  H9   H  HCH2  0   0.203  -85.1727  38.0647  -39.6872
 MF1  H10  H  HCH2  0   0.213  -84.1056  39.1841  -41.6848
 MF1  H11  H  HCH2  0   0.206  -83.3935  37.6524  -42.1362
 MF1  H12  H  HCH2  0   0.219  -81.7995  39.1152  -40.9545
 MF1  H13  H  HCH2  0   0.207  -82.8482  39.2016  -39.5593
 MF1  H14  H  HCH2  0   0.223  -82.5473  36.8305  -39.0731
 MF1  H15  H  HCH2  0   0.205  -81.6781  36.5690  -40.5655
 MF1  H16  H  HCH2  0   0.218  -80.2967  36.8141  -38.3760
 MF1  H17  H  HCH2  0   0.205  -80.6869  38.5153  -38.4347
 MF1  H18  H  HCH2  0   0.210  -79.6756  38.5152  -40.8302
 MF1  H19  H  HCH2  0   0.208  -79.1145  36.8973  -40.4859
 MF1  H20  H  HCH2  0   0.207  -77.8695  37.8240  -38.4686
 MF1  H21  H  HCH2  0   0.207  -78.3941  39.4266  -38.9368
 MF1  H22  H  HCH2  0   0.207  -77.2401  39.1007  -41.1708
 MF1  H23  H  HCH2  0   0.205  -76.6606  37.5485  -40.6084
 MF1  H24  H  HCH2  0   0.206  -75.4617  38.7062  -38.7176
 MF1  H25  H  HCH2  0   0.207  -76.0150  40.2491  -39.3344
 MF1  H26  H  HCH2  0   0.207  -74.2836  38.2586  -40.8623
 MF1  H27  H  HCH2  0   0.207  -74.8168  39.7973  -41.4985
 MF1  H28  H  HCH2  0   0.217  -73.5877  40.9922  -39.6906
 MF1  H29  H  HCH2  0   0.206  -73.0448  39.4651  -39.0315
 MF1  H30  H  HCH2  0   0.218  -71.3253  40.6282  -40.4565
 MF1  H31  H  HCH2  0   0.206  -72.3907  40.4848  -41.8385
 MF1  H32  H  HCH2  0   0.225  -72.3216  37.9773  -41.5867
 MF1  H33  H  HCH2  0   0.207  -71.2113  38.1554  -40.2474
 MF1  H34  H  HCH2  0   0.226  -69.5850  39.3102  -41.8168
 MF1  H35  H  HCH2  0   0.223  -70.6994  39.0214  -43.1383
 MF1  H36  H  HCH2  0   0.211  -69.3035  36.9486  -41.3942
 MF1  H37  H  HCH2  0   0.221  -68.9156  37.3064  -43.0797
 MF1  H38  H  HCH1  0   0.286  -69.4472  35.0225  -43.6588
 MF1  H39  H  HCR6  0   0.260  -70.0281  33.6682  -45.2618
 MF1  H40  H  HCR6  0   0.261  -71.6606  32.4294  -46.6269
 MF1  H41  H  HCR6  0   0.258  -74.0427  32.4060  -45.9867
 MF1  H42  H  HCR6  0   0.257  -75.8209  33.0870  -44.5037
 MF1  H43  H  HCR6  0   0.259  -76.6132  34.2932  -42.5077
 MF1  H44  H  HCR6  0   0.259  -74.9935  35.5579  -41.1113
 MF1  H45  H  HCR6  0   0.273  -72.6513  35.6493  -41.7042
 MF1  H46  H  HOH1  0   0.497  -67.7805  34.2617  -41.7567
 MF1  H47  H  HOH1  0   0.498  -71.5008  34.2103  -40.0233
 MF1  OBF  O  OH1   0  -0.742  -68.4633  34.4956  -41.1141
 MF1  OBG  O  OH1   0  -0.738  -70.7091  34.6952  -40.2901
 MF1  OBH  O  O     0  -0.690  -70.1513  32.5950  -41.7616

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
 MF1  CAZ  CBA  aromatic  1.367  0.020  1.367
 MF1  CAZ  CAY  aromatic  1.415  0.020  1.415
 MF1  CBA  CBB  aromatic  1.408  0.020  1.408
 MF1  CAX  CAY  aromatic  1.414  0.020  1.414
 MF1  CAX  CAW  aromatic  1.365  0.020  1.365
 MF1  CAY  CBD  aromatic  1.424  0.020  1.424
 MF1  CBB  CBC  aromatic  1.369  0.020  1.369
 MF1  CAW  CAV  aromatic  1.407  0.020  1.407
 MF1  CBD  CBC  aromatic  1.419  0.020  1.419
 MF1  CBD  CAU  aromatic  1.428  0.020  1.428
 MF1  CAV  CAU  aromatic  1.371  0.020  1.371
 MF1  CAU  CAT  single    1.509  0.020  1.509
 MF1  OAS  CAT  single    1.394  0.020  1.394
 MF1  OAS  CAR  single    1.416  0.020  1.416
 MF1  CAT  PBE  single    1.863  0.020  1.863
 MF1  OBH  PBE  double    1.482  0.020  1.482
 MF1  CAM  CAL  single    1.523  0.020  1.523
 MF1  CAM  CAN  single    1.526  0.020  1.526
 MF1  CAK  CAL  single    1.524  0.020  1.524
 MF1  CAK  CAJ  single    1.523  0.020  1.523
 MF1  OBG  PBE  single    1.604  0.020  1.604
 MF1  PBE  OBF  single    1.608  0.020  1.608
 MF1  CAQ  CAR  single    1.516  0.020  1.516
 MF1  CAQ  CAP  single    1.525  0.020  1.525
 MF1  CAP  CAO  single    1.524  0.020  1.524
 MF1  CAI  CAJ  single    1.523  0.020  1.523
 MF1  CAI  CAH  single    1.525  0.020  1.525
 MF1  CAO  CAN  single    1.529  0.020  1.529
 MF1  CAE  CAF  single    1.526  0.020  1.526
 MF1  CAE  CAD  single    1.525  0.020  1.525
 MF1  CAF  CAG  single    1.527  0.020  1.527
 MF1  CAG  CAH  single    1.529  0.020  1.529
 MF1  CAC  CAD  single    1.525  0.020  1.525
 MF1  CAC  CAB  single    1.526  0.020  1.526
 MF1  CAA  CAB  single    1.524  0.020  1.524
 MF1  CAA  H1   single    0.970  0.020  1.090
 MF1  CAA  H2   single    0.970  0.020  1.090
 MF1  CAA  H3   single    0.970  0.020  1.090
 MF1  CAB  H4   single    0.970  0.020  1.090
 MF1  CAB  H5   single    0.970  0.020  1.090
 MF1  CAC  H6   single    0.970  0.020  1.090
 MF1  CAC  H7   single    0.970  0.020  1.090
 MF1  CAD  H8   single    0.970  0.020  1.090
 MF1  CAD  H9   single    0.970  0.020  1.090
 MF1  CAE  H10  single    0.970  0.020  1.090
 MF1  CAE  H11  single    0.970  0.020  1.090
 MF1  CAF  H12  single    0.970  0.020  1.090
 MF1  CAF  H13  single    0.970  0.020  1.090
 MF1  CAG  H14  single    0.970  0.020  1.090
 MF1  CAG  H15  single    0.970  0.020  1.090
 MF1  CAH  H16  single    0.970  0.020  1.090
 MF1  CAH  H17  single    0.970  0.020  1.090
 MF1  CAI  H18  single    0.970  0.020  1.090
 MF1  CAI  H19  single    0.970  0.020  1.090
 MF1  CAJ  H20  single    0.970  0.020  1.090
 MF1  CAJ  H21  single    0.970  0.020  1.090
 MF1  CAK  H22  single    0.970  0.020  1.090
 MF1  CAK  H23  single    0.970  0.020  1.090
 MF1  CAL  H24  single    0.970  0.020  1.090
 MF1  CAL  H25  single    0.970  0.020  1.090
 MF1  CAM  H26  single    0.970  0.020  1.090
 MF1  CAM  H27  single    0.970  0.020  1.090
 MF1  CAN  H28  single    0.970  0.020  1.090
 MF1  CAN  H29  single    0.970  0.020  1.090
 MF1  CAO  H30  single    0.970  0.020  1.090
 MF1  CAO  H31  single    0.970  0.020  1.090
 MF1  CAP  H32  single    0.970  0.020  1.090
 MF1  CAP  H33  single    0.970  0.020  1.090
 MF1  CAQ  H34  single    0.970  0.020  1.090
 MF1  CAQ  H35  single    0.970  0.020  1.090
 MF1  CAR  H36  single    0.970  0.020  1.090
 MF1  CAR  H37  single    0.970  0.020  1.090
 MF1  CAT  H38  single    0.970  0.020  1.090
 MF1  CAV  H39  single    0.930  0.020  1.080
 MF1  CAW  H40  single    0.930  0.020  1.080
 MF1  CAX  H41  single    0.930  0.020  1.080
 MF1  CAZ  H42  single    0.930  0.020  1.080
 MF1  CBA  H43  single    0.930  0.020  1.080
 MF1  CBB  H44  single    0.930  0.020  1.080
 MF1  CBC  H45  single    0.930  0.020  1.080
 MF1  OBF  H46  single    0.850  0.020  0.980
 MF1  OBG  H47  single    0.850  0.020  0.980

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
 MF1  H3   CAA  H2   107.50  3.000
 MF1  H3   CAA  H1   107.18  3.000
 MF1  H2   CAA  H1   107.50  3.000
 MF1  H3   CAA  CAB  112.20  3.000
 MF1  H2   CAA  CAB  111.02  3.000
 MF1  H1   CAA  CAB  111.21  3.000
 MF1  H5   CAB  H4   105.99  3.000
 MF1  H5   CAB  CAC  108.71  3.000
 MF1  H4   CAB  CAC  109.34  3.000
 MF1  H5   CAB  CAA  108.96  3.000
 MF1  H4   CAB  CAA  109.57  3.000
 MF1  CAC  CAB  CAA  113.96  3.000
 MF1  H7   CAC  H6   105.94  3.000
 MF1  H7   CAC  CAD  109.18  3.000
 MF1  H6   CAC  CAD  108.86  3.000
 MF1  H7   CAC  CAB  109.16  3.000
 MF1  H6   CAC  CAB  108.95  3.000
 MF1  CAD  CAC  CAB  114.41  3.000
 MF1  H9   CAD  H8   106.08  3.000
 MF1  H9   CAD  CAE  109.48  3.000
 MF1  H8   CAD  CAE  109.58  3.000
 MF1  H9   CAD  CAC  109.37  3.000
 MF1  H8   CAD  CAC  109.63  3.000
 MF1  CAE  CAD  CAC  112.50  3.000
 MF1  H11  CAE  H10  105.88  3.000
 MF1  H11  CAE  CAF  109.33  3.000
 MF1  H10  CAE  CAF  108.76  3.000
 MF1  H11  CAE  CAD  109.04  3.000
 MF1  H10  CAE  CAD  108.91  3.000
 MF1  CAF  CAE  CAD  114.56  3.000
 MF1  H13  CAF  H12  105.86  3.000
 MF1  H13  CAF  CAG  108.68  3.000
 MF1  H12  CAF  CAG  109.65  3.000
 MF1  H13  CAF  CAE  109.35  3.000
 MF1  H12  CAF  CAE  108.42  3.000
 MF1  CAG  CAF  CAE  114.53  3.000
 MF1  H15  CAG  H14  105.82  3.000
 MF1  H15  CAG  CAH  109.42  3.000
 MF1  H14  CAG  CAH  109.22  3.000
 MF1  H15  CAG  CAF  109.70  3.000
 MF1  H14  CAG  CAF  109.35  3.000
 MF1  CAH  CAG  CAF  113.07  3.000
 MF1  H17  CAH  H16  105.74  3.000
 MF1  H17  CAH  CAI  109.64  3.000
 MF1  H16  CAH  CAI  108.85  3.000
 MF1  H17  CAH  CAG  109.13  3.000
 MF1  H16  CAH  CAG  109.62  3.000
 MF1  CAI  CAH  CAG  113.57  3.000
 MF1  H19  CAI  H18  105.74  3.000
 MF1  H19  CAI  CAJ  109.52  3.000
 MF1  H18  CAI  CAJ  108.65  3.000
 MF1  H19  CAI  CAH  108.98  3.000
 MF1  H18  CAI  CAH  110.07  3.000
 MF1  CAJ  CAI  CAH  113.57  3.000
 MF1  H21  CAJ  H20  106.00  3.000
 MF1  H21  CAJ  CAK  109.50  3.000
 MF1  H20  CAJ  CAK  109.23  3.000
 MF1  H21  CAJ  CAI  109.00  3.000
 MF1  H20  CAJ  CAI  109.87  3.000
 MF1  CAK  CAJ  CAI  113.00  3.000
 MF1  H23  CAK  H22  105.90  3.000
 MF1  H23  CAK  CAL  109.27  3.000
 MF1  H22  CAK  CAL  109.16  3.000
 MF1  H23  CAK  CAJ  109.09  3.000
 MF1  H22  CAK  CAJ  109.43  3.000
 MF1  CAL  CAK  CAJ  113.69  3.000
 MF1  H25  CAL  H24  106.12  3.000
 MF1  H25  CAL  CAM  109.72  3.000
 MF1  H24  CAL  CAM  109.28  3.000
 MF1  H25  CAL  CAK  109.33  3.000
 MF1  H24  CAL  CAK  109.53  3.000
 MF1  CAM  CAL  CAK  112.65  3.000
 MF1  H27  CAM  H26  105.92  3.000
 MF1  H27  CAM  CAN  109.15  3.000
 MF1  H26  CAM  CAN  109.85  3.000
 MF1  H27  CAM  CAL  109.49  3.000
 MF1  H26  CAM  CAL  108.43  3.000
 MF1  CAN  CAM  CAL  113.71  3.000
 MF1  H29  CAN  H28  106.05  3.000
 MF1  H29  CAN  CAO  109.39  3.000
 MF1  H28  CAN  CAO  109.20  3.000
 MF1  H29  CAN  CAM  109.38  3.000
 MF1  H28  CAN  CAM  108.85  3.000
 MF1  CAO  CAN  CAM  113.69  3.000
 MF1  H31  CAO  H30  106.12  3.000
 MF1  H31  CAO  CAP  109.56  3.000
 MF1  H30  CAO  CAP  109.20  3.000
 MF1  H31  CAO  CAN  109.07  3.000
 MF1  H30  CAO  CAN  109.41  3.000
 MF1  CAP  CAO  CAN  113.23  3.000
 MF1  H33  CAP  H32  106.17  3.000
 MF1  H33  CAP  CAQ  109.42  3.000
 MF1  H32  CAP  CAQ  108.77  3.000
 MF1  H33  CAP  CAO  109.26  3.000
 MF1  H32  CAP  CAO  109.31  3.000
 MF1  CAQ  CAP  CAO  113.64  3.000
 MF1  H35  CAQ  H34  106.41  3.000
 MF1  H35  CAQ  CAR  110.02  3.000
 MF1  H34  CAQ  CAR  107.26  3.000
 MF1  H35  CAQ  CAP  110.01  3.000
 MF1  H34  CAQ  CAP  110.15  3.000
 MF1  CAR  CAQ  CAP  112.76  3.000
 MF1  H37  CAR  H36  107.30  3.000
 MF1  H37  CAR  OAS  110.18  3.000
 MF1  H36  CAR  OAS  111.46  3.000
 MF1  H37  CAR  CAQ  111.00  3.000
 MF1  H36  CAR  CAQ  108.90  3.000
 MF1  OAS  CAR  CAQ  108.01  3.000
 MF1  H38  CAT  PBE  104.03  3.000
 MF1  H38  CAT  OAS  110.78  3.000
 MF1  PBE  CAT  OAS  114.80  3.000
 MF1  H38  CAT  CAU  107.16  3.000
 MF1  PBE  CAT  CAU  109.91  3.000
 MF1  OAS  CAT  CAU  109.79  3.000
 MF1  CBD  CAU  CAV  119.49  3.000
 MF1  CAV  CAU  CAT  117.58  3.000
 MF1  CBD  CAU  CAT  122.91  3.000
 MF1  H39  CAV  CAW  118.77  3.000
 MF1  H39  CAV  CAU  119.39  3.000
 MF1  CAW  CAV  CAU  121.84  3.000
 MF1  H40  CAW  CAX  120.59  3.000
 MF1  H40  CAW  CAV  119.56  3.000
 MF1  CAX  CAW  CAV  119.85  3.000
 MF1  H41  CAX  CAY  118.95  3.000
 MF1  H41  CAX  CAW  120.61  3.000
 MF1  CAY  CAX  CAW  120.44  3.000
 MF1  CBD  CAY  CAZ  119.74  3.000
 MF1  CBD  CAY  CAX  119.94  3.000
 MF1  CAZ  CAY  CAX  120.32  3.000
 MF1  H42  CAZ  CBA  120.40  3.000
 MF1  H42  CAZ  CAY  118.57  3.000
 MF1  CBA  CAZ  CAY  121.02  3.000
 MF1  H43  CBA  CBB  120.01  3.000
 MF1  H43  CBA  CAZ  120.44  3.000
 MF1  CBB  CBA  CAZ  119.55  3.000
 MF1  H44  CBB  CBC  119.49  3.000
 MF1  H44  CBB  CBA  119.65  3.000
 MF1  CBC  CBB  CBA  120.86  3.000
 MF1  H45  CBC  CBD  120.22  3.000
 MF1  H45  CBC  CBB  118.55  3.000
 MF1  CBD  CBC  CBB  121.21  3.000
 MF1  CBC  CBD  CAY  117.63  3.000
 MF1  CBC  CBD  CAU  123.94  3.000
 MF1  CAY  CBD  CAU  118.44  3.000
 MF1  CAT  OAS  CAR  117.76  3.000
 MF1  OBH  PBE  OBG  116.49  3.000
 MF1  OBG  PBE  OBF   96.75  3.000
 MF1  OBH  PBE  OBF  116.18  3.000
 MF1  OBF  PBE  CAT  105.80  3.000
 MF1  OBG  PBE  CAT  107.81  3.000
 MF1  OBH  PBE  CAT  112.28  3.000
 MF1  H46  OBF  PBE  114.00  3.000
 MF1  H47  OBG  PBE  113.73  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
 MF1  CONST_01  CAZ  CAY  CBD  CAU   180.00   0.0  0
 MF1  CONST_02  CAX  CAY  CBD  CAU     0.00   0.0  0
 MF1  CONST_03  CBB  CBC  CBD  CAU   180.00   0.0  0
 MF1  CONST_04  CAX  CAW  CAV  CAU     0.00   0.0  0
 MF1  CONST_05  CAY  CAX  CAW  CAV     0.00   0.0  0
 MF1  CONST_06  CAY  CBD  CAU  CAV     0.00   0.0  0
 MF1  CONST_07  CBC  CBD  CAU  CAV   180.00   0.0  0
 MF1  CONST_08  CAZ  CAY  CAX  CAW   180.00   0.0  0
 MF1  CONST_09  CBD  CAY  CAX  CAW     0.00   0.0  0
 MF1  CONST_10  CBD  CAU  CAV  CAW     0.00   0.0  0
 MF1  CONST_11  CBA  CAZ  CAY  CAX   180.00   0.0  0
 MF1  CONST_12  CBC  CBD  CAY  CAX   180.00   0.0  0
 MF1  CONST_13  CBB  CBA  CAZ  CAY     0.00   0.0  0
 MF1  CONST_14  CBB  CBC  CBD  CAY     0.00   0.0  0
 MF1  CONST_15  CBC  CBB  CBA  CAZ     0.00   0.0  0
 MF1  CONST_16  CBC  CBD  CAY  CAZ     0.00   0.0  0
 MF1  CONST_17  CBD  CAY  CAZ  CBA     0.00   0.0  0
 MF1  CONST_18  CBD  CBC  CBB  CBA     0.00   0.0  0
 MF1  CONST_19  CAY  CBD  CAU  CAT   180.00   0.0  0
 MF1  CONST_20  CBC  CBD  CAU  CAT     0.00   0.0  0
 MF1  CONST_21  CAW  CAV  CAU  CAT   180.00   0.0  0
 MF1  CONST_22  H45  CBC  CBD  CAU     0.00   0.0  0
 MF1  CONST_23  H40  CAW  CAV  CAU   180.00   0.0  0
 MF1  CONST_24  H41  CAX  CAW  CAV   180.00   0.0  0
 MF1  CONST_25  H42  CAZ  CAY  CAX     0.00   0.0  0
 MF1  CONST_26  H39  CAV  CAW  CAX   180.00   0.0  0
 MF1  CONST_27  H43  CBA  CAZ  CAY   180.00   0.0  0
 MF1  CONST_28  H44  CBB  CBA  CAZ   180.00   0.0  0
 MF1  Var_01    CAD  CAC  CAB  CAA   -63.91  30.0  2
 MF1  Var_02    CAE  CAD  CAC  CAB  -178.94  30.0  3
 MF1  Var_03    CAF  CAE  CAD  CAC   175.81  30.0  2
 MF1  Var_04    CAG  CAF  CAE  CAD    60.30  30.0  3
 MF1  Var_05    CAH  CAG  CAF  CAE   171.12  30.0  3
 MF1  Var_06    CAI  CAH  CAG  CAF   -77.55  30.0  3
 MF1  Var_07    CAJ  CAI  CAH  CAG   168.42  30.0  1
 MF1  Var_08    CAK  CAJ  CAI  CAH   175.44  30.0  3
 MF1  Var_09    CAL  CAK  CAJ  CAI   175.59  30.0  1
 MF1  Var_10    CAM  CAL  CAK  CAJ   177.60  30.0  3
 MF1  Var_11    CAN  CAM  CAL  CAK   179.66  30.0  2
 MF1  Var_12    CAO  CAN  CAM  CAL   179.21  30.0  3
 MF1  Var_13    CAP  CAO  CAN  CAM   -66.09  30.0  1
 MF1  Var_14    CAQ  CAP  CAO  CAN   177.11  30.0  2
 MF1  Var_15    CAR  CAQ  CAP  CAO   174.83  30.0  1
 MF1  Var_16    OAS  CAR  CAQ  CAP    57.74  30.0  3
 MF1  Var_17    H1   CAA  CAB  CAC  -174.36  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
 MF1  chir_01  CAT  CAU  OAS  PBE  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
 MF1  plan-1  CAT  0.020
 MF1  plan-1  CAU  0.020
 MF1  plan-1  CAV  0.020
 MF1  plan-1  CAW  0.020
 MF1  plan-1  CAX  0.020
 MF1  plan-1  CAY  0.020
 MF1  plan-1  CAZ  0.020
 MF1  plan-1  CBA  0.020
 MF1  plan-1  CBB  0.020
 MF1  plan-1  CBC  0.020
 MF1  plan-1  CBD  0.020
 MF1  plan-1  H39  0.020
 MF1  plan-1  H40  0.020
 MF1  plan-1  H41  0.020
 MF1  plan-1  H42  0.020
 MF1  plan-1  H43  0.020
 MF1  plan-1  H44  0.020
 MF1  plan-1  H45  0.020

