# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 07:24:27 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)OC(C)(C)[C@@H]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C
#
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
 LX8  LX8  '2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate'  ligand  50  26  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LX8
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
 LX8  CAA   C  C2    0  -0.540   6.9206  -0.0844  -1.5952
 LX8  CAB   C  CH3   0  -0.762  -6.9137   2.0809  -0.0480
 LX8  CAC   C  CH3   0  -0.662   6.0321   0.6277   1.1136
 LX8  CAD   C  CH3   0  -0.673   5.0549   2.4796  -0.2104
 LX8  CAE   C  CH3   0  -0.680  -4.9796  -1.8469   0.0376
 LX8  CAF   C  CH3   0  -0.696  -3.6036  -0.4233  -1.5219
 LX8  OAG   O  O     0  -0.450  -6.5829   0.2413  -1.5544
 LX8  OAH   O  O     0  -0.415   4.5764  -1.9096   0.0240
 LX8  CAI   C  C1    0  -0.099   5.7315   0.4704  -1.4058
 LX8  CAJ   C  CR16  0  -0.380   0.1599   1.1782   0.5457
 LX8  CAK   C  CR16  0  -0.436   0.1068  -1.6507   0.5869
 LX8  CAL   C  CR16  0  -0.228   2.6313   1.0513   0.2098
 LX8  CAM   C  CH2   0  -0.514  -2.4240   0.9881   0.9393
 LX8  OAN   O  O2    0  -0.478  -5.1281   0.5953   0.1201
 LX8  OAO   O  O     0  -0.486  -2.2563  -1.3994   0.9184
 LX8  OAP   O  O     0  -0.469   2.4272  -1.6648   0.2769
 LX8  CAQ   C  C     0   0.573  -6.2113   0.8735  -0.5988
 LX8  CAR   C  CR56  0  -0.007  -1.0224   0.5089   0.7217
 LX8  CAS   C  CR56  0   0.426  -1.0327  -0.8872   0.7357
 LX8  CAT   C  CR6   0  -0.093   3.7689   0.3324   0.0823
 LX8  CAU   C  CR6   0   0.550   3.6689  -1.1231   0.1205
 LX8  CAV   C  CR66  0   0.031   1.3491   0.4453   0.3900
 LX8  CAW   C  CR66  0   0.365   1.2941  -0.9474   0.4181
 LX8  CAX   C  CR15  0   0.006  -3.2215  -0.3335   0.9869
 LX8  CAY   C  CT    0  -0.197   5.1488   0.9515  -0.0955
 LX8  CAZ   C  CT    0   0.187  -4.2495  -0.5221  -0.1467
 LX8  HAA   H  H     0   0.232   7.5990  -0.3087  -0.7818
 LX8  HAAA  H  H     0   0.236   7.2607  -0.3420  -2.5898
 LX8  HAB   H  HCH3  0   0.260  -7.7547   2.3527  -0.6793
 LX8  HABA  H  HCH3  0   0.273  -7.2816   1.8734   0.9579
 LX8  HABB  H  HCH3  0   0.270  -6.2311   2.9273   0.0255
 LX8  HAC   H  HCH3  0   0.237   5.5639   0.9995   2.0261
 LX8  HACA  H  HCH3  0   0.246   6.2105  -0.4388   1.2303
 LX8  HACB  H  HCH3  0   0.232   7.0006   1.1215   1.0186
 LX8  HAD   H  HCH3  0   0.252   6.0550   2.8860  -0.3600
 LX8  HADA  H  HCH3  0   0.238   4.4431   2.7959  -1.0573
 LX8  HADB  H  HCH3  0   0.238   4.6477   2.9323   0.6959
 LX8  HAE   H  HCH3  0   0.248  -4.2708  -2.6719  -0.0204
 LX8  HAEA  H  HCH3  0   0.241  -5.4695  -1.8921   1.0118
 LX8  HAEB  H  HCH3  0   0.254  -5.7288  -2.0049  -0.7345
 LX8  HAF   H  HCH3  0   0.261  -4.3266  -0.6161  -2.3108
 LX8  HAFA  H  HCH3  0   0.246  -3.1636   0.5576  -1.7056
 LX8  HAFB  H  HCH3  0   0.249  -2.8168  -1.1714  -1.6174
 LX8  HAI   H  H     0   0.244   5.1010   0.6662  -2.2707
 LX8  HAJ   H  HCR6  0   0.268   0.1963   2.2607   0.5306
 LX8  HAK   H  HCR6  0   0.288   0.0869  -2.7321   0.6012
 LX8  HAL   H  HCR6  0   0.282   2.6610   2.1328   0.1817
 LX8  HAM   H  HCH2  0   0.286  -2.5199   1.5345   1.8786
 LX8  HAMA  H  HCH2  0   0.276  -2.7618   1.6597   0.1496
 LX8  HAX   H  HCR5  0   0.271  -3.7450  -0.4387   1.9408

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
 LX8  CAA  CAI   double    1.326  0.020  1.326
 LX8  CAB  CAQ   single    1.501  0.020  1.501
 LX8  CAC  CAY   single    1.532  0.020  1.532
 LX8  CAD  CAY   single    1.535  0.020  1.535
 LX8  CAE  CAZ   single    1.524  0.020  1.524
 LX8  CAF  CAZ   single    1.523  0.020  1.523
 LX8  OAG  CAQ   double    1.205  0.020  1.205
 LX8  OAH  CAU   double    1.205  0.020  1.205
 LX8  CAI  CAY   single    1.513  0.020  1.513
 LX8  CAJ  CAR   aromatic  1.370  0.020  1.370
 LX8  CAJ  CAV   aromatic  1.405  0.020  1.405
 LX8  CAK  CAS   aromatic  1.380  0.020  1.380
 LX8  CAK  CAW   aromatic  1.390  0.020  1.390
 LX8  CAL  CAT   double    1.352  0.020  1.352
 LX8  CAL  CAV   single    1.430  0.020  1.430
 LX8  CAM  CAR   single    1.497  0.020  1.497
 LX8  CAM  CAX   single    1.544  0.020  1.544
 LX8  OAN  CAQ   single    1.329  0.020  1.329
 LX8  OAN  CAZ   single    1.446  0.020  1.446
 LX8  OAO  CAS   single    1.339  0.020  1.339
 LX8  OAO  CAX   single    1.440  0.020  1.440
 LX8  OAP  CAU   single    1.364  0.020  1.364
 LX8  OAP  CAW   single    1.349  0.020  1.349
 LX8  CAR  CAS   aromatic  1.396  0.020  1.396
 LX8  CAT  CAU   single    1.459  0.020  1.459
 LX8  CAT  CAY   single    1.523  0.020  1.523
 LX8  CAV  CAW   aromatic  1.394  0.020  1.394
 LX8  CAX  CAZ   single    1.542  0.020  1.542
 LX8  CAA  HAA   single    0.930  0.020  1.080
 LX8  CAA  HAAA  single    0.930  0.020  1.080
 LX8  CAB  HAB   single    0.970  0.020  1.090
 LX8  CAB  HABA  single    0.970  0.020  1.090
 LX8  CAB  HABB  single    0.970  0.020  1.090
 LX8  CAC  HAC   single    0.970  0.020  1.090
 LX8  CAC  HACA  single    0.970  0.020  1.090
 LX8  CAC  HACB  single    0.970  0.020  1.090
 LX8  CAD  HAD   single    0.970  0.020  1.090
 LX8  CAD  HADA  single    0.970  0.020  1.090
 LX8  CAD  HADB  single    0.970  0.020  1.090
 LX8  CAE  HAE   single    0.970  0.020  1.090
 LX8  CAE  HAEA  single    0.970  0.020  1.090
 LX8  CAE  HAEB  single    0.970  0.020  1.090
 LX8  CAF  HAF   single    0.970  0.020  1.090
 LX8  CAF  HAFA  single    0.970  0.020  1.090
 LX8  CAF  HAFB  single    0.970  0.020  1.090
 LX8  CAI  HAI   single    0.930  0.020  1.080
 LX8  CAJ  HAJ   single    0.930  0.020  1.080
 LX8  CAK  HAK   single    0.930  0.020  1.080
 LX8  CAL  HAL   single    0.930  0.020  1.080
 LX8  CAM  HAM   single    0.970  0.020  1.090
 LX8  CAM  HAMA  single    0.970  0.020  1.090
 LX8  CAX  HAX   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
 LX8  HAAA  CAA  HAA   116.37  3.000
 LX8  HAAA  CAA  CAI   120.85  3.000
 LX8  HAA   CAA  CAI   122.79  3.000
 LX8  HABB  CAB  HABA  107.26  3.000
 LX8  HABB  CAB  HAB   109.25  3.000
 LX8  HABA  CAB  HAB   108.81  3.000
 LX8  HABB  CAB  CAQ   110.87  3.000
 LX8  HABA  CAB  CAQ   110.06  3.000
 LX8  HAB   CAB  CAQ   110.50  3.000
 LX8  HACB  CAC  HACA  107.91  3.000
 LX8  HACB  CAC  HAC   107.43  3.000
 LX8  HACA  CAC  HAC   108.35  3.000
 LX8  HACB  CAC  CAY   110.32  3.000
 LX8  HACA  CAC  CAY   112.74  3.000
 LX8  HAC   CAC  CAY   109.92  3.000
 LX8  HADB  CAD  HADA  108.35  3.000
 LX8  HADB  CAD  HAD   107.55  3.000
 LX8  HADA  CAD  HAD   107.44  3.000
 LX8  HADB  CAD  CAY   111.93  3.000
 LX8  HADA  CAD  CAY   112.39  3.000
 LX8  HAD   CAD  CAY   108.98  3.000
 LX8  HAEB  CAE  HAEA  108.57  3.000
 LX8  HAEB  CAE  HAE   107.49  3.000
 LX8  HAEA  CAE  HAE   107.96  3.000
 LX8  HAEB  CAE  CAZ   111.75  3.000
 LX8  HAEA  CAE  CAZ   111.04  3.000
 LX8  HAE   CAE  CAZ   109.90  3.000
 LX8  HAFB  CAF  HAFA  108.14  3.000
 LX8  HAFB  CAF  HAF   107.14  3.000
 LX8  HAFA  CAF  HAF   107.79  3.000
 LX8  HAFB  CAF  CAZ   109.92  3.000
 LX8  HAFA  CAF  CAZ   112.44  3.000
 LX8  HAF   CAF  CAZ   111.20  3.000
 LX8  HAI   CAI  CAY   114.09  3.000
 LX8  HAI   CAI  CAA   118.79  3.000
 LX8  CAY   CAI  CAA   127.04  3.000
 LX8  HAJ   CAJ  CAV   119.42  3.000
 LX8  HAJ   CAJ  CAR   121.26  3.000
 LX8  CAV   CAJ  CAR   119.32  3.000
 LX8  HAK   CAK  CAW   121.54  3.000
 LX8  HAK   CAK  CAS   122.45  3.000
 LX8  CAW   CAK  CAS   116.01  3.000
 LX8  HAL   CAL  CAV   116.84  3.000
 LX8  HAL   CAL  CAT   120.39  3.000
 LX8  CAV   CAL  CAT   122.77  3.000
 LX8  HAMA  CAM  HAM   106.73  3.000
 LX8  HAMA  CAM  CAX   112.92  3.000
 LX8  HAM   CAM  CAX   110.90  3.000
 LX8  HAMA  CAM  CAR   112.46  3.000
 LX8  HAM   CAM  CAR   111.58  3.000
 LX8  CAX   CAM  CAR   102.36  3.000
 LX8  CAZ   OAN  CAQ   123.84  3.000
 LX8  CAX   OAO  CAS   109.63  3.000
 LX8  CAW   OAP  CAU   124.46  3.000
 LX8  OAN   CAQ  OAG   124.78  3.000
 LX8  OAN   CAQ  CAB   110.55  3.000
 LX8  OAG   CAQ  CAB   124.66  3.000
 LX8  CAS   CAR  CAM   108.16  3.000
 LX8  CAS   CAR  CAJ   119.75  3.000
 LX8  CAM   CAR  CAJ   132.09  3.000
 LX8  CAR   CAS  OAO   113.00  3.000
 LX8  CAR   CAS  CAK   123.11  3.000
 LX8  OAO   CAS  CAK   123.90  3.000
 LX8  CAY   CAT  CAU   118.07  3.000
 LX8  CAY   CAT  CAL   123.87  3.000
 LX8  CAU   CAT  CAL   118.06  3.000
 LX8  CAT   CAU  OAP   117.48  3.000
 LX8  CAT   CAU  OAH   126.68  3.000
 LX8  OAP   CAU  OAH   115.83  3.000
 LX8  CAW   CAV  CAL   117.48  3.000
 LX8  CAW   CAV  CAJ   119.03  3.000
 LX8  CAL   CAV  CAJ   123.49  3.000
 LX8  CAV   CAW  OAP   119.75  3.000
 LX8  CAV   CAW  CAK   122.79  3.000
 LX8  OAP   CAW  CAK   117.46  3.000
 LX8  HAX   CAX  CAZ   108.09  3.000
 LX8  HAX   CAX  OAO   106.94  3.000
 LX8  CAZ   CAX  OAO   108.75  3.000
 LX8  HAX   CAX  CAM   110.88  3.000
 LX8  CAZ   CAX  CAM   115.24  3.000
 LX8  OAO   CAX  CAM   106.62  3.000
 LX8  CAT   CAY  CAI   108.71  3.000
 LX8  CAT   CAY  CAD   110.97  3.000
 LX8  CAI   CAY  CAD   105.98  3.000
 LX8  CAT   CAY  CAC   110.14  3.000
 LX8  CAI   CAY  CAC   113.23  3.000
 LX8  CAD   CAY  CAC   107.74  3.000
 LX8  CAX   CAZ  OAN   100.07  3.000
 LX8  CAX   CAZ  CAF   111.91  3.000
 LX8  OAN   CAZ  CAF   111.97  3.000
 LX8  CAX   CAZ  CAE   109.69  3.000
 LX8  OAN   CAZ  CAE   111.00  3.000
 LX8  CAF   CAZ  CAE   111.65  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
 LX8  CONST_01  CAK  CAS  CAR  CAJ     0.00   0.0  0
 LX8  CONST_02  CAK  CAW  CAV  CAJ     0.00   0.0  0
 LX8  CONST_03  CAW  CAV  CAJ  CAR     0.00   0.0  0
 LX8  CONST_04  CAW  CAK  CAS  CAR     0.00   0.0  0
 LX8  CONST_05  CAV  CAW  CAK  CAS     0.00   0.0  0
 LX8  CONST_06  CAV  CAJ  CAR  CAS     0.00   0.0  0
 LX8  CONST_07  HAJ  CAJ  CAV  CAL     0.00   0.0  0
 LX8  CONST_08  HAK  CAK  CAS  OAO     0.00   0.0  0
 LX8  Var_01    CAX  CAM  CAR  CAJ   177.56  30.0  1
 LX8  Var_02    CAT  CAL  CAV  CAJ   178.93  30.0  1
 LX8  Var_03    OAP  CAU  CAT  CAL     0.29  30.0  1
 LX8  Var_04    CAV  CAW  OAP  CAU     0.91  30.0  1
 LX8  Var_05    CAV  CAL  CAT  CAU     0.54  30.0  1
 LX8  Var_06    CAT  CAY  CAI  CAA  -128.05  30.0  3
 LX8  Var_07    CAX  CAZ  OAN  CAQ  -179.55  30.0  3
 LX8  Var_08    HAC  CAC  CAY  CAT   -58.19  30.0  3
 LX8  Var_09    HAD  CAD  CAY  CAT  -178.66  30.0  3
 LX8  Var_10    HAE  CAE  CAZ  CAX   -61.92  30.0  3
 LX8  Var_11    HAF  CAF  CAZ  CAX   176.64  30.0  3
 LX8  Var_12    HAA  CAA  CAI  CAY     3.78   0.0  2
 LX8  Var_13    HAB  CAB  CAQ  OAG    -4.71  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
 LX8  chir_01  CAX  CAM  OAO  CAZ  positiv

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
 LX8  plan-1  OAH   0.020
 LX8  plan-1  OAP   0.020
 LX8  plan-1  CAT   0.020
 LX8  plan-1  CAU   0.020
 LX8  plan-2  CAJ   0.020
 LX8  plan-2  CAK   0.020
 LX8  plan-2  CAL   0.020
 LX8  plan-2  CAM   0.020
 LX8  plan-2  OAO   0.020
 LX8  plan-2  OAP   0.020
 LX8  plan-2  CAR   0.020
 LX8  plan-2  CAS   0.020
 LX8  plan-2  CAV   0.020
 LX8  plan-2  CAW   0.020
 LX8  plan-2  HAJ   0.020
 LX8  plan-2  HAK   0.020
 LX8  plan-3  CAA   0.020
 LX8  plan-3  CAI   0.020
 LX8  plan-3  CAY   0.020
 LX8  plan-3  HAA   0.020
 LX8  plan-3  HAAA  0.020
 LX8  plan-3  HAI   0.020
 LX8  plan-4  CAB   0.020
 LX8  plan-4  OAG   0.020
 LX8  plan-4  OAN   0.020
 LX8  plan-4  CAQ   0.020

