# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 15:06:51 2021
#   Inital geometry file: a 137 line input string
#   Ligand name: 6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(2S)-1-hydroxy-3-methyl-butan-2-yl]-7-methoxy-4-oxo-quinoline-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2N(C=C(C(O)=O)C(=O)c2cc1Cc3cccc(Cl)c3F)[C@H](CO)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
 ELV  ELV  '6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(2S)-1-hydroxy-3-methyl-butan-2-yl]-7-methoxy-4-oxo-quinoline-3-carboxylic acid'  ligand  54  31  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ELV
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
 ELV  CAA   C   CH3   0  -0.448  -38.8976  33.1088  -25.8324
 ELV  CAC   C   CH3   0  -0.664  -39.8904  28.5108  -21.6950
 ELV  OAD   O   OH1   0  -0.582  -36.4678  31.0521  -17.1879
 ELV  OAE   O   O     0  -0.446  -36.9537  33.1552  -18.8086
 ELV  OAF   O   OH1   0  -0.657  -35.5856  29.8703  -23.5888
 ELV  OAG   O   O     0  -0.463  -36.5013  29.0201  -18.0847
 ELV  CAJ   C   CR16  0  -0.264  -36.5284  38.3978  -20.5098
 ELV  CAK   C   CR16  0  -0.223  -37.5377  38.6068  -19.5829
 ELV  CAL   C   CR16  0  -0.266  -36.7311  37.5458  -21.5860
 ELV  CAM   C   CR16  0  -0.325  -37.6617  34.0333  -21.3398
 ELV  CAN   C   CR16  0  -0.460  -38.1210  32.1774  -23.3174
 ELV  CAO   C   CR16  0   0.029  -37.2149  30.0258  -20.5261
 ELV  CAP   C   CH2   0  -0.141  -36.8491  29.4068  -23.9817
 ELV  CAQ   C   CH2   0  -0.533  -38.1703  35.9563  -22.9220
 ELV  OAR   O   O2    0  -0.459  -38.6236  34.0081  -24.7738
 ELV  CAS   C   C     0   0.529  -36.6365  30.2205  -18.2040
 ELV  CAT   C   CR6   0  -0.230  -38.7491  37.9529  -19.7447
 ELV  CAU   C   CR6   0   0.621  -38.9345  37.1057  -20.8241
 ELV  CAV   C   CR6   0  -0.122  -37.9416  36.8846  -21.7650
 ELV  CAW   C   CR6   0   0.019  -38.0240  34.4935  -22.5787
 ELV  CAX   C   CR6   0   0.410  -38.2612  33.5263  -23.5799
 ELV  CAY   C   CR6   0  -0.350  -37.0048  30.8739  -19.4716
 ELV  CAZ   C   CR6   0   0.428  -37.1358  32.3010  -19.6694
 ELV  CBA   C   CR66  0  -0.128  -37.5152  32.6710  -21.0394
 ELV  CBB   C   CR66  0   0.430  -37.7389  31.7279  -22.0501
 ELV  CBC   C   CH1   0  -0.217  -39.1556  28.7880  -23.0032
 ELV  CBD   C   CH1   0  -0.183  -37.7129  29.2567  -22.7335
 ELV  NBE   N   NR6   0  -0.544  -37.5742  30.3757  -21.7653
 ELV  HAA   H   HCH3  0   0.273  -39.1807  33.7173  -26.6869
 ELV  HAAA  H   HCH3  0   0.236  -38.0180  32.5163  -26.0976
 ELV  HAAB  H   HCH3  0   0.234  -39.7244  32.4367  -25.5891
 ELV  HAB   H   HCH3  0   0.230  -39.5562  29.8524  -24.8797
 ELV  HABA  H   HCH3  0   0.254  -40.9503  29.1016  -24.1355
 ELV  HABB  H   HCH3  0   0.234  -40.3107  30.5869  -23.4553
 ELV  HAC   H   HCH3  0   0.232  -39.3236  27.8523  -21.0336
 ELV  HACA  H   HCH3  0   0.229  -40.1067  29.4335  -21.1531
 ELV  HACB  H   HCH3  0   0.247  -40.8452  28.0252  -21.8984
 ELV  HOAD  H   HOH1  0   0.478  -36.2371  30.5355  -16.4012
 ELV  HOAF  H   HOH1  0   0.463  -35.0567  30.0074  -24.3800
 ELV  HAJ   H   HCR6  0   0.272  -35.5809  38.9053  -20.3910
 ELV  HAK   H   HCR6  0   0.289  -37.3911  39.2695  -18.7411
 ELV  HAL   H   HCR6  0   0.270  -35.9381  37.3889  -22.3060
 ELV  HAM   H   HCR6  0   0.251  -37.4691  34.7348  -20.5392
 ELV  HAN   H   HCR6  0   0.272  -38.3196  31.4710  -24.0998
 ELV  HAO   H   HCR6  0   0.321  -37.0800  28.9656  -20.3687
 ELV  HAP   H   HCH2  0   0.204  -37.2989  30.0508  -24.7414
 ELV  HAPA  H   HCH2  0   0.233  -36.8053  28.4060  -24.4303
 ELV  HAQ   H   HCH2  0   0.280  -37.4610  36.2101  -23.7138
 ELV  HAQA  H   HCH2  0   0.276  -39.1604  36.1320  -23.3495
 ELV  HBC   H   HCH1  0   0.247  -39.0119  27.8260  -23.5076
 ELV  HBD   H   HCH1  0   0.291  -37.2604  28.4230  -22.1957
 ELV  CAB   C   CH3   0  -0.692  -40.0278  29.6414  -23.9186
 ELV  FAH   F   F     0  -0.289  -40.1060  36.4759  -20.9539
 ELV  CLAI  CL  CL    0  -0.094  -40.0350  38.1773  -18.6194

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
 ELV  CAA  OAR   single    1.416  0.020  1.416
 ELV  CAA  HAA   single    0.970  0.020  1.090
 ELV  CAA  HAAA  single    0.970  0.020  1.090
 ELV  CAA  HAAB  single    0.970  0.020  1.090
 ELV  CAB  CBC   single    1.525  0.020  1.525
 ELV  CAB  HAB   single    0.970  0.020  1.090
 ELV  CAB  HABA  single    0.970  0.020  1.090
 ELV  CAB  HABB  single    0.970  0.020  1.090
 ELV  CBC  CAC   single    1.526  0.020  1.526
 ELV  CAC  HAC   single    0.970  0.020  1.090
 ELV  CAC  HACA  single    0.970  0.020  1.090
 ELV  CAC  HACB  single    0.970  0.020  1.090
 ELV  CAS  OAD   single    1.324  0.020  1.324
 ELV  OAD  HOAD  single    0.850  0.020  0.980
 ELV  CAZ  OAE   double    1.226  0.020  1.226
 ELV  CAP  OAF   single    1.402  0.020  1.402
 ELV  OAF  HOAF  single    0.850  0.020  0.980
 ELV  CAS  OAG   double    1.214  0.020  1.214
 ELV  FAH  CAU   single    1.336  0.020  1.336
 ELV  CAT  CLAI  single    1.724  0.020  1.724
 ELV  CAL  CAJ   aromatic  1.387  0.020  1.387
 ELV  CAJ  CAK   aromatic  1.386  0.020  1.386
 ELV  CAJ  HAJ   single    0.930  0.020  1.080
 ELV  CAT  CAK   aromatic  1.386  0.020  1.386
 ELV  CAK  HAK   single    0.930  0.020  1.080
 ELV  CAV  CAL   aromatic  1.391  0.020  1.391
 ELV  CAL  HAL   single    0.930  0.020  1.080
 ELV  CAW  CAM   aromatic  1.370  0.020  1.370
 ELV  CAM  CBA   aromatic  1.403  0.020  1.403
 ELV  CAM  HAM   single    0.930  0.020  1.080
 ELV  CAX  CAN   aromatic  1.381  0.020  1.381
 ELV  CAN  CBB   aromatic  1.398  0.020  1.398
 ELV  CAN  HAN   single    0.930  0.020  1.080
 ELV  NBE  CAO   single    1.337  0.020  1.337
 ELV  CAO  CAY   double    1.369  0.020  1.369
 ELV  CAO  HAO   single    0.930  0.020  1.080
 ELV  CAP  CBD   single    1.525  0.020  1.525
 ELV  CAP  HAP   single    0.970  0.020  1.090
 ELV  CAP  HAPA  single    0.970  0.020  1.090
 ELV  CAQ  CAW   single    1.510  0.020  1.510
 ELV  CAQ  CAV   single    1.501  0.020  1.501
 ELV  CAQ  HAQ   single    0.970  0.020  1.090
 ELV  CAQ  HAQA  single    0.970  0.020  1.090
 ELV  OAR  CAX   single    1.337  0.020  1.337
 ELV  CAY  CAS   single    1.473  0.020  1.473
 ELV  CAU  CAT   aromatic  1.385  0.020  1.385
 ELV  CAV  CAU   aromatic  1.386  0.020  1.386
 ELV  CAX  CAW   aromatic  1.412  0.020  1.412
 ELV  CAZ  CAY   single    1.447  0.020  1.447
 ELV  CBA  CAZ   single    1.469  0.020  1.469
 ELV  CBB  CBA   aromatic  1.400  0.020  1.400
 ELV  CBB  NBE   single    1.392  0.020  1.392
 ELV  CBC  CBD   single    1.541  0.020  1.541
 ELV  CBC  HBC   single    0.970  0.020  1.090
 ELV  CBD  NBE   single    1.486  0.020  1.486
 ELV  CBD  HBD   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
 ELV  HAAB  CAA  HAAA  109.23  3.000
 ELV  HAAB  CAA  HAA   108.80  3.000
 ELV  HAAA  CAA  HAA   108.81  3.000
 ELV  HAAB  CAA  OAR   111.75  3.000
 ELV  HAAA  CAA  OAR   111.71  3.000
 ELV  HAA   CAA  OAR   106.43  3.000
 ELV  HACB  CAC  HACA  107.19  3.000
 ELV  HACB  CAC  HAC   107.40  3.000
 ELV  HACA  CAC  HAC   108.17  3.000
 ELV  HACB  CAC  CBC   110.05  3.000
 ELV  HACA  CAC  CBC   111.56  3.000
 ELV  HAC   CAC  CBC   112.27  3.000
 ELV  HOAD  OAD  CAS   108.58  3.000
 ELV  HOAF  OAF  CAP   108.20  3.000
 ELV  HAJ   CAJ  CAL   120.09  3.000
 ELV  HAJ   CAJ  CAK   119.58  3.000
 ELV  CAL   CAJ  CAK   120.32  3.000
 ELV  HAK   CAK  CAT   119.90  3.000
 ELV  HAK   CAK  CAJ   120.95  3.000
 ELV  CAT   CAK  CAJ   119.15  3.000
 ELV  HAL   CAL  CAV   118.88  3.000
 ELV  HAL   CAL  CAJ   119.86  3.000
 ELV  CAV   CAL  CAJ   121.26  3.000
 ELV  HAM   CAM  CBA   116.91  3.000
 ELV  HAM   CAM  CAW   119.90  3.000
 ELV  CBA   CAM  CAW   123.19  3.000
 ELV  HAN   CAN  CBB   120.01  3.000
 ELV  HAN   CAN  CAX   119.05  3.000
 ELV  CBB   CAN  CAX   120.93  3.000
 ELV  HAO   CAO  NBE   115.18  3.000
 ELV  HAO   CAO  CAY   118.46  3.000
 ELV  NBE   CAO  CAY   126.36  3.000
 ELV  HAPA  CAP  HAP   105.65  3.000
 ELV  HAPA  CAP  CBD   105.51  3.000
 ELV  HAP   CAP  CBD   113.19  3.000
 ELV  HAPA  CAP  OAF   112.33  3.000
 ELV  HAP   CAP  OAF   111.77  3.000
 ELV  CBD   CAP  OAF   108.27  3.000
 ELV  HAQA  CAQ  HAQ   105.51  3.000
 ELV  HAQA  CAQ  CAW   109.43  3.000
 ELV  HAQ   CAQ  CAW   109.07  3.000
 ELV  HAQA  CAQ  CAV   109.89  3.000
 ELV  HAQ   CAQ  CAV   108.42  3.000
 ELV  CAW   CAQ  CAV   114.16  3.000
 ELV  CAX   OAR  CAA   119.41  3.000
 ELV  CAY   CAS  OAG   123.45  3.000
 ELV  CAY   CAS  OAD   114.45  3.000
 ELV  OAG   CAS  OAD   122.11  3.000
 ELV  CAU   CAT  CAK   119.79  3.000
 ELV  CAU   CAT  CLAI  119.26  3.000
 ELV  CAK   CAT  CLAI  120.96  3.000
 ELV  CAV   CAU  CAT   122.07  3.000
 ELV  CAV   CAU  FAH   119.14  3.000
 ELV  CAT   CAU  FAH   118.79  3.000
 ELV  CAU   CAV  CAQ   120.86  3.000
 ELV  CAU   CAV  CAL   117.41  3.000
 ELV  CAQ   CAV  CAL   121.73  3.000
 ELV  CAX   CAW  CAQ   119.09  3.000
 ELV  CAX   CAW  CAM   117.09  3.000
 ELV  CAQ   CAW  CAM   123.82  3.000
 ELV  CAW   CAX  OAR   115.57  3.000
 ELV  CAW   CAX  CAN   121.14  3.000
 ELV  OAR   CAX  CAN   123.29  3.000
 ELV  CAZ   CAY  CAS   125.30  3.000
 ELV  CAZ   CAY  CAO   119.46  3.000
 ELV  CAS   CAY  CAO   115.23  3.000
 ELV  CBA   CAZ  CAY   113.54  3.000
 ELV  CBA   CAZ  OAE   121.17  3.000
 ELV  CAY   CAZ  OAE   125.29  3.000
 ELV  CBB   CBA  CAZ   123.01  3.000
 ELV  CBB   CBA  CAM   118.87  3.000
 ELV  CAZ   CBA  CAM   118.13  3.000
 ELV  NBE   CBB  CBA   119.20  3.000
 ELV  NBE   CBB  CAN   122.02  3.000
 ELV  CBA   CBB  CAN   118.78  3.000
 ELV  HBC   CBC  CBD   103.00  3.000
 ELV  HBC   CBC  CAC   107.35  3.000
 ELV  CBD   CBC  CAC   110.86  3.000
 ELV  HBC   CBC  CAB   106.85  3.000
 ELV  CBD   CBC  CAB   118.05  3.000
 ELV  CAC   CBC  CAB   109.92  3.000
 ELV  HBD   CBD  NBE   102.45  3.000
 ELV  HBD   CBD  CBC   104.03  3.000
 ELV  NBE   CBD  CBC   115.50  3.000
 ELV  HBD   CBD  CAP   104.11  3.000
 ELV  NBE   CBD  CAP   113.96  3.000
 ELV  CBC   CBD  CAP   114.64  3.000
 ELV  CBD   NBE  CBB   125.96  3.000
 ELV  CBD   NBE  CAO   115.59  3.000
 ELV  CBB   NBE  CAO   118.41  3.000
 ELV  HABB  CAB  HABA  107.11  3.000
 ELV  HABB  CAB  HAB   108.58  3.000
 ELV  HABA  CAB  HAB   106.63  3.000
 ELV  HABB  CAB  CBC   112.25  3.000
 ELV  HABA  CAB  CBC   109.03  3.000
 ELV  HAB   CAB  CBC   112.93  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
 ELV  CONST_01  CAU   CAV  CAL  CAJ      0.00   0.0  0
 ELV  CONST_02  CAU   CAT  CAK  CAJ      0.00   0.0  0
 ELV  CONST_03  CAV   CAL  CAJ  CAK      0.00   0.0  0
 ELV  CONST_04  CAV   CAU  CAT  CAK      0.00   0.0  0
 ELV  CONST_05  CAT   CAK  CAJ  CAL      0.00   0.0  0
 ELV  CONST_06  CAT   CAU  CAV  CAL      0.00   0.0  0
 ELV  CONST_07  CAN   CAX  CAW  CAM      0.00   0.0  0
 ELV  CONST_08  CAN   CBB  CBA  CAM      0.00   0.0  0
 ELV  CONST_09  CBB   CBA  CAM  CAW      0.00   0.0  0
 ELV  CONST_10  CBB   CAN  CAX  CAW      0.00   0.0  0
 ELV  CONST_11  CBA   CBB  CAN  CAX      0.00   0.0  0
 ELV  CONST_12  CBA   CAM  CAW  CAX      0.00   0.0  0
 ELV  CONST_13  CAK   CAT  CAU  FAH    180.00   0.0  0
 ELV  CONST_14  CAL   CAV  CAU  FAH    180.00   0.0  0
 ELV  CONST_15  CAJ   CAK  CAT  CLAI   180.00   0.0  0
 ELV  CONST_16  CAV   CAU  CAT  CLAI   180.00   0.0  0
 ELV  CONST_17  CAQ   CAV  CAL  CAJ    180.00   0.0  0
 ELV  CONST_18  OAR   CAX  CAW  CAM    180.00   0.0  0
 ELV  CONST_19  CAQ   CAW  CAX  CAN    180.00   0.0  0
 ELV  CONST_20  CBA   CAM  CAW  CAQ    180.00   0.0  0
 ELV  CONST_21  CAT   CAU  CAV  CAQ    180.00   0.0  0
 ELV  CONST_22  CBB   CAN  CAX  OAR    180.00   0.0  0
 ELV  CONST_23  HAL   CAL  CAJ  CAK    180.00   0.0  0
 ELV  CONST_24  HAK   CAK  CAJ  CAL    180.00   0.0  0
 ELV  CONST_25  HAJ   CAJ  CAK  CAT    180.00   0.0  0
 ELV  CONST_26  HAN   CAN  CAX  CAW    180.00   0.0  0
 ELV  CONST_27  HAM   CAM  CAW  CAX    180.00   0.0  0
 ELV  CONST_28  HOAD  OAD  CAS  CAY    180.00   0.0  0
 ELV  Var_01    CAW   CAQ  CAV  CAL     99.78  30.0  2
 ELV  Var_02    CAV   CAQ  CAW  CAM     -2.53  30.0  2
 ELV  Var_03    CAN   CAX  OAR  CAA      0.77  30.0  2
 ELV  Var_04    CAO   CAY  CAS  OAD   -178.49  30.0  2
 ELV  Var_05    HAA   CAA  OAR  CAX    179.24  30.0  3
 ELV  Var_06    HAC   CAC  CBC  CAB    176.62  30.0  3
 ELV  Var_07    HAB   CAB  CBC  CAC   -178.81  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
 ELV  chir_01  CBD  CAP  CBC  NBE  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
 ELV  plan-1  CAJ   0.020
 ELV  plan-1  CAK   0.020
 ELV  plan-1  CAL   0.020
 ELV  plan-1  CAQ   0.020
 ELV  plan-1  CAT   0.020
 ELV  plan-1  CAU   0.020
 ELV  plan-1  CAV   0.020
 ELV  plan-1  HAJ   0.020
 ELV  plan-1  HAK   0.020
 ELV  plan-1  HAL   0.020
 ELV  plan-1  FAH   0.020
 ELV  plan-1  CLAI  0.020
 ELV  plan-2  OAE   0.020
 ELV  plan-2  CAM   0.020
 ELV  plan-2  CAN   0.020
 ELV  plan-2  CAO   0.020
 ELV  plan-2  CAQ   0.020
 ELV  plan-2  OAR   0.020
 ELV  plan-2  CAS   0.020
 ELV  plan-2  CAW   0.020
 ELV  plan-2  CAX   0.020
 ELV  plan-2  CAY   0.020
 ELV  plan-2  CAZ   0.020
 ELV  plan-2  CBA   0.020
 ELV  plan-2  CBB   0.020
 ELV  plan-2  CBD   0.020
 ELV  plan-2  NBE   0.020
 ELV  plan-2  HAM   0.020
 ELV  plan-2  HAN   0.020
 ELV  plan-2  HAO   0.020
 ELV  plan-3  OAD   0.020
 ELV  plan-3  OAG   0.020
 ELV  plan-3  CAS   0.020
 ELV  plan-3  CAY   0.020
 ELV  plan-3  HOAD  0.020

