# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 05:48:14 2022
#   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  53  31  .  2022-03-18  2022-03-18
;
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  -0.428   1.9373   2.8382  -0.6487
 ELV  CAC   C   CH3    0  -0.643  -4.3537   2.3153  -1.7119
 ELV  OAD   O   OC    -1  -0.656  -4.5325  -3.7951  -0.2453
 ELV  OAE   O   O      0  -0.520  -1.9114  -3.3428  -1.1777
 ELV  OAF   O   OH1    0  -0.660  -3.6594   1.3093   2.4686
 ELV  OAG   O   O      0  -0.639  -5.7424  -1.9528   0.0423
 ELV  CAJ   C   CR16   0  -0.260   4.3361  -1.7620   1.5624
 ELV  CAK   C   CR16   0  -0.220   5.4270  -0.9061   1.5153
 ELV  CAL   C   CR16   0  -0.228   3.4467  -1.8173   0.5014
 ELV  CAM   C   CR16   0  -0.213   0.1934  -1.5404  -1.2840
 ELV  CAN   C   CR16   0  -0.497  -0.2483   1.0856  -0.5650
 ELV  CAO   C   CR16   0   0.003  -3.5599  -0.3758  -0.0682
 ELV  CAP   C   CH2    0  -0.142  -2.6596   2.0381   1.8032
 ELV  CAQ   C   CH2    0  -0.607   2.6224  -1.1018  -1.7672
 ELV  OAR   O   O2     0  -0.437   2.0664   1.4860  -1.0405
 ELV  CAS   C   C      0   0.376  -4.6735  -2.5629  -0.1838
 ELV  CAT   C   CR6    0  -0.246   5.6125  -0.1176   0.3929
 ELV  CAU   C   CR6    0   0.554   4.7153  -0.1865  -0.6625
 ELV  CAV   C   CR6    0  -0.013   3.6166  -1.0284  -0.6334
 ELV  CAW   C   CR6    0  -0.065   1.2468  -0.6651  -1.3418
 ELV  CAX   C   CR6    0   0.450   1.0064   0.6746  -0.9690
 ELV  CAY   C   CR6    0  -0.272  -3.4358  -1.6985  -0.3704
 ELV  CAZ   C   CR6    0   0.346  -2.1559  -2.1871  -0.8329
 ELV  CBA   C   CR66   0  -0.230  -1.0966  -1.1637  -0.8791
 ELV  CBB   C   CR66   0   0.523  -1.3181   0.1743  -0.5255
 ELV  CBC   C   CH1    0  -0.294  -4.2413   2.4543  -0.1962
 ELV  CBD   C   CH1    0  -0.151  -2.8820   1.9339   0.3003
 ELV  NBE   N   NR6    0  -0.512  -2.5906   0.5590  -0.1447
 ELV  HAA   H   HCH3   0   0.176   1.2209   3.3758  -1.2744
 ELV  HAAA  H   HCH3   0   0.252   1.6366   2.9308   0.3978
 ELV  HAAB  H   HCH3   0   0.275   2.9187   3.2876  -0.7731
 ELV  HAB   H   HCH3   0   0.273  -5.3321   4.3164  -0.2215
 ELV  HABA  H   HCH3   0   0.205  -4.4678   4.0547   1.2829
 ELV  HABB  H   HCH3   0   0.240  -3.5841   4.5315  -0.1708
 ELV  HAC   H   HCH3   0   0.255  -4.3272   1.2788  -2.0472
 ELV  HACA  H   HCH3   0   0.232  -5.2933   2.7446  -2.0612
 ELV  HACB  H   HCH3   0   0.214  -3.5405   2.8481  -2.2105
 ELV  HOAF  H   HOH1   0   0.459  -3.4099   1.2234   3.3929
 ELV  HAJ   H   HCR6   0   0.250   4.1836  -2.3862   2.4322
 ELV  HAK   H   HCR6   0   0.278   6.1271  -0.8502   2.3375
 ELV  HAL   H   HCR6   0   0.242   2.5951  -2.4851   0.5482
 ELV  HAM   H   HCR6   0   0.250   0.3562  -2.5749  -1.5590
 ELV  HAN   H   HCR6   0   0.286  -0.3949   2.1164  -0.2856
 ELV  HAO   H   HCR6   0   0.312  -4.5271  -0.0239   0.2520
 ELV  HAP   H   HCH2   0   0.207  -2.6611   3.0963   2.0891
 ELV  HAPA  H   HCH2   0   0.205  -1.6575   1.6548   2.0325
 ELV  HAQ   H   HCH2   0   0.283   2.9622  -0.5137  -2.6200
 ELV  HAQA  H   HCH2   0   0.272   2.5653  -2.1355  -2.1148
 ELV  HBC   H   HCH1   0   0.257  -5.0598   1.9060   0.2719
 ELV  HBD   H   HCH1   0   0.247  -2.1488   2.5862  -0.1728
 ELV  CLAI  CL  CL     0  -0.064   6.9547   0.9617   0.2848
 ELV  CAB   C   CH3    0  -0.651  -4.4090   3.9202   0.2033
 ELV  FAH   F   F      0  -0.276   4.9405   0.5819  -1.7314

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    1.414  0.020  1.414
 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    1.529  0.020  1.529
 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   deloc     1.242  0.020  1.242
 ELV  CAZ  OAE   double    1.231  0.020  1.231
 ELV  CAP  OAF   single    1.405  0.020  1.405
 ELV  OAF  HOAF  single    0.850  0.020  0.980
 ELV  CAS  OAG   deloc     1.251  0.020  1.251
 ELV  FAH  CAU   single    1.336  0.020  1.336
 ELV  CAT  CLAI  single    1.726  0.020  1.726
 ELV  CAL  CAJ   aromatic  1.386  0.020  1.386
 ELV  CAJ  CAK   aromatic  1.387  0.020  1.387
 ELV  CAJ  HAJ   single    0.930  0.020  1.080
 ELV  CAT  CAK   aromatic  1.384  0.020  1.384
 ELV  CAK  HAK   single    0.930  0.020  1.080
 ELV  CAV  CAL   aromatic  1.392  0.020  1.392
 ELV  CAL  HAL   single    0.930  0.020  1.080
 ELV  CAW  CAM   aromatic  1.371  0.020  1.371
 ELV  CAM  CBA   aromatic  1.404  0.020  1.404
 ELV  CAM  HAM   single    0.930  0.020  1.080
 ELV  CAX  CAN   aromatic  1.381  0.020  1.381
 ELV  CAN  CBB   aromatic  1.406  0.020  1.406
 ELV  CAN  HAN   single    0.930  0.020  1.080
 ELV  NBE  CAO   single    1.349  0.020  1.349
 ELV  CAO  CAY   double    1.362  0.020  1.362
 ELV  CAO  HAO   single    0.930  0.020  1.080
 ELV  CAP  CBD   single    1.523  0.020  1.523
 ELV  CAP  HAP   single    0.970  0.020  1.090
 ELV  CAP  HAPA  single    0.970  0.020  1.090
 ELV  CAQ  CAW   single    1.505  0.020  1.505
 ELV  CAQ  CAV   single    1.510  0.020  1.510
 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    1.521  0.020  1.521
 ELV  CAU  CAT   aromatic  1.387  0.020  1.387
 ELV  CAV  CAU   aromatic  1.384  0.020  1.384
 ELV  CAX  CAW   aromatic  1.411  0.020  1.411
 ELV  CAZ  CAY   single    1.446  0.020  1.446
 ELV  CBA  CAZ   single    1.474  0.020  1.474
 ELV  CBB  CBA   aromatic  1.402  0.020  1.402
 ELV  CBB  NBE   single    1.383  0.020  1.383
 ELV  CBC  CBD   single    1.538  0.020  1.538
 ELV  CBC  HBC   single    0.970  0.020  1.090
 ELV  CBD  NBE   single    1.474  0.020  1.474
 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  108.85  3.000
 ELV  HAAB  CAA  HAA   108.86  3.000
 ELV  HAAA  CAA  HAA   109.05  3.000
 ELV  HAAB  CAA  OAR   106.34  3.000
 ELV  HAAA  CAA  OAR   111.81  3.000
 ELV  HAA   CAA  OAR   111.83  3.000
 ELV  HACB  CAC  HACA  107.65  3.000
 ELV  HACB  CAC  HAC   107.78  3.000
 ELV  HACA  CAC  HAC   107.27  3.000
 ELV  HACB  CAC  CBC   110.73  3.000
 ELV  HACA  CAC  CBC   110.22  3.000
 ELV  HAC   CAC  CBC   112.98  3.000
 ELV  HOAF  OAF  CAP   108.49  3.000
 ELV  HAJ   CAJ  CAL   120.16  3.000
 ELV  HAJ   CAJ  CAK   119.62  3.000
 ELV  CAL   CAJ  CAK   120.22  3.000
 ELV  HAK   CAK  CAT   120.02  3.000
 ELV  HAK   CAK  CAJ   121.01  3.000
 ELV  CAT   CAK  CAJ   118.97  3.000
 ELV  HAL   CAL  CAV   118.72  3.000
 ELV  HAL   CAL  CAJ   119.74  3.000
 ELV  CAV   CAL  CAJ   121.54  3.000
 ELV  HAM   CAM  CBA   117.89  3.000
 ELV  HAM   CAM  CAW   118.94  3.000
 ELV  CBA   CAM  CAW   123.17  3.000
 ELV  HAN   CAN  CBB   120.60  3.000
 ELV  HAN   CAN  CAX   118.95  3.000
 ELV  CBB   CAN  CAX   120.45  3.000
 ELV  HAO   CAO  NBE   115.81  3.000
 ELV  HAO   CAO  CAY   117.69  3.000
 ELV  NBE   CAO  CAY   126.49  3.000
 ELV  HAPA  CAP  HAP   106.49  3.000
 ELV  HAPA  CAP  CBD   108.41  3.000
 ELV  HAP   CAP  CBD   108.86  3.000
 ELV  HAPA  CAP  OAF   111.71  3.000
 ELV  HAP   CAP  OAF   112.10  3.000
 ELV  CBD   CAP  OAF   109.15  3.000
 ELV  HAQA  CAQ  HAQ   106.13  3.000
 ELV  HAQA  CAQ  CAW   108.47  3.000
 ELV  HAQ   CAQ  CAW   110.46  3.000
 ELV  HAQA  CAQ  CAV   108.63  3.000
 ELV  HAQ   CAQ  CAV   110.86  3.000
 ELV  CAW   CAQ  CAV   112.07  3.000
 ELV  CAX   OAR  CAA   119.56  3.000
 ELV  CAY   CAS  OAG   116.11  3.000
 ELV  CAY   CAS  OAD   117.74  3.000
 ELV  OAG   CAS  OAD   126.14  3.000
 ELV  CAU   CAT  CAK   120.14  3.000
 ELV  CAU   CAT  CLAI  119.11  3.000
 ELV  CAK   CAT  CLAI  120.75  3.000
 ELV  CAV   CAU  CAT   121.84  3.000
 ELV  CAV   CAU  FAH   120.04  3.000
 ELV  CAT   CAU  FAH   118.12  3.000
 ELV  CAU   CAV  CAQ   122.44  3.000
 ELV  CAU   CAV  CAL   117.29  3.000
 ELV  CAQ   CAV  CAL   120.27  3.000
 ELV  CAX   CAW  CAQ   120.40  3.000
 ELV  CAX   CAW  CAM   117.65  3.000
 ELV  CAQ   CAW  CAM   121.95  3.000
 ELV  CAW   CAX  OAR   115.27  3.000
 ELV  CAW   CAX  CAN   120.98  3.000
 ELV  OAR   CAX  CAN   123.75  3.000
 ELV  CAZ   CAY  CAS   124.57  3.000
 ELV  CAZ   CAY  CAO   118.66  3.000
 ELV  CAS   CAY  CAO   116.76  3.000
 ELV  CBA   CAZ  CAY   114.31  3.000
 ELV  CBA   CAZ  OAE   120.04  3.000
 ELV  CAY   CAZ  OAE   125.65  3.000
 ELV  CBB   CBA  CAZ   122.78  3.000
 ELV  CBB   CBA  CAM   118.31  3.000
 ELV  CAZ   CBA  CAM   118.91  3.000
 ELV  NBE   CBB  CBA   118.72  3.000
 ELV  NBE   CBB  CAN   121.84  3.000
 ELV  CBA   CBB  CAN   119.44  3.000
 ELV  HBC   CBC  CBD   110.77  3.000
 ELV  HBC   CBC  CAC   108.98  3.000
 ELV  CBD   CBC  CAC   110.79  3.000
 ELV  HBC   CBC  CAB   106.71  3.000
 ELV  CBD   CBC  CAB   109.70  3.000
 ELV  CAC   CBC  CAB   109.80  3.000
 ELV  HBD   CBD  NBE   107.11  3.000
 ELV  HBD   CBD  CBC   104.60  3.000
 ELV  NBE   CBD  CBC   113.13  3.000
 ELV  HBD   CBD  CAP   106.82  3.000
 ELV  NBE   CBD  CAP   109.44  3.000
 ELV  CBC   CBD  CAP   115.12  3.000
 ELV  CBD   NBE  CBB   121.63  3.000
 ELV  CBD   NBE  CAO   119.16  3.000
 ELV  CBB   NBE  CAO   118.95  3.000
 ELV  HABB  CAB  HABA  108.11  3.000
 ELV  HABB  CAB  HAB   107.60  3.000
 ELV  HABA  CAB  HAB   107.19  3.000
 ELV  HABB  CAB  CBC   111.36  3.000
 ELV  HABA  CAB  CBC   112.54  3.000
 ELV  HAB   CAB  CBC   109.85  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  Var_01    CAW  CAQ  CAV  CAL     62.71  30.0  1
 ELV  Var_02    CAV  CAQ  CAW  CAM   -112.95  30.0  2
 ELV  Var_03    CAN  CAX  OAR  CAA      1.99  30.0  2
 ELV  Var_04    CAO  CAY  CAS  OAD   -168.75  30.0  2
 ELV  Var_05    HAA  CAA  OAR  CAX    -62.41  30.0  3
 ELV  Var_06    HAC  CAC  CBC  CAB   -175.06  30.0  3
 ELV  Var_07    HAB  CAB  CBC  CAC     53.12  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  CLAI  0.020
 ELV  plan-1  FAH   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

