# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 05:30:28 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: 4-chloro-2-{[3-(decyloxy)-5-hydroxybenzyl]oxy}-5-sulfamoylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCOc1cc(O)cc(COc2cc(Cl)c(cc2C(O)=O)[S](N)(=O)=O)c1
#
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
 63D  63D  '4-chloro-2-{[3-(decyloxy)-5-hydroxybenzyl]oxy}-5-sulfamoylbenzoic acid'  ligand  66  34  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_63D
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
 63D  OAC  O   O     0  -0.418    2.1018   0.7108  -2.4422
 63D  CAZ  C   C     0   0.533    3.3047   0.7363  -2.3976
 63D  OAF  O   OH1   0  -0.594    4.0677   0.9633  -3.4613
 63D  CBF  C   CR6   0  -0.162    4.1166   0.5424  -1.1690
 63D  CAM  C   CR16  0  -0.252    5.3899   1.0881  -1.0939
 63D  CBG  C   CR6   0  -0.175    6.1673   0.9824   0.0478
 63D  SBH  S   S     0   1.379    7.7916   1.6913   0.0329
 63D  OAD  O   OS    0  -0.656    8.7601   0.7078   0.4850
 63D  OAE  O   OS    0  -0.645    7.9700   2.2852  -1.2838
 63D  NAB  N   NC2   0  -0.882    7.6780   2.8256   1.2151
 63D  CBD  C   CR6   0   0.011    5.6540   0.2910   1.1433
 63D  CL1  CL  CL    0  -0.071    6.5476   0.1105   2.5989
 63D  CAL  C   CR16  0  -0.333    4.3952  -0.2730   1.0938
 63D  CBE  C   CR6   0   0.428    3.6103  -0.1595  -0.0564
 63D  OAY  O   O2    0  -0.423    2.4109  -0.7083  -0.1610
 63D  CAW  C   CH2   0  -0.303    1.8662  -1.4419   0.9391
 63D  CBB  C   CR6   0   0.143    0.5297  -1.9567   0.5005
 63D  CAK  C   CR16  0  -0.421   -0.6119  -1.2248   0.7699
 63D  CAI  C   CR16  0  -0.453    0.4579  -3.1562  -0.2029
 63D  CBA  C   CR6   0   0.396   -0.7790  -3.6172  -0.6330
 63D  OAG  O   OH1   0  -0.630   -0.9270  -4.7702  -1.3122
 63D  CAJ  C   CR16  0  -0.479   -1.9407  -2.8901  -0.3687
 63D  CBC  C   CR6   0   0.419   -1.8544  -1.6937   0.3321
 63D  OAX  O   O2    0  -0.477   -2.9138  -0.9242   0.6324
 63D  CAV  C   CH2   0  -0.172   -4.2097  -1.3255   0.2111
 63D  CAU  C   CH2   0  -0.455   -5.1952  -0.2539   0.6259
 63D  CAT  C   CH2   0  -0.425   -6.6191  -0.6128   0.2177
 63D  CAS  C   CH2   0  -0.412   -7.6209   0.4859   0.5506
 63D  CAR  C   CH2   0  -0.412   -9.0467   0.1365   0.1438
 63D  CAQ  C   CH2   0  -0.411  -10.0440   1.2535   0.4252
 63D  CAP  C   CH2   0  -0.411  -11.4675   0.9060   0.0078
 63D  CAO  C   CH2   0  -0.406  -12.4623   2.0331   0.2558
 63D  CAN  C   CH2   0  -0.419  -13.8832   1.6870  -0.1723
 63D  CAA  C   CH3   0  -0.661  -14.8673   2.8253   0.0597
 63D  H1   H   HOH1  0   0.489    3.5083   1.1368  -4.2331
 63D  H2   H   HCR6  0   0.301    5.7841   1.6273  -1.9430
 63D  H3   H   HNC2  0   0.423    8.5635   2.9873   1.6826
 63D  H4   H   HNC2  0   0.421    7.2568   3.6937   0.9040
 63D  H5   H   HCR6  0   0.324    4.0358  -0.8058   1.9619
 63D  H6   H   HCH2  0   0.260    2.5309  -2.2697   1.2034
 63D  H7   H   HCH2  0   0.263    1.7670  -0.7885   1.8100
 63D  H8   H   HCR6  0   0.258   -0.5557  -0.2926   1.3191
 63D  H9   H   HCR6  0   0.267    1.3591  -3.7253  -0.4031
 63D  H10  H   HOH1  0   0.476   -0.0727  -5.1982  -1.4374
 63D  H11  H   HCR6  0   0.287   -2.8872  -3.2838  -0.7146
 63D  H12  H   HCH2  0   0.221   -4.2325  -1.4551  -0.8771
 63D  H13  H   HCH2  0   0.222   -4.4753  -2.2883   0.6635
 63D  H14  H   HCH2  0   0.229   -5.1466  -0.1099   1.7092
 63D  H15  H   HCH2  0   0.228   -4.9097   0.6959   0.1641
 63D  H16  H   HCH2  0   0.215   -6.6526  -0.8136  -0.8585
 63D  H17  H   HCH2  0   0.217   -6.9213  -1.5429   0.7104
 63D  H18  H   HCH2  0   0.210   -7.5880   0.6962   1.6250
 63D  H19  H   HCH2  0   0.210   -7.3169   1.4120   0.0506
 63D  H20  H   HCH2  0   0.207   -9.0692  -0.1047  -0.9247
 63D  H21  H   HCH2  0   0.208   -9.3628  -0.7738   0.6654
 63D  H22  H   HCH2  0   0.207  -10.0263   1.4976   1.4930
 63D  H23  H   HCH2  0   0.206   -9.7242   2.1619  -0.0976
 63D  H24  H   HCH2  0   0.206  -11.4783   0.6436  -1.0559
 63D  H25  H   HCH2  0   0.206  -11.7952   0.0077   0.5430
 63D  H26  H   HCH2  0   0.206  -12.4574   2.2962   1.3194
 63D  H27  H   HCH2  0   0.205  -12.1318   2.9313  -0.2783
 63D  H28  H   HCH2  0   0.209  -13.8838   1.4138  -1.2321
 63D  H29  H   HCH2  0   0.210  -14.2176   0.7964   0.3691
 63D  H30  H   HCH3  0   0.215  -14.9222   3.0907   1.1171
 63D  H31  H   HCH3  0   0.215  -14.5679   3.7213  -0.4875
 63D  H32  H   HCH3  0   0.225  -15.8734   2.5594  -0.2668

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
 63D  CAP  CAO  single    1.524  0.020  1.524
 63D  CAP  CAQ  single    1.524  0.020  1.524
 63D  CAO  CAN  single    1.524  0.020  1.524
 63D  CAA  CAN  single    1.522  0.020  1.522
 63D  CAQ  CAR  single    1.524  0.020  1.524
 63D  CAR  CAS  single    1.523  0.020  1.523
 63D  CAS  CAT  single    1.524  0.020  1.524
 63D  CAT  CAU  single    1.524  0.020  1.524
 63D  CAU  CAV  single    1.514  0.020  1.514
 63D  CAV  OAX  single    1.421  0.020  1.421
 63D  OAX  CBC  single    1.343  0.020  1.343
 63D  CBC  CAK  aromatic  1.398  0.020  1.398
 63D  CBC  CAJ  aromatic  1.389  0.020  1.389
 63D  CAK  CBB  aromatic  1.383  0.020  1.383
 63D  CAJ  CBA  aromatic  1.396  0.020  1.396
 63D  CBB  CAW  single    1.498  0.020  1.498
 63D  CBB  CAI  aromatic  1.392  0.020  1.392
 63D  CBA  CAI  aromatic  1.388  0.020  1.388
 63D  CBA  OAG  single    1.346  0.020  1.346
 63D  OAC  CAZ  double    1.204  0.020  1.204
 63D  OAF  CAZ  single    1.329  0.020  1.329
 63D  CAW  OAY  single    1.430  0.020  1.430
 63D  CAZ  CBF  single    1.485  0.020  1.485
 63D  CBF  CAM  aromatic  1.387  0.020  1.387
 63D  CBF  CBE  aromatic  1.410  0.020  1.410
 63D  OAY  CBE  single    1.323  0.020  1.323
 63D  CAM  CBG  aromatic  1.385  0.020  1.385
 63D  CBE  CAL  aromatic  1.397  0.020  1.397
 63D  NAB  SBH  single    1.642  0.020  1.642
 63D  OAD  SBH  double    1.452  0.020  1.452
 63D  CBG  SBH  single    1.772  0.020  1.772
 63D  CBG  CBD  aromatic  1.393  0.020  1.393
 63D  SBH  OAE  double    1.455  0.020  1.455
 63D  CAL  CBD  aromatic  1.380  0.020  1.380
 63D  CBD  CL1  single    1.718  0.020  1.718
 63D  OAF  H1   single    0.850  0.020  0.980
 63D  CAM  H2   single    0.930  0.020  1.080
 63D  NAB  H3   single    0.890  0.020  1.040
 63D  NAB  H4   single    0.890  0.020  1.040
 63D  CAL  H5   single    0.930  0.020  1.080
 63D  CAW  H6   single    0.970  0.020  1.090
 63D  CAW  H7   single    0.970  0.020  1.090
 63D  CAK  H8   single    0.930  0.020  1.080
 63D  CAI  H9   single    0.930  0.020  1.080
 63D  OAG  H10  single    0.850  0.020  0.980
 63D  CAJ  H11  single    0.930  0.020  1.080
 63D  CAV  H12  single    0.970  0.020  1.090
 63D  CAV  H13  single    0.970  0.020  1.090
 63D  CAU  H14  single    0.970  0.020  1.090
 63D  CAU  H15  single    0.970  0.020  1.090
 63D  CAT  H16  single    0.970  0.020  1.090
 63D  CAT  H17  single    0.970  0.020  1.090
 63D  CAS  H18  single    0.970  0.020  1.090
 63D  CAS  H19  single    0.970  0.020  1.090
 63D  CAR  H20  single    0.970  0.020  1.090
 63D  CAR  H21  single    0.970  0.020  1.090
 63D  CAQ  H22  single    0.970  0.020  1.090
 63D  CAQ  H23  single    0.970  0.020  1.090
 63D  CAP  H24  single    0.970  0.020  1.090
 63D  CAP  H25  single    0.970  0.020  1.090
 63D  CAO  H26  single    0.970  0.020  1.090
 63D  CAO  H27  single    0.970  0.020  1.090
 63D  CAN  H28  single    0.970  0.020  1.090
 63D  CAN  H29  single    0.970  0.020  1.090
 63D  CAA  H30  single    0.970  0.020  1.090
 63D  CAA  H31  single    0.970  0.020  1.090
 63D  CAA  H32  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
 63D  CBF  CAZ  OAF  111.75  3.000
 63D  CBF  CAZ  OAC  125.03  3.000
 63D  OAF  CAZ  OAC  123.21  3.000
 63D  H1   OAF  CAZ  109.68  3.000
 63D  CBE  CBF  CAM  118.86  3.000
 63D  CBE  CBF  CAZ  121.44  3.000
 63D  CAM  CBF  CAZ  119.68  3.000
 63D  H2   CAM  CBG  118.75  3.000
 63D  H2   CAM  CBF  119.25  3.000
 63D  CBG  CAM  CBF  121.99  3.000
 63D  CBD  CBG  SBH  122.87  3.000
 63D  CBD  CBG  CAM  118.62  3.000
 63D  SBH  CBG  CAM  118.48  3.000
 63D  NAB  SBH  OAE  112.20  3.000
 63D  OAE  SBH  OAD  118.44  3.000
 63D  NAB  SBH  OAD  106.84  3.000
 63D  OAE  SBH  CBG  106.45  3.000
 63D  OAD  SBH  CBG  109.73  3.000
 63D  NAB  SBH  CBG  101.94  3.000
 63D  H4   NAB  H3   111.57  3.000
 63D  H4   NAB  SBH  113.53  3.000
 63D  H3   NAB  SBH  112.43  3.000
 63D  CAL  CBD  CL1  117.51  3.000
 63D  CL1  CBD  CBG  121.79  3.000
 63D  CAL  CBD  CBG  120.70  3.000
 63D  H5   CAL  CBE  120.98  3.000
 63D  H5   CAL  CBD  118.44  3.000
 63D  CBE  CAL  CBD  120.58  3.000
 63D  OAY  CBE  CAL  122.73  3.000
 63D  CAL  CBE  CBF  119.24  3.000
 63D  OAY  CBE  CBF  118.02  3.000
 63D  CAW  OAY  CBE  119.82  3.000
 63D  H7   CAW  H6   108.35  3.000
 63D  H7   CAW  CBB  110.96  3.000
 63D  H6   CAW  CBB  110.66  3.000
 63D  H7   CAW  OAY  109.92  3.000
 63D  H6   CAW  OAY  110.03  3.000
 63D  CBB  CAW  OAY  106.91  3.000
 63D  CAI  CBB  CAK  120.79  3.000
 63D  CAI  CBB  CAW  119.34  3.000
 63D  CAK  CBB  CAW  119.85  3.000
 63D  H8   CAK  CBC  119.56  3.000
 63D  H8   CAK  CBB  120.76  3.000
 63D  CBC  CAK  CBB  119.68  3.000
 63D  H9   CAI  CBA  120.59  3.000
 63D  H9   CAI  CBB  120.16  3.000
 63D  CBA  CAI  CBB  119.24  3.000
 63D  CAJ  CBA  OAG  116.75  3.000
 63D  OAG  CBA  CAI  122.59  3.000
 63D  CAJ  CBA  CAI  120.66  3.000
 63D  H10  OAG  CBA  110.39  3.000
 63D  H11  CAJ  CBC  121.94  3.000
 63D  H11  CAJ  CBA  118.57  3.000
 63D  CBC  CAJ  CBA  119.50  3.000
 63D  OAX  CBC  CAJ  123.86  3.000
 63D  CAJ  CBC  CAK  120.13  3.000
 63D  OAX  CBC  CAK  116.01  3.000
 63D  CAV  OAX  CBC  119.42  3.000
 63D  H13  CAV  H12  107.50  3.000
 63D  H13  CAV  CAU  110.54  3.000
 63D  H12  CAV  CAU  110.01  3.000
 63D  H13  CAV  OAX  110.29  3.000
 63D  H12  CAV  OAX  110.29  3.000
 63D  CAU  CAV  OAX  108.22  3.000
 63D  H15  CAU  H14  106.99  3.000
 63D  H15  CAU  CAT  109.58  3.000
 63D  H14  CAU  CAT  109.74  3.000
 63D  H15  CAU  CAV  109.21  3.000
 63D  H14  CAU  CAV  109.61  3.000
 63D  CAT  CAU  CAV  111.60  3.000
 63D  H17  CAT  H16  106.14  3.000
 63D  H17  CAT  CAS  109.43  3.000
 63D  H16  CAT  CAS  109.07  3.000
 63D  H17  CAT  CAU  109.71  3.000
 63D  H16  CAT  CAU  109.57  3.000
 63D  CAS  CAT  CAU  112.70  3.000
 63D  H19  CAS  H18  106.08  3.000
 63D  H19  CAS  CAR  109.38  3.000
 63D  H18  CAS  CAR  109.52  3.000
 63D  H19  CAS  CAT  109.11  3.000
 63D  H18  CAS  CAT  109.46  3.000
 63D  CAR  CAS  CAT  113.06  3.000
 63D  H21  CAR  H20  105.99  3.000
 63D  H21  CAR  CAQ  109.41  3.000
 63D  H20  CAR  CAQ  109.15  3.000
 63D  H21  CAR  CAS  109.48  3.000
 63D  H20  CAR  CAS  109.28  3.000
 63D  CAQ  CAR  CAS  113.28  3.000
 63D  H23  CAQ  H22  106.00  3.000
 63D  H23  CAQ  CAP  109.33  3.000
 63D  H22  CAQ  CAP  109.45  3.000
 63D  H23  CAQ  CAR  109.18  3.000
 63D  H22  CAQ  CAR  109.44  3.000
 63D  CAP  CAQ  CAR  113.19  3.000
 63D  H25  CAP  H24  105.95  3.000
 63D  H25  CAP  CAO  109.37  3.000
 63D  H24  CAP  CAO  109.19  3.000
 63D  H25  CAP  CAQ  109.43  3.000
 63D  H24  CAP  CAQ  109.26  3.000
 63D  CAO  CAP  CAQ  113.37  3.000
 63D  H27  CAO  H26  105.95  3.000
 63D  H27  CAO  CAN  109.29  3.000
 63D  H26  CAO  CAN  109.36  3.000
 63D  H27  CAO  CAP  109.27  3.000
 63D  H26  CAO  CAP  109.43  3.000
 63D  CAN  CAO  CAP  113.27  3.000
 63D  H29  CAN  H28  106.01  3.000
 63D  H29  CAN  CAA  109.60  3.000
 63D  H28  CAN  CAA  109.50  3.000
 63D  H29  CAN  CAO  109.31  3.000
 63D  H28  CAN  CAO  109.22  3.000
 63D  CAA  CAN  CAO  112.96  3.000
 63D  H32  CAA  H31  107.64  3.000
 63D  H32  CAA  H30  107.63  3.000
 63D  H31  CAA  H30  107.44  3.000
 63D  H32  CAA  CAN  111.62  3.000
 63D  H31  CAA  CAN  111.10  3.000
 63D  H30  CAA  CAN  111.22  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
 63D  CONST_01  CBD  CBG  CAM  CBF     0.00   0.0  0
 63D  CONST_02  CBD  CAL  CBE  CBF     0.00   0.0  0
 63D  CONST_03  CAL  CBE  CBF  CAM     0.00   0.0  0
 63D  CONST_04  CAL  CBD  CBG  CAM     0.00   0.0  0
 63D  CONST_05  CBE  CBF  CAM  CBG     0.00   0.0  0
 63D  CONST_06  CBE  CAL  CBD  CBG     0.00   0.0  0
 63D  CONST_07  CAJ  CBC  CAK  CBB     0.00   0.0  0
 63D  CONST_08  CAJ  CBA  CAI  CBB     0.00   0.0  0
 63D  CONST_09  CBA  CAJ  CBC  CAK     0.00   0.0  0
 63D  CONST_10  CBA  CAI  CBB  CAK     0.00   0.0  0
 63D  CONST_11  CBC  CAK  CBB  CAI     0.00   0.0  0
 63D  CONST_12  CBC  CAJ  CBA  CAI     0.00   0.0  0
 63D  CONST_13  CBG  CAM  CBF  CAZ   180.00   0.0  0
 63D  CONST_14  CAL  CBE  CBF  CAZ   180.00   0.0  0
 63D  CONST_15  SBH  CBG  CAM  CBF   180.00   0.0  0
 63D  CONST_16  OAY  CBE  CBF  CAM   180.00   0.0  0
 63D  CONST_17  CL1  CBD  CBG  CAM   180.00   0.0  0
 63D  CONST_18  CAL  CBD  CBG  SBH   180.00   0.0  0
 63D  CONST_19  OAY  CBE  CAL  CBD   180.00   0.0  0
 63D  CONST_20  CBE  CAL  CBD  CL1   180.00   0.0  0
 63D  CONST_21  CBC  CAK  CBB  CAW   180.00   0.0  0
 63D  CONST_22  CBA  CAI  CBB  CAW   180.00   0.0  0
 63D  CONST_23  OAX  CBC  CAK  CBB   180.00   0.0  0
 63D  CONST_24  OAG  CBA  CAI  CBB   180.00   0.0  0
 63D  CONST_25  OAX  CBC  CAJ  CBA   180.00   0.0  0
 63D  CONST_26  CBC  CAJ  CBA  OAG   180.00   0.0  0
 63D  CONST_27  H5   CAL  CBE  CBF   180.00   0.0  0
 63D  CONST_28  H2   CAM  CBG  CBD   180.00   0.0  0
 63D  CONST_29  H11  CAJ  CBC  CAK   180.00   0.0  0
 63D  CONST_30  H9   CAI  CBB  CAK   180.00   0.0  0
 63D  CONST_31  H8   CAK  CBB  CAI   180.00   0.0  0
 63D  CONST_32  H1   OAF  CAZ  CBF   180.00   0.0  0
 63D  Var_01    CAM  CBF  CAZ  OAC  -154.68  30.0  2
 63D  Var_02    NAB  SBH  CBG  CAM   117.96  30.0  2
 63D  Var_03    CBB  CAW  OAY  CBE  -178.68  30.0  1
 63D  Var_04    CAK  CBB  CAW  OAY   -93.32  30.0  2
 63D  Var_05    CAU  CAV  OAX  CBC  -177.50  30.0  1
 63D  Var_06    H3   NAB  SBH  CBG   149.73  30.0  3
 63D  Var_07    CAT  CAU  CAV  OAX  -179.62  30.0  2
 63D  Var_08    CAS  CAT  CAU  CAV  -176.65  30.0  1
 63D  Var_09    CAR  CAS  CAT  CAU   179.90  30.0  1
 63D  Var_10    CAQ  CAR  CAS  CAT  -177.77  30.0  2
 63D  Var_11    CAP  CAQ  CAR  CAS   179.56  30.0  1
 63D  Var_12    CAO  CAP  CAQ  CAR  -178.58  30.0  1
 63D  Var_13    CAN  CAO  CAP  CAQ   179.56  30.0  3
 63D  Var_14    CAA  CAN  CAO  CAP  -179.16  30.0  3
 63D  Var_15    H30  CAA  CAN  CAO   -60.57  30.0  3

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
 63D  plan-1  CAZ  0.020
 63D  plan-1  CBF  0.020
 63D  plan-1  CAM  0.020
 63D  plan-1  CBG  0.020
 63D  plan-1  SBH  0.020
 63D  plan-1  CBD  0.020
 63D  plan-1  CL1  0.020
 63D  plan-1  CAL  0.020
 63D  plan-1  CBE  0.020
 63D  plan-1  OAY  0.020
 63D  plan-1  H2   0.020
 63D  plan-1  H5   0.020
 63D  plan-2  CAW  0.020
 63D  plan-2  CBB  0.020
 63D  plan-2  CAK  0.020
 63D  plan-2  CAI  0.020
 63D  plan-2  CBA  0.020
 63D  plan-2  OAG  0.020
 63D  plan-2  CAJ  0.020
 63D  plan-2  CBC  0.020
 63D  plan-2  OAX  0.020
 63D  plan-2  H8   0.020
 63D  plan-2  H9   0.020
 63D  plan-2  H11  0.020
 63D  plan-3  OAC  0.020
 63D  plan-3  CAZ  0.020
 63D  plan-3  OAF  0.020
 63D  plan-3  CBF  0.020
 63D  plan-3  H1   0.020

