# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 16:41:49 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(C)c1c2cc(N[S](=O)(=O)c3ccccc3)cc(c2)C(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
 37N  37N  '3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoic acid'  ligand  42  26  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_37N
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
 37N  CAP  C  CH3   0  -0.771  -4.8424   0.5178   0.5576
 37N  CAK  C  CR5   0   0.427  -3.9844  -0.6153   0.1449
 37N  CAJ  C  CR5   0  -0.179  -2.6381  -0.7642   0.0094
 37N  CAB  C  CR6   0   0.087  -1.5909   0.2339   0.2229
 37N  CAC  C  CR16  0  -0.339  -0.4140  -0.1065   0.8870
 37N  CAD  C  CR6   0   0.323   0.5784   0.8394   1.1032
 37N  NAQ  N  NC1   0  -0.811   1.7576   0.4829   1.8026
 37N  SAR  S  S     0   1.356   3.1579   0.2493   0.9268
 37N  CAS  C  CR6   0  -0.196   2.7995  -1.0419  -0.2285
 37N  CAT  C  CR16  0  -0.224   2.3520  -0.7119  -1.5015
 37N  CAU  C  CR16  0  -0.245   2.0528  -1.7329  -2.3915
 37N  CAV  C  CR16  0  -0.232   2.1977  -3.0591  -2.0071
 37N  CAW  C  CR16  0  -0.239   2.6381  -3.3738  -0.7277
 37N  CAX  C  CR16  0  -0.239   2.9421  -2.3648   0.1726
 37N  OAY  O  OS    0  -0.636   3.3958   1.4685   0.1774
 37N  OAZ  O  OS    0  -0.645   4.1336  -0.2276   1.8890
 37N  CAE  C  CR16  0  -0.280   0.4147   2.1441   0.6596
 37N  CAF  C  CR6   0  -0.059  -0.7473   2.4876  -0.0224
 37N  CAG  C  C     0   0.543  -0.9786   3.8655  -0.5316
 37N  OAH  O  OH1   0  -0.591   0.0169   4.6919  -0.2537
 37N  OAI  O  O     0  -0.432  -1.9708   4.1954  -1.1341
 37N  CAA  C  CR16  0  -0.350  -1.7383   1.5369  -0.2426
 37N  CAN  C  CR5   0   0.261  -2.4913  -2.1212  -0.4098
 37N  CAO  C  CH3   0  -0.763  -1.2388  -2.8599  -0.7213
 37N  NAM  N  N     0  -0.178  -3.6510  -2.6989  -0.5164
 37N  OAL  O  O     0  -0.341  -4.5825  -1.7648  -0.1647
 37N  H1   H  HCH3  0   0.279  -5.6702   0.1776   1.1790
 37N  H2   H  HCH3  0   0.268  -4.2636   1.2435   1.1249
 37N  H3   H  HCH3  0   0.276  -5.2638   1.0301  -0.3088
 37N  H4   H  HCR6  0   0.270  -0.2754  -1.1137   1.2606
 37N  H5   H  HNC1  0   0.423   1.6294  -0.2481   2.4956
 37N  H6   H  HCR6  0   0.287   2.2450   0.3199  -1.8066
 37N  H7   H  HCR6  0   0.277   1.7080  -1.4878  -3.3868
 37N  H8   H  HCR6  0   0.275   1.9666  -3.8513  -2.7067
 37N  H9   H  HCR6  0   0.276   2.7521  -4.4071  -0.4295
 37N  H10  H  HCR6  0   0.287   3.2947  -2.6143   1.1644
 37N  H11  H  HCR6  0   0.280   1.1827   2.8752   0.8638
 37N  H12  H  HOH1  0   0.491  -0.1783   5.5763  -0.5982
 37N  H13  H  HCR6  0   0.270  -2.6257   1.8159  -0.7949
 37N  H14  H  HCH3  0   0.262  -0.7240  -3.1634   0.1913
 37N  H15  H  HCH3  0   0.270  -1.4527  -3.7584  -1.2968
 37N  H16  H  HCH3  0   0.262  -0.5496  -2.2381  -1.2908

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
 37N  CAV  CAU  aromatic  1.388  0.020  1.388
 37N  CAV  CAW  aromatic  1.389  0.020  1.389
 37N  CAU  CAT  aromatic  1.387  0.020  1.387
 37N  CAW  CAX  aromatic  1.386  0.020  1.386
 37N  CAT  CAS  aromatic  1.389  0.020  1.389
 37N  CAX  CAS  aromatic  1.390  0.020  1.390
 37N  CAS  SAR  single    1.769  0.020  1.769
 37N  OAI  CAG  double    1.207  0.020  1.207
 37N  CAG  OAH  single    1.323  0.020  1.323
 37N  CAG  CAF  single    1.487  0.020  1.487
 37N  CAE  CAF  aromatic  1.390  0.020  1.390
 37N  CAE  CAD  aromatic  1.388  0.020  1.388
 37N  CAF  CAA  aromatic  1.391  0.020  1.391
 37N  SAR  OAZ  double    1.451  0.020  1.451
 37N  SAR  NAQ  single    1.668  0.020  1.668
 37N  SAR  OAY  double    1.451  0.020  1.451
 37N  NAQ  CAD  single    1.417  0.020  1.417
 37N  CAD  CAC  aromatic  1.388  0.020  1.388
 37N  CAO  CAN  single    1.487  0.020  1.487
 37N  CAA  CAB  aromatic  1.392  0.020  1.392
 37N  CAC  CAB  aromatic  1.394  0.020  1.394
 37N  CAB  CAJ  single    1.462  0.020  1.462
 37N  CAN  CAJ  aromatic  1.428  0.020  1.428
 37N  CAN  NAM  aromatic  1.300  0.020  1.300
 37N  CAJ  CAK  aromatic  1.361  0.020  1.361
 37N  NAM  OAL  aromatic  1.365  0.020  1.365
 37N  CAK  OAL  aromatic  1.332  0.020  1.332
 37N  CAK  CAP  single    1.480  0.020  1.480
 37N  CAP  H1   single    0.970  0.020  1.090
 37N  CAP  H2   single    0.970  0.020  1.090
 37N  CAP  H3   single    0.970  0.020  1.090
 37N  CAC  H4   single    0.930  0.020  1.080
 37N  NAQ  H5   single    0.890  0.020  1.040
 37N  CAT  H6   single    0.930  0.020  1.080
 37N  CAU  H7   single    0.930  0.020  1.080
 37N  CAV  H8   single    0.930  0.020  1.080
 37N  CAW  H9   single    0.930  0.020  1.080
 37N  CAX  H10  single    0.930  0.020  1.080
 37N  CAE  H11  single    0.930  0.020  1.080
 37N  OAH  H12  single    0.850  0.020  0.980
 37N  CAA  H13  single    0.930  0.020  1.080
 37N  CAO  H14  single    0.970  0.020  1.090
 37N  CAO  H15  single    0.970  0.020  1.090
 37N  CAO  H16  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
 37N  H3   CAP  H2   107.84  3.000
 37N  H3   CAP  H1   107.82  3.000
 37N  H2   CAP  H1   108.37  3.000
 37N  H3   CAP  CAK  111.21  3.000
 37N  H2   CAP  CAK  110.35  3.000
 37N  H1   CAP  CAK  111.13  3.000
 37N  OAL  CAK  CAJ  109.06  3.000
 37N  OAL  CAK  CAP  117.72  3.000
 37N  CAJ  CAK  CAP  133.22  3.000
 37N  CAN  CAJ  CAB  128.17  3.000
 37N  CAN  CAJ  CAK  103.58  3.000
 37N  CAB  CAJ  CAK  128.24  3.000
 37N  CAA  CAB  CAC  118.53  3.000
 37N  CAC  CAB  CAJ  120.51  3.000
 37N  CAA  CAB  CAJ  120.96  3.000
 37N  H4   CAC  CAD  119.24  3.000
 37N  H4   CAC  CAB  119.97  3.000
 37N  CAD  CAC  CAB  120.78  3.000
 37N  CAE  CAD  NAQ  119.52  3.000
 37N  NAQ  CAD  CAC  120.04  3.000
 37N  CAE  CAD  CAC  120.43  3.000
 37N  H5   NAQ  SAR  111.32  3.000
 37N  H5   NAQ  CAD  114.40  3.000
 37N  SAR  NAQ  CAD  118.35  3.000
 37N  OAZ  SAR  OAY  120.57  3.000
 37N  OAY  SAR  CAS  108.01  3.000
 37N  OAZ  SAR  CAS  109.23  3.000
 37N  OAY  SAR  NAQ  106.93  3.000
 37N  OAZ  SAR  NAQ  105.21  3.000
 37N  CAS  SAR  NAQ  105.96  3.000
 37N  CAX  CAS  CAT  121.58  3.000
 37N  CAX  CAS  SAR  119.04  3.000
 37N  CAT  CAS  SAR  119.36  3.000
 37N  H6   CAT  CAU  120.00  3.000
 37N  H6   CAT  CAS  121.14  3.000
 37N  CAU  CAT  CAS  118.85  3.000
 37N  H7   CAU  CAV  120.30  3.000
 37N  H7   CAU  CAT  119.50  3.000
 37N  CAV  CAU  CAT  120.20  3.000
 37N  H8   CAV  CAW  119.83  3.000
 37N  H8   CAV  CAU  119.88  3.000
 37N  CAW  CAV  CAU  120.30  3.000
 37N  H9   CAW  CAX  119.56  3.000
 37N  H9   CAW  CAV  120.25  3.000
 37N  CAX  CAW  CAV  120.19  3.000
 37N  H10  CAX  CAW  119.94  3.000
 37N  H10  CAX  CAS  121.18  3.000
 37N  CAW  CAX  CAS  118.88  3.000
 37N  H11  CAE  CAF  121.33  3.000
 37N  H11  CAE  CAD  119.48  3.000
 37N  CAF  CAE  CAD  119.19  3.000
 37N  CAA  CAF  CAG  117.92  3.000
 37N  CAA  CAF  CAE  120.28  3.000
 37N  CAG  CAF  CAE  121.79  3.000
 37N  OAI  CAG  OAH  123.55  3.000
 37N  OAH  CAG  CAF  112.94  3.000
 37N  OAI  CAG  CAF  123.52  3.000
 37N  H12  OAH  CAG  110.11  3.000
 37N  H13  CAA  CAF  119.28  3.000
 37N  H13  CAA  CAB  119.95  3.000
 37N  CAF  CAA  CAB  120.77  3.000
 37N  NAM  CAN  CAO  120.89  3.000
 37N  NAM  CAN  CAJ  110.77  3.000
 37N  CAO  CAN  CAJ  128.33  3.000
 37N  H16  CAO  H15  108.61  3.000
 37N  H16  CAO  H14  107.32  3.000
 37N  H15  CAO  H14  107.78  3.000
 37N  H16  CAO  CAN  111.04  3.000
 37N  H15  CAO  CAN  110.82  3.000
 37N  H14  CAO  CAN  111.13  3.000
 37N  OAL  NAM  CAN  106.47  3.000
 37N  NAM  OAL  CAK  110.11  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
 37N  CONST_03  NAM  CAN  CAJ  CAK     0.00   0.0  0
 37N  CONST_04  CAN  NAM  OAL  CAK     0.00   0.0  0
 37N  CONST_05  CAF  CAA  CAB  CAJ   180.00   0.0  0
 37N  CONST_06  CAD  CAC  CAB  CAJ   180.00   0.0  0
 37N  CONST_07  OAL  NAM  CAN  CAJ     0.00   0.0  0
 37N  CONST_08  NAM  OAL  CAK  CAJ     0.00   0.0  0
 37N  CONST_09  CAE  CAF  CAA  CAB     0.00   0.0  0
 37N  CONST_10  CAE  CAD  CAC  CAB     0.00   0.0  0
 37N  CONST_11  NAM  CAN  CAJ  CAB   180.00   0.0  0
 37N  CONST_12  OAL  CAK  CAJ  CAB   180.00   0.0  0
 37N  CONST_13  CAF  CAE  CAD  CAC     0.00   0.0  0
 37N  CONST_14  CAF  CAA  CAB  CAC     0.00   0.0  0
 37N  CONST_16  CAA  CAF  CAE  CAD     0.00   0.0  0
 37N  CONST_17  CAA  CAB  CAC  CAD     0.00   0.0  0
 37N  CONST_18  CAV  CAU  CAT  CAS     0.00   0.0  0
 37N  CONST_19  CAV  CAW  CAX  CAS     0.00   0.0  0
 37N  CONST_20  CAW  CAV  CAU  CAT     0.00   0.0  0
 37N  CONST_21  CAW  CAX  CAS  CAT     0.00   0.0  0
 37N  CONST_22  CAX  CAW  CAV  CAU     0.00   0.0  0
 37N  CONST_23  CAX  CAS  CAT  CAU     0.00   0.0  0
 37N  CONST_25  OAL  CAK  CAJ  CAN     0.00   0.0  0
 37N  CONST_26  CAB  CAJ  CAK  CAP     0.00   0.0  0
 37N  CONST_27  CAN  CAJ  CAK  CAP   180.00   0.0  0
 37N  CONST_28  NAM  OAL  CAK  CAP   180.00   0.0  0
 37N  CONST_29  CAO  CAN  CAJ  CAK   180.00   0.0  0
 37N  CONST_30  CAG  CAF  CAA  CAB   180.00   0.0  0
 37N  CONST_31  NAQ  CAD  CAC  CAB   180.00   0.0  0
 37N  CONST_32  CAO  CAN  CAJ  CAB     0.00   0.0  0
 37N  CONST_33  CAG  CAF  CAE  CAD   180.00   0.0  0
 37N  CONST_34  CAF  CAE  CAD  NAQ   180.00   0.0  0
 37N  CONST_35  CAU  CAT  CAS  SAR   180.00   0.0  0
 37N  CONST_36  CAW  CAX  CAS  SAR   180.00   0.0  0
 37N  CONST_37  OAL  NAM  CAN  CAO   180.00   0.0  0
 37N  CONST_38  H13  CAA  CAB  CAJ     0.00   0.0  0
 37N  CONST_39  H4   CAC  CAB  CAJ     0.00   0.0  0
 37N  CONST_40  H11  CAE  CAD  CAC   180.00   0.0  0
 37N  CONST_41  H7   CAU  CAT  CAS   180.00   0.0  0
 37N  CONST_42  H9   CAW  CAX  CAS   180.00   0.0  0
 37N  CONST_43  H8   CAV  CAU  CAT   180.00   0.0  0
 37N  CONST_44  H10  CAX  CAS  CAT   180.00   0.0  0
 37N  CONST_45  H6   CAT  CAU  CAV   180.00   0.0  0
 37N  CONST_49  H12  OAH  CAG  CAF   180.00   0.0  0
 37N  Var_01    CAS  SAR  NAQ  CAD   -58.84  30.0  1
 37N  Var_02    CAT  CAS  SAR  NAQ    92.91  30.0  2
 37N  Var_03    OAI  CAG  CAF  CAE   179.52  30.0  2
 37N  Var_04    H14  CAO  CAN  CAJ    77.67  30.0  2
 37N  Var_05    H1   CAP  CAK  CAJ  -140.86  30.0  2

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
 37N  plan-1  CAP  0.020
 37N  plan-1  CAK  0.020
 37N  plan-1  CAJ  0.020
 37N  plan-1  CAB  0.020
 37N  plan-1  CAN  0.020
 37N  plan-1  CAO  0.020
 37N  plan-1  NAM  0.020
 37N  plan-1  OAL  0.020
 37N  plan-2  SAR  0.020
 37N  plan-2  CAS  0.020
 37N  plan-2  CAT  0.020
 37N  plan-2  CAU  0.020
 37N  plan-2  CAV  0.020
 37N  plan-2  CAW  0.020
 37N  plan-2  CAX  0.020
 37N  plan-2  H6   0.020
 37N  plan-2  H7   0.020
 37N  plan-2  H8   0.020
 37N  plan-2  H9   0.020
 37N  plan-2  H10  0.020
 37N  plan-3  CAJ  0.020
 37N  plan-3  CAB  0.020
 37N  plan-3  CAC  0.020
 37N  plan-3  CAD  0.020
 37N  plan-3  NAQ  0.020
 37N  plan-3  CAE  0.020
 37N  plan-3  CAF  0.020
 37N  plan-3  CAG  0.020
 37N  plan-3  CAA  0.020
 37N  plan-3  H4   0.020
 37N  plan-3  H11  0.020
 37N  plan-3  H13  0.020
 37N  plan-4  CAD  0.020
 37N  plan-4  NAQ  0.020
 37N  plan-4  SAR  0.020
 37N  plan-4  H5   0.020
 37N  plan-5  CAF  0.020
 37N  plan-5  CAG  0.020
 37N  plan-5  OAH  0.020
 37N  plan-5  OAI  0.020
 37N  plan-5  H12  0.020

