# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 23:03:23 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 5-bromanyl-2-methoxy-~{N}-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
#
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
 8PX  8PX  5-bromanyl-2-methoxy-~{N}-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide  ligand  40  25  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8PX
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
 8PX  CAY   C   CH3   0  -0.445   1.8346   1.6035  -2.5991
 8PX  OAI   O   O2    0  -0.459   1.7343   1.4427  -1.1953
 8PX  CAD   C   CR6   0   0.416   2.0285   0.2588  -0.6552
 8PX  CAE   C   CR16  0  -0.484   2.5231  -0.8173  -1.3767
 8PX  CAF   C   CR56  0   0.462   2.7770  -1.9709  -0.6483
 8PX  OAG   O   O     0  -0.373   3.2500  -3.1284  -1.1220
 8PX  NAL   N   N     0  -0.160   3.3656  -4.0210  -0.0725
 8PX  CAJ   C   CR5   0   0.243   2.9755  -3.4225   1.0074
 8PX  CAK   C   CH3   0  -0.742   2.9724  -4.1055   2.3246
 8PX  CAA   C   CR56  0  -0.138   2.5753  -2.0806   0.7158
 8PX  CAB   C   CR16  0  -0.324   2.0923  -0.9912   1.4369
 8PX  CAC   C   CR6   0   0.180   1.8118   0.1689   0.7509
 8PX  NAH   N   NC1   0  -0.793   1.2922   1.2819   1.4572
 8PX  SAM   S   S     0   1.369  -0.3400   1.3160   1.7698
 8PX  OAN   O   OS    0  -0.636  -0.6901   0.0181   2.3177
 8PX  OAO   O   OS    0  -0.644  -0.5808   2.5115   2.5523
 8PX  CAP   C   CR6   0  -0.310  -1.1496   1.4494   0.1973
 8PX  CAU   C   CR16  0  -0.197  -1.8870   0.3696  -0.2608
 8PX  CAT   C   CR6   0  -0.131  -2.5009   0.4499  -1.4999
 8PX  BRAX  BR  BR    0  -0.033  -3.5047  -1.0123  -2.1385
 8PX  CAS   C   CR16  0  -0.196  -2.3787   1.5951  -2.2696
 8PX  CAR   C   CR16  0  -0.377  -1.6359   2.6710  -1.8091
 8PX  CAQ   C   CR6   0   0.474  -1.0037   2.6137  -0.5702
 8PX  OAV   O   O2    0  -0.458  -0.2470   3.5841  -0.0627
 8PX  CAW   C   CH3   0  -0.445  -0.0090   4.7506  -0.8355
 8PX  H1    H   HCH3  0   0.245   2.8620   1.4775  -2.9471
 8PX  H2    H   HCH3  0   0.239   1.1846   0.9044  -3.1299
 8PX  H3    H   HCH3  0   0.264   1.5124   2.6181  -2.8156
 8PX  H4    H   HCR6  0   0.304   2.7024  -0.7762  -2.4418
 8PX  H5    H   HCH3  0   0.264   3.6002  -3.5668   3.0346
 8PX  H6    H   HCH3  0   0.264   1.9629  -4.1312   2.7358
 8PX  H7    H   HCH3  0   0.266   3.3388  -5.1261   2.2403
 8PX  H8    H   HCR6  0   0.277   1.9433  -1.0388   2.5070
 8PX  H9    H   HNC1  0   0.420   1.6463   2.1916   1.1777
 8PX  H10   H   HCR6  0   0.305  -1.9719  -0.5210   0.3463
 8PX  H11   H   HCR6  0   0.295  -2.8551   1.6682  -3.2380
 8PX  H12   H   HCR6  0   0.307  -1.5560   3.5463  -2.4384
 8PX  H13   H   HCH3  0   0.245  -0.9343   5.2918  -1.0402
 8PX  H14   H   HCH3  0   0.272   0.6469   5.3795  -0.2410
 8PX  H15   H   HCH3  0   0.235   0.4848   4.5118  -1.7796

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
 8PX  CAK  CAJ   single    1.484  0.020  1.484
 8PX  CAJ  NAL   aromatic  1.295  0.020  1.295
 8PX  CAJ  CAA   aromatic  1.430  0.020  1.430
 8PX  NAL  OAG   aromatic  1.383  0.020  1.383
 8PX  CAA  CAB   aromatic  1.393  0.020  1.393
 8PX  CAA  CAF   aromatic  1.383  0.020  1.383
 8PX  OAG  CAF   aromatic  1.337  0.020  1.337
 8PX  CAB  CAC   aromatic  1.377  0.020  1.377
 8PX  CAF  CAE   aromatic  1.388  0.020  1.388
 8PX  OAN  SAM   double    1.452  0.020  1.452
 8PX  CAC  NAH   single    1.417  0.020  1.417
 8PX  CAC  CAD   aromatic  1.426  0.020  1.426
 8PX  CAE  CAD   aromatic  1.387  0.020  1.387
 8PX  NAH  SAM   single    1.662  0.020  1.662
 8PX  CAD  OAI   single    1.334  0.020  1.334
 8PX  SAM  OAO   double    1.449  0.020  1.449
 8PX  SAM  CAP   single    1.774  0.020  1.774
 8PX  OAI  CAY   single    1.416  0.020  1.416
 8PX  CAP  CAU   aromatic  1.386  0.020  1.386
 8PX  CAP  CAQ   aromatic  1.402  0.020  1.402
 8PX  CAU  CAT   aromatic  1.385  0.020  1.385
 8PX  OAV  CAQ   single    1.331  0.020  1.331
 8PX  OAV  CAW   single    1.419  0.020  1.419
 8PX  CAQ  CAR   aromatic  1.392  0.020  1.392
 8PX  CAT  BRAX  single    1.885  0.020  1.885
 8PX  CAT  CAS   aromatic  1.385  0.020  1.385
 8PX  CAR  CAS   aromatic  1.386  0.020  1.386
 8PX  CAY  H1    single    0.970  0.020  1.090
 8PX  CAY  H2    single    0.970  0.020  1.090
 8PX  CAY  H3    single    0.970  0.020  1.090
 8PX  CAE  H4    single    0.930  0.020  1.080
 8PX  CAK  H5    single    0.970  0.020  1.090
 8PX  CAK  H6    single    0.970  0.020  1.090
 8PX  CAK  H7    single    0.970  0.020  1.090
 8PX  CAB  H8    single    0.930  0.020  1.080
 8PX  NAH  H9    single    0.890  0.020  1.040
 8PX  CAU  H10   single    0.930  0.020  1.080
 8PX  CAS  H11   single    0.930  0.020  1.080
 8PX  CAR  H12   single    0.930  0.020  1.080
 8PX  CAW  H13   single    0.970  0.020  1.090
 8PX  CAW  H14   single    0.970  0.020  1.090
 8PX  CAW  H15   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
 8PX  H3    CAY  H2    108.93  3.000
 8PX  H3    CAY  H1    108.86  3.000
 8PX  H2    CAY  H1    109.34  3.000
 8PX  H3    CAY  OAI   106.41  3.000
 8PX  H2    CAY  OAI   111.52  3.000
 8PX  H1    CAY  OAI   111.67  3.000
 8PX  CAD   OAI  CAY   119.10  3.000
 8PX  CAC   CAD  CAE   121.23  3.000
 8PX  CAE   CAD  OAI   123.82  3.000
 8PX  CAC   CAD  OAI   114.95  3.000
 8PX  H4    CAE  CAF   121.23  3.000
 8PX  H4    CAE  CAD   122.84  3.000
 8PX  CAF   CAE  CAD   115.92  3.000
 8PX  CAA   CAF  OAG   109.41  3.000
 8PX  OAG   CAF  CAE   126.75  3.000
 8PX  CAA   CAF  CAE   123.84  3.000
 8PX  NAL   OAG  CAF   108.63  3.000
 8PX  CAJ   NAL  OAG   108.03  3.000
 8PX  CAA   CAJ  CAK   127.75  3.000
 8PX  CAA   CAJ  NAL   110.36  3.000
 8PX  CAK   CAJ  NAL   121.89  3.000
 8PX  H7    CAK  H6    108.60  3.000
 8PX  H7    CAK  H5    108.67  3.000
 8PX  H6    CAK  H5    107.42  3.000
 8PX  H7    CAK  CAJ   111.25  3.000
 8PX  H6    CAK  CAJ   110.34  3.000
 8PX  H5    CAK  CAJ   110.46  3.000
 8PX  CAB   CAA  CAJ   136.49  3.000
 8PX  CAB   CAA  CAF   119.94  3.000
 8PX  CAJ   CAA  CAF   103.57  3.000
 8PX  H8    CAB  CAC   120.14  3.000
 8PX  H8    CAB  CAA   121.71  3.000
 8PX  CAC   CAB  CAA   118.15  3.000
 8PX  NAH   CAC  CAB   119.22  3.000
 8PX  NAH   CAC  CAD   119.86  3.000
 8PX  CAB   CAC  CAD   120.92  3.000
 8PX  H9    NAH  SAM   112.07  3.000
 8PX  H9    NAH  CAC   116.02  3.000
 8PX  SAM   NAH  CAC   118.03  3.000
 8PX  CAP   SAM  OAO   109.93  3.000
 8PX  CAP   SAM  OAN   106.97  3.000
 8PX  OAO   SAM  OAN   119.59  3.000
 8PX  CAP   SAM  NAH   106.44  3.000
 8PX  OAO   SAM  NAH   106.36  3.000
 8PX  OAN   SAM  NAH   106.82  3.000
 8PX  CAQ   CAP  CAU   121.44  3.000
 8PX  CAQ   CAP  SAM   120.02  3.000
 8PX  CAU   CAP  SAM   118.52  3.000
 8PX  H10   CAU  CAT   121.02  3.000
 8PX  H10   CAU  CAP   119.87  3.000
 8PX  CAT   CAU  CAP   119.11  3.000
 8PX  CAS   CAT  BRAX  120.00  3.000
 8PX  CAS   CAT  CAU   120.39  3.000
 8PX  BRAX  CAT  CAU   119.61  3.000
 8PX  H11   CAS  CAR   118.75  3.000
 8PX  H11   CAS  CAT   120.96  3.000
 8PX  CAR   CAS  CAT   120.29  3.000
 8PX  H12   CAR  CAQ   121.19  3.000
 8PX  H12   CAR  CAS   118.34  3.000
 8PX  CAQ   CAR  CAS   120.47  3.000
 8PX  OAV   CAQ  CAR   124.57  3.000
 8PX  CAR   CAQ  CAP   118.30  3.000
 8PX  OAV   CAQ  CAP   117.12  3.000
 8PX  CAW   OAV  CAQ   119.14  3.000
 8PX  H15   CAW  H14   109.08  3.000
 8PX  H15   CAW  H13   109.25  3.000
 8PX  H14   CAW  H13   109.13  3.000
 8PX  H15   CAW  OAV   111.52  3.000
 8PX  H14   CAW  OAV   106.21  3.000
 8PX  H13   CAW  OAV   111.57  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
 8PX  CONST_01  CAA   CAB  CAC  CAD      0.00   0.0  0
 8PX  CONST_02  CAA   CAF  CAE  CAD      0.00   0.0  0
 8PX  CONST_03  OAG   CAF  CAE  CAD    180.00   0.0  0
 8PX  CONST_04  CAJ   CAA  CAF  CAE    180.00   0.0  0
 8PX  CONST_05  CAB   CAA  CAF  CAE      0.00   0.0  0
 8PX  CONST_06  NAL   OAG  CAF  CAE    180.00   0.0  0
 8PX  CONST_07  CAB   CAC  CAD  CAE      0.00   0.0  0
 8PX  CONST_08  NAL   CAJ  CAA  CAF      0.00   0.0  0
 8PX  CONST_09  CAC   CAB  CAA  CAF      0.00   0.0  0
 8PX  CONST_10  CAJ   NAL  OAG  CAF      0.00   0.0  0
 8PX  CONST_11  CAC   CAD  CAE  CAF      0.00   0.0  0
 8PX  CONST_12  CAA   CAJ  NAL  OAG      0.00   0.0  0
 8PX  CONST_13  CAJ   CAA  CAF  OAG      0.00   0.0  0
 8PX  CONST_14  CAB   CAA  CAF  OAG    180.00   0.0  0
 8PX  CONST_15  CAB   CAA  CAJ  NAL    180.00   0.0  0
 8PX  CONST_16  CAA   CAF  OAG  NAL      0.00   0.0  0
 8PX  CONST_17  CAC   CAB  CAA  CAJ    180.00   0.0  0
 8PX  CONST_18  CAS   CAT  CAU  CAP      0.00   0.0  0
 8PX  CONST_19  CAS   CAR  CAQ  CAP      0.00   0.0  0
 8PX  CONST_20  CAR   CAQ  CAP  CAU      0.00   0.0  0
 8PX  CONST_21  CAR   CAS  CAT  CAU      0.00   0.0  0
 8PX  CONST_22  CAQ   CAP  CAU  CAT      0.00   0.0  0
 8PX  CONST_23  CAQ   CAR  CAS  CAT      0.00   0.0  0
 8PX  CONST_24  CAB   CAC  CAD  OAI    180.00   0.0  0
 8PX  CONST_25  CAF   CAE  CAD  OAI    180.00   0.0  0
 8PX  CONST_26  NAH   CAC  CAD  CAE    180.00   0.0  0
 8PX  CONST_27  CAK   CAJ  CAA  CAF    180.00   0.0  0
 8PX  CONST_28  CAK   CAJ  NAL  OAG    180.00   0.0  0
 8PX  CONST_29  CAB   CAA  CAJ  CAK      0.00   0.0  0
 8PX  CONST_30  NAH   CAC  CAB  CAA    180.00   0.0  0
 8PX  CONST_31  CAT   CAU  CAP  SAM    180.00   0.0  0
 8PX  CONST_32  CAR   CAQ  CAP  SAM    180.00   0.0  0
 8PX  CONST_33  BRAX  CAT  CAU  CAP    180.00   0.0  0
 8PX  CONST_34  OAV   CAQ  CAP  CAU    180.00   0.0  0
 8PX  CONST_35  CAR   CAS  CAT  BRAX   180.00   0.0  0
 8PX  CONST_36  OAV   CAQ  CAR  CAS    180.00   0.0  0
 8PX  CONST_37  H8    CAB  CAC  CAD    180.00   0.0  0
 8PX  CONST_38  H4    CAE  CAF  OAG      0.00   0.0  0
 8PX  CONST_39  H12   CAR  CAQ  CAP    180.00   0.0  0
 8PX  CONST_40  H11   CAS  CAT  CAU    180.00   0.0  0
 8PX  CONST_41  H10   CAU  CAT  CAS    180.00   0.0  0
 8PX  Var_01    CAC   CAD  OAI  CAY   -175.97  30.0  2
 8PX  Var_02    CAP   SAM  NAH  CAC    -65.69  30.0  3
 8PX  Var_03    CAU   CAP  SAM  NAH    111.53  30.0  2
 8PX  Var_04    H5    CAK  CAJ  NAL    121.31  30.0  2
 8PX  Var_05    H1    CAY  OAI  CAD    -63.65  30.0  3
 8PX  Var_06    H13   CAW  OAV  CAQ     62.83  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
 8PX  plan-1  SAM   0.020
 8PX  plan-1  CAP   0.020
 8PX  plan-1  CAU   0.020
 8PX  plan-1  CAT   0.020
 8PX  plan-1  BRAX  0.020
 8PX  plan-1  CAS   0.020
 8PX  plan-1  CAR   0.020
 8PX  plan-1  CAQ   0.020
 8PX  plan-1  OAV   0.020
 8PX  plan-1  H10   0.020
 8PX  plan-1  H11   0.020
 8PX  plan-1  H12   0.020
 8PX  plan-2  OAI   0.020
 8PX  plan-2  CAD   0.020
 8PX  plan-2  CAE   0.020
 8PX  plan-2  CAF   0.020
 8PX  plan-2  OAG   0.020
 8PX  plan-2  NAL   0.020
 8PX  plan-2  CAJ   0.020
 8PX  plan-2  CAK   0.020
 8PX  plan-2  CAA   0.020
 8PX  plan-2  CAB   0.020
 8PX  plan-2  CAC   0.020
 8PX  plan-2  NAH   0.020
 8PX  plan-2  H4    0.020
 8PX  plan-2  H8    0.020
 8PX  plan-3  CAC   0.020
 8PX  plan-3  NAH   0.020
 8PX  plan-3  SAM   0.020
 8PX  plan-3  H9    0.020

