# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 21:33:45 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 5-bromanyl-2-methoxy-~{N}-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2O
#
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
 8PU  8PU  5-bromanyl-2-methoxy-~{N}-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide  ligand  37  24  .  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_8PU
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
 8PU  CAW   C   CH3   0  -0.444   1.0243  -3.3721  -3.0223
 8PU  OAV   O   O2    0  -0.447   0.5464  -3.0222  -1.7321
 8PU  CAQ   C   CR6   0   0.473   1.2469  -2.1695  -0.9928
 8PU  CAR   C   CR16  0  -0.381   2.4645  -1.6090  -1.3755
 8PU  CAS   C   CR16  0  -0.194   3.1198  -0.7143  -0.5454
 8PU  CAT   C   CR6   0  -0.131   2.5700  -0.3645   0.6780
 8PU  BRAX  BR  BR    0  -0.030   3.4635   0.8620   1.7958
 8PU  CAU   C   CR16  0  -0.192   1.3615  -0.9048   1.0824
 8PU  CAP   C   CR6   0  -0.327   0.7078  -1.7989   0.2487
 8PU  SAM   S   S     0   1.378  -0.8528  -2.4534   0.7706
 8PU  OAN   O   OS    0  -0.649  -0.8858  -3.8950   0.6096
 8PU  OAO   O   OS    0  -0.634  -1.1294  -1.8844   2.0800
 8PU  NAH   N   NC1   0  -0.806  -1.8800  -1.8251  -0.3729
 8PU  CAC   C   CR6   0   0.201  -2.3075  -0.4882  -0.1995
 8PU  CAB   C   CR16  0  -0.334  -1.5446   0.5380  -0.7125
 8PU  CAA   C   CR56  0  -0.125  -1.9658   1.8458  -0.4893
 8PU  CAJ   C   CR5   0   0.245  -1.4920   3.1571  -0.8077
 8PU  CAK   C   CH3   0  -0.739  -0.2603   3.5184  -1.5520
 8PU  NAL   N   N     0  -0.160  -2.3029   4.0540  -0.3455
 8PU  OAG   O   O     0  -0.372  -3.3441   3.4025   0.2910
 8PU  CAF   C   CR56  0   0.448  -3.1391   2.0839   0.2072
 8PU  CAE   C   CR16  0  -0.482  -3.9450   1.0793   0.7215
 8PU  CAD   C   CR6   0   0.368  -3.5018  -0.2188   0.5224
 8PU  OAI   O   OH1   0  -0.605  -4.1649  -1.2869   0.9726
 8PU  H1    H   HCH3  0   0.271   0.2899  -4.0537  -3.4412
 8PU  H2    H   HCH3  0   0.242   1.1093  -2.4959  -3.6681
 8PU  H3    H   HCH3  0   0.242   1.9904  -3.8777  -2.9700
 8PU  H4    H   HCR6  0   0.308   2.9187  -1.8601  -2.3240
 8PU  H5    H   HCR6  0   0.297   4.0626  -0.2954  -0.8700
 8PU  H6    H   HCR6  0   0.306   0.9197  -0.6300   2.0300
 8PU  H7    H   HNC1  0   0.423  -2.5741  -2.5010  -0.6752
 8PU  H8    H   HCR6  0   0.273  -0.6455   0.3146  -1.2718
 8PU  H9    H   HCH3  0   0.267  -0.3162   3.1544  -2.5782
 8PU  H10   H   HCH3  0   0.268  -0.1133   4.5958  -1.5747
 8PU  H11   H   HCH3  0   0.256   0.6128   3.0583  -1.0891
 8PU  H12   H   HCR6  0   0.301  -4.8579   1.2942   1.2630
 8PU  H13   H   HOH1  0   0.488  -4.9698  -1.0248   1.4347

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
 8PU  CAS   CAR  aromatic  1.385  0.020  1.385
 8PU  CAS   CAT  aromatic  1.386  0.020  1.386
 8PU  CAR   CAQ  aromatic  1.394  0.020  1.394
 8PU  CAW   OAV  single    1.420  0.020  1.420
 8PU  BRAX  CAT  single    1.885  0.020  1.885
 8PU  CAT   CAU  aromatic  1.384  0.020  1.384
 8PU  CAQ   OAV  single    1.328  0.020  1.328
 8PU  CAQ   CAP  aromatic  1.403  0.020  1.403
 8PU  CAU   CAP  aromatic  1.386  0.020  1.386
 8PU  OAI   CAD  single    1.335  0.020  1.335
 8PU  CAP   SAM  single    1.771  0.020  1.771
 8PU  CAE   CAD  aromatic  1.386  0.020  1.386
 8PU  CAE   CAF  aromatic  1.387  0.020  1.387
 8PU  CAD   CAC  aromatic  1.421  0.020  1.421
 8PU  CAF   OAG  aromatic  1.337  0.020  1.337
 8PU  CAF   CAA  aromatic  1.385  0.020  1.385
 8PU  OAG   NAL  aromatic  1.383  0.020  1.383
 8PU  SAM   OAO  double    1.454  0.020  1.454
 8PU  SAM   NAH  single    1.661  0.020  1.661
 8PU  SAM   OAN  double    1.451  0.020  1.451
 8PU  CAC   NAH  single    1.414  0.020  1.414
 8PU  CAC   CAB  aromatic  1.378  0.020  1.378
 8PU  CAA   CAB  aromatic  1.392  0.020  1.392
 8PU  CAA   CAJ  aromatic  1.430  0.020  1.430
 8PU  NAL   CAJ  aromatic  1.294  0.020  1.294
 8PU  CAJ   CAK  single    1.484  0.020  1.484
 8PU  CAW   H1   single    0.970  0.020  1.090
 8PU  CAW   H2   single    0.970  0.020  1.090
 8PU  CAW   H3   single    0.970  0.020  1.090
 8PU  CAR   H4   single    0.930  0.020  1.080
 8PU  CAS   H5   single    0.930  0.020  1.080
 8PU  CAU   H6   single    0.930  0.020  1.080
 8PU  NAH   H7   single    0.890  0.020  1.040
 8PU  CAB   H8   single    0.930  0.020  1.080
 8PU  CAK   H9   single    0.970  0.020  1.090
 8PU  CAK   H10  single    0.970  0.020  1.090
 8PU  CAK   H11  single    0.970  0.020  1.090
 8PU  CAE   H12  single    0.930  0.020  1.080
 8PU  OAI   H13  single    0.850  0.020  0.980

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
 8PU  H3    CAW  H2    109.34  3.000
 8PU  H3    CAW  H1    109.04  3.000
 8PU  H2    CAW  H1    109.16  3.000
 8PU  H3    CAW  OAV   111.62  3.000
 8PU  H2    CAW  OAV   111.47  3.000
 8PU  H1    CAW  OAV   106.12  3.000
 8PU  CAQ   OAV  CAW   119.12  3.000
 8PU  CAP   CAQ  CAR   118.18  3.000
 8PU  CAP   CAQ  OAV   117.35  3.000
 8PU  CAR   CAQ  OAV   124.46  3.000
 8PU  H4    CAR  CAS   118.49  3.000
 8PU  H4    CAR  CAQ   120.96  3.000
 8PU  CAS   CAR  CAQ   120.55  3.000
 8PU  H5    CAS  CAT   120.86  3.000
 8PU  H5    CAS  CAR   118.86  3.000
 8PU  CAT   CAS  CAR   120.28  3.000
 8PU  CAU   CAT  BRAX  119.65  3.000
 8PU  CAU   CAT  CAS   120.38  3.000
 8PU  BRAX  CAT  CAS   119.97  3.000
 8PU  H6    CAU  CAP   119.89  3.000
 8PU  H6    CAU  CAT   120.91  3.000
 8PU  CAP   CAU  CAT   119.19  3.000
 8PU  SAM   CAP  CAU   118.46  3.000
 8PU  SAM   CAP  CAQ   120.11  3.000
 8PU  CAU   CAP  CAQ   121.42  3.000
 8PU  NAH   SAM  OAO   110.76  3.000
 8PU  NAH   SAM  OAN   106.58  3.000
 8PU  OAO   SAM  OAN   118.97  3.000
 8PU  OAN   SAM  CAP   110.76  3.000
 8PU  NAH   SAM  CAP   101.67  3.000
 8PU  OAO   SAM  CAP   106.76  3.000
 8PU  H7    NAH  CAC   117.34  3.000
 8PU  H7    NAH  SAM   112.10  3.000
 8PU  CAC   NAH  SAM   117.40  3.000
 8PU  CAD   CAC  CAB   120.88  3.000
 8PU  CAB   CAC  NAH   119.41  3.000
 8PU  CAD   CAC  NAH   119.70  3.000
 8PU  H8    CAB  CAA   121.88  3.000
 8PU  H8    CAB  CAC   119.92  3.000
 8PU  CAA   CAB  CAC   118.20  3.000
 8PU  CAF   CAA  CAJ   103.59  3.000
 8PU  CAJ   CAA  CAB   136.52  3.000
 8PU  CAF   CAA  CAB   119.89  3.000
 8PU  NAL   CAJ  CAK   122.03  3.000
 8PU  CAK   CAJ  CAA   127.58  3.000
 8PU  NAL   CAJ  CAA   110.39  3.000
 8PU  H11   CAK  H10   108.59  3.000
 8PU  H11   CAK  H9    107.45  3.000
 8PU  H10   CAK  H9    108.54  3.000
 8PU  H11   CAK  CAJ   110.44  3.000
 8PU  H10   CAK  CAJ   111.34  3.000
 8PU  H9    CAK  CAJ   110.38  3.000
 8PU  OAG   NAL  CAJ   108.03  3.000
 8PU  CAF   OAG  NAL   108.68  3.000
 8PU  CAE   CAF  OAG   127.01  3.000
 8PU  OAG   CAF  CAA   109.32  3.000
 8PU  CAE   CAF  CAA   123.66  3.000
 8PU  H12   CAE  CAD   121.82  3.000
 8PU  H12   CAE  CAF   122.11  3.000
 8PU  CAD   CAE  CAF   116.06  3.000
 8PU  OAI   CAD  CAE   122.81  3.000
 8PU  CAE   CAD  CAC   121.28  3.000
 8PU  OAI   CAD  CAC   115.91  3.000
 8PU  H13   OAI  CAD   111.01  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
 8PU  CONST_01  CAT   CAS  CAR  CAQ      0.00   0.0  0
 8PU  CONST_02  CAT   CAU  CAP  CAQ      0.00   0.0  0
 8PU  CONST_03  CAU   CAT  CAS  CAR      0.00   0.0  0
 8PU  CONST_04  CAU   CAP  CAQ  CAR      0.00   0.0  0
 8PU  CONST_05  CAP   CAQ  CAR  CAS      0.00   0.0  0
 8PU  CONST_06  CAP   CAU  CAT  CAS      0.00   0.0  0
 8PU  CONST_07  CAF   CAE  CAD  CAC      0.00   0.0  0
 8PU  CONST_08  CAF   CAA  CAB  CAC      0.00   0.0  0
 8PU  CONST_09  CAJ   CAA  CAB  CAC    180.00   0.0  0
 8PU  CONST_10  CAE   CAD  CAC  CAB      0.00   0.0  0
 8PU  CONST_11  CAE   CAF  CAA  CAB      0.00   0.0  0
 8PU  CONST_12  OAG   CAF  CAA  CAB    180.00   0.0  0
 8PU  CONST_13  NAL   CAJ  CAA  CAB    180.00   0.0  0
 8PU  CONST_14  CAD   CAE  CAF  CAA      0.00   0.0  0
 8PU  CONST_15  NAL   OAG  CAF  CAA      0.00   0.0  0
 8PU  CONST_16  CAD   CAC  CAB  CAA      0.00   0.0  0
 8PU  CONST_17  OAG   NAL  CAJ  CAA      0.00   0.0  0
 8PU  CONST_18  CAE   CAF  CAA  CAJ    180.00   0.0  0
 8PU  CONST_19  OAG   CAF  CAA  CAJ      0.00   0.0  0
 8PU  CONST_20  CAF   OAG  NAL  CAJ      0.00   0.0  0
 8PU  CONST_21  CAE   CAF  OAG  NAL    180.00   0.0  0
 8PU  CONST_22  CAF   CAA  CAJ  NAL      0.00   0.0  0
 8PU  CONST_23  CAD   CAE  CAF  OAG    180.00   0.0  0
 8PU  CONST_24  CAS   CAR  CAQ  OAV    180.00   0.0  0
 8PU  CONST_25  CAU   CAP  CAQ  OAV    180.00   0.0  0
 8PU  CONST_26  BRAX  CAT  CAS  CAR    180.00   0.0  0
 8PU  CONST_27  SAM   CAP  CAQ  CAR    180.00   0.0  0
 8PU  CONST_28  SAM   CAP  CAU  CAT    180.00   0.0  0
 8PU  CONST_29  CAP   CAU  CAT  BRAX   180.00   0.0  0
 8PU  CONST_30  CAE   CAD  CAC  NAH    180.00   0.0  0
 8PU  CONST_31  CAA   CAB  CAC  NAH    180.00   0.0  0
 8PU  CONST_32  OAI   CAD  CAC  CAB    180.00   0.0  0
 8PU  CONST_33  CAK   CAJ  CAA  CAB      0.00   0.0  0
 8PU  CONST_34  CAF   CAA  CAJ  CAK    180.00   0.0  0
 8PU  CONST_35  OAG   NAL  CAJ  CAK    180.00   0.0  0
 8PU  CONST_36  OAI   CAD  CAE  CAF    180.00   0.0  0
 8PU  CONST_37  H5    CAS  CAR  CAQ    180.00   0.0  0
 8PU  CONST_38  H6    CAU  CAP  CAQ    180.00   0.0  0
 8PU  CONST_39  H4    CAR  CAS  CAT    180.00   0.0  0
 8PU  CONST_40  H12   CAE  CAD  CAC    180.00   0.0  0
 8PU  CONST_41  H8    CAB  CAA  CAJ      0.00   0.0  0
 8PU  Var_01    CAR   CAQ  OAV  CAW     -2.14  30.0  1
 8PU  Var_02    OAO   SAM  CAP  CAQ   -179.97  30.0  2
 8PU  Var_03    CAC   NAH  SAM  CAP    -80.74  30.0  3
 8PU  Var_04    H9    CAK  CAJ  CAA     63.98  30.0  2
 8PU  Var_05    H1    CAW  OAV  CAQ   -178.85  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
 8PU  plan-1  OAV   0.020
 8PU  plan-1  CAQ   0.020
 8PU  plan-1  CAR   0.020
 8PU  plan-1  CAS   0.020
 8PU  plan-1  CAT   0.020
 8PU  plan-1  BRAX  0.020
 8PU  plan-1  CAU   0.020
 8PU  plan-1  CAP   0.020
 8PU  plan-1  SAM   0.020
 8PU  plan-1  H4    0.020
 8PU  plan-1  H5    0.020
 8PU  plan-1  H6    0.020
 8PU  plan-2  NAH   0.020
 8PU  plan-2  CAC   0.020
 8PU  plan-2  CAB   0.020
 8PU  plan-2  CAA   0.020
 8PU  plan-2  CAJ   0.020
 8PU  plan-2  CAK   0.020
 8PU  plan-2  NAL   0.020
 8PU  plan-2  OAG   0.020
 8PU  plan-2  CAF   0.020
 8PU  plan-2  CAE   0.020
 8PU  plan-2  CAD   0.020
 8PU  plan-2  OAI   0.020
 8PU  plan-2  H8    0.020
 8PU  plan-2  H12   0.020
 8PU  plan-3  SAM   0.020
 8PU  plan-3  NAH   0.020
 8PU  plan-3  CAC   0.020
 8PU  plan-3  H7    0.020

