# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 05:56:43 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 4-[3-(2,4-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)N2C=CN(C2=O)c3ccc(F)cc3F
#
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
 KRY  KRY  4-[3-(2,4-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]benzene-1-sulfonamide  ligand  35  24  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KRY
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
 KRY  FAW  F  F     0  -0.286   3.3664  -0.5947   1.8689
 KRY  CAR  C  CR6   0   0.567   4.1052  -0.4416   0.7739
 KRY  CAS  C  CR16  0  -0.553   5.3839  -0.9587   0.7495
 KRY  CAT  C  CR6   0   0.565   6.1392  -0.7507  -0.3888
 KRY  FAX  F  F     0  -0.298   7.3847  -1.2260  -0.4218
 KRY  CAU  C  CR16  0  -0.399   5.6528  -0.0659  -1.4856
 KRY  CAV  C  CR16  0  -0.231   4.3579   0.4223  -1.4352
 KRY  CAQ  C  CR6   0   0.139   3.5710   0.2496  -0.3054
 KRY  NAN  N  NR5   0  -0.623   2.2707   0.7733  -0.2369
 KRY  CAO  C  CR5   0   0.712   1.1412  -0.0110  -0.1149
 KRY  OAP  O  O     0  -0.440   1.0931  -1.2166  -0.0592
 KRY  CAM  C  CR15  0  -0.087   1.9266   2.1158  -0.2980
 KRY  CAL  C  CR15  0  -0.082   0.5952   2.1970  -0.2197
 KRY  NAK  N  NR5   0  -0.646   0.0936   0.9024  -0.0994
 KRY  CAF  C  CR6   0   0.397  -1.2652   0.5671  -0.0662
 KRY  CAE  C  CR16  0  -0.295  -2.1835   1.3828  -0.7289
 KRY  CAD  C  CR16  0  -0.184  -3.5330   1.0988  -0.6797
 KRY  CAC  C  CR6   0  -0.209  -3.9698  -0.0186   0.0167
 KRY  SAG  S  S     0   1.352  -5.7030  -0.3663   0.0977
 KRY  OAH  O  OS    0  -0.612  -5.8820  -1.4592   1.0341
 KRY  OAI  O  OS    0  -0.620  -6.4338   0.8752   0.2522
 KRY  NAJ  N  NC2   0  -0.869  -6.0072  -0.8598  -1.4664
 KRY  CAB  C  CR16  0  -0.220  -3.0666  -0.8401   0.6704
 KRY  CAA  C  CR16  0  -0.266  -1.7132  -0.5494   0.6334
 KRY  H1   H  HCR6  0   0.291   5.7841  -1.4907   1.6017
 KRY  H2   H  HCR6  0   0.261   6.2719   0.0766  -2.3596
 KRY  H3   H  HCR6  0   0.257   3.9456   0.9461  -2.2873
 KRY  H4   H  HCR5  0   0.275   2.6685   2.8925  -0.3505
 KRY  H5   H  HCR5  0   0.276  -0.0372   3.0650  -0.1736
 KRY  H6   H  HCR6  0   0.246  -1.8465   2.2375  -1.2997
 KRY  H7   H  HCR6  0   0.265  -4.2356   1.7398  -1.1945
 KRY  H8   H  HNC2  0   0.379  -5.8091  -1.8421  -1.6117
 KRY  H9   H  HNC2  0   0.386  -6.9583  -0.6381  -1.7358
 KRY  H10  H  HCR6  0   0.274  -3.4106  -1.7007   1.2268
 KRY  H11  H  HCR6  0   0.280  -1.0195  -1.1871   1.1582

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
 KRY  CAU  CAV  aromatic  1.385  0.020  1.385
 KRY  CAU  CAT  aromatic  1.381  0.020  1.381
 KRY  CAV  CAQ  aromatic  1.388  0.020  1.388
 KRY  FAX  CAT  single    1.334  0.020  1.334
 KRY  CAT  CAS  aromatic  1.382  0.020  1.382
 KRY  CAQ  NAN  single    1.404  0.020  1.404
 KRY  CAQ  CAR  aromatic  1.389  0.020  1.389
 KRY  CAM  NAN  single    1.387  0.020  1.387
 KRY  CAM  CAL  double    1.336  0.020  1.336
 KRY  NAN  CAO  single    1.381  0.020  1.381
 KRY  CAS  CAR  aromatic  1.379  0.020  1.379
 KRY  CAL  NAK  single    1.394  0.020  1.394
 KRY  CAR  FAW  single    1.330  0.020  1.330
 KRY  CAO  NAK  single    1.390  0.020  1.390
 KRY  CAO  OAP  double    1.208  0.020  1.208
 KRY  NAK  CAF  single    1.400  0.020  1.400
 KRY  CAF  CAE  aromatic  1.396  0.020  1.396
 KRY  CAF  CAA  aromatic  1.392  0.020  1.392
 KRY  CAE  CAD  aromatic  1.380  0.020  1.380
 KRY  CAA  CAB  aromatic  1.385  0.020  1.385
 KRY  CAD  CAC  aromatic  1.387  0.020  1.387
 KRY  CAB  CAC  aromatic  1.385  0.020  1.385
 KRY  CAC  SAG  single    1.770  0.020  1.770
 KRY  NAJ  SAG  single    1.668  0.020  1.668
 KRY  OAH  SAG  double    1.450  0.020  1.450
 KRY  SAG  OAI  double    1.449  0.020  1.449
 KRY  CAS  H1   single    0.930  0.020  1.080
 KRY  CAU  H2   single    0.930  0.020  1.080
 KRY  CAV  H3   single    0.930  0.020  1.080
 KRY  CAM  H4   single    0.930  0.020  1.080
 KRY  CAL  H5   single    0.930  0.020  1.080
 KRY  CAE  H6   single    0.930  0.020  1.080
 KRY  CAD  H7   single    0.930  0.020  1.080
 KRY  NAJ  H8   single    0.890  0.020  1.040
 KRY  NAJ  H9   single    0.890  0.020  1.040
 KRY  CAB  H10  single    0.930  0.020  1.080
 KRY  CAA  H11  single    0.930  0.020  1.080

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
 KRY  CAQ  CAR  CAS  121.97  3.000
 KRY  CAS  CAR  FAW  119.10  3.000
 KRY  CAQ  CAR  FAW  118.92  3.000
 KRY  H1   CAS  CAT  121.39  3.000
 KRY  H1   CAS  CAR  120.90  3.000
 KRY  CAT  CAS  CAR  117.69  3.000
 KRY  CAU  CAT  FAX  119.08  3.000
 KRY  FAX  CAT  CAS  118.50  3.000
 KRY  CAU  CAT  CAS  122.42  3.000
 KRY  H2   CAU  CAV  121.25  3.000
 KRY  H2   CAU  CAT  120.39  3.000
 KRY  CAV  CAU  CAT  118.36  3.000
 KRY  H3   CAV  CAQ  119.04  3.000
 KRY  H3   CAV  CAU  119.89  3.000
 KRY  CAQ  CAV  CAU  121.07  3.000
 KRY  NAN  CAQ  CAV  121.25  3.000
 KRY  NAN  CAQ  CAR  120.28  3.000
 KRY  CAV  CAQ  CAR  118.46  3.000
 KRY  CAM  NAN  CAO  110.54  3.000
 KRY  CAO  NAN  CAQ  123.39  3.000
 KRY  CAM  NAN  CAQ  126.07  3.000
 KRY  NAK  CAO  OAP  128.71  3.000
 KRY  OAP  CAO  NAN  127.14  3.000
 KRY  NAK  CAO  NAN  104.14  3.000
 KRY  H4   CAM  CAL  130.27  3.000
 KRY  H4   CAM  NAN  122.01  3.000
 KRY  CAL  CAM  NAN  107.66  3.000
 KRY  H5   CAL  NAK  122.33  3.000
 KRY  H5   CAL  CAM  129.63  3.000
 KRY  NAK  CAL  CAM  107.89  3.000
 KRY  CAF  NAK  CAL  125.02  3.000
 KRY  CAF  NAK  CAO  125.05  3.000
 KRY  CAL  NAK  CAO  109.78  3.000
 KRY  CAA  CAF  CAE  119.72  3.000
 KRY  CAA  CAF  NAK  121.10  3.000
 KRY  CAE  CAF  NAK  119.17  3.000
 KRY  H6   CAE  CAD  119.08  3.000
 KRY  H6   CAE  CAF  120.50  3.000
 KRY  CAD  CAE  CAF  120.41  3.000
 KRY  H7   CAD  CAC  120.79  3.000
 KRY  H7   CAD  CAE  119.76  3.000
 KRY  CAC  CAD  CAE  119.45  3.000
 KRY  CAB  CAC  SAG  120.04  3.000
 KRY  SAG  CAC  CAD  119.32  3.000
 KRY  CAB  CAC  CAD  120.63  3.000
 KRY  NAJ  SAG  OAI  105.16  3.000
 KRY  OAI  SAG  OAH  120.97  3.000
 KRY  NAJ  SAG  OAH  111.10  3.000
 KRY  OAI  SAG  CAC  109.30  3.000
 KRY  OAH  SAG  CAC  107.37  3.000
 KRY  NAJ  SAG  CAC  101.18  3.000
 KRY  H9   NAJ  H8   110.97  3.000
 KRY  H9   NAJ  SAG  110.84  3.000
 KRY  H8   NAJ  SAG  112.70  3.000
 KRY  H10  CAB  CAA  119.46  3.000
 KRY  H10  CAB  CAC  120.51  3.000
 KRY  CAA  CAB  CAC  120.02  3.000
 KRY  H11  CAA  CAB  119.43  3.000
 KRY  H11  CAA  CAF  120.79  3.000
 KRY  CAB  CAA  CAF  119.77  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
 KRY  CONST_01  CAU  CAV  CAQ  CAR     0.00   0.0  0
 KRY  CONST_02  CAU  CAT  CAS  CAR     0.00   0.0  0
 KRY  CONST_03  CAV  CAU  CAT  CAS     0.00   0.0  0
 KRY  CONST_04  CAV  CAQ  CAR  CAS     0.00   0.0  0
 KRY  CONST_05  CAQ  CAV  CAU  CAT     0.00   0.0  0
 KRY  CONST_06  CAQ  CAR  CAS  CAT     0.00   0.0  0
 KRY  CONST_07  CAC  CAD  CAE  CAF     0.00   0.0  0
 KRY  CONST_08  CAC  CAB  CAA  CAF     0.00   0.0  0
 KRY  CONST_09  CAB  CAA  CAF  CAE     0.00   0.0  0
 KRY  CONST_10  CAB  CAC  CAD  CAE     0.00   0.0  0
 KRY  CONST_11  CAA  CAF  CAE  CAD     0.00   0.0  0
 KRY  CONST_12  CAA  CAB  CAC  CAD     0.00   0.0  0
 KRY  CONST_13  NAN  CAQ  CAR  CAS   180.00   0.0  0
 KRY  CONST_14  NAN  CAQ  CAV  CAU   180.00   0.0  0
 KRY  CONST_15  CAD  CAE  CAF  NAK   180.00   0.0  0
 KRY  CONST_16  CAB  CAA  CAF  NAK   180.00   0.0  0
 KRY  CONST_17  CAL  CAM  NAN  CAQ   180.00   0.0  0
 KRY  CONST_18  NAK  CAO  NAN  CAQ   180.00   0.0  0
 KRY  CONST_19  NAK  CAL  CAM  NAN     0.00   0.0  0
 KRY  CONST_20  CAL  NAK  CAO  NAN     0.00   0.0  0
 KRY  CONST_21  CAF  NAK  CAO  NAN   180.00   0.0  0
 KRY  CONST_22  CAL  CAM  NAN  CAO     0.00   0.0  0
 KRY  CONST_23  CAM  CAL  NAK  CAO     0.00   0.0  0
 KRY  CONST_24  NAK  CAO  NAN  CAM     0.00   0.0  0
 KRY  CONST_25  CAF  NAK  CAL  CAM   180.00   0.0  0
 KRY  CONST_26  CAV  CAQ  CAR  FAW   180.00   0.0  0
 KRY  CONST_27  NAN  CAQ  CAR  FAW     0.00   0.0  0
 KRY  CONST_28  CAT  CAS  CAR  FAW   180.00   0.0  0
 KRY  CONST_29  FAX  CAT  CAS  CAR   180.00   0.0  0
 KRY  CONST_30  CAV  CAU  CAT  FAX   180.00   0.0  0
 KRY  CONST_31  SAG  CAC  CAD  CAE   180.00   0.0  0
 KRY  CONST_32  CAA  CAB  CAC  SAG   180.00   0.0  0
 KRY  CONST_33  OAP  CAO  NAN  CAQ     0.00   0.0  0
 KRY  CONST_34  CAM  NAN  CAO  OAP   180.00   0.0  0
 KRY  CONST_35  CAL  NAK  CAO  OAP   180.00   0.0  0
 KRY  CONST_36  CAF  NAK  CAO  OAP     0.00   0.0  0
 KRY  CONST_37  H3   CAV  CAQ  CAR   180.00   0.0  0
 KRY  CONST_38  H2   CAU  CAT  CAS   180.00   0.0  0
 KRY  CONST_39  H1   CAS  CAT  CAU   180.00   0.0  0
 KRY  CONST_40  H6   CAE  CAF  NAK     0.00   0.0  0
 KRY  CONST_41  H11  CAA  CAF  NAK     0.00   0.0  0
 KRY  CONST_42  H7   CAD  CAE  CAF   180.00   0.0  0
 KRY  CONST_43  H10  CAB  CAA  CAF   180.00   0.0  0
 KRY  Var_01    CAM  NAN  CAQ  CAR   116.78  30.0  2
 KRY  Var_02    CAE  CAF  NAK  CAO  -146.31  30.0  2
 KRY  Var_03    NAJ  SAG  CAC  CAD    71.61  30.0  2
 KRY  Var_04    H8   NAJ  SAG  CAC    84.78  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
 KRY  plan-1  CAQ  0.020
 KRY  plan-1  NAN  0.020
 KRY  plan-1  CAO  0.020
 KRY  plan-1  OAP  0.020
 KRY  plan-1  CAM  0.020
 KRY  plan-1  CAL  0.020
 KRY  plan-1  NAK  0.020
 KRY  plan-1  CAF  0.020
 KRY  plan-1  H4   0.020
 KRY  plan-1  H5   0.020
 KRY  plan-2  FAW  0.020
 KRY  plan-2  CAR  0.020
 KRY  plan-2  CAS  0.020
 KRY  plan-2  CAT  0.020
 KRY  plan-2  FAX  0.020
 KRY  plan-2  CAU  0.020
 KRY  plan-2  CAV  0.020
 KRY  plan-2  CAQ  0.020
 KRY  plan-2  NAN  0.020
 KRY  plan-2  H1   0.020
 KRY  plan-2  H2   0.020
 KRY  plan-2  H3   0.020
 KRY  plan-3  NAK  0.020
 KRY  plan-3  CAF  0.020
 KRY  plan-3  CAE  0.020
 KRY  plan-3  CAD  0.020
 KRY  plan-3  CAC  0.020
 KRY  plan-3  SAG  0.020
 KRY  plan-3  CAB  0.020
 KRY  plan-3  CAA  0.020
 KRY  plan-3  H6   0.020
 KRY  plan-3  H7   0.020
 KRY  plan-3  H10  0.020
 KRY  plan-3  H11  0.020

