# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 19:51:06 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: 2-[[3-bromanyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(Br)cc(c3)C(=O)NC4CCNCC4)nc2
#
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
 90B  90B  2-[[3-bromanyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide  ligand  56  33  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_90B
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
 90B  CAT  C   CH2   0  -0.455    6.6742   2.8000  -1.4851
 90B  CAU  C   CH2   0  -0.296    7.3629   4.1373  -1.7203
 90B  NAV  N   NH1   0  -0.595    7.8075   4.7001  -0.4580
 90B  CAW  C   CH2   0  -0.300    6.6916   4.9499   0.4371
 90B  CAX  C   CH2   0  -0.427    5.9887   3.6409   0.7659
 90B  CAS  C   CH1   0  -0.053    5.5061   2.9727  -0.5208
 90B  NAR  N   NH1   0  -0.668    4.8774   1.6884  -0.2709
 90B  CAQ  C   C     0   0.554    3.6244   1.5636   0.1855
 90B  OAY  O   O     0  -0.488    2.8784   2.5183   0.3569
 90B  CAP  C   CR6   0  -0.006    3.1515   0.1665   0.4732
 90B  CAZ  C   CR16  0  -0.341    1.7777  -0.0470   0.4559
 90B  CAO  C   CR16  0  -0.308    4.0305  -0.8635   0.7875
 90B  CAM  C   CR6   0  -0.087    3.5032  -2.1152   1.0681
 90B  BR   BR  BR    0  -0.025    4.6722  -3.5281   1.5101
 90B  CAL  C   CR16  0  -0.325    2.1444  -2.3565   1.0435
 90B  CAK  C   CR6   0   0.407    1.2675  -1.3119   0.7340
 90B  NAJ  N   NH1   0  -0.773   -0.0873  -1.6272   0.7359
 90B  CAI  C   CR5   0   0.349   -1.1473  -0.8263   0.4895
 90B  SBA  S   S2    0   0.208   -2.7515  -1.4948   0.5950
 90B  NAH  N   N     0  -0.449   -1.1052   0.4352   0.1736
 90B  CAG  C   CR15  0   0.082   -2.3527   0.9298  -0.0063
 90B  CAF  C   CR5   0  -0.411   -3.3886   0.0642   0.1646
 90B  CAE  C   C     0   0.539   -4.8065   0.4080   0.0058
 90B  OBB  O   O     0  -0.456   -5.1502   1.5527  -0.2322
 90B  NAD  N   NH1   0  -0.768   -5.6965  -0.6081   0.1347
 90B  CAC  C   CR6   0   0.352   -7.0841  -0.4036  -0.0002
 90B  CAB  C   CR6   0  -0.069   -7.8034   0.2521   0.9963
 90B  CL   CL  CL    0  -0.112   -6.9875   0.8055   2.4152
 90B  CBG  C   CR16  0  -0.250   -9.1689   0.4552   0.8826
 90B  CBF  C   CR16  0  -0.244   -9.8240  -0.0182  -0.2428
 90B  CBE  C   CR16  0  -0.311   -9.1210  -0.6814  -1.2368
 90B  CBC  C   CR6   0   0.076   -7.7469  -0.8759  -1.1364
 90B  CBD  C   CH3   0  -0.727   -6.9873  -1.5822  -2.2189
 90B  H1   H   HCH2  0   0.245    6.3250   2.3909  -2.4359
 90B  H2   H   HCH2  0   0.226    7.3967   2.0927  -1.0643
 90B  H3   H   HCH2  0   0.238    8.2271   3.9947  -2.3714
 90B  H4   H   HCH2  0   0.191    6.6669   4.8036  -2.2565
 90B  H5   H   HNH1  0   0.353    8.2988   5.5668  -0.6330
 90B  H7   H   HCH2  0   0.236    7.0659   5.4123   1.3522
 90B  H8   H   HCH2  0   0.190    5.9532   5.6470   0.0055
 90B  H9   H   HCH2  0   0.220    6.6805   2.9694   1.2832
 90B  H10  H   HCH2  0   0.240    5.1478   3.8297   1.4359
 90B  H11  H   HCH1  0   0.237    4.7654   3.6257  -0.9940
 90B  H12  H   HNH1  0   0.409    5.4293   0.8634  -0.4416
 90B  H13  H   HCR6  0   0.300    1.1138   0.7707   0.2283
 90B  H14  H   HCR6  0   0.281    5.0988  -0.7033   0.8420
 90B  H15  H   HCR6  0   0.302    1.7531  -3.3408   1.2695
 90B  H16  H   HNH1  0   0.433   -0.2988  -2.5882   0.9590
 90B  H17  H   HCR5  0   0.289   -2.4760   1.9690  -0.2763
 90B  H18  H   HNH1  0   0.411   -5.3787  -1.5608   0.2344
 90B  H19  H   HCR6  0   0.281   -9.7104   0.9709   1.6635
 90B  H20  H   HCR6  0   0.269  -10.8909   0.1314  -0.3409
 90B  H21  H   HCR6  0   0.260   -9.6437  -1.0476  -2.1113
 90B  H22  H   HCH3  0   0.254   -6.6272  -2.5574  -1.8852
 90B  H23  H   HCH3  0   0.256   -7.6202  -1.7481  -3.0886
 90B  H24  H   HCH3  0   0.254   -6.1161  -1.0102  -2.5393

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
 90B  CAW  CAX  single    1.522  0.020  1.522
 90B  CAW  NAV  single    1.452  0.020  1.452
 90B  CAT  CAS  single    1.525  0.020  1.525
 90B  CAT  CAU  single    1.522  0.020  1.522
 90B  CAS  CAX  single    1.528  0.020  1.528
 90B  CAS  NAR  single    1.452  0.020  1.452
 90B  NAV  CAU  single    1.452  0.020  1.452
 90B  NAR  CAQ  single    1.339  0.020  1.339
 90B  OAY  CAQ  double    1.224  0.020  1.224
 90B  CAQ  CAP  single    1.503  0.020  1.503
 90B  CAZ  CAP  aromatic  1.390  0.020  1.390
 90B  CAZ  CAK  aromatic  1.392  0.020  1.392
 90B  CAP  CAO  aromatic  1.390  0.020  1.390
 90B  NAJ  CAK  single    1.391  0.020  1.391
 90B  NAJ  CAI  single    1.351  0.020  1.351
 90B  CAK  CAL  aromatic  1.399  0.020  1.399
 90B  NAH  CAI  aromatic  1.301  0.020  1.301
 90B  NAH  CAG  aromatic  1.354  0.020  1.354
 90B  CAO  CAM  aromatic  1.387  0.020  1.387
 90B  CAI  SBA  aromatic  1.741  0.020  1.741
 90B  CAG  CAF  aromatic  1.361  0.020  1.361
 90B  CAL  CAM  aromatic  1.380  0.020  1.380
 90B  CAM  BR   single    1.886  0.020  1.886
 90B  SBA  CAF  aromatic  1.738  0.020  1.738
 90B  CAF  CAE  single    1.468  0.020  1.468
 90B  CAE  NAD  single    1.357  0.020  1.357
 90B  CAE  OBB  double    1.219  0.020  1.219
 90B  NAD  CAC  single    1.409  0.020  1.409
 90B  CBD  CBC  single    1.499  0.020  1.499
 90B  CAC  CBC  aromatic  1.398  0.020  1.398
 90B  CAC  CAB  aromatic  1.393  0.020  1.393
 90B  CBC  CBE  aromatic  1.391  0.020  1.391
 90B  CAB  CL   single    1.728  0.020  1.728
 90B  CAB  CBG  aromatic  1.385  0.020  1.385
 90B  CBE  CBF  aromatic  1.386  0.020  1.386
 90B  CBG  CBF  aromatic  1.386  0.020  1.386
 90B  CAT  H1   single    0.970  0.020  1.090
 90B  CAT  H2   single    0.970  0.020  1.090
 90B  CAU  H3   single    0.970  0.020  1.090
 90B  CAU  H4   single    0.970  0.020  1.090
 90B  NAV  H5   single    0.890  0.020  1.040
 90B  CAW  H7   single    0.970  0.020  1.090
 90B  CAW  H8   single    0.970  0.020  1.090
 90B  CAX  H9   single    0.970  0.020  1.090
 90B  CAX  H10  single    0.970  0.020  1.090
 90B  CAS  H11  single    0.970  0.020  1.090
 90B  NAR  H12  single    0.860  0.020  1.020
 90B  CAZ  H13  single    0.930  0.020  1.080
 90B  CAO  H14  single    0.930  0.020  1.080
 90B  CAL  H15  single    0.930  0.020  1.080
 90B  NAJ  H16  single    0.860  0.020  1.020
 90B  CAG  H17  single    0.930  0.020  1.080
 90B  NAD  H18  single    0.860  0.020  1.020
 90B  CBG  H19  single    0.930  0.020  1.080
 90B  CBF  H20  single    0.930  0.020  1.080
 90B  CBE  H21  single    0.930  0.020  1.080
 90B  CBD  H22  single    0.970  0.020  1.090
 90B  CBD  H23  single    0.970  0.020  1.090
 90B  CBD  H24  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
 90B  H2   CAT  H1   107.66  3.000
 90B  H2   CAT  CAS  109.61  3.000
 90B  H1   CAT  CAS  110.36  3.000
 90B  H2   CAT  CAU  109.16  3.000
 90B  H1   CAT  CAU  109.82  3.000
 90B  CAS  CAT  CAU  110.17  3.000
 90B  H4   CAU  H3   106.78  3.000
 90B  H4   CAU  NAV  112.45  3.000
 90B  H3   CAU  NAV  109.08  3.000
 90B  H4   CAU  CAT  108.68  3.000
 90B  H3   CAU  CAT  109.61  3.000
 90B  NAV  CAU  CAT  110.16  3.000
 90B  H5   NAV  CAW  109.42  3.000
 90B  H5   NAV  CAU  109.30  3.000
 90B  CAW  NAV  CAU  111.55  3.000
 90B  H8   CAW  H7   106.85  3.000
 90B  H8   CAW  CAX  108.59  3.000
 90B  H7   CAW  CAX  109.97  3.000
 90B  H8   CAW  NAV  112.45  3.000
 90B  H7   CAW  NAV  109.03  3.000
 90B  CAX  CAW  NAV  109.89  3.000
 90B  H10  CAX  H9   107.64  3.000
 90B  H10  CAX  CAS  110.44  3.000
 90B  H9   CAX  CAS  109.23  3.000
 90B  H10  CAX  CAW  109.85  3.000
 90B  H9   CAX  CAW  109.76  3.000
 90B  CAS  CAX  CAW  109.88  3.000
 90B  H11  CAS  NAR  108.00  3.000
 90B  H11  CAS  CAX  108.47  3.000
 90B  NAR  CAS  CAX  112.25  3.000
 90B  H11  CAS  CAT  108.21  3.000
 90B  NAR  CAS  CAT  109.91  3.000
 90B  CAX  CAS  CAT  109.89  3.000
 90B  H12  NAR  CAQ  119.61  3.000
 90B  H12  NAR  CAS  117.27  3.000
 90B  CAQ  NAR  CAS  123.11  3.000
 90B  CAP  CAQ  OAY  120.44  3.000
 90B  CAP  CAQ  NAR  116.51  3.000
 90B  OAY  CAQ  NAR  123.05  3.000
 90B  CAO  CAP  CAZ  120.92  3.000
 90B  CAO  CAP  CAQ  122.22  3.000
 90B  CAZ  CAP  CAQ  116.83  3.000
 90B  H13  CAZ  CAK  120.39  3.000
 90B  H13  CAZ  CAP  119.66  3.000
 90B  CAK  CAZ  CAP  119.95  3.000
 90B  H14  CAO  CAM  119.94  3.000
 90B  H14  CAO  CAP  121.75  3.000
 90B  CAM  CAO  CAP  118.30  3.000
 90B  CAL  CAM  BR   118.90  3.000
 90B  BR   CAM  CAO  119.19  3.000
 90B  CAL  CAM  CAO  121.90  3.000
 90B  H15  CAL  CAK  119.90  3.000
 90B  H15  CAL  CAM  120.72  3.000
 90B  CAK  CAL  CAM  119.38  3.000
 90B  NAJ  CAK  CAL  116.17  3.000
 90B  CAL  CAK  CAZ  119.55  3.000
 90B  NAJ  CAK  CAZ  124.28  3.000
 90B  H16  NAJ  CAI  116.13  3.000
 90B  H16  NAJ  CAK  114.85  3.000
 90B  CAI  NAJ  CAK  129.01  3.000
 90B  NAH  CAI  SBA  114.63  3.000
 90B  SBA  CAI  NAJ  118.96  3.000
 90B  NAH  CAI  NAJ  126.41  3.000
 90B  CAF  SBA  CAI   88.76  3.000
 90B  CAG  NAH  CAI  110.89  3.000
 90B  H17  CAG  CAF  123.79  3.000
 90B  H17  CAG  NAH  119.31  3.000
 90B  CAF  CAG  NAH  116.90  3.000
 90B  CAE  CAF  CAG  124.96  3.000
 90B  CAE  CAF  SBA  126.23  3.000
 90B  CAG  CAF  SBA  108.82  3.000
 90B  NAD  CAE  OBB  122.48  3.000
 90B  OBB  CAE  CAF  120.91  3.000
 90B  NAD  CAE  CAF  116.61  3.000
 90B  H18  NAD  CAC  117.16  3.000
 90B  H18  NAD  CAE  120.65  3.000
 90B  CAC  NAD  CAE  121.88  3.000
 90B  CBC  CAC  CAB  119.72  3.000
 90B  CAB  CAC  NAD  120.55  3.000
 90B  CBC  CAC  NAD  119.73  3.000
 90B  CBG  CAB  CL   119.07  3.000
 90B  CBG  CAB  CAC  121.29  3.000
 90B  CL   CAB  CAC  119.63  3.000
 90B  H19  CBG  CBF  120.85  3.000
 90B  H19  CBG  CAB  120.29  3.000
 90B  CBF  CBG  CAB  118.85  3.000
 90B  H20  CBF  CBE  120.09  3.000
 90B  H20  CBF  CBG  119.51  3.000
 90B  CBE  CBF  CBG  120.40  3.000
 90B  H21  CBE  CBC  119.20  3.000
 90B  H21  CBE  CBF  119.74  3.000
 90B  CBC  CBE  CBF  121.05  3.000
 90B  CBD  CBC  CBE  120.94  3.000
 90B  CBE  CBC  CAC  118.68  3.000
 90B  CBD  CBC  CAC  120.39  3.000
 90B  H24  CBD  H23  108.05  3.000
 90B  H24  CBD  H22  107.16  3.000
 90B  H23  CBD  H22  107.45  3.000
 90B  H24  CBD  CBC  111.71  3.000
 90B  H23  CBD  CBC  110.74  3.000
 90B  H22  CBD  CBC  111.54  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
 90B  CONST_01  CAL  CAK  CAZ  CAP     0.00   0.0  0
 90B  CONST_02  CAL  CAM  CAO  CAP     0.00   0.0  0
 90B  CONST_03  CAM  CAO  CAP  CAZ     0.00   0.0  0
 90B  CONST_04  CAM  CAL  CAK  CAZ     0.00   0.0  0
 90B  CONST_05  CAK  CAZ  CAP  CAO     0.00   0.0  0
 90B  CONST_06  CAK  CAL  CAM  CAO     0.00   0.0  0
 90B  CONST_07  CAF  CAG  NAH  CAI     0.00   0.0  0
 90B  CONST_08  CAG  CAF  SBA  CAI     0.00   0.0  0
 90B  CONST_09  CAG  NAH  CAI  SBA     0.00   0.0  0
 90B  CONST_10  NAH  CAG  CAF  SBA     0.00   0.0  0
 90B  CONST_11  CAF  SBA  CAI  NAH     0.00   0.0  0
 90B  CONST_12  CBF  CBE  CBC  CAC     0.00   0.0  0
 90B  CONST_13  CBF  CBG  CAB  CAC     0.00   0.0  0
 90B  CONST_14  CBE  CBC  CAC  CAB     0.00   0.0  0
 90B  CONST_15  CBE  CBF  CBG  CAB     0.00   0.0  0
 90B  CONST_16  CBC  CAC  CAB  CBG     0.00   0.0  0
 90B  CONST_17  CBC  CBE  CBF  CBG     0.00   0.0  0
 90B  CONST_18  CAK  CAZ  CAP  CAQ   180.00   0.0  0
 90B  CONST_19  CAM  CAO  CAP  CAQ   180.00   0.0  0
 90B  CONST_20  NAJ  CAK  CAZ  CAP   180.00   0.0  0
 90B  CONST_21  BR   CAM  CAO  CAP   180.00   0.0  0
 90B  CONST_22  NAJ  CAK  CAL  CAM   180.00   0.0  0
 90B  CONST_23  CAK  CAL  CAM  BR    180.00   0.0  0
 90B  CONST_24  CAG  NAH  CAI  NAJ   180.00   0.0  0
 90B  CONST_25  CAF  SBA  CAI  NAJ   180.00   0.0  0
 90B  CONST_26  CAE  CAF  SBA  CAI   180.00   0.0  0
 90B  CONST_27  CAE  CAF  CAG  NAH   180.00   0.0  0
 90B  CONST_28  CBE  CBC  CAC  NAD   180.00   0.0  0
 90B  CONST_29  CBG  CAB  CAC  NAD   180.00   0.0  0
 90B  CONST_30  CBD  CBC  CAC  CAB   180.00   0.0  0
 90B  CONST_31  CBC  CAC  CAB  CL    180.00   0.0  0
 90B  CONST_32  CBF  CBG  CAB  CL    180.00   0.0  0
 90B  CONST_33  CBD  CBC  CBE  CBF   180.00   0.0  0
 90B  CONST_34  H14  CAO  CAP  CAZ   180.00   0.0  0
 90B  CONST_35  H15  CAL  CAK  CAZ   180.00   0.0  0
 90B  CONST_36  H13  CAZ  CAP  CAO   180.00   0.0  0
 90B  CONST_37  H17  CAG  NAH  CAI   180.00   0.0  0
 90B  CONST_38  H21  CBE  CBC  CAC   180.00   0.0  0
 90B  CONST_39  H19  CBG  CAB  CAC   180.00   0.0  0
 90B  CONST_40  H20  CBF  CBG  CAB   180.00   0.0  0
 90B  CONST_41  CAP  CAQ  NAR  CAS   180.00   0.0  0
 90B  CONST_42  CAC  NAD  CAE  CAF   180.00   0.0  0
 90B  CONST_46  OAY  CAQ  NAR  CAS     0.00   0.0  0
 90B  CONST_47  CAC  NAD  CAE  OBB     0.00   0.0  0
 90B  CONST_48  H12  NAR  CAQ  CAP     0.00   0.0  0
 90B  Var_01    CAW  NAV  CAU  CAT   -61.38  30.0  1
 90B  Var_02    CAX  CAW  NAV  CAU    61.90  30.0  1
 90B  Var_03    CAS  CAX  CAW  NAV   -58.11  30.0  1
 90B  Var_04    CAS  CAT  CAU  NAV    57.14  30.0  1
 90B  Var_05    CAI  NAJ  CAK  CAZ    -0.29  30.0  3
 90B  Var_06    NAH  CAI  NAJ  CAK     1.04  30.0  2
 90B  Var_07    CAZ  CAP  CAQ  NAR  -156.62  30.0  2
 90B  Var_08    NAD  CAE  CAF  SBA    -3.95  30.0  2
 90B  Var_09    H22  CBD  CBC  CAC    68.91  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 90B  chir_01  CAS  CAT  CAX  NAR  positiv

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
 90B  plan-1  NAJ  0.020
 90B  plan-1  CAI  0.020
 90B  plan-1  SBA  0.020
 90B  plan-1  NAH  0.020
 90B  plan-1  CAG  0.020
 90B  plan-1  CAF  0.020
 90B  plan-1  CAE  0.020
 90B  plan-1  H17  0.020
 90B  plan-2  CAQ  0.020
 90B  plan-2  CAP  0.020
 90B  plan-2  CAZ  0.020
 90B  plan-2  CAO  0.020
 90B  plan-2  CAM  0.020
 90B  plan-2  BR   0.020
 90B  plan-2  CAL  0.020
 90B  plan-2  CAK  0.020
 90B  plan-2  NAJ  0.020
 90B  plan-2  H13  0.020
 90B  plan-2  H14  0.020
 90B  plan-2  H15  0.020
 90B  plan-3  NAD  0.020
 90B  plan-3  CAC  0.020
 90B  plan-3  CAB  0.020
 90B  plan-3  CL   0.020
 90B  plan-3  CBG  0.020
 90B  plan-3  CBF  0.020
 90B  plan-3  CBE  0.020
 90B  plan-3  CBC  0.020
 90B  plan-3  CBD  0.020
 90B  plan-3  H19  0.020
 90B  plan-3  H20  0.020
 90B  plan-3  H21  0.020
 90B  plan-4  CAF  0.020
 90B  plan-4  CAE  0.020
 90B  plan-4  OBB  0.020
 90B  plan-4  NAD  0.020
 90B  plan-4  CAC  0.020
 90B  plan-4  H18  0.020
 90B  plan-5  CAS  0.020
 90B  plan-5  NAR  0.020
 90B  plan-5  CAQ  0.020
 90B  plan-5  OAY  0.020
 90B  plan-5  CAP  0.020
 90B  plan-5  H12  0.020

