# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 08:46:53 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: (2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1c3cc(O)cc(O)c3
#
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
 BQK  BQK  (2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide  ligand  43  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 PERFECT
;

data_comp_BQK
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
 BQK  N    N  NH1   0  -0.585   5.5216   0.5571   1.0957
 BQK  CA   C  CH1   0  -0.257   4.5627  -0.2915   0.4139
 BQK  C    C  C     0   0.545   3.2453   0.4423   0.2711
 BQK  O    O  O     0  -0.418   3.1686   1.6435   0.1590
 BQK  CB   C  CH2   0  -0.294   5.0533  -0.7484  -0.9783
 BQK  CAF  C  CR16  0  -0.518  -5.6845  -0.8789   0.4838
 BQK  CAG  C  CR16  0  -0.413  -3.5242  -1.3945  -0.4646
 BQK  CAH  C  CR16  0  -0.388  -3.8129   0.5994   0.8780
 BQK  CAI  C  CH2   0  -0.319   7.3313  -0.5057  -0.2351
 BQK  CAJ  C  CH2   0  -0.324   6.8413  -0.0590   1.1374
 BQK  CAQ  C  C     0   0.325  -1.5438   2.3213  -1.2105
 BQK  CAS  C  CR6   0   0.394  -4.8673  -1.7094  -0.2752
 BQK  CAT  C  CR6   0   0.392  -5.1520   0.2725   1.0587
 BQK  CAU  C  CR6   0   0.092  -3.0119  -0.2351   0.1077
 BQK  CAV  C  CR5   0   0.293   0.8507  -0.0147   0.0267
 BQK  CAW  C  CR5   0   0.253  -0.9156   1.1463  -0.5578
 BQK  CAX  C  CR5   0  -0.261  -1.5825   0.0662  -0.0467
 BQK  NAL  N  N     0  -0.395   0.4507   1.0833  -0.5072
 BQK  NAM  N  NH1   0  -0.581   6.3708  -1.3504  -0.9308
 BQK  NAO  N  NH1   0  -0.724   2.1569  -0.3963   0.2248
 BQK  OAB  O  O     0  -0.383  -2.7295   2.3397  -1.4582
 BQK  OAE  O  OH1   0  -0.632  -5.8972   1.1029   1.8104
 BQK  SAP  S  S2    0   0.261  -0.4292  -1.0760   0.5351
 BQK  H1   H  HNH1  0   0.344   5.5836   1.4459   0.6111
 BQK  H3   H  HCH1  0   0.264   4.4155  -1.1893   1.0272
 BQK  H4   H  HCH2  0   0.247   4.3546  -1.4607  -1.4226
 BQK  H5   H  HCH2  0   0.230   5.0903   0.1232  -1.6411
 BQK  H6   H  HCH3  0   0.267   0.1689   3.1343  -2.2151
 BQK  H7   H  HCH3  0   0.258  -1.1865   4.2689  -2.0204
 BQK  H8   H  HCH3  0   0.266  -0.1403   3.8378  -0.6479
 BQK  H9   H  HCR6  0   0.287  -6.7307  -1.1292   0.6323
 BQK  H10  H  HCR6  0   0.265  -2.8972  -2.0419  -1.0646
 BQK  H11  H  HCR6  0   0.259  -3.4048   1.4880   1.3407
 BQK  H12  H  HCH2  0   0.220   7.5261   0.3770  -0.8548
 BQK  H13  H  HCH2  0   0.236   8.2765  -1.0461  -0.1479
 BQK  H14  H  HCH2  0   0.239   7.5400   0.6512   1.5841
 BQK  H15  H  HCH2  0   0.221   6.7959  -0.9240   1.8080
 BQK  H16  H  HNH1  0   0.345   6.3105  -2.2462  -0.4601
 BQK  H18  H  HNH1  0   0.433   2.3215  -1.3714   0.4267
 BQK  H19  H  HOH1  0   0.477  -6.2652  -2.9542  -0.6644
 BQK  H20  H  HOH1  0   0.477  -6.8012   0.7774   1.8850
 BQK  OAD  O  OH1   0  -0.631  -5.3271  -2.8350  -0.8501
 BQK  CAA  C  CH3   0  -0.767  -0.6287   3.4630  -1.5486

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
 BQK  OAD  CAS  single    1.345  0.020  1.345
 BQK  CAF  CAS  aromatic  1.391  0.020  1.391
 BQK  CAF  CAT  aromatic  1.393  0.020  1.393
 BQK  CAS  CAG  aromatic  1.392  0.020  1.392
 BQK  OAE  CAT  single    1.345  0.020  1.345
 BQK  CAT  CAH  aromatic  1.390  0.020  1.390
 BQK  CAG  CAU  aromatic  1.391  0.020  1.391
 BQK  CAH  CAU  aromatic  1.390  0.020  1.390
 BQK  CAU  CAX  single    1.469  0.020  1.469
 BQK  CAA  CAQ  single    1.502  0.020  1.502
 BQK  CAX  CAW  aromatic  1.368  0.020  1.368
 BQK  CAX  SAP  aromatic  1.724  0.020  1.724
 BQK  CAQ  CAW  single    1.484  0.020  1.484
 BQK  CAQ  OAB  double    1.211  0.020  1.211
 BQK  CAW  NAL  aromatic  1.369  0.020  1.369
 BQK  SAP  CAV  aromatic  1.739  0.020  1.739
 BQK  NAL  CAV  aromatic  1.285  0.020  1.285
 BQK  CAV  NAO  single    1.375  0.020  1.375
 BQK  O    C    double    1.209  0.020  1.209
 BQK  NAO  C    single    1.375  0.020  1.375
 BQK  C    CA   single    1.515  0.020  1.515
 BQK  N    CA   single    1.451  0.020  1.451
 BQK  N    CAJ  single    1.457  0.020  1.457
 BQK  CA   CB   single    1.545  0.020  1.545
 BQK  CAJ  CAI  single    1.524  0.020  1.524
 BQK  CB   NAM  single    1.449  0.020  1.449
 BQK  CAI  NAM  single    1.456  0.020  1.456
 BQK  N    H1   single    0.890  0.020  1.040
 BQK  CA   H3   single    0.970  0.020  1.090
 BQK  CB   H4   single    0.970  0.020  1.090
 BQK  CB   H5   single    0.970  0.020  1.090
 BQK  CAA  H6   single    0.970  0.020  1.090
 BQK  CAA  H7   single    0.970  0.020  1.090
 BQK  CAA  H8   single    0.970  0.020  1.090
 BQK  CAF  H9   single    0.930  0.020  1.080
 BQK  CAG  H10  single    0.930  0.020  1.080
 BQK  CAH  H11  single    0.930  0.020  1.080
 BQK  CAI  H12  single    0.970  0.020  1.090
 BQK  CAI  H13  single    0.970  0.020  1.090
 BQK  CAJ  H14  single    0.970  0.020  1.090
 BQK  CAJ  H15  single    0.970  0.020  1.090
 BQK  NAM  H16  single    0.890  0.020  1.040
 BQK  NAO  H18  single    0.860  0.020  1.020
 BQK  OAD  H19  single    0.850  0.020  0.980
 BQK  OAE  H20  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
 BQK  H1   N    CAJ  109.20  3.000
 BQK  H1   N    CA   109.17  3.000
 BQK  CAJ  N    CA   111.40  3.000
 BQK  H3   CA   CB   107.71  3.000
 BQK  H3   CA   C    109.42  3.000
 BQK  CB   CA   C    109.54  3.000
 BQK  H3   CA   N    107.73  3.000
 BQK  CB   CA   N    112.74  3.000
 BQK  C    CA   N    109.62  3.000
 BQK  NAO  C    O    123.56  3.000
 BQK  NAO  C    CA   113.34  3.000
 BQK  O    C    CA   123.04  3.000
 BQK  H5   CB   H4   107.11  3.000
 BQK  H5   CB   NAM  108.64  3.000
 BQK  H4   CB   NAM  108.90  3.000
 BQK  H5   CB   CA   108.70  3.000
 BQK  H4   CB   CA   110.87  3.000
 BQK  NAM  CB   CA   112.45  3.000
 BQK  H9   CAF  CAT  120.16  3.000
 BQK  H9   CAF  CAS  120.21  3.000
 BQK  CAT  CAF  CAS  119.62  3.000
 BQK  H10  CAG  CAU  120.88  3.000
 BQK  H10  CAG  CAS  119.92  3.000
 BQK  CAU  CAG  CAS  119.20  3.000
 BQK  H11  CAH  CAU  120.85  3.000
 BQK  H11  CAH  CAT  120.06  3.000
 BQK  CAU  CAH  CAT  119.08  3.000
 BQK  H13  CAI  H12  106.84  3.000
 BQK  H13  CAI  NAM  108.78  3.000
 BQK  H12  CAI  NAM  108.32  3.000
 BQK  H13  CAI  CAJ  110.57  3.000
 BQK  H12  CAI  CAJ  109.29  3.000
 BQK  NAM  CAI  CAJ  112.84  3.000
 BQK  H15  CAJ  H14  106.84  3.000
 BQK  H15  CAJ  CAI  109.46  3.000
 BQK  H14  CAJ  CAI  110.69  3.000
 BQK  H15  CAJ  N    108.29  3.000
 BQK  H14  CAJ  N    108.44  3.000
 BQK  CAI  CAJ  N    112.92  3.000
 BQK  OAB  CAQ  CAW  121.09  3.000
 BQK  OAB  CAQ  CAA  122.61  3.000
 BQK  CAW  CAQ  CAA  116.30  3.000
 BQK  OAD  CAS  CAG  117.44  3.000
 BQK  CAG  CAS  CAF  120.40  3.000
 BQK  OAD  CAS  CAF  122.15  3.000
 BQK  OAE  CAT  CAH  117.45  3.000
 BQK  CAH  CAT  CAF  120.60  3.000
 BQK  OAE  CAT  CAF  121.95  3.000
 BQK  CAX  CAU  CAH  119.74  3.000
 BQK  CAX  CAU  CAG  119.09  3.000
 BQK  CAH  CAU  CAG  121.08  3.000
 BQK  SAP  CAV  NAO  119.19  3.000
 BQK  NAO  CAV  NAL  126.35  3.000
 BQK  SAP  CAV  NAL  114.45  3.000
 BQK  NAL  CAW  CAX  115.87  3.000
 BQK  NAL  CAW  CAQ  118.39  3.000
 BQK  CAX  CAW  CAQ  125.67  3.000
 BQK  SAP  CAX  CAW  108.84  3.000
 BQK  SAP  CAX  CAU  118.65  3.000
 BQK  CAW  CAX  CAU  132.48  3.000
 BQK  CAW  NAL  CAV  111.44  3.000
 BQK  H16  NAM  CAI  109.27  3.000
 BQK  H16  NAM  CB   109.16  3.000
 BQK  CAI  NAM  CB   111.98  3.000
 BQK  H18  NAO  CAV  116.86  3.000
 BQK  H18  NAO  C    116.96  3.000
 BQK  CAV  NAO  C    125.99  3.000
 BQK  H20  OAE  CAT  110.76  3.000
 BQK  CAX  SAP  CAV   89.39  3.000
 BQK  H19  OAD  CAS  110.73  3.000
 BQK  H8   CAA  H7   109.47  3.000
 BQK  H8   CAA  H6   106.31  3.000
 BQK  H7   CAA  H6   109.47  3.000
 BQK  H8   CAA  CAQ  110.37  3.000
 BQK  H7   CAA  CAQ  110.39  3.000
 BQK  H6   CAA  CAQ  110.75  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
 BQK  CONST_01  CAU  CAG  CAS  CAF    0.00   0.0  0
 BQK  CONST_02  CAU  CAH  CAT  CAF    0.00   0.0  0
 BQK  CONST_03  CAT  CAF  CAS  CAG    0.00   0.0  0
 BQK  CONST_04  CAT  CAH  CAU  CAG    0.00   0.0  0
 BQK  CONST_07  CAS  CAF  CAT  CAH    0.00   0.0  0
 BQK  CONST_08  CAS  CAG  CAU  CAH    0.00   0.0  0
 BQK  CONST_11  CAX  CAU  CAG  CAS  180.00   0.0  0
 BQK  CONST_12  CAX  CAU  CAH  CAT  180.00   0.0  0
 BQK  CONST_13  NAL  CAW  CAX  CAU  180.00   0.0  0
 BQK  CONST_14  CAV  SAP  CAX  CAU  180.00   0.0  0
 BQK  CONST_15  CAW  CAX  SAP  CAV    0.00   0.0  0
 BQK  CONST_16  CAX  CAW  NAL  CAV    0.00   0.0  0
 BQK  CONST_17  SAP  CAV  NAL  CAW    0.00   0.0  0
 BQK  CONST_18  NAL  CAV  SAP  CAX    0.00   0.0  0
 BQK  CONST_19  SAP  CAX  CAW  NAL    0.00   0.0  0
 BQK  CONST_20  CAU  CAX  CAW  CAQ    0.00   0.0  0
 BQK  CONST_21  SAP  CAX  CAW  CAQ  180.00   0.0  0
 BQK  CONST_22  CAV  NAL  CAW  CAQ  180.00   0.0  0
 BQK  CONST_23  OAE  CAT  CAF  CAS  180.00   0.0  0
 BQK  CONST_24  OAD  CAS  CAF  CAT  180.00   0.0  0
 BQK  CONST_25  OAD  CAS  CAG  CAU  180.00   0.0  0
 BQK  CONST_26  OAE  CAT  CAH  CAU  180.00   0.0  0
 BQK  CONST_27  NAO  CAV  NAL  CAW  180.00   0.0  0
 BQK  CONST_28  NAO  CAV  SAP  CAX  180.00   0.0  0
 BQK  CONST_29  H10  CAG  CAS  CAF  180.00   0.0  0
 BQK  CONST_30  H11  CAH  CAT  CAF  180.00   0.0  0
 BQK  CONST_31  H9   CAF  CAS  CAG  180.00   0.0  0
 BQK  CONST_32  CAV  NAO  C    CA   180.00   0.0  0
 BQK  CONST_36  CAV  NAO  C    O      0.00   0.0  0
 BQK  Var_01    NAM  CAI  CAJ  N    -52.48  30.0  1
 BQK  Var_02    CAI  CAJ  N    CA    52.32  30.0  1
 BQK  Var_03    CAI  NAM  CB   CA   -51.32  30.0  1
 BQK  Var_04    CAJ  CAI  NAM  CB    51.69  30.0  1
 BQK  Var_05    CAX  CAW  CAQ  CAA  172.92  30.0  2
 BQK  Var_06    H6   CAA  CAQ  CAW   58.61  30.0  3

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
 BQK  chir_01  CA  C  N  CB  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
 BQK  plan-1  CAQ  0.020
 BQK  plan-1  CAU  0.020
 BQK  plan-1  CAV  0.020
 BQK  plan-1  CAW  0.020
 BQK  plan-1  CAX  0.020
 BQK  plan-1  NAL  0.020
 BQK  plan-1  NAO  0.020
 BQK  plan-1  SAP  0.020
 BQK  plan-2  CAF  0.020
 BQK  plan-2  CAG  0.020
 BQK  plan-2  CAH  0.020
 BQK  plan-2  CAS  0.020
 BQK  plan-2  CAT  0.020
 BQK  plan-2  CAU  0.020
 BQK  plan-2  CAX  0.020
 BQK  plan-2  OAE  0.020
 BQK  plan-2  H9   0.020
 BQK  plan-2  H10  0.020
 BQK  plan-2  H11  0.020
 BQK  plan-2  OAD  0.020
 BQK  plan-3  CA   0.020
 BQK  plan-3  C    0.020
 BQK  plan-3  O    0.020
 BQK  plan-3  CAV  0.020
 BQK  plan-3  NAO  0.020
 BQK  plan-3  H18  0.020
 BQK  plan-4  CAQ  0.020
 BQK  plan-4  CAW  0.020
 BQK  plan-4  OAB  0.020
 BQK  plan-4  CAA  0.020

