# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 06:05:36 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: trihydroxy{(1S)-1-[(methylsulfonyl)amino]ethyl}borate(1-)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N[S](C)(=O)=O)[B-](O)(O)O
#
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
 HQZ  HQZ  trihydroxy{(1S)-1-[(methylsulfonyl)amino]ethyl}borate(1-)  ligand  22  11  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HQZ
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
 HQZ  OAA   O  OS     0  -0.694  -1.9659  -0.1549  -1.7278
 HQZ  SAP   S  S      0   1.342  -1.8945  -0.0088  -0.2770
 HQZ  OAB   O  OS     0  -0.698  -2.6649   1.0586   0.3582
 HQZ  CAL   C  CH3    0  -0.798  -2.4819  -1.5324   0.4461
 HQZ  NAM   N  NC1    0  -0.753  -0.3381   0.2186   0.1225
 HQZ  CAK   C  CH1    0  -0.279   0.8135  -0.3932  -0.5564
 HQZ  CAJ   C  CH3    0  -0.699   0.7918  -1.9194  -0.5044
 HQZ  B     B  B     -1   0.462   2.1682   0.2683   0.1523
 HQZ  OAC   O  OB     0  -0.751   2.1620   0.0259   1.6084
 HQZ  OAD   O  OB     0  -0.745   3.3138  -0.3623  -0.5265
 HQZ  OXT   O  OB     0  -0.733   2.1792   1.7321   0.0442
 HQZ  HAL1  H  HCH3   0   0.280  -1.9390  -2.3760   0.0299
 HQZ  HAL2  H  HCH3   0   0.281  -2.3389  -1.4948   1.5238
 HQZ  HAL3  H  HCH3   0   0.290  -3.5426  -1.6268   0.2180
 HQZ  HAM   H  HNC1   0   0.396  -0.2013   0.3945   1.1116
 HQZ  HAK   H  HCH1   0   0.190   0.7603  -0.0853  -1.6067
 HQZ  HAJ1  H  HCH3   0   0.206  -0.0570  -2.3608  -1.0342
 HQZ  HAJ2  H  HCH3   0   0.227   1.6936  -2.3256  -0.9622
 HQZ  HAJ3  H  HCH3   0   0.201   0.7563  -2.2809   0.5274
 HQZ  HAC   H  H      0   0.422   2.1973  -0.9191   1.7739
 HQZ  HAD   H  H      0   0.430   4.1260   0.0313  -0.1952
 HQZ  HXT   H  H      0   0.422   1.9206   1.9856  -0.8441

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
 HQZ  OAA  SAP   double  1.460  0.020  1.460
 HQZ  SAP  OAB   double  1.462  0.020  1.462
 HQZ  SAP  CAL   single  1.786  0.020  1.786
 HQZ  SAP  NAM   single  1.623  0.020  1.623
 HQZ  NAM  CAK   single  1.470  0.020  1.470
 HQZ  CAK  CAJ   single  1.527  0.020  1.527
 HQZ  CAK  B     single  1.666  0.020  1.666
 HQZ  B    OAC   single  1.476  0.020  1.476
 HQZ  B    OAD   single  1.473  0.020  1.473
 HQZ  B    OXT   single  1.468  0.020  1.468
 HQZ  CAL  HAL1  single  0.970  0.020  1.090
 HQZ  CAL  HAL2  single  0.970  0.020  1.090
 HQZ  CAL  HAL3  single  0.970  0.020  1.090
 HQZ  NAM  HAM   single  0.890  0.020  1.040
 HQZ  CAK  HAK   single  0.970  0.020  1.090
 HQZ  CAJ  HAJ1  single  0.970  0.020  1.090
 HQZ  CAJ  HAJ2  single  0.970  0.020  1.090
 HQZ  CAJ  HAJ3  single  0.970  0.020  1.090
 HQZ  OAC  HAC   single  0.850  0.020  0.980
 HQZ  OAD  HAD   single  0.850  0.020  0.980
 HQZ  OXT  HXT   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
 HQZ  NAM   SAP  CAL   109.59  3.000
 HQZ  NAM   SAP  OAB   107.23  3.000
 HQZ  CAL   SAP  OAB   105.89  3.000
 HQZ  NAM   SAP  OAA   107.79  3.000
 HQZ  CAL   SAP  OAA   107.51  3.000
 HQZ  OAB   SAP  OAA   118.63  3.000
 HQZ  HAL3  CAL  HAL2  109.79  3.000
 HQZ  HAL3  CAL  HAL1  109.83  3.000
 HQZ  HAL2  CAL  HAL1  109.93  3.000
 HQZ  HAL3  CAL  SAP   108.03  3.000
 HQZ  HAL2  CAL  SAP   109.17  3.000
 HQZ  HAL1  CAL  SAP   110.07  3.000
 HQZ  HAM   NAM  CAK   114.65  3.000
 HQZ  HAM   NAM  SAP   113.19  3.000
 HQZ  CAK   NAM  SAP   125.40  3.000
 HQZ  HAK   CAK  B     109.61  3.000
 HQZ  HAK   CAK  CAJ   108.23  3.000
 HQZ  B     CAK  CAJ   113.20  3.000
 HQZ  HAK   CAK  NAM   106.72  3.000
 HQZ  B     CAK  NAM   105.98  3.000
 HQZ  CAJ   CAK  NAM   112.90  3.000
 HQZ  HAJ3  CAJ  HAJ2  107.45  3.000
 HQZ  HAJ3  CAJ  HAJ1  107.36  3.000
 HQZ  HAJ2  CAJ  HAJ1  106.75  3.000
 HQZ  HAJ3  CAJ  CAK   111.28  3.000
 HQZ  HAJ2  CAJ  CAK   110.27  3.000
 HQZ  HAJ1  CAJ  CAK   113.45  3.000
 HQZ  OXT   B    OAD   112.77  3.000
 HQZ  OXT   B    OAC   103.68  3.000
 HQZ  OAD   B    OAC   112.79  3.000
 HQZ  OXT   B    CAK   111.76  3.000
 HQZ  OAD   B    CAK   105.45  3.000
 HQZ  OAC   B    CAK   110.55  3.000
 HQZ  HAC   OAC  B     109.36  3.000
 HQZ  HAD   OAD  B     108.84  3.000
 HQZ  HXT   OXT  B     109.25  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
 HQZ  Var_01  CAK   NAM  SAP  OAA  -34.55  30.0  3
 HQZ  Var_02  HAL1  CAL  SAP  OAA   53.14  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
 HQZ  chir_01  CAK  NAM  CAJ  B  positiv

