# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 10:43:18 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 4-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)CN[S](=O)(=O)Cc1ccc(cc1)C(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
 BSG  BSG  '4-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid'  ligand  29  18  .  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_BSG
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
 BSG  OAA   O  OC    -1  -0.592   5.9013   0.7598  -0.0486
 BSG  OAB   O  OS     0  -0.670  -1.1022  -0.4071   1.5861
 BSG  OAC   O  OS     0  -0.669  -0.9824   1.9695   0.7815
 BSG  OAD   O  O      0  -0.592   5.6715  -1.3765   0.5445
 BSG  OAE   O  OH1    0  -0.617  -5.9640  -1.6424  -0.4994
 BSG  OAF   O  OH1    0  -0.621  -5.7064   0.6861  -0.2898
 BSG  CAH   C  CR16   0  -0.268   1.5593  -1.2293  -0.1972
 BSG  CAI   C  CR16   0  -0.271   1.8119   1.0550  -0.8789
 BSG  CAJ   C  CR16   0  -0.279   2.9193  -1.2997   0.0600
 BSG  CAK   C  CR16   0  -0.278   3.1717   0.9790  -0.6193
 BSG  CAL   C  CH2    0  -0.548  -3.6126  -0.7241  -0.0225
 BSG  NAN   N  NC1    0  -0.731  -2.9472   0.5533   0.2017
 BSG  CAO   C  C      0   0.397   5.2407  -0.2789   0.1425
 BSG  CAP   C  CR6    0   0.113   0.9929  -0.0519  -0.6765
 BSG  CAQ   C  CR6    0  -0.104   3.7458  -0.1976  -0.1441
 BSG  SAS   S  S      0   1.362  -1.3408   0.5793   0.5423
 BSG  BOR   B  B      0   0.543  -5.1713  -0.5584  -0.2824
 BSG  HAH   H  HCR6   0   0.248   0.9340  -2.0991  -0.0356
 BSG  HAI   H  HCR6   0   0.250   1.3861   1.9776  -1.2542
 BSG  HAJ   H  HCR6   0   0.245   3.3467  -2.2231   0.4269
 BSG  HAK   H  HCR6   0   0.245   3.7979   1.8450  -0.7883
 BSG  HAL   H  HCH2   0   0.255  -3.1744  -1.2874  -0.8580
 BSG  HALA  H  HCH2   0   0.276  -3.4835  -1.3505   0.8632
 BSG  HAM   H  HCH2   0   0.318  -0.7178   0.7505  -1.7245
 BSG  HAMA  H  HCH2   0   0.316  -0.8944  -0.9402  -1.2177
 BSG  HNAN  H  HNC1   0   0.414  -3.2113   1.2987  -0.4326
 BSG  H11   H  HOH1   0   0.484  -5.4955  -2.4821  -0.4809
 BSG  H12   H  HOH1   0   0.492  -6.6551   0.7082  -0.4561
 BSG  CAM   C  CH2    0  -0.718  -0.4763   0.0295  -0.9423

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
 BSG  OAA  CAO   deloc     1.246  0.020  1.246
 BSG  OAB  SAS   double    1.456  0.020  1.456
 BSG  OAC  SAS   double    1.455  0.020  1.455
 BSG  OAD  CAO   deloc     1.246  0.020  1.246
 BSG  OAE  BOR   single    1.360  0.020  1.360
 BSG  OAF  BOR   single    1.355  0.020  1.355
 BSG  CAH  CAJ   aromatic  1.386  0.020  1.386
 BSG  CAH  CAP   aromatic  1.392  0.020  1.392
 BSG  CAH  HAH   single    0.930  0.020  1.080
 BSG  CAI  CAK   aromatic  1.386  0.020  1.386
 BSG  CAI  CAP   aromatic  1.392  0.020  1.392
 BSG  CAI  HAI   single    0.930  0.020  1.080
 BSG  CAJ  CAQ   aromatic  1.393  0.020  1.393
 BSG  CAJ  HAJ   single    0.930  0.020  1.080
 BSG  CAK  CAQ   aromatic  1.393  0.020  1.393
 BSG  CAK  HAK   single    0.930  0.020  1.080
 BSG  CAL  NAN   single    1.458  0.020  1.458
 BSG  CAL  BOR   single    1.589  0.020  1.589
 BSG  CAL  HAL   single    0.970  0.020  1.090
 BSG  CAL  HALA  single    0.970  0.020  1.090
 BSG  CAM  CAP   single    1.495  0.020  1.495
 BSG  CAM  SAS   single    1.804  0.020  1.804
 BSG  CAM  HAM   single    0.970  0.020  1.090
 BSG  CAM  HAMA  single    0.970  0.020  1.090
 BSG  NAN  SAS   single    1.642  0.020  1.642
 BSG  NAN  HNAN  single    0.890  0.020  1.040
 BSG  CAO  CAQ   single    1.524  0.020  1.524
 BSG  OAE  H11   single    0.850  0.020  0.980
 BSG  OAF  H12   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
 BSG  H11   OAE  BOR  114.13  3.000
 BSG  H12   OAF  BOR  114.26  3.000
 BSG  HAH   CAH  CAP  119.72  3.000
 BSG  HAH   CAH  CAJ  119.86  3.000
 BSG  CAP   CAH  CAJ  120.42  3.000
 BSG  HAI   CAI  CAP  119.77  3.000
 BSG  HAI   CAI  CAK  119.81  3.000
 BSG  CAP   CAI  CAK  120.42  3.000
 BSG  HAJ   CAJ  CAQ  119.40  3.000
 BSG  HAJ   CAJ  CAH  119.61  3.000
 BSG  CAQ   CAJ  CAH  121.00  3.000
 BSG  HAK   CAK  CAQ  119.40  3.000
 BSG  HAK   CAK  CAI  119.64  3.000
 BSG  CAQ   CAK  CAI  120.97  3.000
 BSG  HALA  CAL  HAL  105.98  3.000
 BSG  HALA  CAL  BOR  107.96  3.000
 BSG  HAL   CAL  BOR  108.68  3.000
 BSG  HALA  CAL  NAN  108.89  3.000
 BSG  HAL   CAL  NAN  112.59  3.000
 BSG  BOR   CAL  NAN  112.43  3.000
 BSG  HNAN  NAN  SAS  111.90  3.000
 BSG  HNAN  NAN  CAL  115.42  3.000
 BSG  SAS   NAN  CAL  119.49  3.000
 BSG  CAQ   CAO  OAD  116.54  3.000
 BSG  CAQ   CAO  OAA  116.53  3.000
 BSG  OAD   CAO  OAA  126.93  3.000
 BSG  CAM   CAP  CAI  120.60  3.000
 BSG  CAM   CAP  CAH  120.48  3.000
 BSG  CAI   CAP  CAH  118.91  3.000
 BSG  CAO   CAQ  CAK  120.90  3.000
 BSG  CAO   CAQ  CAJ  120.81  3.000
 BSG  CAK   CAQ  CAJ  118.29  3.000
 BSG  NAN   SAS  CAM  107.05  3.000
 BSG  NAN   SAS  OAC  106.86  3.000
 BSG  CAM   SAS  OAC  107.96  3.000
 BSG  NAN   SAS  OAB  107.35  3.000
 BSG  CAM   SAS  OAB  107.76  3.000
 BSG  OAC   SAS  OAB  119.28  3.000
 BSG  CAL   BOR  OAF  118.96  3.000
 BSG  CAL   BOR  OAE  120.97  3.000
 BSG  OAF   BOR  OAE  120.07  3.000
 BSG  HAMA  CAM  HAM  108.75  3.000
 BSG  HAMA  CAM  SAS  107.15  3.000
 BSG  HAM   CAM  SAS  106.42  3.000
 BSG  HAMA  CAM  CAP  111.90  3.000
 BSG  HAM   CAM  CAP  112.40  3.000
 BSG  SAS   CAM  CAP  109.95  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
 BSG  CONST_01  CAK  CAQ  CAJ  CAH     0.00   0.0  0
 BSG  CONST_02  CAK  CAI  CAP  CAH     0.00   0.0  0
 BSG  CONST_03  CAJ  CAQ  CAK  CAI     0.00   0.0  0
 BSG  CONST_04  CAJ  CAH  CAP  CAI     0.00   0.0  0
 BSG  CONST_05  CAQ  CAJ  CAH  CAP     0.00   0.0  0
 BSG  CONST_06  CAQ  CAK  CAI  CAP     0.00   0.0  0
 BSG  CONST_07  CAO  CAQ  CAJ  CAH   180.00   0.0  0
 BSG  CONST_08  CAO  CAQ  CAK  CAI   180.00   0.0  0
 BSG  CONST_09  CAM  CAP  CAH  CAJ   180.00   0.0  0
 BSG  CONST_10  CAM  CAP  CAI  CAK   180.00   0.0  0
 BSG  CONST_11  HAI  CAI  CAP  CAH   180.00   0.0  0
 BSG  CONST_12  HAH  CAH  CAP  CAI   180.00   0.0  0
 BSG  CONST_13  HAK  CAK  CAQ  CAJ   180.00   0.0  0
 BSG  CONST_14  HAJ  CAJ  CAQ  CAK   180.00   0.0  0
 BSG  Var_01    CAJ  CAQ  CAO  OAA  -178.94  30.0  2
 BSG  Var_02    SAS  CAM  CAP  CAH    89.75  30.0  2
 BSG  Var_03    CAP  CAM  SAS  OAB   -61.33  30.0  1
 BSG  Var_04    CAL  NAN  SAS  OAB   -48.03  30.0  1
 BSG  Var_05    NAN  CAL  BOR  OAE  -179.36  30.0  2
 BSG  Var_06    BOR  CAL  NAN  SAS   177.79  30.0  1

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
 BSG  plan-1  CAH  0.020
 BSG  plan-1  CAI  0.020
 BSG  plan-1  CAJ  0.020
 BSG  plan-1  CAK  0.020
 BSG  plan-1  CAO  0.020
 BSG  plan-1  CAP  0.020
 BSG  plan-1  CAQ  0.020
 BSG  plan-1  HAH  0.020
 BSG  plan-1  HAI  0.020
 BSG  plan-1  HAJ  0.020
 BSG  plan-1  HAK  0.020
 BSG  plan-1  CAM  0.020
 BSG  plan-2  OAA  0.020
 BSG  plan-2  OAD  0.020
 BSG  plan-2  CAO  0.020
 BSG  plan-2  CAQ  0.020

