# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 12:17:38 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  30  18  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  OH1   0  -0.592   5.8403   0.8141  -0.1879
 BSG  OAB   O  OS    0  -0.658  -1.0390  -0.1641   1.6729
 BSG  OAC   O  OS    0  -0.666  -0.9549   2.0574   0.5170
 BSG  OAD   O  O     0  -0.436   5.7152  -1.2288   0.6962
 BSG  OAE   O  OH1   0  -0.609  -5.4211  -1.0704  -1.5494
 BSG  OAF   O  OH1   0  -0.618  -5.9883   0.1967   0.3461
 BSG  CAH   C  CR16  0  -0.264   1.5709  -1.2676  -0.0186
 BSG  CAI   C  CR16  0  -0.262   1.7897   0.9141  -0.9982
 BSG  CAJ   C  CR16  0  -0.243   2.9304  -1.2901   0.2353
 BSG  CAK   C  CR16  0  -0.246   3.1509   0.8968  -0.7440
 BSG  CAL   C  CH2   0  -0.536  -3.6309  -0.6826   0.3027
 BSG  NAN   N  NC1   0  -0.753  -2.8967   0.5595   0.0306
 BSG  CAO   C  C     0   0.534   5.1835  -0.2777   0.1752
 BSG  CAP   C  CR6   0   0.118   0.9903  -0.1685  -0.6446
 BSG  CAQ   C  CR6   0  -0.088   3.7309  -0.2074  -0.1224
 BSG  SAS   S  S     0   1.369  -1.3096   0.6450   0.4913
 BSG  BOR   B  B     0   0.542  -5.0817  -0.5356  -0.3482
 BSG  HAH   H  HCR6  0   0.266   0.9609  -2.1169   0.2606
 BSG  HAI   H  HCR6  0   0.268   1.3501   1.7741  -1.4864
 BSG  HAJ   H  HCR6  0   0.270   3.3693  -2.1538   0.7156
 BSG  HAK   H  HCR6  0   0.272   3.7484   1.7487  -1.0367
 BSG  HAL   H  HCH2  0   0.252  -3.0893  -1.5178  -0.1464
 BSG  HALA  H  HCH2  0   0.259  -3.7015  -0.8857   1.3757
 BSG  HAM   H  HCH2  0   0.329  -0.7374   0.4568  -1.7834
 BSG  HAMA  H  HCH2  0   0.324  -0.8991  -1.1343  -1.0200
 BSG  HNAN  H  HNC1  0   0.420  -3.3812   1.4027   0.3228
 BSG  H10   H  HOH1  0   0.489   6.7804   0.7221   0.0271
 BSG  H11   H  HOH1  0   0.484  -4.7126  -1.5675  -1.9675
 BSG  H12   H  HOH1  0   0.488  -6.8366   0.3024  -0.0985
 BSG  CAM   C  CH2   0  -0.713  -0.4818  -0.1329  -0.9032

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   single    1.325  0.020  1.325
 BSG  OAB  SAS   double    1.457  0.020  1.457
 BSG  OAC  SAS   double    1.457  0.020  1.457
 BSG  OAD  CAO   double    1.208  0.020  1.208
 BSG  OAE  BOR   single    1.358  0.020  1.358
 BSG  OAF  BOR   single    1.357  0.020  1.357
 BSG  CAH  CAJ   aromatic  1.383  0.020  1.383
 BSG  CAH  CAP   aromatic  1.392  0.020  1.392
 BSG  CAH  HAH   single    0.930  0.020  1.080
 BSG  CAI  CAK   aromatic  1.385  0.020  1.385
 BSG  CAI  CAP   aromatic  1.391  0.020  1.391
 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  1.394  0.020  1.394
 BSG  CAK  HAK   single    0.930  0.020  1.080
 BSG  CAL  NAN   single    1.468  0.020  1.468
 BSG  CAL  BOR   single    1.597  0.020  1.597
 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    1.799  0.020  1.799
 BSG  CAM  HAM   single    0.970  0.020  1.090
 BSG  CAM  HAMA  single    0.970  0.020  1.090
 BSG  NAN  SAS   single    1.655  0.020  1.655
 BSG  NAN  HNAN  single    0.890  0.020  1.040
 BSG  CAO  CAQ   single    1.484  0.020  1.484
 BSG  OAA  H10   single    0.850  0.020  0.980
 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  H10   OAA  CAO  110.00  3.000
 BSG  H11   OAE  BOR  113.84  3.000
 BSG  H12   OAF  BOR  114.30  3.000
 BSG  HAH   CAH  CAP  120.04  3.000
 BSG  HAH   CAH  CAJ  119.60  3.000
 BSG  CAP   CAH  CAJ  120.36  3.000
 BSG  HAI   CAI  CAP  119.97  3.000
 BSG  HAI   CAI  CAK  119.47  3.000
 BSG  CAP   CAI  CAK  120.55  3.000
 BSG  HAJ   CAJ  CAQ  120.10  3.000
 BSG  HAJ   CAJ  CAH  119.57  3.000
 BSG  CAQ   CAJ  CAH  120.33  3.000
 BSG  HAK   CAK  CAQ  121.01  3.000
 BSG  HAK   CAK  CAI  118.94  3.000
 BSG  CAQ   CAK  CAI  120.06  3.000
 BSG  HALA  CAL  HAL  107.05  3.000
 BSG  HALA  CAL  BOR  110.99  3.000
 BSG  HAL   CAL  BOR  110.69  3.000
 BSG  HALA  CAL  NAN  111.78  3.000
 BSG  HAL   CAL  NAN  108.83  3.000
 BSG  BOR   CAL  NAN  107.51  3.000
 BSG  HNAN  NAN  SAS  109.55  3.000
 BSG  HNAN  NAN  CAL  114.24  3.000
 BSG  SAS   NAN  CAL  118.14  3.000
 BSG  CAQ   CAO  OAD  123.68  3.000
 BSG  CAQ   CAO  OAA  113.03  3.000
 BSG  OAD   CAO  OAA  123.29  3.000
 BSG  CAM   CAP  CAI  120.21  3.000
 BSG  CAM   CAP  CAH  120.49  3.000
 BSG  CAI   CAP  CAH  119.28  3.000
 BSG  CAO   CAQ  CAK  122.29  3.000
 BSG  CAO   CAQ  CAJ  118.29  3.000
 BSG  CAK   CAQ  CAJ  119.42  3.000
 BSG  NAN   SAS  CAM  101.73  3.000
 BSG  NAN   SAS  OAC  106.77  3.000
 BSG  CAM   SAS  OAC  108.72  3.000
 BSG  NAN   SAS  OAB  112.03  3.000
 BSG  CAM   SAS  OAB  107.64  3.000
 BSG  OAC   SAS  OAB  118.61  3.000
 BSG  CAL   BOR  OAF  116.63  3.000
 BSG  CAL   BOR  OAE  123.46  3.000
 BSG  OAF   BOR  OAE  119.88  3.000
 BSG  HAMA  CAM  HAM  108.69  3.000
 BSG  HAMA  CAM  SAS  107.69  3.000
 BSG  HAM   CAM  SAS  106.51  3.000
 BSG  HAMA  CAM  CAP  111.92  3.000
 BSG  HAM   CAM  CAP  112.56  3.000
 BSG  SAS   CAM  CAP  109.23  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  CONST_15  H10  OAA  CAO  CAQ   180.00   0.0  0
 BSG  Var_01    CAJ  CAQ  CAO  OAA  -178.95  30.0  2
 BSG  Var_02    SAS  CAM  CAP  CAH    91.25  30.0  2
 BSG  Var_03    CAP  CAM  SAS  OAB   -61.01  30.0  1
 BSG  Var_04    CAL  NAN  SAS  OAB   -30.54  30.0  1
 BSG  Var_05    NAN  CAL  BOR  OAE    99.28  30.0  1
 BSG  Var_06    BOR  CAL  NAN  SAS  -175.34  30.0  2

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
 BSG  plan-2  H10  0.020

