# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 10:04:47 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: {[(benzylsulfonyl)amino]methyl}boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)CN[S](=O)(=O)Cc1ccccc1
#
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
 BSF  BSF  '{[(benzylsulfonyl)amino]methyl}boronic acid'  ligand  27  15  .  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_BSF
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
 BSF  OAA   O  OS    0  -0.670  -0.0870   0.5532   1.6179
 BSF  OAB   O  OS    0  -0.669   0.1709   1.9505  -0.4545
 BSF  OAC   O  OH1   0  -0.617  -4.9637  -1.5423   0.4863
 BSF  OAD   O  OH1   0  -0.622  -4.5611   0.3831  -0.8030
 BSF  CAF   C  CR16  0  -0.261   4.8322  -0.2587   0.2132
 BSF  CAG   C  CR16  0  -0.243   4.0116  -0.9683   1.0808
 BSF  CAH   C  CR16  0  -0.242   4.2923   0.3206  -0.9277
 BSF  CAI   C  CR16  0  -0.278   2.6570  -1.0956   0.8100
 BSF  CAJ   C  CR16  0  -0.281   2.9370   0.1941  -1.1975
 BSF  CAK   C  CH2   0  -0.546  -2.5648  -0.6217   0.3985
 BSF  CAL   C  CH2   0  -0.715   0.6470  -0.6424  -0.6177
 BSF  NAM   N  NC1   0  -0.732  -1.8362   0.5078  -0.1650
 BSF  CAN   C  CR6   0   0.120   2.1111  -0.5210  -0.3349
 BSF  SAP   S  S     0   1.363  -0.2445   0.7078   0.1787
 BSF  BOR   B  B     0   0.543  -4.1074  -0.5948   0.0174
 BSF  HAF   H  HCR6  0   0.260   5.8893  -0.1612   0.4238
 BSF  HAG   H  HCR6  0   0.259   4.4274  -1.4237   1.9700
 BSF  HAH   H  HCR6  0   0.259   4.9267   0.8724  -1.6090
 BSF  HAI   H  HCR6  0   0.256   2.0229  -1.6553   1.4861
 BSF  HAJ   H  HCR6  0   0.257   2.5225   0.6424  -2.0917
 BSF  HAK   H  HCH2  0   0.255  -2.1501  -1.5902   0.0865
 BSF  HAKA  H  HCH2  0   0.275  -2.4765  -0.5908   1.4868
 BSF  HAL   H  HCH2  0   0.320   0.4213  -0.5789  -1.6830
 BSF  HALA  H  HCH2  0   0.316   0.2322  -1.5741  -0.2298
 BSF  HNAM  H  HNC1  0   0.415  -2.0481   0.7279  -1.1315
 BSF  H11   H  HOH1  0   0.484  -4.5485  -2.2016   1.0498
 BSF  H12   H  HOH1  0   0.492  -5.4994   0.3211  -1.0126

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
 BSF  OAA  SAP   double    1.456  0.020  1.456
 BSF  OAB  SAP   double    1.455  0.020  1.455
 BSF  OAC  BOR   single    1.360  0.020  1.360
 BSF  OAD  BOR   single    1.355  0.020  1.355
 BSF  CAF  CAG   aromatic  1.389  0.020  1.389
 BSF  CAF  CAH   aromatic  1.389  0.020  1.389
 BSF  CAF  HAF   single    0.930  0.020  1.080
 BSF  CAG  CAI   aromatic  1.387  0.020  1.387
 BSF  CAG  HAG   single    0.930  0.020  1.080
 BSF  CAH  CAJ   aromatic  1.388  0.020  1.388
 BSF  CAH  HAH   single    0.930  0.020  1.080
 BSF  CAI  CAN   aromatic  1.392  0.020  1.392
 BSF  CAI  HAI   single    0.930  0.020  1.080
 BSF  CAJ  CAN   aromatic  1.392  0.020  1.392
 BSF  CAJ  HAJ   single    0.930  0.020  1.080
 BSF  CAK  NAM   single    1.457  0.020  1.457
 BSF  CAK  BOR   single    1.589  0.020  1.589
 BSF  CAK  HAK   single    0.970  0.020  1.090
 BSF  CAK  HAKA  single    0.970  0.020  1.090
 BSF  CAL  CAN   single    1.496  0.020  1.496
 BSF  CAL  SAP   single    1.803  0.020  1.803
 BSF  CAL  HAL   single    0.970  0.020  1.090
 BSF  CAL  HALA  single    0.970  0.020  1.090
 BSF  NAM  SAP   single    1.641  0.020  1.641
 BSF  NAM  HNAM  single    0.890  0.020  1.040
 BSF  OAC  H11   single    0.850  0.020  0.980
 BSF  OAD  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
 BSF  H11   OAC  BOR  114.06  3.000
 BSF  H12   OAD  BOR  114.30  3.000
 BSF  HAF   CAF  CAH  120.13  3.000
 BSF  HAF   CAF  CAG  120.10  3.000
 BSF  CAH   CAF  CAG  119.77  3.000
 BSF  HAG   CAG  CAI  119.80  3.000
 BSF  HAG   CAG  CAF  120.08  3.000
 BSF  CAI   CAG  CAF  120.12  3.000
 BSF  HAH   CAH  CAJ  119.78  3.000
 BSF  HAH   CAH  CAF  120.13  3.000
 BSF  CAJ   CAH  CAF  120.09  3.000
 BSF  HAI   CAI  CAN  119.81  3.000
 BSF  HAI   CAI  CAG  119.83  3.000
 BSF  CAN   CAI  CAG  120.36  3.000
 BSF  HAJ   CAJ  CAN  119.82  3.000
 BSF  HAJ   CAJ  CAH  119.78  3.000
 BSF  CAN   CAJ  CAH  120.39  3.000
 BSF  HAKA  CAK  HAK  106.10  3.000
 BSF  HAKA  CAK  BOR  108.48  3.000
 BSF  HAK   CAK  BOR  108.26  3.000
 BSF  HAKA  CAK  NAM  108.84  3.000
 BSF  HAK   CAK  NAM  112.62  3.000
 BSF  BOR   CAK  NAM  112.30  3.000
 BSF  HALA  CAL  HAL  108.56  3.000
 BSF  HALA  CAL  SAP  107.12  3.000
 BSF  HAL   CAL  SAP  106.58  3.000
 BSF  HALA  CAL  CAN  111.97  3.000
 BSF  HAL   CAL  CAN  112.48  3.000
 BSF  SAP   CAL  CAN  109.85  3.000
 BSF  HNAM  NAM  SAP  112.09  3.000
 BSF  HNAM  NAM  CAK  115.62  3.000
 BSF  SAP   NAM  CAK  119.90  3.000
 BSF  CAL   CAN  CAJ  120.35  3.000
 BSF  CAL   CAN  CAI  120.37  3.000
 BSF  CAJ   CAN  CAI  119.27  3.000
 BSF  NAM   SAP  CAL  107.21  3.000
 BSF  NAM   SAP  OAB  106.85  3.000
 BSF  CAL   SAP  OAB  107.83  3.000
 BSF  NAM   SAP  OAA  107.40  3.000
 BSF  CAL   SAP  OAA  107.67  3.000
 BSF  OAB   SAP  OAA  119.33  3.000
 BSF  CAK   BOR  OAD  118.85  3.000
 BSF  CAK   BOR  OAC  121.10  3.000
 BSF  OAD   BOR  OAC  120.04  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
 BSF  CONST_01  CAN  CAI  CAG  CAF     0.00   0.0  0
 BSF  CONST_02  CAN  CAJ  CAH  CAF     0.00   0.0  0
 BSF  CONST_03  CAJ  CAH  CAF  CAG     0.00   0.0  0
 BSF  CONST_04  CAJ  CAN  CAI  CAG     0.00   0.0  0
 BSF  CONST_05  CAI  CAG  CAF  CAH     0.00   0.0  0
 BSF  CONST_06  CAI  CAN  CAJ  CAH     0.00   0.0  0
 BSF  CONST_07  CAL  CAN  CAI  CAG   180.00   0.0  0
 BSF  CONST_08  CAL  CAN  CAJ  CAH   180.00   0.0  0
 BSF  CONST_09  HAI  CAI  CAG  CAF   180.00   0.0  0
 BSF  CONST_10  HAJ  CAJ  CAH  CAF   180.00   0.0  0
 BSF  CONST_11  HAH  CAH  CAF  CAG   180.00   0.0  0
 BSF  CONST_12  HAG  CAG  CAF  CAH   180.00   0.0  0
 BSF  CONST_13  HAF  CAF  CAG  CAI   180.00   0.0  0
 BSF  Var_01    SAP  CAL  CAN  CAI    87.74  30.0  2
 BSF  Var_02    CAN  CAL  SAP  OAA   -64.41  30.0  1
 BSF  Var_03    CAK  NAM  SAP  OAA   -47.44  30.0  2
 BSF  Var_04    NAM  CAK  BOR  OAC  -177.82  30.0  2
 BSF  Var_05    BOR  CAK  NAM  SAP   176.73  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
 BSF  plan-1  CAF  0.020
 BSF  plan-1  CAG  0.020
 BSF  plan-1  CAH  0.020
 BSF  plan-1  CAI  0.020
 BSF  plan-1  CAJ  0.020
 BSF  plan-1  CAL  0.020
 BSF  plan-1  CAN  0.020
 BSF  plan-1  HAF  0.020
 BSF  plan-1  HAG  0.020
 BSF  plan-1  HAH  0.020
 BSF  plan-1  HAI  0.020
 BSF  plan-1  HAJ  0.020

