# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 17:18:49 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)[C@H](Cc1cccc(c1)C(O)=O)N[S](=O)(=O)Cc2ccccc2
#
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
 BSH  BSH  '3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid'  ligand  42  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 OK
;

data_comp_BSH
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
 BSH  OAA   O  OC    -1  -0.592   7.1664   0.4361  -1.2761
 BSH  OAB   O  OS     0  -0.652  -1.8022   1.1772  -0.6112
 BSH  OAC   O  OS     0  -0.664  -2.9310   1.6829   1.5717
 BSH  OAD   O  O      0  -0.590   6.4479   1.4381   0.5805
 BSH  OAE   O  OH1    0  -0.614   0.5552  -1.6100   2.9385
 BSH  OAF   O  OH1    0  -0.615   2.4916  -1.4567   1.7117
 BSH  CAH   C  CR16   0  -0.259  -6.5308  -0.4569  -1.5923
 BSH  CAI   C  CR16   0  -0.243  -5.3433  -0.8102  -2.2202
 BSH  CAJ   C  CR16   0  -0.242  -6.5474  -0.2312  -0.2221
 BSH  CAK   C  CR16   0  -0.228   3.2289  -0.3157  -2.4783
 BSH  CAL   C  CR16   0  -0.277  -4.1758  -0.9327  -1.4811
 BSH  CAM   C  CR16   0  -0.277  -5.3794  -0.3541   0.5169
 BSH  CAN   C  CR16   0  -0.289   2.1881   0.0970  -1.6608
 BSH  CAO   C  CR16   0  -0.301   4.5468  -0.0848  -2.1056
 BSH  CAP   C  CR16   0  -0.370   3.7802   0.9657  -0.0945
 BSH  CAQ   C  CH2    0  -0.514   1.3206   1.1809   0.4388
 BSH  CAR   C  CH2    0  -0.710  -2.9242  -0.8181   0.6880
 BSH  NAS   N  NC1    0  -0.778  -0.7526   0.4579   1.6283
 BSH  CAT   C  C      0   0.402   6.2809   0.8356  -0.4968
 BSH  CAU   C  CR6    0   0.113  -4.1870  -0.7113  -0.1068
 BSH  CAV   C  CR6    0   0.060   2.4527   0.7431  -0.4519
 BSH  CAW   C  CR6    0  -0.078   4.8376   0.5632  -0.9094
 BSH  CAX   C  CH1    0  -0.307   0.4649   0.0061   0.9449
 BSH  SAZ   S  S      0   1.367  -2.1208   0.7890   0.7569
 BSH  BOR   B  B      0   0.541   1.2147  -1.0400   1.8990
 BSH  HAJ   H  HCR6   0   0.260  -7.4705   0.0416   0.2721
 BSH  HAK   H  HCR6   0   0.252   3.0094  -0.8183  -3.4119
 BSH  HAL   H  HCR6   0   0.257  -3.2533  -1.2148  -1.9733
 BSH  HAM   H  HCR6   0   0.258  -5.3986  -0.1844   1.5861
 BSH  HAN   H  HCR6   0   0.249   1.1634  -0.0824  -1.9662
 BSH  HAO   H  HCR6   0   0.245   5.3551  -0.4063  -2.7489
 BSH  HAP   H  HCR6   0   0.250   4.0029   1.4674   0.8398
 BSH  HAQ   H  HCH2   0   0.258   1.7152   1.7395   1.2916
 BSH  HAQA  H  HCH2   0   0.267   0.6764   1.8681  -0.1142
 BSH  HAR   H  HCH2   0   0.324  -3.1020  -1.1168   1.7211
 BSH  HARA  H  HCH2   0   0.321  -2.2141  -1.5153   0.2399
 BSH  HNAS  H  HNC1   0   0.421  -0.6047   1.1563   2.3504
 BSH  HAX   H  HCH1   0   0.272   0.1443  -0.5737   0.0705
 BSH  H17   H  HOH1   0   0.477  -0.3419  -1.2638   3.0182
 BSH  H18   H  HOH1   0   0.486   2.9473  -1.0221   0.9833
 BSH  HAH   H  HCR6   0   0.261  -7.4416  -0.3631  -2.1691
 BSH  HAI   H  HCR6   0   0.260  -5.3266  -0.9882  -3.2872

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
 BSH  OAA  CAT   deloc     1.245  0.020  1.245
 BSH  OAB  SAZ   double    1.457  0.020  1.457
 BSH  OAC  SAZ   double    1.456  0.020  1.456
 BSH  OAD  CAT   deloc     1.246  0.020  1.246
 BSH  OAE  BOR   single    1.357  0.020  1.357
 BSH  OAF  BOR   single    1.356  0.020  1.356
 BSH  CAH  CAI   aromatic  1.389  0.020  1.389
 BSH  CAH  CAJ   aromatic  1.389  0.020  1.389
 BSH  CAH  HAH   single    0.930  0.020  1.080
 BSH  CAI  CAL   aromatic  1.387  0.020  1.387
 BSH  CAI  HAI   single    0.930  0.020  1.080
 BSH  CAJ  CAM   aromatic  1.388  0.020  1.388
 BSH  CAJ  HAJ   single    0.930  0.020  1.080
 BSH  CAK  CAN   aromatic  1.386  0.020  1.386
 BSH  CAK  CAO   aromatic  1.389  0.020  1.389
 BSH  CAK  HAK   single    0.930  0.020  1.080
 BSH  CAL  CAU   aromatic  1.392  0.020  1.392
 BSH  CAL  HAL   single    0.930  0.020  1.080
 BSH  CAM  CAU   aromatic  1.392  0.020  1.392
 BSH  CAM  HAM   single    0.930  0.020  1.080
 BSH  CAN  CAV   aromatic  1.396  0.020  1.396
 BSH  CAN  HAN   single    0.930  0.020  1.080
 BSH  CAO  CAW   aromatic  1.391  0.020  1.391
 BSH  CAO  HAO   single    0.930  0.020  1.080
 BSH  CAP  CAV   aromatic  1.393  0.020  1.393
 BSH  CAP  CAW   aromatic  1.394  0.020  1.394
 BSH  CAP  HAP   single    0.930  0.020  1.080
 BSH  CAQ  CAV   single    1.506  0.020  1.506
 BSH  CAQ  CAX   single    1.539  0.020  1.539
 BSH  CAQ  HAQ   single    0.970  0.020  1.090
 BSH  CAQ  HAQA  single    0.970  0.020  1.090
 BSH  CAR  CAU   single    1.496  0.020  1.496
 BSH  CAR  SAZ   single    1.798  0.020  1.798
 BSH  CAR  HAR   single    0.970  0.020  1.090
 BSH  CAR  HARA  single    0.970  0.020  1.090
 BSH  NAS  CAX   single    1.467  0.020  1.467
 BSH  NAS  SAZ   single    1.656  0.020  1.656
 BSH  NAS  HNAS  single    0.890  0.020  1.040
 BSH  CAT  CAW   single    1.526  0.020  1.526
 BSH  CAX  BOR   single    1.602  0.020  1.602
 BSH  CAX  HAX   single    0.970  0.020  1.090
 BSH  OAE  H17   single    0.850  0.020  0.980
 BSH  OAF  H18   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
 BSH  H17   OAE  BOR  111.37  3.000
 BSH  H18   OAF  BOR  114.29  3.000
 BSH  HAH   CAH  CAJ  120.12  3.000
 BSH  HAH   CAH  CAI  120.05  3.000
 BSH  CAJ   CAH  CAI  119.84  3.000
 BSH  HAI   CAI  CAL  119.86  3.000
 BSH  HAI   CAI  CAH  120.06  3.000
 BSH  CAL   CAI  CAH  120.08  3.000
 BSH  HAJ   CAJ  CAM  119.82  3.000
 BSH  HAJ   CAJ  CAH  120.11  3.000
 BSH  CAM   CAJ  CAH  120.07  3.000
 BSH  HAK   CAK  CAO  120.06  3.000
 BSH  HAK   CAK  CAN  119.64  3.000
 BSH  CAO   CAK  CAN  120.30  3.000
 BSH  HAL   CAL  CAU  119.80  3.000
 BSH  HAL   CAL  CAI  119.86  3.000
 BSH  CAU   CAL  CAI  120.34  3.000
 BSH  HAM   CAM  CAU  119.85  3.000
 BSH  HAM   CAM  CAJ  119.81  3.000
 BSH  CAU   CAM  CAJ  120.33  3.000
 BSH  HAN   CAN  CAV  119.98  3.000
 BSH  HAN   CAN  CAK  119.61  3.000
 BSH  CAV   CAN  CAK  120.41  3.000
 BSH  HAO   CAO  CAW  119.57  3.000
 BSH  HAO   CAO  CAK  120.00  3.000
 BSH  CAW   CAO  CAK  120.44  3.000
 BSH  HAP   CAP  CAW  118.80  3.000
 BSH  HAP   CAP  CAV  119.41  3.000
 BSH  CAW   CAP  CAV  121.79  3.000
 BSH  HAQA  CAQ  HAQ  106.64  3.000
 BSH  HAQA  CAQ  CAX  108.60  3.000
 BSH  HAQ   CAQ  CAX  109.53  3.000
 BSH  HAQA  CAQ  CAV  109.08  3.000
 BSH  HAQ   CAQ  CAV  109.79  3.000
 BSH  CAX   CAQ  CAV  112.99  3.000
 BSH  HARA  CAR  HAR  108.67  3.000
 BSH  HARA  CAR  SAZ  107.22  3.000
 BSH  HAR   CAR  SAZ  106.35  3.000
 BSH  HARA  CAR  CAU  112.13  3.000
 BSH  HAR   CAR  CAU  112.67  3.000
 BSH  SAZ   CAR  CAU  109.50  3.000
 BSH  HNAS  NAS  SAZ  110.92  3.000
 BSH  HNAS  NAS  CAX  114.97  3.000
 BSH  SAZ   NAS  CAX  120.14  3.000
 BSH  CAW   CAT  OAD  116.56  3.000
 BSH  CAW   CAT  OAA  116.50  3.000
 BSH  OAD   CAT  OAA  126.94  3.000
 BSH  CAR   CAU  CAM  120.21  3.000
 BSH  CAR   CAU  CAL  120.42  3.000
 BSH  CAM   CAU  CAL  119.34  3.000
 BSH  CAQ   CAV  CAP  121.23  3.000
 BSH  CAQ   CAV  CAN  120.29  3.000
 BSH  CAP   CAV  CAN  118.48  3.000
 BSH  CAT   CAW  CAP  120.52  3.000
 BSH  CAT   CAW  CAO  120.90  3.000
 BSH  CAP   CAW  CAO  118.58  3.000
 BSH  HAX   CAX  BOR  105.45  3.000
 BSH  HAX   CAX  NAS  106.94  3.000
 BSH  BOR   CAX  NAS  108.18  3.000
 BSH  HAX   CAX  CAQ  107.69  3.000
 BSH  BOR   CAX  CAQ  115.73  3.000
 BSH  NAS   CAX  CAQ  112.29  3.000
 BSH  NAS   SAZ  CAR  102.16  3.000
 BSH  NAS   SAZ  OAC  106.74  3.000
 BSH  CAR   SAZ  OAC  108.77  3.000
 BSH  NAS   SAZ  OAB  111.51  3.000
 BSH  CAR   SAZ  OAB  107.45  3.000
 BSH  OAC   SAZ  OAB  118.91  3.000
 BSH  CAX   BOR  OAF  123.99  3.000
 BSH  CAX   BOR  OAE  120.21  3.000
 BSH  OAF   BOR  OAE  115.75  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
 BSH  CONST_01  CAU  CAL  CAI  CAH    0.00   0.0  0
 BSH  CONST_02  CAU  CAM  CAJ  CAH    0.00   0.0  0
 BSH  CONST_03  CAM  CAJ  CAH  CAI    0.00   0.0  0
 BSH  CONST_04  CAM  CAU  CAL  CAI    0.00   0.0  0
 BSH  CONST_05  CAL  CAI  CAH  CAJ    0.00   0.0  0
 BSH  CONST_06  CAL  CAU  CAM  CAJ    0.00   0.0  0
 BSH  CONST_07  CAP  CAV  CAN  CAK    0.00   0.0  0
 BSH  CONST_08  CAP  CAW  CAO  CAK    0.00   0.0  0
 BSH  CONST_09  CAW  CAO  CAK  CAN    0.00   0.0  0
 BSH  CONST_10  CAW  CAP  CAV  CAN    0.00   0.0  0
 BSH  CONST_11  CAV  CAN  CAK  CAO    0.00   0.0  0
 BSH  CONST_12  CAV  CAP  CAW  CAO    0.00   0.0  0
 BSH  CONST_13  CAR  CAU  CAL  CAI  180.00   0.0  0
 BSH  CONST_14  CAR  CAU  CAM  CAJ  180.00   0.0  0
 BSH  CONST_15  CAQ  CAV  CAN  CAK  180.00   0.0  0
 BSH  CONST_16  CAT  CAW  CAO  CAK  180.00   0.0  0
 BSH  CONST_17  CAW  CAP  CAV  CAQ  180.00   0.0  0
 BSH  CONST_18  CAV  CAP  CAW  CAT  180.00   0.0  0
 BSH  CONST_19  HAL  CAL  CAI  CAH  180.00   0.0  0
 BSH  CONST_20  HAM  CAM  CAJ  CAH  180.00   0.0  0
 BSH  CONST_21  HAJ  CAJ  CAH  CAI  180.00   0.0  0
 BSH  CONST_22  HAI  CAI  CAH  CAJ  180.00   0.0  0
 BSH  CONST_23  HAH  CAH  CAI  CAL  180.00   0.0  0
 BSH  CONST_24  HAO  CAO  CAK  CAN  180.00   0.0  0
 BSH  CONST_25  HAP  CAP  CAV  CAN  180.00   0.0  0
 BSH  CONST_26  HAN  CAN  CAK  CAO  180.00   0.0  0
 BSH  CONST_27  HAK  CAK  CAN  CAV  180.00   0.0  0
 BSH  Var_01    CAO  CAW  CAT  OAA   -0.74  30.0  2
 BSH  Var_02    SAZ  CAR  CAU  CAL   90.53  30.0  2
 BSH  Var_03    CAX  CAQ  CAV  CAN   62.18  30.0  3
 BSH  Var_04    CAU  CAR  SAZ  OAB  -61.20  30.0  1
 BSH  Var_05    CAX  NAS  SAZ  OAB  -26.40  30.0  1

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
 BSH  chir_01  CAX  CAQ  NAS  BOR  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
 BSH  plan-1  CAH  0.020
 BSH  plan-1  CAI  0.020
 BSH  plan-1  CAJ  0.020
 BSH  plan-1  CAL  0.020
 BSH  plan-1  CAM  0.020
 BSH  plan-1  CAR  0.020
 BSH  plan-1  CAU  0.020
 BSH  plan-1  HAJ  0.020
 BSH  plan-1  HAL  0.020
 BSH  plan-1  HAM  0.020
 BSH  plan-1  HAH  0.020
 BSH  plan-1  HAI  0.020
 BSH  plan-2  CAK  0.020
 BSH  plan-2  CAN  0.020
 BSH  plan-2  CAO  0.020
 BSH  plan-2  CAP  0.020
 BSH  plan-2  CAQ  0.020
 BSH  plan-2  CAT  0.020
 BSH  plan-2  CAV  0.020
 BSH  plan-2  CAW  0.020
 BSH  plan-2  HAK  0.020
 BSH  plan-2  HAN  0.020
 BSH  plan-2  HAO  0.020
 BSH  plan-2  HAP  0.020
 BSH  plan-3  OAA  0.020
 BSH  plan-3  OAD  0.020
 BSH  plan-3  CAT  0.020
 BSH  plan-3  CAW  0.020

