# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 11:49:45 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  43  25  .  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_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  OH1   0  -0.593   7.2436   0.2527  -1.0851
 BSH  OAB   O  OS    0  -0.653  -1.6681   0.7864  -0.8232
 BSH  OAC   O  OS    0  -0.661  -2.7528   1.7475   1.2314
 BSH  OAD   O  O     0  -0.436   6.5171   1.1666   0.8140
 BSH  OAE   O  OH1   0  -0.612   0.4777  -1.8369   2.8678
 BSH  OAF   O  OH1   0  -0.613   2.4949  -1.6216   1.7923
 BSH  CAH   C  CR16  0  -0.259  -6.6593  -0.1969  -1.6076
 BSH  CAI   C  CR16  0  -0.242  -5.5376  -0.7615  -2.2013
 BSH  CAJ   C  CR16  0  -0.243  -6.6268   0.1552  -0.2645
 BSH  CAK   C  CR16  0  -0.223   3.3953  -0.3802  -2.4558
 BSH  CAL   C  CR16  0  -0.277  -4.3864  -0.9688  -1.4554
 BSH  CAM   C  CR16  0  -0.278  -5.4750  -0.0519   0.4809
 BSH  CAN   C  CR16  0  -0.271   2.3255  -0.0014  -1.6621
 BSH  CAO   C  CR16  0  -0.271   4.6980  -0.1808  -2.0200
 BSH  CAP   C  CR16  0  -0.342   3.8408   0.7860   0.0143
 BSH  CAQ   C  CH2   0  -0.520   1.3622   0.9896   0.4400
 BSH  CAR   C  CH2   0  -0.703  -3.1001  -0.8212   0.6911
 BSH  NAS   N  NC1   0  -0.781  -0.7589   0.2462   1.5080
 BSH  CAT   C  C     0   0.539   6.2920   0.6537  -0.2557
 BSH  CAU   C  CR6   0   0.109  -4.3492  -0.6211  -0.1078
 BSH  CAV   C  CR6   0   0.069   2.5336   0.5848  -0.4119
 BSH  CAW   C  CR6   0  -0.060   4.9239   0.4071  -0.7793
 BSH  CAX   C  CH1   0  -0.303   0.4929  -0.1992   0.8892
 BSH  SAZ   S  S     0   1.369  -2.0687   0.6455   0.5710
 BSH  BOR   B  B     0   0.543   1.1949  -1.2431   1.8822
 BSH  HAI   H  HCR6  0   0.260  -5.5594  -1.0398  -3.2468
 BSH  HAJ   H  HCR6  0   0.260  -7.4993   0.5921   0.2031
 BSH  HAK   H  HCR6  0   0.270   3.2150  -0.8327  -3.4215
 BSH  HAL   H  HCR6  0   0.258  -3.5154  -1.4131  -1.9207
 BSH  HAM   H  HCR6  0   0.258  -5.4555   0.2199   1.5290
 BSH  HAN   H  HCR6  0   0.265   1.3144  -0.1555  -2.0212
 BSH  HAO   H  HCR6  0   0.271   5.5211  -0.4834  -2.6519
 BSH  HAP   H  HCR6  0   0.275   4.0220   1.2494   0.9767
 BSH  HAQ   H  HCH2  0   0.264   1.7143   1.5387   1.3171
 BSH  HAQA  H  HCH2  0   0.272   0.7380   1.6804  -0.1310
 BSH  HAR   H  HCH2  0   0.323  -3.3008  -0.9725   1.7520
 BSH  HARA  H  HCH2  0   0.321  -2.5038  -1.6585   0.3253
 BSH  HNAS  H  HNC1  0   0.422  -0.6478   0.9073   2.2702
 BSH  HAX   H  HCH1  0   0.280   0.2189  -0.7811   0.0012
 BSH  H16   H  HOH1  0   0.489   8.1148   0.4338  -0.7021
 BSH  H17   H  HOH1  0   0.477  -0.4316  -1.5157   2.8831
 BSH  H18   H  HOH1  0   0.485   2.9886  -1.2019   1.0819
 BSH  HAH   H  HCR6  0   0.261  -7.5576  -0.0358  -2.1894

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   single    1.324  0.020  1.324
 BSH  OAB  SAZ   double    1.457  0.020  1.457
 BSH  OAC  SAZ   double    1.455  0.020  1.455
 BSH  OAD  CAT   double    1.208  0.020  1.208
 BSH  OAE  BOR   single    1.356  0.020  1.356
 BSH  OAF  BOR   single    1.357  0.020  1.357
 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  1.385  0.020  1.385
 BSH  CAK  CAO   aromatic  1.388  0.020  1.388
 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  1.389  0.020  1.389
 BSH  CAP  CAW   aromatic  1.395  0.020  1.395
 BSH  CAP  HAP   single    0.930  0.020  1.080
 BSH  CAQ  CAV   single    1.504  0.020  1.504
 BSH  CAQ  CAX   single    1.540  0.020  1.540
 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    1.797  0.020  1.797
 BSH  CAR  HAR   single    0.970  0.020  1.090
 BSH  CAR  HARA  single    0.970  0.020  1.090
 BSH  NAS  CAX   single    1.466  0.020  1.466
 BSH  NAS  SAZ   single    1.659  0.020  1.659
 BSH  NAS  HNAS  single    0.890  0.020  1.040
 BSH  CAT  CAW   single    1.485  0.020  1.485
 BSH  CAX  BOR   single    1.603  0.020  1.603
 BSH  CAX  HAX   single    0.970  0.020  1.090
 BSH  OAA  H16   single    0.850  0.020  0.980
 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  H16   OAA  CAT  110.00  3.000
 BSH  H17   OAE  BOR  111.37  3.000
 BSH  H18   OAF  BOR  114.78  3.000
 BSH  HAH   CAH  CAJ  120.10  3.000
 BSH  HAH   CAH  CAI  120.06  3.000
 BSH  CAJ   CAH  CAI  119.84  3.000
 BSH  HAI   CAI  CAL  119.85  3.000
 BSH  HAI   CAI  CAH  120.08  3.000
 BSH  CAL   CAI  CAH  120.07  3.000
 BSH  HAJ   CAJ  CAM  119.83  3.000
 BSH  HAJ   CAJ  CAH  120.10  3.000
 BSH  CAM   CAJ  CAH  120.07  3.000
 BSH  HAK   CAK  CAO  119.80  3.000
 BSH  HAK   CAK  CAN  119.82  3.000
 BSH  CAO   CAK  CAN  120.38  3.000
 BSH  HAL   CAL  CAU  119.80  3.000
 BSH  HAL   CAL  CAI  119.85  3.000
 BSH  CAU   CAL  CAI  120.35  3.000
 BSH  HAM   CAM  CAU  119.83  3.000
 BSH  HAM   CAM  CAJ  119.83  3.000
 BSH  CAU   CAM  CAJ  120.34  3.000
 BSH  HAN   CAN  CAV  119.69  3.000
 BSH  HAN   CAN  CAK  119.46  3.000
 BSH  CAV   CAN  CAK  120.85  3.000
 BSH  HAO   CAO  CAW  121.06  3.000
 BSH  HAO   CAO  CAK  119.40  3.000
 BSH  CAW   CAO  CAK  119.55  3.000
 BSH  HAP   CAP  CAW  119.45  3.000
 BSH  HAP   CAP  CAV  119.45  3.000
 BSH  CAW   CAP  CAV  121.10  3.000
 BSH  HAQA  CAQ  HAQ  106.61  3.000
 BSH  HAQA  CAQ  CAX  108.55  3.000
 BSH  HAQ   CAQ  CAX  109.61  3.000
 BSH  HAQA  CAQ  CAV  108.62  3.000
 BSH  HAQ   CAQ  CAV  109.81  3.000
 BSH  CAX   CAQ  CAV  113.40  3.000
 BSH  HARA  CAR  HAR  108.69  3.000
 BSH  HARA  CAR  SAZ  106.87  3.000
 BSH  HAR   CAR  SAZ  106.50  3.000
 BSH  HARA  CAR  CAU  112.32  3.000
 BSH  HAR   CAR  CAU  112.61  3.000
 BSH  SAZ   CAR  CAU  109.53  3.000
 BSH  HNAS  NAS  SAZ  110.71  3.000
 BSH  HNAS  NAS  CAX  114.92  3.000
 BSH  SAZ   NAS  CAX  120.59  3.000
 BSH  CAW   CAT  OAD  123.68  3.000
 BSH  CAW   CAT  OAA  113.00  3.000
 BSH  OAD   CAT  OAA  123.33  3.000
 BSH  CAR   CAU  CAM  120.26  3.000
 BSH  CAR   CAU  CAL  120.38  3.000
 BSH  CAM   CAU  CAL  119.33  3.000
 BSH  CAQ   CAV  CAP  121.34  3.000
 BSH  CAQ   CAV  CAN  120.26  3.000
 BSH  CAP   CAV  CAN  118.40  3.000
 BSH  CAT   CAW  CAP  118.00  3.000
 BSH  CAT   CAW  CAO  122.28  3.000
 BSH  CAP   CAW  CAO  119.73  3.000
 BSH  HAX   CAX  BOR  105.40  3.000
 BSH  HAX   CAX  NAS  106.84  3.000
 BSH  BOR   CAX  NAS  108.08  3.000
 BSH  HAX   CAX  CAQ  108.34  3.000
 BSH  BOR   CAX  CAQ  115.87  3.000
 BSH  NAS   CAX  CAQ  111.76  3.000
 BSH  NAS   SAZ  CAR  102.64  3.000
 BSH  NAS   SAZ  OAC  107.28  3.000
 BSH  CAR   SAZ  OAC  108.53  3.000
 BSH  NAS   SAZ  OAB  110.28  3.000
 BSH  CAR   SAZ  OAB  107.50  3.000
 BSH  OAC   SAZ  OAB  119.34  3.000
 BSH  CAX   BOR  OAF  124.07  3.000
 BSH  CAX   BOR  OAE  120.26  3.000
 BSH  OAF   BOR  OAE  115.64  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  CONST_28  H16  OAA  CAT  CAW  180.00   0.0  0
 BSH  Var_01    CAO  CAW  CAT  OAA   -0.28  30.0  2
 BSH  Var_02    SAZ  CAR  CAU  CAL   88.96  30.0  3
 BSH  Var_03    CAX  CAQ  CAV  CAN   64.01  30.0  2
 BSH  Var_04    CAU  CAR  SAZ  OAB  -63.95  30.0  2
 BSH  Var_05    CAX  NAS  SAZ  OAB  -13.37  30.0  2

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  HAI  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-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
 BSH  plan-3  H16  0.020

