# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 12:42:17 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 3-chloro-4-{[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CC(CC(C)(C)N1O)NC(=S)Nc2ccc(cc2Cl)[S](N)(=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
 3BS  3BS  3-chloro-4-{[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino}benzenesulfonamide  ligand  51  26  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3BS
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
 3BS  CAQ   C   CH2   0  -0.420  -4.0082  -0.4056   1.2342
 3BS  CAR   C   CT    0   0.073  -5.4093   0.1967   1.0388
 3BS  CAS   C   CH3   0  -0.663  -5.4406   1.6575   1.5088
 3BS  CAH   C   CH3   0  -0.652  -6.4083  -0.5569   1.9239
 3BS  NAX   N   NT    0  -0.212  -5.8592   0.0928  -0.3725
 3BS  OAY   O   OH1   0  -0.568  -6.0794  -1.2849  -0.6123
 3BS  CAW   C   CT    0   0.070  -4.9029   0.5474  -1.4157
 3BS  CAV   C   CH3   0  -0.658  -4.8392   2.0803  -1.4582
 3BS  CAZ   C   CH3   0  -0.651  -5.4357   0.1098  -2.7844
 3BS  CAU   C   CH2   0  -0.396  -3.5057  -0.0520  -1.1966
 3BS  CAP   C   CH1   0  -0.070  -3.0057   0.1508   0.2307
 3BS  NAO   N   NH1   0  -0.619  -1.7212  -0.4960   0.4271
 3BS  CAN   C   C     0   0.400  -0.5306   0.0694   0.2357
 3BS  SAT   S   S1    0  -0.390  -0.3284   1.6828  -0.1754
 3BS  NAM   N   NH1   0  -0.739   0.5158  -0.7926   0.3866
 3BS  CAL   C   CR6   0   0.445   1.8701  -0.4768   0.3349
 3BS  CAF   C   CR6   0  -0.106   2.7362  -1.2661  -0.4228
 3BS  CAE   C   CR16  0  -0.199   4.1003  -1.0233  -0.4496
 3BS  CLAG  CL  CL    0  -0.088   2.1043  -2.5754  -1.3555
 3BS  CAK   C   CR16  0  -0.253   2.4089   0.5731   1.0805
 3BS  CAJ   C   CR16  0  -0.219   3.7612   0.8406   1.0504
 3BS  CAD   C   CR6   0  -0.223   4.5974   0.0392   0.2818
 3BS  SAC   S   S     0   1.366   6.3366   0.3671   0.2759
 3BS  OAI   O   OS    0  -0.662   6.7559   0.7444   1.6171
 3BS  OAA   O   OS    0  -0.647   6.9960  -0.7596  -0.3692
 3BS  NAB   N   NC2   0  -0.886   6.3959   1.7498  -0.6204
 3BS  HAQ   H   HCH2  0   0.244  -3.6667  -0.2074   2.2543
 3BS  HAQA  H   HCH2  0   0.233  -4.0628  -1.4946   1.1255
 3BS  HAS   H   HCH3  0   0.232  -4.5993   2.2560   1.1722
 3BS  HASA  H   HCH3  0   0.235  -6.3585   2.1492   1.1855
 3BS  HASB  H   HCH3  0   0.237  -5.4171   1.6812   2.5986
 3BS  HAH   H   HCH3  0   0.222  -6.1795  -0.3647   2.9728
 3BS  HAHA  H   HCH3  0   0.228  -7.4284  -0.2123   1.7416
 3BS  HAHB  H   HCH3  0   0.235  -6.3762  -1.6339   1.7757
 3BS  HOAY  H   HOH1  0   0.462  -7.0155  -1.3336  -0.8277
 3BS  HAV   H   HCH3  0   0.231  -4.2433   2.5280  -0.6691
 3BS  HAVA  H   HCH3  0   0.236  -4.3834   2.3900  -2.3989
 3BS  HAVB  H   HCH3  0   0.233  -5.8404   2.5097  -1.4167
 3BS  HAZ   H   HCH3  0   0.227  -6.4598   0.4593  -2.9332
 3BS  HAZA  H   HCH3  0   0.222  -4.8220   0.5521  -3.5699
 3BS  HAZB  H   HCH3  0   0.235  -5.4154  -0.9686  -2.9229
 3BS  HAU   H   HCH2  0   0.228  -3.5290  -1.1253  -1.4110
 3BS  HAUA  H   HCH2  0   0.235  -2.7980   0.3972  -1.8983
 3BS  HAP   H   HCH1  0   0.249  -2.8411   1.2123   0.4195
 3BS  HNAO  H   HNH1  0   0.402  -1.7537  -1.4839   0.6392
 3BS  HNAM  H   HNH1  0   0.411   0.2983  -1.7799   0.4224
 3BS  HAE   H   HCR6  0   0.306   4.7488  -1.6525  -1.0430
 3BS  HAK   H   HCR6  0   0.291   1.7568   1.1705   1.6990
 3BS  HAJ   H   HCR6  0   0.292   4.1565   1.6575   1.6386
 3BS  HNAB  H   HNC2  0   0.422   7.2512   2.2697  -0.4482
 3BS  HNAA  H   HNC2  0   0.418   6.2757   1.5842  -1.6144

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
 3BS  CAQ  CAR   single    1.538  0.020  1.538
 3BS  CAQ  CAP   single    1.524  0.020  1.524
 3BS  CAR  CAS   single    1.535  0.020  1.535
 3BS  CAR  CAH   single    1.533  0.020  1.533
 3BS  CAR  NAX   single    1.485  0.020  1.485
 3BS  NAX  OAY   single    1.416  0.020  1.416
 3BS  NAX  CAW   single    1.486  0.020  1.486
 3BS  CAW  CAV   single    1.535  0.020  1.535
 3BS  CAW  CAZ   single    1.533  0.020  1.533
 3BS  CAW  CAU   single    1.536  0.020  1.536
 3BS  CAU  CAP   single    1.526  0.020  1.526
 3BS  CAP  NAO   single    1.452  0.020  1.452
 3BS  NAO  CAN   single    1.332  0.020  1.332
 3BS  CAN  SAT   double    1.677  0.020  1.677
 3BS  CAN  NAM   single    1.364  0.020  1.364
 3BS  NAM  CAL   single    1.392  0.020  1.392
 3BS  CAL  CAF   aromatic  1.395  0.020  1.395
 3BS  CAL  CAK   aromatic  1.396  0.020  1.396
 3BS  CAF  CAE   aromatic  1.386  0.020  1.386
 3BS  CAF  CLAG  single    1.727  0.020  1.727
 3BS  CAE  CAD   aromatic  1.382  0.020  1.382
 3BS  CAK  CAJ   aromatic  1.379  0.020  1.379
 3BS  CAJ  CAD   aromatic  1.390  0.020  1.390
 3BS  CAD  SAC   single    1.770  0.020  1.770
 3BS  SAC  OAI   double    1.455  0.020  1.455
 3BS  SAC  OAA   double    1.456  0.020  1.456
 3BS  SAC  NAB   single    1.649  0.020  1.649
 3BS  CAQ  HAQ   single    0.970  0.020  1.090
 3BS  CAQ  HAQA  single    0.970  0.020  1.090
 3BS  CAS  HAS   single    0.970  0.020  1.090
 3BS  CAS  HASA  single    0.970  0.020  1.090
 3BS  CAS  HASB  single    0.970  0.020  1.090
 3BS  CAH  HAH   single    0.970  0.020  1.090
 3BS  CAH  HAHA  single    0.970  0.020  1.090
 3BS  CAH  HAHB  single    0.970  0.020  1.090
 3BS  OAY  HOAY  single    0.850  0.020  0.980
 3BS  CAV  HAV   single    0.970  0.020  1.090
 3BS  CAV  HAVA  single    0.970  0.020  1.090
 3BS  CAV  HAVB  single    0.970  0.020  1.090
 3BS  CAZ  HAZ   single    0.970  0.020  1.090
 3BS  CAZ  HAZA  single    0.970  0.020  1.090
 3BS  CAZ  HAZB  single    0.970  0.020  1.090
 3BS  CAU  HAU   single    0.970  0.020  1.090
 3BS  CAU  HAUA  single    0.970  0.020  1.090
 3BS  CAP  HAP   single    0.970  0.020  1.090
 3BS  NAO  HNAO  single    0.860  0.020  1.020
 3BS  NAM  HNAM  single    0.860  0.020  1.020
 3BS  CAE  HAE   single    0.930  0.020  1.080
 3BS  CAK  HAK   single    0.930  0.020  1.080
 3BS  CAJ  HAJ   single    0.930  0.020  1.080
 3BS  NAB  HNAB  single    0.890  0.020  1.040
 3BS  NAB  HNAA  single    0.890  0.020  1.040

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
 3BS  HAQA  CAQ  HAQ   106.74  3.000
 3BS  HAQA  CAQ  CAP   109.29  3.000
 3BS  HAQ   CAQ  CAP   110.04  3.000
 3BS  HAQA  CAQ  CAR   109.34  3.000
 3BS  HAQ   CAQ  CAR   109.39  3.000
 3BS  CAP   CAQ  CAR   111.89  3.000
 3BS  NAX   CAR  CAH   108.48  3.000
 3BS  NAX   CAR  CAS   110.58  3.000
 3BS  CAH   CAR  CAS   106.13  3.000
 3BS  NAX   CAR  CAQ   111.69  3.000
 3BS  CAH   CAR  CAQ   109.15  3.000
 3BS  CAS   CAR  CAQ   110.64  3.000
 3BS  HASB  CAS  HASA  107.74  3.000
 3BS  HASB  CAS  HAS   106.33  3.000
 3BS  HASA  CAS  HAS   108.17  3.000
 3BS  HASB  CAS  CAR   109.05  3.000
 3BS  HASA  CAS  CAR   110.82  3.000
 3BS  HAS   CAS  CAR   114.44  3.000
 3BS  HAHB  CAH  HAHA  108.50  3.000
 3BS  HAHB  CAH  HAH   107.42  3.000
 3BS  HAHA  CAH  HAH   107.51  3.000
 3BS  HAHB  CAH  CAR   112.89  3.000
 3BS  HAHA  CAH  CAR   110.93  3.000
 3BS  HAH   CAH  CAR   109.39  3.000
 3BS  CAW   NAX  OAY   106.19  3.000
 3BS  CAW   NAX  CAR   116.79  3.000
 3BS  OAY   NAX  CAR   106.03  3.000
 3BS  HOAY  OAY  NAX   103.81  3.000
 3BS  CAU   CAW  CAZ   109.40  3.000
 3BS  CAU   CAW  CAV   110.85  3.000
 3BS  CAZ   CAW  CAV   105.95  3.000
 3BS  CAU   CAW  NAX   111.45  3.000
 3BS  CAZ   CAW  NAX   108.41  3.000
 3BS  CAV   CAW  NAX   110.58  3.000
 3BS  HAVB  CAV  HAVA  107.75  3.000
 3BS  HAVB  CAV  HAV   108.30  3.000
 3BS  HAVA  CAV  HAV   106.30  3.000
 3BS  HAVB  CAV  CAW   110.74  3.000
 3BS  HAVA  CAV  CAW   108.97  3.000
 3BS  HAV   CAV  CAW   114.50  3.000
 3BS  HAZB  CAZ  HAZA  107.46  3.000
 3BS  HAZB  CAZ  HAZ   108.51  3.000
 3BS  HAZA  CAZ  HAZ   107.45  3.000
 3BS  HAZB  CAZ  CAW   112.98  3.000
 3BS  HAZA  CAZ  CAW   109.38  3.000
 3BS  HAZ   CAZ  CAW   110.86  3.000
 3BS  HAUA  CAU  HAU   106.91  3.000
 3BS  HAUA  CAU  CAP   109.50  3.000
 3BS  HAU   CAU  CAP   108.69  3.000
 3BS  HAUA  CAU  CAW   109.69  3.000
 3BS  HAU   CAU  CAW   109.59  3.000
 3BS  CAP   CAU  CAW   112.31  3.000
 3BS  HAP   CAP  NAO   106.06  3.000
 3BS  HAP   CAP  CAU   109.92  3.000
 3BS  NAO   CAP  CAU   110.94  3.000
 3BS  HAP   CAP  CAQ   109.92  3.000
 3BS  NAO   CAP  CAQ   109.29  3.000
 3BS  CAU   CAP  CAQ   110.61  3.000
 3BS  HNAO  NAO  CAN   118.27  3.000
 3BS  HNAO  NAO  CAP   115.81  3.000
 3BS  CAN   NAO  CAP   125.63  3.000
 3BS  NAM   CAN  SAT   122.86  3.000
 3BS  NAM   CAN  NAO   113.68  3.000
 3BS  SAT   CAN  NAO   123.46  3.000
 3BS  HNAM  NAM  CAL   115.60  3.000
 3BS  HNAM  NAM  CAN   117.11  3.000
 3BS  CAL   NAM  CAN   126.80  3.000
 3BS  CAK   CAL  CAF   118.42  3.000
 3BS  CAK   CAL  NAM   121.77  3.000
 3BS  CAF   CAL  NAM   119.73  3.000
 3BS  CLAG  CAF  CAE   118.85  3.000
 3BS  CLAG  CAF  CAL   119.66  3.000
 3BS  CAE   CAF  CAL   121.49  3.000
 3BS  HAE   CAE  CAD   121.47  3.000
 3BS  HAE   CAE  CAF   119.94  3.000
 3BS  CAD   CAE  CAF   118.58  3.000
 3BS  HAK   CAK  CAJ   119.85  3.000
 3BS  HAK   CAK  CAL   119.29  3.000
 3BS  CAJ   CAK  CAL   120.85  3.000
 3BS  HAJ   CAJ  CAD   121.09  3.000
 3BS  HAJ   CAJ  CAK   119.55  3.000
 3BS  CAD   CAJ  CAK   119.35  3.000
 3BS  SAC   CAD  CAJ   119.08  3.000
 3BS  SAC   CAD  CAE   119.61  3.000
 3BS  CAJ   CAD  CAE   121.29  3.000
 3BS  NAB   SAC  OAA   113.06  3.000
 3BS  NAB   SAC  OAI   105.86  3.000
 3BS  OAA   SAC  OAI   118.59  3.000
 3BS  NAB   SAC  CAD   101.10  3.000
 3BS  OAA   SAC  CAD   107.64  3.000
 3BS  OAI   SAC  CAD   109.16  3.000
 3BS  HNAA  NAB  HNAB  110.44  3.000
 3BS  HNAA  NAB  SAC   113.04  3.000
 3BS  HNAB  NAB  SAC   111.56  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
 3BS  CONST_01  CAD   CAE  CAF  CAL      0.00   0.0  0
 3BS  CONST_02  CAD   CAJ  CAK  CAL      0.00   0.0  0
 3BS  CONST_03  CAJ   CAK  CAL  CAF      0.00   0.0  0
 3BS  CONST_04  CAJ   CAD  CAE  CAF      0.00   0.0  0
 3BS  CONST_05  CAK   CAL  CAF  CAE      0.00   0.0  0
 3BS  CONST_06  CAK   CAJ  CAD  CAE      0.00   0.0  0
 3BS  CONST_07  CAE   CAF  CAL  NAM    180.00   0.0  0
 3BS  CONST_08  CAJ   CAK  CAL  NAM    180.00   0.0  0
 3BS  CONST_09  SAC   CAD  CAE  CAF    180.00   0.0  0
 3BS  CONST_10  CAK   CAL  CAF  CLAG   180.00   0.0  0
 3BS  CONST_11  CAD   CAE  CAF  CLAG   180.00   0.0  0
 3BS  CONST_12  SAC   CAD  CAJ  CAK    180.00   0.0  0
 3BS  CONST_13  HAE   CAE  CAF  CAL    180.00   0.0  0
 3BS  CONST_14  HAJ   CAJ  CAK  CAL    180.00   0.0  0
 3BS  CONST_15  HAK   CAK  CAL  CAF    180.00   0.0  0
 3BS  CONST_19  CAL   NAM  CAN  NAO    180.00   0.0  0
 3BS  CONST_20  CAL   NAM  CAN  SAT      0.00   0.0  0
 3BS  CONST_21  SAT   CAN  NAO  CAP      0.00   0.0  0
 3BS  CONST_22  NAM   CAN  NAO  CAP    180.00   0.0  0
 3BS  CONST_23  HNAO  NAO  CAN  SAT    180.00   0.0  0
 3BS  Var_01    CAW   NAX  CAR  CAQ    -49.03  30.0  1
 3BS  Var_02    CAU   CAW  NAX  CAR     48.66  30.0  1
 3BS  Var_03    CAP   CAQ  CAR  NAX     51.32  30.0  1
 3BS  Var_04    CAP   CAU  CAW  NAX    -50.83  30.0  1
 3BS  Var_05    OAI   SAC  CAD  CAE   -139.93  30.0  2
 3BS  Var_06    HAS   CAS  CAR  CAQ     45.56  30.0  3
 3BS  Var_07    HAH   CAH  CAR  CAQ     66.64  30.0  3
 3BS  Var_08    HAV   CAV  CAW  NAX     78.03  30.0  3
 3BS  Var_09    HAZ   CAZ  CAW  NAX     53.91  30.0  3
 3BS  Var_10    HNAB  NAB  SAC  CAD    158.84  30.0  3

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
 3BS  chir_01  CAP  CAQ  CAU  NAO  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
 3BS  plan-1  NAM   0.020
 3BS  plan-1  CAL   0.020
 3BS  plan-1  CAF   0.020
 3BS  plan-1  CAE   0.020
 3BS  plan-1  CLAG  0.020
 3BS  plan-1  CAK   0.020
 3BS  plan-1  CAJ   0.020
 3BS  plan-1  CAD   0.020
 3BS  plan-1  SAC   0.020
 3BS  plan-1  HAE   0.020
 3BS  plan-1  HAK   0.020
 3BS  plan-1  HAJ   0.020
 3BS  plan-2  CAP   0.020
 3BS  plan-2  NAO   0.020
 3BS  plan-2  CAN   0.020
 3BS  plan-2  SAT   0.020
 3BS  plan-2  NAM   0.020
 3BS  plan-2  CAL   0.020
 3BS  plan-2  HNAO  0.020
 3BS  plan-2  HNAM  0.020

