# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 17:16:47 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: (2S)-2-tert-butyl-N-(4-sulfamoylphenyl)pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H](C(=O)Nc1ccc(cc1)[S](N)(=O)=O)C(C)(C)C
#
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
 OY0  OY0  (2S)-2-tert-butyl-N-(4-sulfamoylphenyl)pentanamide  ligand  45  21  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OY0
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
 OY0  CAA   C  CH3   0  -0.659  -6.1224   2.5456   1.0085
 OY0  CAB   C  CH3   0  -0.651  -4.3537  -0.8464  -2.0121
 OY0  CAC   C  CH3   0  -0.651  -4.9254  -1.9942   0.1364
 OY0  CAD   C  CH3   0  -0.667  -2.6921  -2.2910  -0.8407
 OY0  NAE   N  NC2   0  -0.888   5.2390  -0.9856  -1.0976
 OY0  OAF   O  O     0  -0.454  -1.6809   0.9497  -1.2910
 OY0  OAG   O  OS    0  -0.668   5.5982  -0.3312   1.2693
 OY0  OAH   O  OS    0  -0.653   5.3786   1.5106  -0.4071
 OY0  CAI   C  CR16  0  -0.332   1.2684  -0.8459   1.1231
 OY0  CAJ   C  CR16  0  -0.291   1.0779   1.0258  -0.3861
 OY0  CAK   C  CR16  0  -0.212   2.6423  -0.8119   1.0127
 OY0  CAL   C  CR16  0  -0.224   2.4589   1.0643  -0.4898
 OY0  CAM   C  CH2   0  -0.434  -5.5310   1.1578   0.7973
 OY0  CAN   C  CH2   0  -0.415  -4.1434   1.2332   0.1696
 OY0  CAP   C  C     0   0.551  -1.8999   0.3420  -0.2599
 OY0  CAQ   C  CR6   0   0.388   0.4688   0.0634   0.4212
 OY0  CAR   C  CR6   0  -0.226   3.2356   0.1455   0.1986
 OY0  CAS   C  CH1   0  -0.347  -3.2996  -0.0518   0.1857
 OY0  CAT   C  CT    0  -0.071  -3.8217  -1.2707  -0.6440
 OY0  SAU   S  S     0   1.361   4.9923   0.1812   0.0482
 OY0  HAA   H  HCH3  0   0.228  -7.1237   2.4900   1.4369
 OY0  HAAA  H  HCH3  0   0.218  -5.5033   3.1394   1.6835
 OY0  HAB   H  HCH3  0   0.228  -5.2174  -0.1845  -1.9284
 OY0  HABA  H  HCH3  0   0.233  -3.5959  -0.3317  -2.6028
 OY0  HABB  H  HCH3  0   0.226  -4.6756  -1.7239  -2.5770
 OY0  HAC   H  HCH3  0   0.229  -5.2225  -2.8998  -0.3966
 OY0  HACA  H  HCH3  0   0.225  -4.5728  -2.2940   1.1256
 OY0  HACB  H  HCH3  0   0.237  -5.8201  -1.3907   0.2702
 OY0  HAD   H  HCH3  0   0.233  -1.8753  -1.9091  -1.4556
 OY0  HADA  H  HCH3  0   0.227  -2.2739  -2.6174   0.1143
 OY0  HADB  H  HCH3  0   0.237  -3.0765  -3.1801  -1.3439
 OY0  HNAE  H  HNC2  0   0.418   6.2100  -1.2863  -1.1166
 OY0  HNAA  H  HNC2  0   0.415   4.9486  -0.6889  -2.0243
 OY0  HAI   H  HCR6  0   0.284   0.8055  -1.5941   1.7547
 OY0  HAJ   H  HCR6  0   0.287   0.4934   1.7568  -0.9193
 OY0  HAK   H  HCR6  0   0.287   3.2387  -1.5323   1.5559
 OY0  HAL   H  HCR6  0   0.285   2.9167   1.8253  -1.1069
 OY0  HAM   H  HCH2  0   0.216  -5.4782   0.6321   1.7553
 OY0  HAN   H  HCH2  0   0.232  -4.2262   1.6107  -0.8522
 OY0  HANA  H  HCH2  0   0.232  -3.5782   1.9934   0.7209
 OY0  HNAO  H  HNH1  0   0.416  -1.1955  -0.5881   1.3936
 OY0  HAS   H  HCH1  0   0.249  -3.2426  -0.3911   1.2269
 OY0  H23   H  HCH3  0   0.218  -6.1973   3.0897   0.0651
 OY0  H24   H  HCH2  0   0.221  -6.2068   0.5792   0.1653
 OY0  NAO   N  NH1   0  -0.739  -0.9078  -0.0358   0.6002

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
 OY0  CAA  HAA   single    0.970  0.020  1.090
 OY0  CAA  HAAA  single    0.970  0.020  1.090
 OY0  CAB  CAT   single    1.528  0.020  1.528
 OY0  CAB  HAB   single    0.970  0.020  1.090
 OY0  CAB  HABA  single    0.970  0.020  1.090
 OY0  CAB  HABB  single    0.970  0.020  1.090
 OY0  CAC  CAT   single    1.533  0.020  1.533
 OY0  CAC  HAC   single    0.970  0.020  1.090
 OY0  CAC  HACA  single    0.970  0.020  1.090
 OY0  CAC  HACB  single    0.970  0.020  1.090
 OY0  CAD  CAT   single    1.535  0.020  1.535
 OY0  CAD  HAD   single    0.970  0.020  1.090
 OY0  CAD  HADA  single    0.970  0.020  1.090
 OY0  CAD  HADB  single    0.970  0.020  1.090
 OY0  NAE  SAU   single    1.654  0.020  1.654
 OY0  NAE  HNAE  single    0.890  0.020  1.040
 OY0  NAE  HNAA  single    0.890  0.020  1.040
 OY0  OAG  SAU   double    1.456  0.020  1.456
 OY0  CAI  CAK   aromatic  1.379  0.020  1.379
 OY0  CAI  HAI   single    0.930  0.020  1.080
 OY0  CAJ  CAL   aromatic  1.385  0.020  1.385
 OY0  CAJ  HAJ   single    0.930  0.020  1.080
 OY0  CAK  CAR   aromatic  1.390  0.020  1.390
 OY0  CAK  HAK   single    0.930  0.020  1.080
 OY0  CAL  CAR   aromatic  1.386  0.020  1.386
 OY0  CAL  HAL   single    0.930  0.020  1.080
 OY0  CAM  CAA   single    1.523  0.020  1.523
 OY0  CAM  HAM   single    0.970  0.020  1.090
 OY0  CAN  CAM   single    1.525  0.020  1.525
 OY0  CAN  HAN   single    0.970  0.020  1.090
 OY0  CAN  HANA  single    0.970  0.020  1.090
 OY0  NAO  CAQ   single    1.392  0.020  1.392
 OY0  NAO  HNAO  single    0.860  0.020  1.020
 OY0  CAP  OAF   double    1.217  0.020  1.217
 OY0  CAP  NAO   single    1.366  0.020  1.366
 OY0  CAQ  CAI   aromatic  1.400  0.020  1.400
 OY0  CAQ  CAJ   aromatic  1.396  0.020  1.396
 OY0  CAR  SAU   single    1.763  0.020  1.763
 OY0  CAS  CAN   single    1.537  0.020  1.537
 OY0  CAS  CAP   single    1.521  0.020  1.521
 OY0  CAS  HAS   single    0.970  0.020  1.090
 OY0  CAT  CAS   single    1.564  0.020  1.564
 OY0  SAU  OAH   double    1.457  0.020  1.457
 OY0  CAA  H23   single    0.970  0.020  1.090
 OY0  CAM  H24   single    0.970  0.020  1.090

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
 OY0  H23   CAA  HAAA  107.60  3.000
 OY0  H23   CAA  HAA   107.58  3.000
 OY0  HAAA  CAA  HAA   107.79  3.000
 OY0  H23   CAA  CAM   111.15  3.000
 OY0  HAAA  CAA  CAM   111.17  3.000
 OY0  HAA   CAA  CAM   111.37  3.000
 OY0  HABB  CAB  HABA  107.70  3.000
 OY0  HABB  CAB  HAB   107.08  3.000
 OY0  HABA  CAB  HAB   107.78  3.000
 OY0  HABB  CAB  CAT   110.03  3.000
 OY0  HABA  CAB  CAT   111.98  3.000
 OY0  HAB   CAB  CAT   112.04  3.000
 OY0  HACB  CAC  HACA  107.85  3.000
 OY0  HACB  CAC  HAC   107.25  3.000
 OY0  HACA  CAC  HAC   107.60  3.000
 OY0  HACB  CAC  CAT   113.14  3.000
 OY0  HACA  CAC  CAT   110.99  3.000
 OY0  HAC   CAC  CAT   109.81  3.000
 OY0  HADB  CAD  HADA  107.12  3.000
 OY0  HADB  CAD  HAD   106.79  3.000
 OY0  HADA  CAD  HAD   108.10  3.000
 OY0  HADB  CAD  CAT   109.96  3.000
 OY0  HADA  CAD  CAT   111.61  3.000
 OY0  HAD   CAD  CAT   112.98  3.000
 OY0  HNAA  NAE  HNAE  110.03  3.000
 OY0  HNAA  NAE  SAU   112.55  3.000
 OY0  HNAE  NAE  SAU   111.36  3.000
 OY0  HAI   CAI  CAQ   119.81  3.000
 OY0  CAQ   CAI  CAK   120.88  3.000
 OY0  HAI   CAI  CAK   119.31  3.000
 OY0  HAJ   CAJ  CAQ   121.15  3.000
 OY0  CAQ   CAJ  CAL   119.83  3.000
 OY0  HAJ   CAJ  CAL   119.01  3.000
 OY0  HAK   CAK  CAR   121.18  3.000
 OY0  HAK   CAK  CAI   119.53  3.000
 OY0  CAR   CAK  CAI   119.29  3.000
 OY0  HAL   CAL  CAR   120.84  3.000
 OY0  HAL   CAL  CAJ   118.96  3.000
 OY0  CAR   CAL  CAJ   120.19  3.000
 OY0  H24   CAM  HAM   106.39  3.000
 OY0  H24   CAM  CAN   110.57  3.000
 OY0  HAM   CAM  CAN   109.90  3.000
 OY0  H24   CAM  CAA   108.84  3.000
 OY0  CAN   CAM  CAA   111.42  3.000
 OY0  HAM   CAM  CAA   109.58  3.000
 OY0  HANA  CAN  HAN   105.66  3.000
 OY0  HANA  CAN  CAS   106.94  3.000
 OY0  HAN   CAN  CAS   109.89  3.000
 OY0  CAS   CAN  CAM   116.99  3.000
 OY0  HANA  CAN  CAM   107.25  3.000
 OY0  HAN   CAN  CAM   109.46  3.000
 OY0  CAS   CAP  NAO   114.34  3.000
 OY0  CAS   CAP  OAF   122.91  3.000
 OY0  NAO   CAP  OAF   122.74  3.000
 OY0  NAO   CAQ  CAJ   123.72  3.000
 OY0  CAJ   CAQ  CAI   119.25  3.000
 OY0  NAO   CAQ  CAI   117.02  3.000
 OY0  SAU   CAR  CAL   120.16  3.000
 OY0  SAU   CAR  CAK   119.28  3.000
 OY0  CAL   CAR  CAK   120.56  3.000
 OY0  HAS   CAS  CAT   106.25  3.000
 OY0  CAT   CAS  CAP   110.71  3.000
 OY0  HAS   CAS  CAP   108.10  3.000
 OY0  CAT   CAS  CAN   117.55  3.000
 OY0  HAS   CAS  CAN   107.29  3.000
 OY0  CAP   CAS  CAN   106.60  3.000
 OY0  CAS   CAT  CAD   109.90  3.000
 OY0  CAS   CAT  CAC   109.76  3.000
 OY0  CAD   CAT  CAC   106.34  3.000
 OY0  CAS   CAT  CAB   112.01  3.000
 OY0  CAD   CAT  CAB   109.03  3.000
 OY0  CAC   CAT  CAB   109.64  3.000
 OY0  CAR   SAU  OAH   108.01  3.000
 OY0  OAH   SAU  OAG   118.20  3.000
 OY0  CAR   SAU  OAG   109.63  3.000
 OY0  OAH   SAU  NAE   112.80  3.000
 OY0  CAR   SAU  NAE   101.16  3.000
 OY0  OAG   SAU  NAE   105.70  3.000
 OY0  HNAO  NAO  CAQ   114.99  3.000
 OY0  HNAO  NAO  CAP   116.07  3.000
 OY0  CAQ   NAO  CAP   128.14  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
 OY0  CONST_01  CAL   CAR  CAK  CAI     0.00   0.0  0
 OY0  CONST_02  CAL   CAJ  CAQ  CAI     0.00   0.0  0
 OY0  CONST_03  CAK   CAR  CAL  CAJ     0.00   0.0  0
 OY0  CONST_04  CAK   CAI  CAQ  CAJ     0.00   0.0  0
 OY0  CONST_05  CAR   CAK  CAI  CAQ     0.00   0.0  0
 OY0  CONST_06  CAR   CAL  CAJ  CAQ     0.00   0.0  0
 OY0  CONST_07  SAU   CAR  CAK  CAI   180.00   0.0  0
 OY0  CONST_08  SAU   CAR  CAL  CAJ   180.00   0.0  0
 OY0  CONST_09  NAO   CAQ  CAI  CAK   180.00   0.0  0
 OY0  CONST_10  NAO   CAQ  CAJ  CAL   180.00   0.0  0
 OY0  CONST_11  HAJ   CAJ  CAQ  CAI   180.00   0.0  0
 OY0  CONST_12  HAI   CAI  CAQ  CAJ   180.00   0.0  0
 OY0  CONST_13  HAL   CAL  CAR  CAK   180.00   0.0  0
 OY0  CONST_14  HAK   CAK  CAR  CAL   180.00   0.0  0
 OY0  CONST_18  CAQ   NAO  CAP  OAF     0.00   0.0  0
 OY0  CONST_19  CAS   CAP  NAO  CAQ   180.00   0.0  0
 OY0  Var_01    CAK   CAR  SAU  NAE    82.54  30.0  2
 OY0  Var_02    HNAE  NAE  SAU  CAR  -163.60  30.0  3
 OY0  Var_03    CAS   CAN  CAM  CAA   166.73  30.0  1
 OY0  Var_04    HAC   CAC  CAT  CAB    62.05  30.0  3
 OY0  Var_05    HAD   CAD  CAT  CAB    57.44  30.0  3
 OY0  Var_06    HAB   CAB  CAT  CAC    59.07  30.0  3
 OY0  Var_07    HAA   CAA  CAM  CAN   178.74  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
 OY0  chir_01  CAS  CAN  CAP  CAT  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
 OY0  plan-1  CAI   0.020
 OY0  plan-1  CAJ   0.020
 OY0  plan-1  CAK   0.020
 OY0  plan-1  CAL   0.020
 OY0  plan-1  CAQ   0.020
 OY0  plan-1  CAR   0.020
 OY0  plan-1  SAU   0.020
 OY0  plan-1  HAI   0.020
 OY0  plan-1  HAJ   0.020
 OY0  plan-1  HAK   0.020
 OY0  plan-1  HAL   0.020
 OY0  plan-1  NAO   0.020
 OY0  plan-2  OAF   0.020
 OY0  plan-2  CAP   0.020
 OY0  plan-2  CAQ   0.020
 OY0  plan-2  CAS   0.020
 OY0  plan-2  HNAO  0.020
 OY0  plan-2  NAO   0.020

