# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 17:16:01 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: (4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)CCC(=O)Nc1ccc(cc1)[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
 OYQ  OYQ  (4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide  ligand  39  19  .  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_OYQ
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
 OYQ  CAA   C  CH3   0  -0.671   8.1839   0.3866   0.6704
 OYQ  CAB   C  CH3   0  -0.669   6.1508  -0.7759  -1.3282
 OYQ  NAC   N  NC2   0  -0.886  -5.4109   0.2183  -1.4296
 OYQ  OAD   O  O     0  -0.456   1.6852   1.3192  -0.5834
 OYQ  OAE   O  OS    0  -0.670  -5.3819   1.0912   0.8897
 OYQ  OAF   O  OS    0  -0.656  -5.5980  -1.3815   0.6066
 OYQ  CAG   C  CR16  0  -0.308  -1.1339   0.7218  -0.2620
 OYQ  CAH   C  CR16  0  -0.342  -1.3197  -1.6143   0.3082
 OYQ  CAI   C  CR16  0  -0.199  -2.5121   0.8216  -0.2308
 OYQ  CAJ   C  CR16  0  -0.224  -2.6961  -1.5115   0.3359
 OYQ  CAK   C  CH2   0  -0.407   6.7835   0.9332   0.4250
 OYQ  CAM   C  CH2   0  -0.404   4.3702   0.5345  -0.1008
 OYQ  NAN   N  NH1   0  -0.751   0.8537  -0.7098   0.0224
 OYQ  CAO   C  C     0   0.573   1.8670   0.1592  -0.2723
 OYQ  CAP   C  CR6   0   0.397  -0.5187  -0.5061   0.0128
 OYQ  CAQ   C  CR6   0  -0.233  -3.2924  -0.2885   0.0642
 OYQ  CAR   C  CH1   0  -0.224   5.7554  -0.1135  -0.0116
 OYQ  SAS   S  S     0   1.360  -5.0439  -0.1145   0.1456
 OYQ  HAA   H  HCH3  0   0.216   8.1632  -0.4453   1.3772
 OYQ  HAAA  H  HCH3  0   0.221   8.6562   0.0298  -0.2451
 OYQ  HAB   H  HCH3  0   0.229   5.4295  -1.5308  -1.6443
 OYQ  HABA  H  HCH3  0   0.214   6.2216  -0.0323  -2.1264
 OYQ  HABB  H  HCH3  0   0.234   7.1173  -1.2759  -1.2565
 OYQ  HNAC  H  HNC2  0   0.418  -6.3419   0.6146  -1.5192
 OYQ  HNAA  H  HNC2  0   0.415  -5.3123  -0.5892  -2.0362
 OYQ  HAG   H  HCR6  0   0.294  -0.5515   1.5972  -0.4935
 OYQ  HAH   H  HCR6  0   0.284  -0.8577  -2.5698   0.5246
 OYQ  HAI   H  HCR6  0   0.286  -2.9694   1.7789  -0.4445
 OYQ  HAJ   H  HCR6  0   0.285  -3.2891  -2.3845   0.5699
 OYQ  HAK   H  HCH2  0   0.218   6.4246   1.4049   1.3449
 OYQ  HAL   H  HCH2  0   0.284   3.3441  -1.1037  -1.0899
 OYQ  HALA  H  HCH2  0   0.263   3.2776  -1.1633   0.6518
 OYQ  HAM   H  HCH2  0   0.224   4.3455   1.2121  -0.9587
 OYQ  HAMA  H  HCH2  0   0.230   4.2129   1.1557   0.7860
 OYQ  HNAN  H  HNH1  0   0.419   1.1395  -1.6440   0.2751
 OYQ  HAR   H  HCH1  0   0.208   5.7196  -0.8873   0.7672
 OYQ  H19   H  HCH3  0   0.228   8.8328   1.1574   1.0882
 OYQ  H20   H  HCH2  0   0.209   6.8256   1.7297  -0.3266
 OYQ  CAL   C  CH2   0  -0.608   3.2373  -0.4761  -0.1988

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
 OYQ  CAA  CAK   single    1.523  0.020  1.523
 OYQ  CAA  HAA   single    0.970  0.020  1.090
 OYQ  CAA  HAAA  single    0.970  0.020  1.090
 OYQ  CAB  CAR   single    1.526  0.020  1.526
 OYQ  CAB  HAB   single    0.970  0.020  1.090
 OYQ  CAB  HABA  single    0.970  0.020  1.090
 OYQ  CAB  HABB  single    0.970  0.020  1.090
 OYQ  NAC  SAS   single    1.651  0.020  1.651
 OYQ  NAC  HNAC  single    0.890  0.020  1.040
 OYQ  NAC  HNAA  single    0.890  0.020  1.040
 OYQ  OAF  SAS   double    1.458  0.020  1.458
 OYQ  CAG  CAI   aromatic  1.382  0.020  1.382
 OYQ  CAG  HAG   single    0.930  0.020  1.080
 OYQ  CAH  CAJ   aromatic  1.381  0.020  1.381
 OYQ  CAH  HAH   single    0.930  0.020  1.080
 OYQ  CAI  CAQ   aromatic  1.389  0.020  1.389
 OYQ  CAI  HAI   single    0.930  0.020  1.080
 OYQ  CAJ  CAQ   aromatic  1.387  0.020  1.387
 OYQ  CAJ  HAJ   single    0.930  0.020  1.080
 OYQ  CAK  HAK   single    0.970  0.020  1.090
 OYQ  CAL  CAO   single    1.512  0.020  1.512
 OYQ  CAL  CAM   single    1.521  0.020  1.521
 OYQ  CAL  HAL   single    0.970  0.020  1.090
 OYQ  CAL  HALA  single    0.970  0.020  1.090
 OYQ  CAM  CAR   single    1.532  0.020  1.532
 OYQ  CAM  HAM   single    0.970  0.020  1.090
 OYQ  CAM  HAMA  single    0.970  0.020  1.090
 OYQ  NAN  CAP   single    1.387  0.020  1.387
 OYQ  NAN  HNAN  single    0.860  0.020  1.020
 OYQ  CAO  OAD   double    1.215  0.020  1.215
 OYQ  CAO  NAN   single    1.367  0.020  1.367
 OYQ  CAP  CAG   aromatic  1.401  0.020  1.401
 OYQ  CAP  CAH   aromatic  1.399  0.020  1.399
 OYQ  CAQ  SAS   single    1.762  0.020  1.762
 OYQ  CAR  CAK   single    1.531  0.020  1.531
 OYQ  CAR  HAR   single    0.970  0.020  1.090
 OYQ  SAS  OAE   double    1.457  0.020  1.457
 OYQ  CAA  H19   single    0.970  0.020  1.090
 OYQ  CAK  H20   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
 OYQ  H19   CAA  HAAA  107.17  3.000
 OYQ  H19   CAA  HAA   107.56  3.000
 OYQ  HAAA  CAA  HAA   107.60  3.000
 OYQ  H19   CAA  CAK   110.80  3.000
 OYQ  HAAA  CAA  CAK   112.37  3.000
 OYQ  HAA   CAA  CAK   111.12  3.000
 OYQ  HABB  CAB  HABA  107.60  3.000
 OYQ  HABB  CAB  HAB   106.73  3.000
 OYQ  HABA  CAB  HAB   107.58  3.000
 OYQ  HABB  CAB  CAR   111.84  3.000
 OYQ  HABA  CAB  CAR   110.58  3.000
 OYQ  HAB   CAB  CAR   112.28  3.000
 OYQ  HNAA  NAC  HNAC  110.29  3.000
 OYQ  HNAA  NAC  SAS   112.85  3.000
 OYQ  HNAC  NAC  SAS   111.49  3.000
 OYQ  HAG   CAG  CAP   121.16  3.000
 OYQ  CAP   CAG  CAI   119.79  3.000
 OYQ  HAG   CAG  CAI   119.05  3.000
 OYQ  HAH   CAH  CAP   119.78  3.000
 OYQ  CAP   CAH  CAJ   121.08  3.000
 OYQ  HAH   CAH  CAJ   119.14  3.000
 OYQ  HAI   CAI  CAQ   120.77  3.000
 OYQ  HAI   CAI  CAG   118.74  3.000
 OYQ  CAQ   CAI  CAG   120.49  3.000
 OYQ  HAJ   CAJ  CAQ   121.23  3.000
 OYQ  HAJ   CAJ  CAH   119.42  3.000
 OYQ  CAQ   CAJ  CAH   119.35  3.000
 OYQ  H20   CAK  HAK   106.01  3.000
 OYQ  H20   CAK  CAR   109.10  3.000
 OYQ  HAK   CAK  CAR   108.32  3.000
 OYQ  H20   CAK  CAA   109.63  3.000
 OYQ  CAR   CAK  CAA   114.71  3.000
 OYQ  HAK   CAK  CAA   108.71  3.000
 OYQ  HAMA  CAM  HAM   106.31  3.000
 OYQ  HAMA  CAM  CAR   108.85  3.000
 OYQ  HAM   CAM  CAR   109.16  3.000
 OYQ  HAMA  CAM  CAL   108.80  3.000
 OYQ  HAM   CAM  CAL   110.14  3.000
 OYQ  CAR   CAM  CAL   113.34  3.000
 OYQ  HNAN  NAN  CAP   114.69  3.000
 OYQ  HNAN  NAN  CAO   115.63  3.000
 OYQ  CAP   NAN  CAO   129.67  3.000
 OYQ  NAN   CAO  CAL   113.21  3.000
 OYQ  NAN   CAO  OAD   123.46  3.000
 OYQ  CAL   CAO  OAD   123.32  3.000
 OYQ  NAN   CAP  CAH   116.66  3.000
 OYQ  CAH   CAP  CAG   118.97  3.000
 OYQ  NAN   CAP  CAG   124.37  3.000
 OYQ  SAS   CAQ  CAJ   120.35  3.000
 OYQ  SAS   CAQ  CAI   119.30  3.000
 OYQ  CAJ   CAQ  CAI   120.31  3.000
 OYQ  HAR   CAR  CAM   108.05  3.000
 OYQ  HAR   CAR  CAK   107.54  3.000
 OYQ  CAM   CAR  CAK   109.55  3.000
 OYQ  HAR   CAR  CAB   108.32  3.000
 OYQ  CAK   CAR  CAB   111.65  3.000
 OYQ  CAM   CAR  CAB   111.57  3.000
 OYQ  CAQ   SAS  OAF   107.85  3.000
 OYQ  CAQ   SAS  OAE   109.64  3.000
 OYQ  OAF   SAS  OAE   118.02  3.000
 OYQ  OAE   SAS  NAC   105.60  3.000
 OYQ  CAQ   SAS  NAC   101.35  3.000
 OYQ  OAF   SAS  NAC   113.10  3.000
 OYQ  HALA  CAL  HAL   105.61  3.000
 OYQ  HALA  CAL  CAO   109.58  3.000
 OYQ  HAL   CAL  CAO   106.83  3.000
 OYQ  HALA  CAL  CAM   109.86  3.000
 OYQ  HAL   CAL  CAM   111.13  3.000
 OYQ  CAO   CAL  CAM   113.51  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
 OYQ  CONST_01  CAJ   CAQ  CAI  CAG     0.00   0.0  0
 OYQ  CONST_02  CAJ   CAH  CAP  CAG     0.00   0.0  0
 OYQ  CONST_03  CAI   CAQ  CAJ  CAH     0.00   0.0  0
 OYQ  CONST_04  CAI   CAG  CAP  CAH     0.00   0.0  0
 OYQ  CONST_05  CAQ   CAI  CAG  CAP     0.00   0.0  0
 OYQ  CONST_06  CAQ   CAJ  CAH  CAP     0.00   0.0  0
 OYQ  CONST_07  SAS   CAQ  CAI  CAG   180.00   0.0  0
 OYQ  CONST_08  SAS   CAQ  CAJ  CAH   180.00   0.0  0
 OYQ  CONST_09  NAN   CAP  CAG  CAI   180.00   0.0  0
 OYQ  CONST_10  NAN   CAP  CAH  CAJ   180.00   0.0  0
 OYQ  CONST_11  HAH   CAH  CAP  CAG   180.00   0.0  0
 OYQ  CONST_12  HAG   CAG  CAP  CAH   180.00   0.0  0
 OYQ  CONST_13  HAJ   CAJ  CAQ  CAI   180.00   0.0  0
 OYQ  CONST_14  HAI   CAI  CAQ  CAJ   180.00   0.0  0
 OYQ  CONST_15  CAO   NAN  CAP  CAG     0.00   0.0  0
 OYQ  CONST_16  CAO   NAN  CAP  CAH   180.00   0.0  0
 OYQ  CONST_17  HNAN  NAN  CAP  CAG   180.00   0.0  0
 OYQ  CONST_18  CAP   NAN  CAO  OAD     0.00   0.0  0
 OYQ  CONST_19  CAP   NAN  CAO  CAL   180.00   0.0  0
 OYQ  Var_01    CAI   CAQ  SAS  NAC    66.92  30.0  2
 OYQ  Var_02    HNAC  NAC  SAS  CAQ  -163.22  30.0  3
 OYQ  Var_03    CAM   CAL  CAO  OAD    18.77  30.0  2
 OYQ  Var_04    CAR   CAM  CAL  CAO   179.39  30.0  3
 OYQ  Var_05    HAA   CAA  CAK  CAR   -53.87  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
 OYQ  chir_01  CAR  CAB  CAM  CAK  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
 OYQ  plan-1  CAG   0.020
 OYQ  plan-1  CAH   0.020
 OYQ  plan-1  CAI   0.020
 OYQ  plan-1  CAJ   0.020
 OYQ  plan-1  NAN   0.020
 OYQ  plan-1  CAP   0.020
 OYQ  plan-1  CAQ   0.020
 OYQ  plan-1  SAS   0.020
 OYQ  plan-1  HAG   0.020
 OYQ  plan-1  HAH   0.020
 OYQ  plan-1  HAI   0.020
 OYQ  plan-1  HAJ   0.020
 OYQ  plan-2  OAD   0.020
 OYQ  plan-2  NAN   0.020
 OYQ  plan-2  CAO   0.020
 OYQ  plan-2  CAP   0.020
 OYQ  plan-2  HNAN  0.020
 OYQ  plan-2  CAL   0.020

