# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 00:30:13 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1ccc(cc1C2=NC(=C(F)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3
#
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
 5FO  5FO  6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one  ligand  57  30  .  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_5FO
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
 5FO  CAA   C  CH3   0  -0.671   3.3880   5.2071  -1.5442
 5FO  CAB   C  CH3   0  -0.670   5.6299   0.2023  -0.2429
 5FO  OAD   O  O     0  -0.465   1.6657  -3.3673  -2.3113
 5FO  OAE   O  OS    0  -0.652  -2.8919  -1.4304   2.6221
 5FO  OAF   O  OS    0  -0.651  -3.9427   0.8543   2.7067
 5FO  FAG   F  F     0  -0.296   4.2753  -3.1777  -1.4789
 5FO  CAH   C  CR16  0  -0.216  -1.6154   1.9258   1.2684
 5FO  CAI   C  CR16  0  -0.376  -0.4859   2.4852   0.6963
 5FO  CAJ   C  CR16  0  -0.252  -0.7031  -0.2752   0.9383
 5FO  CAK   C  CH2   0  -0.463   3.1039   3.7259  -1.3373
 5FO  CAL   C  CH2   0  -0.497   5.0628  -1.0851   0.3549
 5FO  CAM   C  CH2   0  -0.179   1.8140   3.5209  -0.5736
 5FO  CAN   C  CH2   0  -0.280  -3.1676  -1.4787  -1.4113
 5FO  CAO   C  CH2   0  -0.279  -3.9840   0.7606  -1.4237
 5FO  CAP   C  CH2   0  -0.328  -3.8965  -1.7665  -0.1099
 5FO  CAQ   C  CH2   0  -0.333  -4.7480   0.5185  -0.1334
 5FO  NAR   N  N     0  -0.416   2.7151  -0.4840   0.3215
 5FO  NAS   N  NR16  0  -0.683   1.1521  -1.5732  -1.0015
 5FO  OAT   O  O2    0  -0.445   1.6280   2.1184  -0.3921
 5FO  CAU   C  CR6   0  -0.214  -1.7307   0.5488   1.3780
 5FO  CAV   C  CR6   0   0.426   0.5404   1.6691   0.2201
 5FO  CAW   C  CR6   0   0.099   3.6747  -1.3395  -0.1399
 5FO  CAX   C  CR6   0   0.325   3.3572  -2.3239  -1.0141
 5FO  CAY   C  CR6   0  -0.129   0.4293   0.2728   0.3630
 5FO  CAZ   C  CR6   0   0.471   1.5100  -0.6148  -0.1129
 5FO  CBA   C  CR6   0   0.444   2.0237  -2.5149  -1.5193
 5FO  NBB   N  NT    0  -0.407  -3.8584  -0.4686  -2.1821
 5FO  NBC   N  N     0  -0.560  -4.1500  -0.5523   0.6627
 5FO  HAA   H  HCH3  0   0.226   2.5862   5.6938  -2.1015
 5FO  HAAA  H  HCH3  0   0.226   3.4963   5.7295  -0.5925
 5FO  HAAB  H  HCH3  0   0.241   4.3113   5.3476  -2.1049
 5FO  HAB   H  HCH3  0   0.232   5.7443   0.1178  -1.3237
 5FO  HABA  H  HCH3  0   0.237   4.9780   1.0516  -0.0371
 5FO  HABB  H  HCH3  0   0.243   6.6092   0.4184   0.1824
 5FO  HAC   H  HCH3  0   0.238  -3.1918  -1.1720  -4.0311
 5FO  HACA  H  HCH3  0   0.238  -3.7710   0.4937  -4.0327
 5FO  HACB  H  HCH3  0   0.193  -2.1770   0.1144  -3.3596
 5FO  HAH   H  HCR6  0   0.294  -2.4009   2.5792   1.6232
 5FO  HAI   H  HCR6  0   0.304  -0.4233   3.5611   0.6181
 5FO  HAJ   H  HCR6  0   0.311  -0.7720  -1.3497   1.0579
 5FO  HAK   H  HCH2  0   0.235   3.0350   3.2223  -2.3043
 5FO  HAKA  H  HCH2  0   0.238   3.9282   3.2606  -0.7914
 5FO  HAL   H  HCH2  0   0.256   5.7207  -1.9235   0.1308
 5FO  HALA  H  HCH2  0   0.260   5.0196  -0.9948   1.4425
 5FO  HAM   H  HCH2  0   0.234   1.8579   4.0190   0.4010
 5FO  HAMA  H  HCH2  0   0.233   0.9701   3.9426  -1.1299
 5FO  HAN   H  HCH2  0   0.177  -2.1245  -1.1783  -1.2000
 5FO  HANA  H  HCH2  0   0.259  -3.1167  -2.4038  -1.9898
 5FO  HAO   H  HCH2  0   0.254  -4.5366   1.4919  -2.0178
 5FO  HAOA  H  HCH2  0   0.199  -2.9995   1.2075  -1.2003
 5FO  HAP   H  HCH2  0   0.265  -4.8695  -2.2118  -0.3326
 5FO  HAPA  H  HCH2  0   0.279  -3.3441  -2.4890   0.4865
 5FO  HAQ   H  HCH2  0   0.277  -4.8120   1.4354   0.4490
 5FO  HAQA  H  HCH2  0   0.265  -5.7716   0.2138  -0.3650
 5FO  HNAS  H  HNR6  0   0.425   0.1983  -1.6035  -1.3422
 5FO  SBD   S  S     0   1.378  -3.2302  -0.1759   1.9690
 5FO  CAC   C  CH3   0  -0.518  -3.2137  -0.2455  -3.4559

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
 5FO  CAA  CAK   single    1.522  0.020  1.522
 5FO  CAB  CAL   single    1.529  0.020  1.529
 5FO  CAC  NBB   single    1.445  0.020  1.445
 5FO  OAD  CBA   double    1.217  0.020  1.217
 5FO  OAE  SBD   double    1.454  0.020  1.454
 5FO  OAF  SBD   double    1.454  0.020  1.454
 5FO  FAG  CAX   single    1.337  0.020  1.337
 5FO  CAH  CAI   aromatic  1.384  0.020  1.384
 5FO  CAH  CAU   aromatic  1.386  0.020  1.386
 5FO  CAI  CAV   aromatic  1.395  0.020  1.395
 5FO  CAJ  CAU   aromatic  1.389  0.020  1.389
 5FO  CAJ  CAY   aromatic  1.383  0.020  1.383
 5FO  CAK  CAM   single    1.513  0.020  1.513
 5FO  CAL  CAW   single    1.495  0.020  1.495
 5FO  CAM  OAT   single    1.426  0.020  1.426
 5FO  CAN  CAP   single    1.519  0.020  1.519
 5FO  CAN  NBB   single    1.446  0.020  1.446
 5FO  CAO  CAQ   single    1.519  0.020  1.519
 5FO  CAO  NBB   single    1.450  0.020  1.450
 5FO  CAP  NBC   single    1.461  0.020  1.461
 5FO  CAQ  NBC   single    1.462  0.020  1.462
 5FO  NAR  CAW   single    1.366  0.020  1.366
 5FO  NAR  CAZ   double    1.288  0.020  1.288
 5FO  NAS  CAZ   single    1.355  0.020  1.355
 5FO  NAS  CBA   single    1.384  0.020  1.384
 5FO  OAT  CAV   single    1.326  0.020  1.326
 5FO  CAU  SBD   single    1.767  0.020  1.767
 5FO  CAV  CAY   aromatic  1.408  0.020  1.408
 5FO  CAW  CAX   double    1.354  0.020  1.354
 5FO  CAX  CBA   single    1.439  0.020  1.439
 5FO  CAY  CAZ   single    1.477  0.020  1.477
 5FO  NBC  SBD   single    1.641  0.020  1.641
 5FO  CAA  HAA   single    0.970  0.020  1.090
 5FO  CAA  HAAA  single    0.970  0.020  1.090
 5FO  CAA  HAAB  single    0.970  0.020  1.090
 5FO  CAB  HAB   single    0.970  0.020  1.090
 5FO  CAB  HABA  single    0.970  0.020  1.090
 5FO  CAB  HABB  single    0.970  0.020  1.090
 5FO  CAC  HAC   single    0.970  0.020  1.090
 5FO  CAC  HACA  single    0.970  0.020  1.090
 5FO  CAC  HACB  single    0.970  0.020  1.090
 5FO  CAH  HAH   single    0.930  0.020  1.080
 5FO  CAI  HAI   single    0.930  0.020  1.080
 5FO  CAJ  HAJ   single    0.930  0.020  1.080
 5FO  CAK  HAK   single    0.970  0.020  1.090
 5FO  CAK  HAKA  single    0.970  0.020  1.090
 5FO  CAL  HAL   single    0.970  0.020  1.090
 5FO  CAL  HALA  single    0.970  0.020  1.090
 5FO  CAM  HAM   single    0.970  0.020  1.090
 5FO  CAM  HAMA  single    0.970  0.020  1.090
 5FO  CAN  HAN   single    0.970  0.020  1.090
 5FO  CAN  HANA  single    0.970  0.020  1.090
 5FO  CAO  HAO   single    0.970  0.020  1.090
 5FO  CAO  HAOA  single    0.970  0.020  1.090
 5FO  CAP  HAP   single    0.970  0.020  1.090
 5FO  CAP  HAPA  single    0.970  0.020  1.090
 5FO  CAQ  HAQ   single    0.970  0.020  1.090
 5FO  CAQ  HAQA  single    0.970  0.020  1.090
 5FO  NAS  HNAS  single    0.860  0.020  1.020

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
 5FO  HAAB  CAA  HAAA  107.65  3.000
 5FO  HAAB  CAA  HAA   107.60  3.000
 5FO  HAAA  CAA  HAA   107.75  3.000
 5FO  HAAB  CAA  CAK   110.71  3.000
 5FO  HAAA  CAA  CAK   111.46  3.000
 5FO  HAA   CAA  CAK   111.48  3.000
 5FO  HABB  CAB  HABA  108.02  3.000
 5FO  HABB  CAB  HAB   107.95  3.000
 5FO  HABA  CAB  HAB   108.08  3.000
 5FO  HABB  CAB  CAL   110.35  3.000
 5FO  HABA  CAB  CAL   111.13  3.000
 5FO  HAB   CAB  CAL   111.19  3.000
 5FO  HAH   CAH  CAU   120.91  3.000
 5FO  HAH   CAH  CAI   118.95  3.000
 5FO  CAU   CAH  CAI   120.14  3.000
 5FO  HAI   CAI  CAV   121.01  3.000
 5FO  HAI   CAI  CAH   118.66  3.000
 5FO  CAV   CAI  CAH   120.33  3.000
 5FO  HAJ   CAJ  CAY   119.40  3.000
 5FO  HAJ   CAJ  CAU   120.44  3.000
 5FO  CAY   CAJ  CAU   120.16  3.000
 5FO  HAKA  CAK  HAK   107.06  3.000
 5FO  HAKA  CAK  CAM   109.47  3.000
 5FO  HAK   CAK  CAM   109.31  3.000
 5FO  HAKA  CAK  CAA   109.96  3.000
 5FO  HAK   CAK  CAA   109.88  3.000
 5FO  CAM   CAK  CAA   111.08  3.000
 5FO  HALA  CAL  HAL   107.01  3.000
 5FO  HALA  CAL  CAW   107.87  3.000
 5FO  HAL   CAL  CAW   111.20  3.000
 5FO  HALA  CAL  CAB   109.54  3.000
 5FO  HAL   CAL  CAB   110.11  3.000
 5FO  CAW   CAL  CAB   110.99  3.000
 5FO  HAMA  CAM  HAM   107.91  3.000
 5FO  HAMA  CAM  OAT   110.04  3.000
 5FO  HAM   CAM  OAT   109.82  3.000
 5FO  HAMA  CAM  CAK   110.39  3.000
 5FO  HAM   CAM  CAK   110.69  3.000
 5FO  OAT   CAM  CAK   107.98  3.000
 5FO  HANA  CAN  HAN   106.70  3.000
 5FO  HANA  CAN  NBB   109.36  3.000
 5FO  HAN   CAN  NBB   111.27  3.000
 5FO  HANA  CAN  CAP   108.40  3.000
 5FO  HAN   CAN  CAP   109.90  3.000
 5FO  NBB   CAN  CAP   111.08  3.000
 5FO  HAOA  CAO  HAO   106.87  3.000
 5FO  HAOA  CAO  NBB   111.83  3.000
 5FO  HAO   CAO  NBB   109.09  3.000
 5FO  HAOA  CAO  CAQ   109.94  3.000
 5FO  HAO   CAO  CAQ   108.32  3.000
 5FO  NBB   CAO  CAQ   110.66  3.000
 5FO  HAPA  CAP  HAP   107.05  3.000
 5FO  HAPA  CAP  NBC   110.50  3.000
 5FO  HAP   CAP  NBC   106.97  3.000
 5FO  HAPA  CAP  CAN   110.60  3.000
 5FO  HAP   CAP  CAN   109.25  3.000
 5FO  NBC   CAP  CAN   112.26  3.000
 5FO  HAQA  CAQ  HAQ   107.05  3.000
 5FO  HAQA  CAQ  NBC   107.12  3.000
 5FO  HAQ   CAQ  NBC   110.47  3.000
 5FO  HAQA  CAQ  CAO   109.60  3.000
 5FO  HAQ   CAQ  CAO   110.48  3.000
 5FO  NBC   CAQ  CAO   111.93  3.000
 5FO  CAZ   NAR  CAW   118.68  3.000
 5FO  HNAS  NAS  CBA   116.54  3.000
 5FO  HNAS  NAS  CAZ   119.35  3.000
 5FO  CBA   NAS  CAZ   124.08  3.000
 5FO  CAV   OAT  CAM   119.91  3.000
 5FO  SBD   CAU  CAJ   119.37  3.000
 5FO  SBD   CAU  CAH   120.30  3.000
 5FO  CAJ   CAU  CAH   120.19  3.000
 5FO  CAY   CAV  OAT   116.58  3.000
 5FO  CAY   CAV  CAI   119.17  3.000
 5FO  OAT   CAV  CAI   124.24  3.000
 5FO  CAX   CAW  NAR   120.57  3.000
 5FO  CAX   CAW  CAL   123.70  3.000
 5FO  NAR   CAW  CAL   115.71  3.000
 5FO  CBA   CAX  CAW   122.71  3.000
 5FO  CBA   CAX  FAG   115.44  3.000
 5FO  CAW   CAX  FAG   121.84  3.000
 5FO  CAZ   CAY  CAV   120.36  3.000
 5FO  CAZ   CAY  CAJ   119.66  3.000
 5FO  CAV   CAY  CAJ   119.98  3.000
 5FO  CAY   CAZ  NAS   116.30  3.000
 5FO  CAY   CAZ  NAR   120.99  3.000
 5FO  NAS   CAZ  NAR   122.70  3.000
 5FO  CAX   CBA  NAS   111.23  3.000
 5FO  CAX   CBA  OAD   126.44  3.000
 5FO  NAS   CBA  OAD   122.33  3.000
 5FO  CAO   NBB  CAN   110.78  3.000
 5FO  CAO   NBB  CAC   111.65  3.000
 5FO  CAN   NBB  CAC   111.38  3.000
 5FO  SBD   NBC  CAQ   119.64  3.000
 5FO  SBD   NBC  CAP   120.94  3.000
 5FO  CAQ   NBC  CAP   113.05  3.000
 5FO  NBC   SBD  CAU   107.66  3.000
 5FO  NBC   SBD  OAF   106.96  3.000
 5FO  CAU   SBD  OAF   107.15  3.000
 5FO  NBC   SBD  OAE   106.86  3.000
 5FO  CAU   SBD  OAE   107.85  3.000
 5FO  OAF   SBD  OAE   119.84  3.000
 5FO  HACB  CAC  HACA  107.79  3.000
 5FO  HACB  CAC  HAC   107.74  3.000
 5FO  HACA  CAC  HAC   107.88  3.000
 5FO  HACB  CAC  NBB   113.15  3.000
 5FO  HACA  CAC  NBB   110.05  3.000
 5FO  HAC   CAC  NBB   110.04  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
 5FO  CONST_01  CAY   CAV  CAI  CAH     0.00   0.0  0
 5FO  CONST_02  CAY   CAJ  CAU  CAH     0.00   0.0  0
 5FO  CONST_03  CAJ   CAU  CAH  CAI     0.00   0.0  0
 5FO  CONST_04  CAJ   CAY  CAV  CAI     0.00   0.0  0
 5FO  CONST_05  CAV   CAI  CAH  CAU     0.00   0.0  0
 5FO  CONST_06  CAV   CAY  CAJ  CAU     0.00   0.0  0
 5FO  CONST_07  CAZ   CAY  CAV  CAI   180.00   0.0  0
 5FO  CONST_08  CAZ   CAY  CAJ  CAU   180.00   0.0  0
 5FO  CONST_09  CBA   NAS  CAZ  NAR     0.00   0.0  0
 5FO  CONST_10  CAW   NAR  CAZ  NAS     0.00   0.0  0
 5FO  CONST_11  CAY   CAZ  NAR  CAW   180.00   0.0  0
 5FO  CONST_12  CAZ   NAS  CBA  CAX     0.00   0.0  0
 5FO  CONST_13  CBA   NAS  CAZ  CAY   180.00   0.0  0
 5FO  CONST_14  OAT   CAV  CAI  CAH   180.00   0.0  0
 5FO  CONST_15  SBD   CAU  CAH  CAI   180.00   0.0  0
 5FO  CONST_16  OAT   CAV  CAY  CAJ   180.00   0.0  0
 5FO  CONST_17  CAZ   CAY  CAV  OAT     0.00   0.0  0
 5FO  CONST_18  SBD   CAU  CAJ  CAY   180.00   0.0  0
 5FO  CONST_19  CAZ   NAS  CBA  OAD   180.00   0.0  0
 5FO  CONST_20  HAJ   CAJ  CAU  CAH   180.00   0.0  0
 5FO  CONST_21  HAH   CAH  CAU  CAJ   180.00   0.0  0
 5FO  CONST_22  HAI   CAI  CAH  CAU   180.00   0.0  0
 5FO  CONST_23  HNAS  NAS  CAZ  NAR   180.00   0.0  0
 5FO  Var_01    NAR   CAZ  CAY  CAJ  -123.51  30.0  2
 5FO  Var_02    CAQ   NBC  CAP  CAN    49.13  30.0  1
 5FO  Var_03    CAQ   CAO  NBB  CAN   -59.13  30.0  1
 5FO  Var_04    CAP   NBC  CAQ  CAO   -49.86  30.0  1
 5FO  Var_05    CAP   CAN  NBB  CAO    58.44  30.0  1
 5FO  Var_06    NBC   CAP  CAN  NBB   -53.17  30.0  1
 5FO  Var_07    NBC   CAQ  CAO  NBB    54.56  30.0  1
 5FO  Var_08    NBC   SBD  CAU  CAH    94.07  30.0  2
 5FO  Var_09    CAU   SBD  NBC  CAP    80.19  30.0  3
 5FO  Var_10    NAR   CAW  CAL  CAB   -69.82  30.0  3
 5FO  Var_11    CAY   CAV  OAT  CAM  -179.91  30.0  2
 5FO  Var_12    HAC   CAC  NBB  CAN    59.29  30.0  3
 5FO  Var_13    HAM   CAM  OAT  CAV    61.19  30.0  1
 5FO  Var_14    HAB   CAB  CAL  CAW   -64.61  30.0  3
 5FO  Var_15    OAT   CAM  CAK  CAA  -178.75  30.0  3
 5FO  Var_16    HAA   CAA  CAK  CAM   -59.56  30.0  3

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
 5FO  plan-1  CAH   0.020
 5FO  plan-1  CAI   0.020
 5FO  plan-1  CAJ   0.020
 5FO  plan-1  OAT   0.020
 5FO  plan-1  CAU   0.020
 5FO  plan-1  CAV   0.020
 5FO  plan-1  CAY   0.020
 5FO  plan-1  CAZ   0.020
 5FO  plan-1  HAH   0.020
 5FO  plan-1  HAI   0.020
 5FO  plan-1  HAJ   0.020
 5FO  plan-1  SBD   0.020
 5FO  plan-2  OAD   0.020
 5FO  plan-2  FAG   0.020
 5FO  plan-2  CAL   0.020
 5FO  plan-2  NAR   0.020
 5FO  plan-2  NAS   0.020
 5FO  plan-2  CAW   0.020
 5FO  plan-2  CAX   0.020
 5FO  plan-2  CAY   0.020
 5FO  plan-2  CAZ   0.020
 5FO  plan-2  CBA   0.020
 5FO  plan-2  HNAS  0.020

