# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 02:11:54 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: 6-ethyl-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(=CC(=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
 5EO  5EO  6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one  ligand  57  29  .  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_5EO
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
 5EO  CAA   C  CH3   0  -0.672   4.4834   4.3840  -2.1136
 5EO  CAB   C  CH3   0  -0.671   6.2129  -0.4542   0.0452
 5EO  OAD   O  O     0  -0.484   2.1505  -4.0917  -1.8306
 5EO  OAE   O  OS    0  -0.651  -2.3958  -1.2971   2.4731
 5EO  OAF   O  OS    0  -0.651  -3.0119   1.1112   2.8344
 5EO  CAG   C  CR16  0  -0.213  -0.8567   1.8808   0.8876
 5EO  CAH   C  CR16  0  -0.377   0.3060   2.2699   0.2480
 5EO  CAI   C  CR16  0  -0.239  -0.1336  -0.4146   0.8263
 5EO  CAJ   C  CR16  0  -0.486   3.8675  -2.9971  -0.5990
 5EO  CAK   C  CH2   0  -0.463   4.0876   2.9736  -1.6999
 5EO  CAL   C  CH2   0  -0.496   5.5443  -1.6621   0.6993
 5EO  CAM   C  CH2   0  -0.180   2.7118   2.9561  -1.0700
 5EO  CAN   C  CH2   0  -0.277  -4.8292  -1.3330  -1.0016
 5EO  CAO   C  CH2   0  -0.275  -5.4984   0.9094  -0.5831
 5EO  CAP   C  CH2   0  -0.314  -3.5294  -1.1143  -0.2509
 5EO  CAQ   C  CH2   0  -0.316  -4.2104   1.1820   0.1692
 5EO  NAR   N  N     0  -0.433   3.2672  -0.9179   0.4174
 5EO  NAS   N  NR16  0  -0.676   1.7095  -2.0995  -0.8348
 5EO  OAT   O  O2    0  -0.444   2.4037   1.6067  -0.7270
 5EO  CAU   C  CR6   0   0.296   4.1758  -1.8980   0.1418
 5EO  CAV   C  CR6   0  -0.218  -1.0823   0.5399   1.1689
 5EO  CAW   C  CR6   0   0.424   1.2715   1.3225  -0.0969
 5EO  CAX   C  CR6   0  -0.117   1.0469  -0.0312   0.2139
 5EO  CAY   C  CR6   0   0.469   2.0816  -1.0461  -0.0771
 5EO  CAZ   C  CR6   0   0.543   2.5523  -3.1619  -1.1477
 5EO  NBA   N  NT    0  -0.416  -5.2974  -0.1013  -1.5982
 5EO  NBB   N  N     0  -0.567  -3.7295  -0.0697   0.7534
 5EO  HAA   H  HCH3  0   0.226   3.8011   4.7865  -2.8637
 5EO  HAAA  H  HCH3  0   0.226   4.4799   5.0646  -1.2612
 5EO  HAAB  H  HCH3  0   0.241   5.4857   4.3938  -2.5403
 5EO  HAB   H  HCH3  0   0.239   7.1739  -0.2473   0.5151
 5EO  HABA  H  HCH3  0   0.229   6.3891  -0.6301  -1.0163
 5EO  HABB  H  HCH3  0   0.237   5.5915   0.4365   0.1407
 5EO  HAC   H  HCH3  0   0.196  -7.3393  -0.6868  -1.8128
 5EO  HACA  H  HCH3  0   0.236  -6.7870   0.6251  -2.8676
 5EO  HACB  H  HCH3  0   0.236  -6.2778  -1.0324  -3.1865
 5EO  HAG   H  HCR6  0   0.296  -1.5785   2.6377   1.1644
 5EO  HAH   H  HCR6  0   0.303   0.4507   3.3181   0.0295
 5EO  HAI   H  HCR6  0   0.300  -0.2940  -1.4577   1.0679
 5EO  HAJ   H  HCR6  0   0.275   4.6065  -3.7612  -0.7964
 5EO  HAK   H  HCH2  0   0.236   4.0994   2.3120  -2.5692
 5EO  HAKA  H  HCH2  0   0.238   4.8144   2.5767  -0.9870
 5EO  HAL   H  HCH2  0   0.248   6.1610  -2.5518   0.5685
 5EO  HALA  H  HCH2  0   0.252   5.4525  -1.4889   1.7746
 5EO  HAM   H  HCH2  0   0.234   2.6941   3.5845  -0.1731
 5EO  HAMA  H  HCH2  0   0.233   1.9619   3.3448  -1.7677
 5EO  HAN   H  HCH2  0   0.251  -4.6459  -2.0678  -1.7887
 5EO  HANA  H  HCH2  0   0.204  -5.5734  -1.7719  -0.3157
 5EO  HAO   H  HCH2  0   0.204  -6.2839   0.6293   0.1393
 5EO  HAOA  H  HCH2  0   0.251  -5.8157   1.8399  -1.0586
 5EO  HAP   H  HCH2  0   0.275  -3.2436  -2.0459   0.2334
 5EO  HAPA  H  HCH2  0   0.237  -2.7380  -0.8357  -0.9587
 5EO  HAQ   H  HCH2  0   0.237  -3.4678   1.6105  -0.5161
 5EO  HAQA  H  HCH2  0   0.276  -4.4057   1.9059   0.9573
 5EO  HNAS  H  HNR6  0   0.428   0.7740  -2.1237  -1.2225
 5EO  SBC   S  S     0   1.379  -2.5888   0.0432   1.9442
 5EO  CAC   C  CH3   0  -0.519  -6.4846  -0.3105  -2.3952

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
 5EO  CAA  CAK   single    1.522  0.020  1.522
 5EO  CAB  CAL   single    1.528  0.020  1.528
 5EO  CAC  NBA   single    1.445  0.020  1.445
 5EO  OAD  CAZ   double    1.222  0.020  1.222
 5EO  OAE  SBC   double    1.454  0.020  1.454
 5EO  OAF  SBC   double    1.453  0.020  1.453
 5EO  CAG  CAH   aromatic  1.383  0.020  1.383
 5EO  CAG  CAV   aromatic  1.389  0.020  1.389
 5EO  CAH  CAW   aromatic  1.396  0.020  1.396
 5EO  CAI  CAV   aromatic  1.389  0.020  1.389
 5EO  CAI  CAX   aromatic  1.384  0.020  1.384
 5EO  CAJ  CAU   double    1.361  0.020  1.361
 5EO  CAJ  CAZ   single    1.435  0.020  1.435
 5EO  CAK  CAM   single    1.513  0.020  1.513
 5EO  CAL  CAU   single    1.496  0.020  1.496
 5EO  CAM  OAT   single    1.426  0.020  1.426
 5EO  CAN  CAP   single    1.517  0.020  1.517
 5EO  CAN  NBA   single    1.447  0.020  1.447
 5EO  CAO  CAQ   single    1.516  0.020  1.516
 5EO  CAO  NBA   single    1.446  0.020  1.446
 5EO  CAP  NBB   single    1.463  0.020  1.463
 5EO  CAQ  NBB   single    1.463  0.020  1.463
 5EO  NAR  CAU   single    1.365  0.020  1.365
 5EO  NAR  CAY   double    1.291  0.020  1.291
 5EO  NAS  CAY   single    1.350  0.020  1.350
 5EO  NAS  CAZ   single    1.392  0.020  1.392
 5EO  OAT  CAW   single    1.326  0.020  1.326
 5EO  CAV  SBC   single    1.766  0.020  1.766
 5EO  CAW  CAX   aromatic  1.407  0.020  1.407
 5EO  CAX  CAY   single    1.478  0.020  1.478
 5EO  NBB  SBC   single    1.653  0.020  1.653
 5EO  CAA  HAA   single    0.970  0.020  1.090
 5EO  CAA  HAAA  single    0.970  0.020  1.090
 5EO  CAA  HAAB  single    0.970  0.020  1.090
 5EO  CAB  HAB   single    0.970  0.020  1.090
 5EO  CAB  HABA  single    0.970  0.020  1.090
 5EO  CAB  HABB  single    0.970  0.020  1.090
 5EO  CAC  HAC   single    0.970  0.020  1.090
 5EO  CAC  HACA  single    0.970  0.020  1.090
 5EO  CAC  HACB  single    0.970  0.020  1.090
 5EO  CAG  HAG   single    0.930  0.020  1.080
 5EO  CAH  HAH   single    0.930  0.020  1.080
 5EO  CAI  HAI   single    0.930  0.020  1.080
 5EO  CAJ  HAJ   single    0.930  0.020  1.080
 5EO  CAK  HAK   single    0.970  0.020  1.090
 5EO  CAK  HAKA  single    0.970  0.020  1.090
 5EO  CAL  HAL   single    0.970  0.020  1.090
 5EO  CAL  HALA  single    0.970  0.020  1.090
 5EO  CAM  HAM   single    0.970  0.020  1.090
 5EO  CAM  HAMA  single    0.970  0.020  1.090
 5EO  CAN  HAN   single    0.970  0.020  1.090
 5EO  CAN  HANA  single    0.970  0.020  1.090
 5EO  CAO  HAO   single    0.970  0.020  1.090
 5EO  CAO  HAOA  single    0.970  0.020  1.090
 5EO  CAP  HAP   single    0.970  0.020  1.090
 5EO  CAP  HAPA  single    0.970  0.020  1.090
 5EO  CAQ  HAQ   single    0.970  0.020  1.090
 5EO  CAQ  HAQA  single    0.970  0.020  1.090
 5EO  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
 5EO  HAAB  CAA  HAAA  107.66  3.000
 5EO  HAAB  CAA  HAA   107.62  3.000
 5EO  HAAA  CAA  HAA   107.77  3.000
 5EO  HAAB  CAA  CAK   110.74  3.000
 5EO  HAAA  CAA  CAK   111.40  3.000
 5EO  HAA   CAA  CAK   111.47  3.000
 5EO  HABB  CAB  HABA  108.01  3.000
 5EO  HABB  CAB  HAB   108.05  3.000
 5EO  HABA  CAB  HAB   107.94  3.000
 5EO  HABB  CAB  CAL   111.04  3.000
 5EO  HABA  CAB  CAL   111.10  3.000
 5EO  HAB   CAB  CAL   110.58  3.000
 5EO  HAG   CAG  CAV   121.02  3.000
 5EO  HAG   CAG  CAH   118.84  3.000
 5EO  CAV   CAG  CAH   120.13  3.000
 5EO  HAH   CAH  CAW   121.05  3.000
 5EO  HAH   CAH  CAG   118.63  3.000
 5EO  CAW   CAH  CAG   120.32  3.000
 5EO  HAI   CAI  CAX   119.47  3.000
 5EO  HAI   CAI  CAV   120.40  3.000
 5EO  CAX   CAI  CAV   120.10  3.000
 5EO  HAJ   CAJ  CAZ   118.40  3.000
 5EO  HAJ   CAJ  CAU   121.02  3.000
 5EO  CAZ   CAJ  CAU   120.58  3.000
 5EO  HAKA  CAK  HAK   106.97  3.000
 5EO  HAKA  CAK  CAM   109.20  3.000
 5EO  HAK   CAK  CAM   109.52  3.000
 5EO  HAKA  CAK  CAA   109.93  3.000
 5EO  HAK   CAK  CAA   110.00  3.000
 5EO  CAM   CAK  CAA   111.12  3.000
 5EO  HALA  CAL  HAL   107.15  3.000
 5EO  HALA  CAL  CAU   108.35  3.000
 5EO  HAL   CAL  CAU   110.12  3.000
 5EO  HALA  CAL  CAB   109.42  3.000
 5EO  HAL   CAL  CAB   110.25  3.000
 5EO  CAU   CAL  CAB   111.43  3.000
 5EO  HAMA  CAM  HAM   107.88  3.000
 5EO  HAMA  CAM  OAT   109.94  3.000
 5EO  HAM   CAM  OAT   110.03  3.000
 5EO  HAMA  CAM  CAK   110.67  3.000
 5EO  HAM   CAM  CAK   110.42  3.000
 5EO  OAT   CAM  CAK   107.91  3.000
 5EO  HANA  CAN  HAN   107.07  3.000
 5EO  HANA  CAN  NBA   112.14  3.000
 5EO  HAN   CAN  NBA   109.27  3.000
 5EO  HANA  CAN  CAP   109.13  3.000
 5EO  HAN   CAN  CAP   108.05  3.000
 5EO  NBA   CAN  CAP   111.02  3.000
 5EO  HAOA  CAO  HAO   107.13  3.000
 5EO  HAOA  CAO  NBA   109.28  3.000
 5EO  HAO   CAO  NBA   112.39  3.000
 5EO  HAOA  CAO  CAQ   108.04  3.000
 5EO  HAO   CAO  CAQ   109.00  3.000
 5EO  NBA   CAO  CAQ   110.84  3.000
 5EO  HAPA  CAP  HAP   108.36  3.000
 5EO  HAPA  CAP  NBB   111.11  3.000
 5EO  HAP   CAP  NBB   109.98  3.000
 5EO  HAPA  CAP  CAN   109.59  3.000
 5EO  HAP   CAP  CAN   108.78  3.000
 5EO  NBB   CAP  CAN   108.99  3.000
 5EO  HAQA  CAQ  HAQ   108.30  3.000
 5EO  HAQA  CAQ  NBB   109.83  3.000
 5EO  HAQ   CAQ  NBB   111.17  3.000
 5EO  HAQA  CAQ  CAO   109.06  3.000
 5EO  HAQ   CAQ  CAO   109.58  3.000
 5EO  NBB   CAQ  CAO   108.88  3.000
 5EO  CAY   NAR  CAU   117.57  3.000
 5EO  HNAS  NAS  CAZ   117.06  3.000
 5EO  HNAS  NAS  CAY   119.21  3.000
 5EO  CAZ   NAS  CAY   123.71  3.000
 5EO  CAW   OAT  CAM   120.09  3.000
 5EO  NAR   CAU  CAL   114.86  3.000
 5EO  NAR   CAU  CAJ   122.63  3.000
 5EO  CAL   CAU  CAJ   122.50  3.000
 5EO  SBC   CAV  CAI   119.86  3.000
 5EO  SBC   CAV  CAG   119.95  3.000
 5EO  CAI   CAV  CAG   120.19  3.000
 5EO  CAX   CAW  OAT   116.57  3.000
 5EO  CAX   CAW  CAH   119.21  3.000
 5EO  OAT   CAW  CAH   124.21  3.000
 5EO  CAY   CAX  CAW   120.35  3.000
 5EO  CAY   CAX  CAI   119.60  3.000
 5EO  CAW   CAX  CAI   120.02  3.000
 5EO  CAX   CAY  NAS   116.96  3.000
 5EO  CAX   CAY  NAR   119.95  3.000
 5EO  NAS   CAY  NAR   123.06  3.000
 5EO  NAS   CAZ  CAJ   112.43  3.000
 5EO  NAS   CAZ  OAD   120.50  3.000
 5EO  CAJ   CAZ  OAD   127.07  3.000
 5EO  CAO   NBA  CAN   110.52  3.000
 5EO  CAO   NBA  CAC   111.97  3.000
 5EO  CAN   NBA  CAC   111.72  3.000
 5EO  SBC   NBB  CAQ   117.14  3.000
 5EO  SBC   NBB  CAP   116.68  3.000
 5EO  CAQ   NBB  CAP   112.45  3.000
 5EO  NBB   SBC  CAV   106.96  3.000
 5EO  NBB   SBC  OAF   106.90  3.000
 5EO  CAV   SBC  OAF   108.10  3.000
 5EO  NBB   SBC  OAE   106.90  3.000
 5EO  CAV   SBC  OAE   107.81  3.000
 5EO  OAF   SBC  OAE   119.56  3.000
 5EO  HACB  CAC  HACA  107.82  3.000
 5EO  HACB  CAC  HAC   107.74  3.000
 5EO  HACA  CAC  HAC   107.88  3.000
 5EO  HACB  CAC  NBA   109.89  3.000
 5EO  HACA  CAC  NBA   110.02  3.000
 5EO  HAC   CAC  NBA   113.30  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
 5EO  CONST_01  CAX   CAW  CAH  CAG     0.00   0.0  0
 5EO  CONST_02  CAX   CAI  CAV  CAG     0.00   0.0  0
 5EO  CONST_03  CAI   CAV  CAG  CAH     0.00   0.0  0
 5EO  CONST_04  CAI   CAX  CAW  CAH     0.00   0.0  0
 5EO  CONST_05  CAW   CAH  CAG  CAV     0.00   0.0  0
 5EO  CONST_06  CAW   CAX  CAI  CAV     0.00   0.0  0
 5EO  CONST_07  CAY   CAX  CAW  CAH   180.00   0.0  0
 5EO  CONST_08  CAY   CAX  CAI  CAV   180.00   0.0  0
 5EO  CONST_09  CAY   NAS  CAZ  CAJ     0.00   0.0  0
 5EO  CONST_10  CAZ   NAS  CAY  NAR     0.00   0.0  0
 5EO  CONST_11  CAU   NAR  CAY  NAS     0.00   0.0  0
 5EO  CONST_12  CAX   CAY  NAR  CAU   180.00   0.0  0
 5EO  CONST_13  CAZ   NAS  CAY  CAX   180.00   0.0  0
 5EO  CONST_14  OAT   CAW  CAH  CAG   180.00   0.0  0
 5EO  CONST_15  SBC   CAV  CAG  CAH   180.00   0.0  0
 5EO  CONST_16  OAT   CAW  CAX  CAI   180.00   0.0  0
 5EO  CONST_17  CAY   CAX  CAW  OAT     0.00   0.0  0
 5EO  CONST_18  SBC   CAV  CAI  CAX   180.00   0.0  0
 5EO  CONST_19  CAY   NAS  CAZ  OAD   180.00   0.0  0
 5EO  CONST_20  HAI   CAI  CAV  CAG   180.00   0.0  0
 5EO  CONST_21  HAG   CAG  CAV  CAI   180.00   0.0  0
 5EO  CONST_22  HAH   CAH  CAG  CAV   180.00   0.0  0
 5EO  CONST_23  HNAS  NAS  CAZ  CAJ   180.00   0.0  0
 5EO  Var_01    NAR   CAY  CAX  CAI  -121.60  30.0  2
 5EO  Var_02    CAQ   NBB  CAP  CAN   -56.66  30.0  1
 5EO  Var_03    CAQ   CAO  NBA  CAN    58.97  30.0  1
 5EO  Var_04    CAP   NBB  CAQ  CAO    56.99  30.0  1
 5EO  Var_05    CAP   CAN  NBA  CAO   -58.66  30.0  1
 5EO  Var_06    NBB   CAP  CAN  NBA    56.59  30.0  1
 5EO  Var_07    NBB   CAQ  CAO  NBA   -57.24  30.0  1
 5EO  Var_08    NBB   SBC  CAV  CAG    82.13  30.0  2
 5EO  Var_09    CAV   SBC  NBB  CAP    65.95  30.0  3
 5EO  Var_10    CAJ   CAU  CAL  CAB   113.13  30.0  3
 5EO  Var_11    CAX   CAW  OAT  CAM  -179.57  30.0  2
 5EO  Var_12    HAC   CAC  NBA  CAN    61.70  30.0  3
 5EO  Var_13    HAB   CAB  CAL  CAU   175.52  30.0  3
 5EO  Var_14    HAM   CAM  OAT  CAW    56.26  30.0  2
 5EO  Var_15    OAT   CAM  CAK  CAA   179.22  30.0  3
 5EO  Var_16    HAA   CAA  CAK  CAM   -61.82  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
 5EO  plan-1  CAG   0.020
 5EO  plan-1  CAH   0.020
 5EO  plan-1  CAI   0.020
 5EO  plan-1  OAT   0.020
 5EO  plan-1  CAV   0.020
 5EO  plan-1  CAW   0.020
 5EO  plan-1  CAX   0.020
 5EO  plan-1  CAY   0.020
 5EO  plan-1  HAG   0.020
 5EO  plan-1  HAH   0.020
 5EO  plan-1  HAI   0.020
 5EO  plan-1  SBC   0.020
 5EO  plan-2  OAD   0.020
 5EO  plan-2  CAJ   0.020
 5EO  plan-2  CAL   0.020
 5EO  plan-2  NAR   0.020
 5EO  plan-2  NAS   0.020
 5EO  plan-2  CAU   0.020
 5EO  plan-2  CAX   0.020
 5EO  plan-2  CAY   0.020
 5EO  plan-2  CAZ   0.020
 5EO  plan-2  HAJ   0.020
 5EO  plan-2  HNAS  0.020

