# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 11:11:42 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: (2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Cl)cc1N2[C@@H](SCC2=O)c3cccc(Br)c3
#
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
 N24  N24  (2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one  ligand  32  21  .  2021-08-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_N24
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
 N24  CAJ   C   CR16  0  -0.275  -1.6035  -0.6837  -0.2596
 N24  CAN   C   CR6   0  -0.095  -2.6240   0.0475   0.3341
 N24  BRAR  BR  BR    0  -0.041  -4.1077   0.5713  -0.7100
 N24  CAU   C   CR16  0  -0.235  -2.5708   0.4019   1.6715
 N24  CAT   C   CR16  0  -0.237  -1.4706   0.0076   2.4247
 N24  CAS   C   CR16  0  -0.271  -0.4491  -0.7281   1.8502
 N24  CAF   C   CR6   0   0.160  -0.5123  -1.0732   0.5037
 N24  CAB   C   CH1   0  -0.306   0.6080  -1.8274  -0.1565
 N24  SAD   S   S2    0   0.046   0.9249  -3.4152   0.6947
 N24  CAH   C   CH2   0  -0.679   2.7115  -3.2636   0.4783
 N24  CAE   C   C     0   0.559   3.0025  -1.8057   0.2037
 N24  OAK   O   O     0  -0.454   4.1151  -1.3253   0.2073
 N24  NAA   N   NT    0  -0.545   1.8692  -1.1111  -0.0701
 N24  CAC   C   CR6   0   0.239   1.9274   0.2389  -0.4873
 N24  CAG   C   CR16  0  -0.201   2.0009   1.2518   0.4557
 N24  CAM   C   CR6   0  -0.072   2.0393   2.5720   0.0432
 N24  CAO   C   CR16  0  -0.199   1.9984   2.8906  -1.3050
 N24  CAL   C   CR16  0  -0.387   1.9302   1.8775  -2.2461
 N24  CAI   C   CR6   0   0.344   1.9051   0.5431  -1.8504
 N24  OAQ   O   OH1   0  -0.610   1.8615  -0.4796  -2.7157
 N24  CL    CL  CL    0  -0.132   2.1303   3.8354   1.2268
 N24  HAJ   H   HCR6  0   0.283  -1.6511  -0.9507  -1.3080
 N24  HAU   H   HCR6  0   0.284  -3.3654   0.9733   2.1319
 N24  HAT   H   HCR6  0   0.273  -1.4203   0.2799   3.4703
 N24  HAS   H   HCR6  0   0.267   0.3996  -1.0351   2.4485
 N24  HAB   H   HCH1  0   0.305   0.3531  -2.0217  -1.2012
 N24  HAH   H   HCH2  0   0.318   3.2314  -3.5888   1.3780
 N24  HAHA  H   HCH2  0   0.314   3.0721  -3.8599  -0.3620
 N24  HAG   H   HCR6  0   0.283   2.0231   0.9977   1.5066
 N24  HAO   H   HCR6  0   0.288   2.0213   3.9224  -1.6282
 N24  HAL   H   HCR6  0   0.289   1.9069   2.1301  -3.2997
 N24  HOAQ  H   HOH1  0   0.484   1.8284  -0.1557  -3.6234

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
 N24  CAJ  CAN   aromatic  1.389  0.020  1.389
 N24  CAJ  CAF   aromatic  1.387  0.020  1.387
 N24  CAN  BRAR  single    1.888  0.020  1.888
 N24  CAN  CAU   aromatic  1.385  0.020  1.385
 N24  CAU  CAT   aromatic  1.390  0.020  1.390
 N24  CAT  CAS   aromatic  1.384  0.020  1.384
 N24  CAS  CAF   aromatic  1.391  0.020  1.391
 N24  CAF  CAB   single    1.503  0.020  1.503
 N24  CAB  SAD   single    1.829  0.020  1.829
 N24  CAB  NAA   single    1.453  0.020  1.453
 N24  SAD  CAH   single    1.806  0.020  1.806
 N24  CAH  CAE   single    1.512  0.020  1.512
 N24  CAE  OAK   double    1.212  0.020  1.212
 N24  CAE  NAA   single    1.357  0.020  1.357
 N24  NAA  CAC   single    1.414  0.020  1.414
 N24  CAC  CAG   aromatic  1.386  0.020  1.386
 N24  CAC  CAI   aromatic  1.397  0.020  1.397
 N24  CAG  CAM   aromatic  1.384  0.020  1.384
 N24  CAM  CAO   aromatic  1.386  0.020  1.386
 N24  CAM  CL    single    1.734  0.020  1.734
 N24  CAO  CAL   aromatic  1.384  0.020  1.384
 N24  CAL  CAI   aromatic  1.392  0.020  1.392
 N24  CAI  OAQ   single    1.340  0.020  1.340
 N24  CAJ  HAJ   single    0.930  0.020  1.080
 N24  CAU  HAU   single    0.930  0.020  1.080
 N24  CAT  HAT   single    0.930  0.020  1.080
 N24  CAS  HAS   single    0.930  0.020  1.080
 N24  CAB  HAB   single    0.970  0.020  1.090
 N24  CAH  HAH   single    0.970  0.020  1.090
 N24  CAH  HAHA  single    0.970  0.020  1.090
 N24  CAG  HAG   single    0.930  0.020  1.080
 N24  CAO  HAO   single    0.930  0.020  1.080
 N24  CAL  HAL   single    0.930  0.020  1.080
 N24  OAQ  HOAQ  single    0.850  0.020  0.980

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
 N24  HAJ   CAJ  CAF   119.87  3.000
 N24  HAJ   CAJ  CAN   120.75  3.000
 N24  CAF   CAJ  CAN   119.38  3.000
 N24  CAU   CAN  BRAR  119.56  3.000
 N24  CAU   CAN  CAJ   121.29  3.000
 N24  BRAR  CAN  CAJ   119.15  3.000
 N24  HAU   CAU  CAT   120.04  3.000
 N24  HAU   CAU  CAN   121.21  3.000
 N24  CAT   CAU  CAN   118.75  3.000
 N24  HAT   CAT  CAS   120.06  3.000
 N24  HAT   CAT  CAU   119.28  3.000
 N24  CAS   CAT  CAU   120.67  3.000
 N24  HAS   CAS  CAF   119.99  3.000
 N24  HAS   CAS  CAT   120.00  3.000
 N24  CAF   CAS  CAT   120.01  3.000
 N24  CAB   CAF  CAS   121.04  3.000
 N24  CAB   CAF  CAJ   119.04  3.000
 N24  CAS   CAF  CAJ   119.89  3.000
 N24  HAB   CAB  NAA   110.30  3.000
 N24  HAB   CAB  SAD   109.32  3.000
 N24  NAA   CAB  SAD   104.47  3.000
 N24  HAB   CAB  CAF   109.59  3.000
 N24  NAA   CAB  CAF   111.93  3.000
 N24  SAD   CAB  CAF   111.12  3.000
 N24  CAH   SAD  CAB    92.45  3.000
 N24  HAHA  CAH  HAH   108.37  3.000
 N24  HAHA  CAH  CAE   108.86  3.000
 N24  HAH   CAH  CAE   110.26  3.000
 N24  HAHA  CAH  SAD   111.91  3.000
 N24  HAH   CAH  SAD   110.38  3.000
 N24  CAE   CAH  SAD   107.04  3.000
 N24  NAA   CAE  OAK   124.36  3.000
 N24  NAA   CAE  CAH   111.68  3.000
 N24  OAK   CAE  CAH   123.95  3.000
 N24  CAC   NAA  CAE   120.91  3.000
 N24  CAC   NAA  CAB   119.26  3.000
 N24  CAE   NAA  CAB   118.98  3.000
 N24  CAI   CAC  CAG   120.38  3.000
 N24  CAI   CAC  NAA   119.68  3.000
 N24  CAG   CAC  NAA   119.94  3.000
 N24  HAG   CAG  CAM   120.88  3.000
 N24  HAG   CAG  CAC   119.38  3.000
 N24  CAM   CAG  CAC   119.73  3.000
 N24  CL    CAM  CAO   119.88  3.000
 N24  CL    CAM  CAG   119.55  3.000
 N24  CAO   CAM  CAG   120.57  3.000
 N24  HAO   CAO  CAL   119.74  3.000
 N24  HAO   CAO  CAM   120.63  3.000
 N24  CAL   CAO  CAM   119.64  3.000
 N24  HAL   CAL  CAI   119.97  3.000
 N24  HAL   CAL  CAO   119.43  3.000
 N24  CAI   CAL  CAO   120.60  3.000
 N24  OAQ   CAI  CAL   123.26  3.000
 N24  OAQ   CAI  CAC   117.67  3.000
 N24  CAL   CAI  CAC   119.07  3.000
 N24  HOAQ  OAQ  CAI   110.65  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
 N24  CONST_01  CAT  CAU  CAN  CAJ     0.00   0.0  0
 N24  CONST_02  CAT  CAS  CAF  CAJ     0.00   0.0  0
 N24  CONST_03  CAS  CAF  CAJ  CAN     0.00   0.0  0
 N24  CONST_04  CAS  CAT  CAU  CAN     0.00   0.0  0
 N24  CONST_05  CAF  CAJ  CAN  CAU     0.00   0.0  0
 N24  CONST_06  CAF  CAS  CAT  CAU     0.00   0.0  0
 N24  CONST_07  CAO  CAM  CAG  CAC     0.00   0.0  0
 N24  CONST_08  CAO  CAL  CAI  CAC     0.00   0.0  0
 N24  CONST_09  CAL  CAI  CAC  CAG     0.00   0.0  0
 N24  CONST_10  CAL  CAO  CAM  CAG     0.00   0.0  0
 N24  CONST_11  CAI  CAC  CAG  CAM     0.00   0.0  0
 N24  CONST_12  CAI  CAL  CAO  CAM     0.00   0.0  0
 N24  CONST_13  CAB  CAF  CAJ  CAN   180.00   0.0  0
 N24  CONST_14  CAB  CAF  CAS  CAT   180.00   0.0  0
 N24  CONST_15  CAM  CAG  CAC  NAA   180.00   0.0  0
 N24  CONST_16  CAL  CAI  CAC  NAA   180.00   0.0  0
 N24  CONST_17  CAH  CAE  NAA  CAB     0.00   0.0  0
 N24  CONST_18  CAC  NAA  CAE  CAH   180.00   0.0  0
 N24  CONST_19  CAF  CAJ  CAN  BRAR  180.00   0.0  0
 N24  CONST_20  CAT  CAU  CAN  BRAR  180.00   0.0  0
 N24  CONST_21  OAQ  CAI  CAC  NAA     0.00   0.0  0
 N24  CONST_22  CL   CAM  CAG  CAC   180.00   0.0  0
 N24  CONST_23  OAQ  CAI  CAC  CAG   180.00   0.0  0
 N24  CONST_24  OAQ  CAI  CAL  CAO   180.00   0.0  0
 N24  CONST_25  CL   CAM  CAO  CAL   180.00   0.0  0
 N24  CONST_26  OAK  CAE  NAA  CAB   180.00   0.0  0
 N24  CONST_27  CAC  NAA  CAE  OAK     0.00   0.0  0
 N24  CONST_28  HAU  CAU  CAN  CAJ   180.00   0.0  0
 N24  CONST_29  HAS  CAS  CAF  CAJ   180.00   0.0  0
 N24  CONST_30  HAT  CAT  CAU  CAN   180.00   0.0  0
 N24  CONST_31  HAJ  CAJ  CAN  CAU   180.00   0.0  0
 N24  CONST_32  HAG  CAG  CAC  NAA     0.00   0.0  0
 N24  CONST_33  HAL  CAL  CAI  CAC   180.00   0.0  0
 N24  CONST_34  HAO  CAO  CAM  CAG   180.00   0.0  0
 N24  Var_01    CAE  CAH  SAD  CAB    19.43  30.0  1
 N24  Var_02    CAG  CAC  NAA  CAB   105.56  30.0  2
 N24  Var_03    NAA  CAE  CAH  SAD   -12.53  30.0  1

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
 N24  chir_01  CAB  CAF  SAD  NAA  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
 N24  plan-1  CAJ   0.020
 N24  plan-1  CAN   0.020
 N24  plan-1  BRAR  0.020
 N24  plan-1  CAU   0.020
 N24  plan-1  CAT   0.020
 N24  plan-1  CAS   0.020
 N24  plan-1  CAF   0.020
 N24  plan-1  CAB   0.020
 N24  plan-1  HAJ   0.020
 N24  plan-1  HAU   0.020
 N24  plan-1  HAT   0.020
 N24  plan-1  HAS   0.020
 N24  plan-2  NAA   0.020
 N24  plan-2  CAC   0.020
 N24  plan-2  CAG   0.020
 N24  plan-2  CAM   0.020
 N24  plan-2  CAO   0.020
 N24  plan-2  CAL   0.020
 N24  plan-2  CAI   0.020
 N24  plan-2  OAQ   0.020
 N24  plan-2  CL    0.020
 N24  plan-2  HAG   0.020
 N24  plan-2  HAO   0.020
 N24  plan-2  HAL   0.020
 N24  plan-3  CAB   0.020
 N24  plan-3  CAH   0.020
 N24  plan-3  CAE   0.020
 N24  plan-3  OAK   0.020
 N24  plan-3  NAA   0.020
 N24  plan-3  CAC   0.020

