# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:23:03 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: (3,4-dichlorophenyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1ccc(Cl)c(Cl)c1
#
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
 05R  05R  '(3,4-dichlorophenyl)acetic acid'  ligand  18  12  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_05R
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
 05R  CBE   C   C     0   0.560   3.3833  -0.1391  -0.3494
 05R  OBF   O   O     0  -0.432   2.9423  -0.1041  -1.4688
 05R  CBG   C   CH2   0  -0.689   2.5696   0.0472   0.9087
 05R  CBH   C   CR6   0   0.147   1.1213   0.2948   0.6167
 05R  CBI   C   CR16  0  -0.297   0.6252   1.5881   0.5016
 05R  CBJ   C   CR16  0  -0.200  -0.7110   1.8130   0.2152
 05R  CBK   C   CR6   0  -0.017  -1.5720   0.7409   0.0385
 05R  CLL   CL  CL    0  -0.098  -3.2330   1.0300  -0.3137
 05R  CBM   C   CR6   0   0.020  -1.0857  -0.5565   0.1539
 05R  CLN   CL  CL    0  -0.098  -2.1342  -1.9076  -0.0553
 05R  CBO   C   CR16  0  -0.256   0.2526  -0.7743   0.4407
 05R  HBG   H   HCH2  0   0.311   2.6956  -0.8415   1.5329
 05R  HBGA  H   HCH2  0   0.312   3.0002   0.8750   1.4781
 05R  HBI   H   HCR6  0   0.271   1.2835   2.4365   0.6389
 05R  HBJ   H   HCR6  0   0.289  -1.0881   2.8228   0.1298
 05R  HBO   H   HCR6  0   0.285   0.6146  -1.7905   0.5320
 05R  OXT   O   OH1   0  -0.591   4.6623  -0.3517  -0.0680
 05R  HXT   H   HOH1  0   0.483   5.1669  -0.4779  -0.8855

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
 05R  OBF  CBE   double    1.204  0.020  1.204
 05R  CBE  CBG   single    1.510  0.020  1.510
 05R  CBG  CBH   single    1.498  0.020  1.498
 05R  CBG  HBG   single    0.970  0.020  1.090
 05R  CBG  HBGA  single    0.970  0.020  1.090
 05R  CBI  CBH   aromatic  1.390  0.020  1.390
 05R  CBH  CBO   aromatic  1.389  0.020  1.389
 05R  CBI  CBJ   aromatic  1.385  0.020  1.385
 05R  CBI  HBI   single    0.930  0.020  1.080
 05R  CBJ  CBK   aromatic  1.386  0.020  1.386
 05R  CBJ  HBJ   single    0.930  0.020  1.080
 05R  CBK  CLL   single    1.722  0.020  1.722
 05R  CBK  CBM   aromatic  1.390  0.020  1.390
 05R  CBO  CBM   aromatic  1.386  0.020  1.386
 05R  CBM  CLN   single    1.723  0.020  1.723
 05R  CBO  HBO   single    0.930  0.020  1.080
 05R  CBE  OXT   single    1.327  0.020  1.327
 05R  OXT  HXT   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
 05R  OXT   CBE  CBG  111.26  3.000
 05R  OXT   CBE  OBF  123.72  3.000
 05R  CBG   CBE  OBF  125.02  3.000
 05R  HBGA  CBG  HBG  105.83  3.000
 05R  HBGA  CBG  CBH  110.93  3.000
 05R  HBG   CBG  CBH  110.93  3.000
 05R  HBGA  CBG  CBE  108.37  3.000
 05R  HBG   CBG  CBE  108.26  3.000
 05R  CBH   CBG  CBE  112.27  3.000
 05R  CBO   CBH  CBI  118.86  3.000
 05R  CBO   CBH  CBG  120.14  3.000
 05R  CBI   CBH  CBG  121.00  3.000
 05R  HBI   CBI  CBJ  119.06  3.000
 05R  HBI   CBI  CBH  120.11  3.000
 05R  CBJ   CBI  CBH  120.83  3.000
 05R  HBJ   CBJ  CBK  119.71  3.000
 05R  HBJ   CBJ  CBI  120.29  3.000
 05R  CBK   CBJ  CBI  120.00  3.000
 05R  CBM   CBK  CLL  120.73  3.000
 05R  CBM   CBK  CBJ  119.59  3.000
 05R  CLL   CBK  CBJ  119.68  3.000
 05R  CBO   CBM  CLN  119.31  3.000
 05R  CLN   CBM  CBK  120.58  3.000
 05R  CBO   CBM  CBK  120.11  3.000
 05R  HBO   CBO  CBM  119.20  3.000
 05R  HBO   CBO  CBH  120.18  3.000
 05R  CBM   CBO  CBH  120.61  3.000
 05R  HXT   OXT  CBE  110.11  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
 05R  CONST_01  CBK  CBJ  CBI  CBH    0.00   0.0  0
 05R  CONST_02  CBK  CBM  CBO  CBH    0.00   0.0  0
 05R  CONST_03  CBM  CBO  CBH  CBI    0.00   0.0  0
 05R  CONST_04  CBM  CBK  CBJ  CBI    0.00   0.0  0
 05R  CONST_05  CBO  CBH  CBI  CBJ    0.00   0.0  0
 05R  CONST_06  CBO  CBM  CBK  CBJ    0.00   0.0  0
 05R  CONST_07  CBJ  CBI  CBH  CBG  180.00   0.0  0
 05R  CONST_08  CBM  CBO  CBH  CBG  180.00   0.0  0
 05R  CONST_09  CLN  CBM  CBO  CBH  180.00   0.0  0
 05R  CONST_10  CLL  CBK  CBJ  CBI  180.00   0.0  0
 05R  CONST_11  CLN  CBM  CBK  CBJ  180.00   0.0  0
 05R  CONST_12  CBO  CBM  CBK  CLL  180.00   0.0  0
 05R  CONST_13  HBJ  CBJ  CBI  CBH  180.00   0.0  0
 05R  CONST_14  HBO  CBO  CBH  CBI  180.00   0.0  0
 05R  CONST_15  HBI  CBI  CBJ  CBK  180.00   0.0  0
 05R  CONST_16  HXT  OXT  CBE  OBF    0.00   0.0  0
 05R  Var_01    CBI  CBH  CBG  CBE  -93.10  30.0  2
 05R  Var_02    CBH  CBG  CBE  OBF   -0.36  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
 05R  plan-1  CBG  0.020
 05R  plan-1  CBH  0.020
 05R  plan-1  CBI  0.020
 05R  plan-1  CBJ  0.020
 05R  plan-1  CBK  0.020
 05R  plan-1  CLL  0.020
 05R  plan-1  CBM  0.020
 05R  plan-1  CLN  0.020
 05R  plan-1  CBO  0.020
 05R  plan-1  HBI  0.020
 05R  plan-1  HBJ  0.020
 05R  plan-1  HBO  0.020
 05R  plan-2  CBE  0.020
 05R  plan-2  OBF  0.020
 05R  plan-2  CBG  0.020
 05R  plan-2  OXT  0.020
 05R  plan-2  HXT  0.020

