# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 16:55:36 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: (2,6-dichlorophenyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1c(Cl)cccc1Cl
#
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
 2CL  2CL  '(2,6-dichlorophenyl)acetic acid'  ligand  18  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2CL
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
 2CL  C1   C   CR6   0   0.317   2.9385  -1.6961   1.9327
 2CL  C2   C   CR6   0  -0.137   2.9323  -1.5570   0.5458
 2CL  C3   C   CR16  0  -0.186   1.9035  -0.9234  -0.1348
 2CL  C4   C   CR16  0  -0.288   0.8320  -0.4159   0.5794
 2CL  C5   C   CR16  0  -0.189   0.7850  -0.5479   1.9577
 2CL  C6   C   CR6   0  -0.115   1.8288  -1.1854   2.6062
 2CL  C7   C   CH2   0  -0.692   4.0545  -2.3545   2.6790
 2CL  C8   C   C     0   0.560   3.7092  -3.7661   3.0886
 2CL  CL1  CL  CL    0  -0.115   4.2385  -2.2033  -0.3938
 2CL  CL2  CL  CL    0  -0.110   1.7338  -1.3649   4.3275
 2CL  O1   O   O     0  -0.428   2.7423  -4.3743   2.7111
 2CL  O2   O   OH1   0  -0.588   4.6237  -4.2646   3.9085
 2CL  H3   H   HCR6  0   0.287   1.9386  -0.8317  -1.2113
 2CL  H4   H   HCR6  0   0.281   0.0245   0.0800   0.0589
 2CL  H5   H   HCR6  0   0.288  -0.0539  -0.1618   2.5194
 2CL  H71  H   HCH2  0   0.313   4.3254  -1.7782   3.5660
 2CL  H72  H   HCH2  0   0.318   4.9631  -2.3962   2.0749
 2CL  HO2  H   HOH1  0   0.484   4.3995  -5.1777   4.1434

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
 2CL  C1  C2   aromatic  1.394  0.020  1.394
 2CL  C1  C6   aromatic  1.395  0.020  1.395
 2CL  C1  C7   single    1.495  0.020  1.495
 2CL  C2  C3   aromatic  1.387  0.020  1.387
 2CL  C2  CL1  single    1.734  0.020  1.734
 2CL  C3  C4   aromatic  1.384  0.020  1.384
 2CL  C3  H3   single    0.930  0.020  1.080
 2CL  C4  C5   aromatic  1.385  0.020  1.385
 2CL  C4  H4   single    0.930  0.020  1.080
 2CL  C5  C6   aromatic  1.384  0.020  1.384
 2CL  C5  H5   single    0.930  0.020  1.080
 2CL  C6  CL2  single    1.733  0.020  1.733
 2CL  C7  C8   single    1.510  0.020  1.510
 2CL  C7  H71  single    0.970  0.020  1.090
 2CL  C7  H72  single    0.970  0.020  1.090
 2CL  C8  O1   double    1.203  0.020  1.203
 2CL  C8  O2   single    1.326  0.020  1.326
 2CL  O2  HO2  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
 2CL  C7   C1  C6   120.93  3.000
 2CL  C7   C1  C2   122.94  3.000
 2CL  C6   C1  C2   116.12  3.000
 2CL  CL1  C2  C3   117.59  3.000
 2CL  CL1  C2  C1   119.91  3.000
 2CL  C3   C2  C1   122.49  3.000
 2CL  H3   C3  C4   120.52  3.000
 2CL  H3   C3  C2   120.23  3.000
 2CL  C4   C3  C2   119.25  3.000
 2CL  H4   C4  C5   119.82  3.000
 2CL  H4   C4  C3   119.87  3.000
 2CL  C5   C4  C3   120.31  3.000
 2CL  H5   C5  C6   120.41  3.000
 2CL  H5   C5  C4   120.62  3.000
 2CL  C6   C5  C4   118.97  3.000
 2CL  CL2  C6  C5   118.14  3.000
 2CL  CL2  C6  C1   119.02  3.000
 2CL  C5   C6  C1   122.84  3.000
 2CL  H72  C7  H71  105.26  3.000
 2CL  H72  C7  C8   107.74  3.000
 2CL  H71  C7  C8   109.25  3.000
 2CL  H72  C7  C1   111.21  3.000
 2CL  H71  C7  C1   110.99  3.000
 2CL  C8   C7  C1   112.11  3.000
 2CL  O2   C8  O1   123.95  3.000
 2CL  O2   C8  C7   111.20  3.000
 2CL  O1   C8  C7   124.84  3.000
 2CL  HO2  O2  C8   110.16  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
 2CL  CONST_01  C4   C3  C2  C1     0.00   0.0  0
 2CL  CONST_02  C4   C5  C6  C1     0.00   0.0  0
 2CL  CONST_03  C5   C6  C1  C2     0.00   0.0  0
 2CL  CONST_04  C5   C4  C3  C2     0.00   0.0  0
 2CL  CONST_05  C6   C1  C2  C3     0.00   0.0  0
 2CL  CONST_06  C6   C5  C4  C3     0.00   0.0  0
 2CL  CONST_07  CL2  C6  C1  C2   180.00   0.0  0
 2CL  CONST_08  C7   C1  C2  C3   180.00   0.0  0
 2CL  CONST_09  CL1  C2  C3  C4   180.00   0.0  0
 2CL  CONST_10  CL2  C6  C5  C4   180.00   0.0  0
 2CL  CONST_11  C7   C1  C6  C5   180.00   0.0  0
 2CL  CONST_12  CL1  C2  C1  C6   180.00   0.0  0
 2CL  CONST_13  H3   C3  C2  C1   180.00   0.0  0
 2CL  CONST_14  H5   C5  C6  C1   180.00   0.0  0
 2CL  CONST_15  H4   C4  C3  C2   180.00   0.0  0
 2CL  CONST_16  HO2  O2  C8  C7   180.00   0.0  0
 2CL  Var_01    C8   C7  C1  C2  -101.69  30.0  2
 2CL  Var_02    O1   C8  C7  C1     9.97  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
 2CL  plan-1  C1   0.020
 2CL  plan-1  C2   0.020
 2CL  plan-1  C3   0.020
 2CL  plan-1  C4   0.020
 2CL  plan-1  C5   0.020
 2CL  plan-1  C6   0.020
 2CL  plan-1  C7   0.020
 2CL  plan-1  CL1  0.020
 2CL  plan-1  CL2  0.020
 2CL  plan-1  H3   0.020
 2CL  plan-1  H4   0.020
 2CL  plan-1  H5   0.020
 2CL  plan-2  C7   0.020
 2CL  plan-2  C8   0.020
 2CL  plan-2  O1   0.020
 2CL  plan-2  O2   0.020
 2CL  plan-2  HO2  0.020

