# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 16:35:52 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)CC(=O)c1c(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
 GXD  GXD  '4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid'  ligand  22  16  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GXD
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
 GXD  C10  C   CR6   0  -0.096  -1.7911  -0.3202   0.3899
 GXD  C13  C   CR16  0  -0.275  -3.7504   1.0345   0.4652
 GXD  C15  C   CR6   0  -0.098  -1.9557   1.5990  -1.0084
 GXD  C02  C   C     0   0.494   3.5531  -0.4250   0.6432
 GXD  C04  C   C     0   0.301   2.3039  -0.7088  -0.2071
 GXD  C06  C   CH2   0  -0.706   1.3077   0.4171  -0.2315
 GXD  C09  C   CR6   0   0.132  -1.2227   0.4998  -0.5768
 GXD  C12  C   CR16  0  -0.189  -3.0470  -0.0725   0.9148
 GXD  C14  C   CR16  0  -0.190  -3.2110   1.8782  -0.4932
 GXD  O01  O   O     0  -0.399   3.7195   0.6242   1.2040
 GXD  O03  O   OH1   0  -0.567   4.3674  -1.4531   0.6605
 GXD  O05  O   O     0  -0.319   2.1773  -1.7609  -0.7637
 GXD  O08  O   O     0  -0.327   0.2523  -0.1816  -2.2823
 GXD  CL1  CL  CL    0  -0.095  -0.8993  -1.7035   0.9261
 GXD  CL2  CL  CL    0  -0.098  -1.2740   2.6686  -2.1832
 GXD  H1   H   HCR6  0   0.288  -4.7320   1.2433   0.8675
 GXD  H2   H   HCH2  0   0.330   0.9943   0.6402   0.7912
 GXD  H3   H   HCH2  0   0.348   1.8107   1.3283  -0.5777
 GXD  H4   H   HCR6  0   0.294  -3.4708  -0.7321   1.6590
 GXD  H5   H   HCR6  0   0.293  -3.7607   2.7428  -0.8377
 GXD  H6   H   HOH1  0   0.497   5.1481  -1.2599   1.2032
 GXD  C07  C   C     0   0.380   0.1309   0.1839  -1.1440

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
 GXD  CL1  C10  single    1.731  0.020  1.731
 GXD  O08  C07  double    1.202  0.020  1.202
 GXD  C10  C12  aromatic  1.384  0.020  1.384
 GXD  C10  C09  aromatic  1.389  0.020  1.389
 GXD  O05  C04  double    1.197  0.020  1.197
 GXD  C12  C13  aromatic  1.386  0.020  1.386
 GXD  C07  C09  single    1.501  0.020  1.501
 GXD  C07  C06  single    1.507  0.020  1.507
 GXD  C09  C15  aromatic  1.390  0.020  1.390
 GXD  C13  C14  aromatic  1.386  0.020  1.386
 GXD  C04  C06  single    1.504  0.020  1.504
 GXD  C04  C02  single    1.538  0.020  1.538
 GXD  C15  C14  aromatic  1.385  0.020  1.385
 GXD  C15  CL2  single    1.729  0.020  1.729
 GXD  O01  C02  double    1.201  0.020  1.201
 GXD  C02  O03  single    1.312  0.020  1.312
 GXD  C13  H1   single    0.930  0.020  1.080
 GXD  C06  H2   single    0.970  0.020  1.090
 GXD  C06  H3   single    0.970  0.020  1.090
 GXD  C12  H4   single    0.930  0.020  1.080
 GXD  C14  H5   single    0.930  0.020  1.080
 GXD  O03  H6   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
 GXD  CL1  C10  C12  119.55  3.000
 GXD  C12  C10  C09  121.99  3.000
 GXD  CL1  C10  C09  118.45  3.000
 GXD  H1   C13  C14  119.55  3.000
 GXD  H1   C13  C12  119.61  3.000
 GXD  C14  C13  C12  120.85  3.000
 GXD  CL2  C15  C14  119.04  3.000
 GXD  CL2  C15  C09  119.49  3.000
 GXD  C14  C15  C09  121.45  3.000
 GXD  O03  C02  O01  126.33  3.000
 GXD  O03  C02  C04  111.53  3.000
 GXD  O01  C02  C04  122.13  3.000
 GXD  O05  C04  C06  125.49  3.000
 GXD  C06  C04  C02  114.15  3.000
 GXD  O05  C04  C02  120.35  3.000
 GXD  H3   C06  H2   104.91  3.000
 GXD  H3   C06  C07  107.19  3.000
 GXD  H2   C06  C07  111.98  3.000
 GXD  H3   C06  C04  108.87  3.000
 GXD  H2   C06  C04  109.13  3.000
 GXD  C07  C06  C04  114.28  3.000
 GXD  C07  C09  C15  121.65  3.000
 GXD  C15  C09  C10  117.84  3.000
 GXD  C07  C09  C10  120.50  3.000
 GXD  H4   C12  C13  120.77  3.000
 GXD  H4   C12  C10  120.52  3.000
 GXD  C13  C12  C10  118.71  3.000
 GXD  H5   C14  C15  120.23  3.000
 GXD  H5   C14  C13  120.61  3.000
 GXD  C15  C14  C13  119.16  3.000
 GXD  H6   O03  C02  110.54  3.000
 GXD  O08  C07  C09  120.86  3.000
 GXD  C09  C07  C06  116.27  3.000
 GXD  O08  C07  C06  122.80  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
 GXD  CONST_01  C14  C13  C12  C10    0.00   0.0  0
 GXD  CONST_02  C14  C15  C09  C10    0.00   0.0  0
 GXD  CONST_03  C09  C10  C12  C13    0.00   0.0  0
 GXD  CONST_04  C09  C15  C14  C13    0.00   0.0  0
 GXD  CONST_05  C12  C10  C09  C15    0.00   0.0  0
 GXD  CONST_06  C12  C13  C14  C15    0.00   0.0  0
 GXD  CONST_07  CL2  C15  C09  C10  180.00   0.0  0
 GXD  CONST_08  CL1  C10  C12  C13  180.00   0.0  0
 GXD  CONST_09  CL2  C15  C14  C13  180.00   0.0  0
 GXD  CONST_10  CL1  C10  C09  C15  180.00   0.0  0
 GXD  CONST_11  C12  C10  C09  C07  180.00   0.0  0
 GXD  CONST_12  C14  C15  C09  C07  180.00   0.0  0
 GXD  CONST_13  H1   C13  C12  C10  180.00   0.0  0
 GXD  CONST_14  H4   C12  C10  C09  180.00   0.0  0
 GXD  CONST_15  H5   C14  C15  C09  180.00   0.0  0
 GXD  CONST_16  H6   O03  C02  C04  180.00   0.0  0
 GXD  Var_01    O08  C07  C09  C10  110.63  30.0  2
 GXD  Var_02    C09  C07  C06  C04  133.91  30.0  1
 GXD  Var_03    C07  C06  C04  C02  175.72  30.0  3
 GXD  Var_04    O01  C02  C04  C06   -1.87  30.0  2

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
 GXD  plan-1  C10  0.020
 GXD  plan-1  C13  0.020
 GXD  plan-1  C15  0.020
 GXD  plan-1  C09  0.020
 GXD  plan-1  C12  0.020
 GXD  plan-1  C14  0.020
 GXD  plan-1  CL1  0.020
 GXD  plan-1  CL2  0.020
 GXD  plan-1  H1   0.020
 GXD  plan-1  H4   0.020
 GXD  plan-1  H5   0.020
 GXD  plan-1  C07  0.020
 GXD  plan-2  C02  0.020
 GXD  plan-2  C04  0.020
 GXD  plan-2  C06  0.020
 GXD  plan-2  O05  0.020
 GXD  plan-3  C06  0.020
 GXD  plan-3  C09  0.020
 GXD  plan-3  O08  0.020
 GXD  plan-3  C07  0.020
 GXD  plan-4  C02  0.020
 GXD  plan-4  C04  0.020
 GXD  plan-4  O01  0.020
 GXD  plan-4  O03  0.020
 GXD  plan-4  H6   0.020

