# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 20:32:26 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  21  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  -0.107  -1.9703  -0.6148   0.0841
 GXD  C13  C   CR16   0  -0.278  -3.5948   1.0447   0.6523
 GXD  C15  C   CR6    0  -0.090  -1.6518   1.6414  -0.5933
 GXD  C02  C   C      0   0.361   3.2378  -0.4016   1.0646
 GXD  C04  C   C      0   0.247   2.1214  -0.7770   0.0485
 GXD  C06  C   CH2    0  -0.691   1.3674   0.3973  -0.5662
 GXD  C09  C   CR6    0   0.131  -1.1880   0.3316  -0.5670
 GXD  C12  C   CR16   0  -0.191  -3.1637  -0.2715   0.6994
 GXD  C14  C   CR16   0  -0.191  -2.8440   2.0126   0.0035
 GXD  O01  O   O      0  -0.573   3.6280   0.7748   1.0043
 GXD  O03  O   OC    -1  -0.573   3.6115  -1.3205   1.8023
 GXD  O05  O   O      0  -0.366   1.8986  -1.9185  -0.2582
 GXD  O08  O   O      0  -0.342   0.0874  -0.6523  -2.2838
 GXD  CL1  CL  CL     0  -0.098  -1.4340  -2.2559   0.1597
 GXD  CL2  CL  CL     0  -0.096  -0.7127   2.8383  -1.4215
 GXD  H1   H   HCR6   0   0.286  -4.5270   1.3196   1.1259
 GXD  H2   H   HCH2   0   0.291   1.1841   1.1501   0.1993
 GXD  H3   H   HCH2   0   0.320   2.0432   0.8552  -1.2962
 GXD  H4   H   HCR6   0   0.291  -3.7494  -1.0235   1.2093
 GXD  H5   H   HCR6   0   0.291  -3.1815   3.0387  -0.0386
 GXD  C07  C   C      0   0.378   0.1037  -0.0317  -1.2523

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    1.728  0.020  1.728
 GXD  O08  C07  double    1.204  0.020  1.204
 GXD  C10  C12  aromatic  1.386  0.020  1.386
 GXD  C10  C09  aromatic  1.390  0.020  1.390
 GXD  O05  C04  double    1.203  0.020  1.203
 GXD  C12  C13  aromatic  1.386  0.020  1.386
 GXD  C07  C09  single    1.507  0.020  1.507
 GXD  C07  C06  single    1.501  0.020  1.501
 GXD  C09  C15  aromatic  1.390  0.020  1.390
 GXD  C13  C14  aromatic  1.386  0.020  1.386
 GXD  C04  C06  single    1.525  0.020  1.525
 GXD  C04  C02  single    1.556  0.020  1.556
 GXD  C15  C14  aromatic  1.384  0.020  1.384
 GXD  C15  CL2  single    1.732  0.020  1.732
 GXD  O01  C02  deloc     1.241  0.020  1.241
 GXD  C02  O03  deloc     1.236  0.020  1.236
 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

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  118.89  3.000
 GXD  C12  C10  C09  121.60  3.000
 GXD  CL1  C10  C09  119.50  3.000
 GXD  H1   C13  C14  119.63  3.000
 GXD  H1   C13  C12  119.66  3.000
 GXD  C14  C13  C12  120.71  3.000
 GXD  CL2  C15  C14  119.20  3.000
 GXD  CL2  C15  C09  118.64  3.000
 GXD  C14  C15  C09  122.15  3.000
 GXD  O03  C02  O01  129.69  3.000
 GXD  O03  C02  C04  115.30  3.000
 GXD  O01  C02  C04  115.00  3.000
 GXD  O05  C04  C06  122.44  3.000
 GXD  C06  C04  C02  115.62  3.000
 GXD  O05  C04  C02  121.91  3.000
 GXD  H3   C06  H2   106.46  3.000
 GXD  H3   C06  C07  109.54  3.000
 GXD  H2   C06  C07  112.16  3.000
 GXD  H3   C06  C04  106.60  3.000
 GXD  H2   C06  C04  109.40  3.000
 GXD  C07  C06  C04  112.37  3.000
 GXD  C07  C09  C15  120.32  3.000
 GXD  C15  C09  C10  117.57  3.000
 GXD  C07  C09  C10  122.10  3.000
 GXD  H4   C12  C13  120.55  3.000
 GXD  H4   C12  C10  120.24  3.000
 GXD  C13  C12  C10  119.21  3.000
 GXD  H5   C14  C15  120.45  3.000
 GXD  H5   C14  C13  120.80  3.000
 GXD  C15  C14  C13  118.76  3.000
 GXD  O08  C07  C09  120.17  3.000
 GXD  C09  C07  C06  116.43  3.000
 GXD  O08  C07  C06  123.40  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  Var_01    O08  C07  C09  C10    72.17  30.0  2
 GXD  Var_02    C09  C07  C06  C04   108.07  30.0  1
 GXD  Var_03    C07  C06  C04  C02  -165.56  30.0  3
 GXD  Var_04    O01  C02  C04  C06   -18.06  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

