# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 18:16:40 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 4-(2,6-difluorophenyl)-2,4-dioxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)CC(=O)c1c(F)cccc1F
#
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
 GXG  GXG  '4-(2,6-difluorophenyl)-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_GXG
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
 GXG  C10  C  CR6   0   0.581  -1.6807   1.3664  -0.3949
 GXG  C13  C  CR16  0  -0.222  -3.4866   0.6275   0.9578
 GXG  C15  C  CR6   0   0.572  -2.0484  -0.9460  -0.0947
 GXG  C02  C  C     0   0.498   3.0161   0.3491   0.6566
 GXG  C04  C  C     0   0.296   1.7018  -0.2490   0.1355
 GXG  C06  C  CH2   0  -0.709   1.2227   0.3103  -1.1734
 GXG  C09  C  CR6   0  -0.427  -1.2833   0.0646  -0.6672
 GXG  C12  C  CR16  0  -0.411  -2.7668   1.6724   0.3988
 GXG  C14  C  CR16  0  -0.420  -3.1334  -0.6928   0.7180
 GXG  F11  F  F     0  -0.299  -0.9962   2.3691  -0.9597
 GXG  F16  F  F     0  -0.291  -1.6997  -2.2126  -0.3247
 GXG  O01  O  OH1   0  -0.566   3.3914  -0.2174   1.7781
 GXG  O03  O  O     0  -0.398   3.5913   1.2265   0.0722
 GXG  O05  O  O     0  -0.321   1.1378  -1.1130   0.7474
 GXG  O08  O  O     0  -0.343  -0.2559  -1.0053  -2.4899
 GXG  H1   H  HCR6  0   0.290  -4.3402   0.8441   1.5850
 GXG  H2   H  HCH2  0   0.324   1.1898   1.4002  -1.1132
 GXG  H3   H  HCH2  0   0.335   1.9586   0.0706  -1.9468
 GXG  H4   H  HCR6  0   0.294  -3.0463   2.7032   0.5671
 GXG  H5   H  HCR6  0   0.293  -3.6909  -1.5111   1.1529
 GXG  H6   H  HOH1  0   0.498   4.2227   0.1694   2.0958
 GXG  C07  C  C     0   0.427  -0.1203  -0.2681  -1.5475

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
 GXG  O08  C07  double    1.204  0.020  1.204
 GXG  F16  C15  single    1.334  0.020  1.334
 GXG  O05  C04  double    1.200  0.020  1.200
 GXG  C15  C14  aromatic  1.379  0.020  1.379
 GXG  C15  C09  aromatic  1.391  0.020  1.391
 GXG  C07  C09  single    1.496  0.020  1.496
 GXG  C07  C06  single    1.509  0.020  1.509
 GXG  C14  C13  aromatic  1.388  0.020  1.388
 GXG  C09  C10  aromatic  1.388  0.020  1.388
 GXG  C04  C06  single    1.502  0.020  1.502
 GXG  C04  C02  single    1.535  0.020  1.535
 GXG  C13  C12  aromatic  1.387  0.020  1.387
 GXG  C10  C12  aromatic  1.380  0.020  1.380
 GXG  C10  F11  single    1.339  0.020  1.339
 GXG  O03  C02  double    1.201  0.020  1.201
 GXG  C02  O01  single    1.311  0.020  1.311
 GXG  C13  H1   single    0.930  0.020  1.080
 GXG  C06  H2   single    0.970  0.020  1.090
 GXG  C06  H3   single    0.970  0.020  1.090
 GXG  C12  H4   single    0.930  0.020  1.080
 GXG  C14  H5   single    0.930  0.020  1.080
 GXG  O01  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
 GXG  F11  C10  C12  118.62  3.000
 GXG  F11  C10  C09  118.24  3.000
 GXG  C12  C10  C09  123.11  3.000
 GXG  H1   C13  C14  119.46  3.000
 GXG  H1   C13  C12  119.53  3.000
 GXG  C14  C13  C12  121.01  3.000
 GXG  F16  C15  C14  118.79  3.000
 GXG  C14  C15  C09  122.82  3.000
 GXG  F16  C15  C09  118.37  3.000
 GXG  O03  C02  O01  126.49  3.000
 GXG  O01  C02  C04  111.53  3.000
 GXG  O03  C02  C04  121.98  3.000
 GXG  O05  C04  C06  124.25  3.000
 GXG  C06  C04  C02  115.08  3.000
 GXG  O05  C04  C02  120.66  3.000
 GXG  H3   C06  H2   106.13  3.000
 GXG  H3   C06  C07  109.83  3.000
 GXG  H2   C06  C07  111.67  3.000
 GXG  H3   C06  C04  108.66  3.000
 GXG  H2   C06  C04  109.47  3.000
 GXG  C07  C06  C04  110.92  3.000
 GXG  C07  C09  C15  120.55  3.000
 GXG  C07  C09  C10  123.13  3.000
 GXG  C15  C09  C10  116.31  3.000
 GXG  H4   C12  C13  121.43  3.000
 GXG  H4   C12  C10  120.30  3.000
 GXG  C13  C12  C10  118.26  3.000
 GXG  H5   C14  C15  120.24  3.000
 GXG  H5   C14  C13  121.28  3.000
 GXG  C15  C14  C13  118.48  3.000
 GXG  H6   O01  C02  110.67  3.000
 GXG  O08  C07  C09  120.60  3.000
 GXG  C09  C07  C06  117.42  3.000
 GXG  O08  C07  C06  121.93  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
 GXG  CONST_01  C14  C15  C09  C10     0.00   0.0  0
 GXG  CONST_02  C14  C13  C12  C10     0.00   0.0  0
 GXG  CONST_03  C09  C15  C14  C13     0.00   0.0  0
 GXG  CONST_04  C09  C10  C12  C13     0.00   0.0  0
 GXG  CONST_05  C12  C13  C14  C15     0.00   0.0  0
 GXG  CONST_06  C12  C10  C09  C15     0.00   0.0  0
 GXG  CONST_07  F16  C15  C09  C10   180.00   0.0  0
 GXG  CONST_08  F16  C15  C14  C13   180.00   0.0  0
 GXG  CONST_09  F11  C10  C12  C13   180.00   0.0  0
 GXG  CONST_10  F11  C10  C09  C15   180.00   0.0  0
 GXG  CONST_11  C14  C15  C09  C07   180.00   0.0  0
 GXG  CONST_12  C12  C10  C09  C07   180.00   0.0  0
 GXG  CONST_13  H1   C13  C12  C10   180.00   0.0  0
 GXG  CONST_14  H5   C14  C15  C09   180.00   0.0  0
 GXG  CONST_15  H4   C12  C10  C09   180.00   0.0  0
 GXG  CONST_16  H6   O01  C02  C04   180.00   0.0  0
 GXG  Var_01    O08  C07  C09  C10  -125.37  30.0  2
 GXG  Var_02    C09  C07  C06  C04    65.29  30.0  1
 GXG  Var_03    C07  C06  C04  C02  -175.91  30.0  3
 GXG  Var_04    O03  C02  C04  C06     2.03  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
 GXG  plan-1  C10  0.020
 GXG  plan-1  C13  0.020
 GXG  plan-1  C15  0.020
 GXG  plan-1  C09  0.020
 GXG  plan-1  C12  0.020
 GXG  plan-1  C14  0.020
 GXG  plan-1  F11  0.020
 GXG  plan-1  F16  0.020
 GXG  plan-1  H1   0.020
 GXG  plan-1  H4   0.020
 GXG  plan-1  H5   0.020
 GXG  plan-1  C07  0.020
 GXG  plan-2  C02  0.020
 GXG  plan-2  C04  0.020
 GXG  plan-2  C06  0.020
 GXG  plan-2  O05  0.020
 GXG  plan-3  C06  0.020
 GXG  plan-3  C09  0.020
 GXG  plan-3  O08  0.020
 GXG  plan-3  C07  0.020
 GXG  plan-4  C02  0.020
 GXG  plan-4  C04  0.020
 GXG  plan-4  O01  0.020
 GXG  plan-4  O03  0.020
 GXG  plan-4  H6   0.020

