# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 21:04:57 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  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_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   0.400  -1.8405   1.4382   0.2337
 GXG  C13  C  CR16   0  -0.202  -4.0885   0.7701  -0.1378
 GXG  C15  C  CR6    0   0.429  -2.3604  -0.8548   0.0264
 GXG  C02  C  C      0   0.298   3.6173  -0.0277   0.2041
 GXG  C04  C  C      0   0.239   2.3139  -0.3771  -0.5680
 GXG  C06  C  CH2    0  -0.689   1.0950   0.5005  -0.3435
 GXG  C09  C  CR6    0  -0.196  -1.3890   0.1238   0.2211
 GXG  C12  C  CR16   0  -0.314  -3.1655   1.7840   0.0685
 GXG  C14  C  CR16   0  -0.376  -3.6943  -0.5591  -0.1656
 GXG  F11  F  F      0  -0.358  -0.9485   2.4128   0.4430
 GXG  F16  F  F      0  -0.362  -1.9793  -2.1326  -0.0195
 GXG  O01  O  OC    -1  -0.651   4.5162  -0.8746   0.1352
 GXG  O03  O  O      0  -0.515   3.6102   1.0651   0.7955
 GXG  O05  O  O      0  -0.345   2.2663  -1.3103  -1.3294
 GXG  O08  O  O      0  -0.408   0.3340  -1.1479   1.1849
 GXG  H1   H  HCR6   0   0.289  -5.1312   1.0190  -0.2779
 GXG  H2   H  HCH2   0   0.341   1.3741   1.3901   0.2229
 GXG  H3   H  HCH2   0   0.352   0.6970   0.8337  -1.3046
 GXG  H4   H  HCR6   0   0.300  -3.4661   2.8222   0.1015
 GXG  H5   H  HCR6   0   0.308  -4.4086  -1.3533  -0.3342
 GXG  C07  C  C      0   0.457   0.0443  -0.2506   0.4301

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    1.208  0.020  1.208
 GXG  F16  C15  single    1.334  0.020  1.334
 GXG  O05  C04  double    1.205  0.020  1.205
 GXG  C15  C14  aromatic  1.380  0.020  1.380
 GXG  C15  C09  aromatic  1.393  0.020  1.393
 GXG  C07  C09  single    1.496  0.020  1.496
 GXG  C07  C06  single    1.505  0.020  1.505
 GXG  C14  C13  aromatic  1.387  0.020  1.387
 GXG  C09  C10  aromatic  1.390  0.020  1.390
 GXG  C04  C06  single    1.519  0.020  1.519
 GXG  C04  C02  single    1.555  0.020  1.555
 GXG  C13  C12  aromatic  1.387  0.020  1.387
 GXG  C10  C12  aromatic  1.379  0.020  1.379
 GXG  C10  F11  single    1.338  0.020  1.338
 GXG  O03  C02  deloc     1.243  0.020  1.243
 GXG  C02  O01  deloc     1.237  0.020  1.237
 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

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  118.46  3.000
 GXG  F11  C10  C09  118.29  3.000
 GXG  C12  C10  C09  123.24  3.000
 GXG  H1   C13  C14  119.49  3.000
 GXG  H1   C13  C12  119.54  3.000
 GXG  C14  C13  C12  120.98  3.000
 GXG  F16  C15  C14  118.47  3.000
 GXG  C14  C15  C09  122.91  3.000
 GXG  F16  C15  C09  118.59  3.000
 GXG  O03  C02  O01  129.25  3.000
 GXG  O01  C02  C04  115.33  3.000
 GXG  O03  C02  C04  115.42  3.000
 GXG  O05  C04  C06  120.60  3.000
 GXG  C06  C04  C02  118.01  3.000
 GXG  O05  C04  C02  121.39  3.000
 GXG  H3   C06  H2   107.53  3.000
 GXG  H3   C06  C07  110.49  3.000
 GXG  H2   C06  C07  108.58  3.000
 GXG  H3   C06  C04  109.79  3.000
 GXG  H2   C06  C04  110.04  3.000
 GXG  C07  C06  C04  110.36  3.000
 GXG  C07  C09  C15  120.80  3.000
 GXG  C07  C09  C10  123.13  3.000
 GXG  C15  C09  C10  116.06  3.000
 GXG  H4   C12  C13  121.43  3.000
 GXG  H4   C12  C10  120.27  3.000
 GXG  C13  C12  C10  118.29  3.000
 GXG  H5   C14  C15  120.20  3.000
 GXG  H5   C14  C13  121.28  3.000
 GXG  C15  C14  C13  118.52  3.000
 GXG  O08  C07  C09  120.20  3.000
 GXG  C09  C07  C06  118.17  3.000
 GXG  O08  C07  C06  121.62  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  Var_01    O08  C07  C09  C10   133.68  30.0  2
 GXG  Var_02    C09  C07  C06  C04  -151.84  30.0  1
 GXG  Var_03    C07  C06  C04  C02  -109.68  30.0  3
 GXG  Var_04    O03  C02  C04  C06   -10.23  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

