# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 20:22:02 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 4-(2-methylphenyl)-2,4-dioxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1C(=O)CC(=O)C(O)=O
#
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
 040  040  '4-(2-methylphenyl)-2,4-dioxobutanoic acid'  ligand  25  15  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_040
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
 040  C01   C  CH3   0  -0.722   2.4114   2.2842   0.1387
 040  C02   C  CR6   0   0.109   2.5763   0.7931   0.0594
 040  C03   C  CR6   0  -0.063   1.5300  -0.0990  -0.2449
 040  C04   C  C     0   0.384   0.1679   0.3846  -0.5842
 040  O05   O  O     0  -0.378  -0.0263   1.4652  -1.0922
 040  C06   C  CH2   0  -0.717  -1.0093  -0.5348  -0.3179
 040  C07   C  C     0   0.303  -2.1912   0.1846   0.2665
 040  C08   C  C     0   0.487  -3.5314  -0.5571   0.1275
 040  O09   O  O     0  -0.400  -3.6320  -1.6035  -0.4546
 040  O10   O  OH1   0  -0.568  -4.5054   0.0949   0.7176
 040  O11   O  O     0  -0.324  -2.1440   1.2307   0.8491
 040  C12   C  CR16  0  -0.277   1.7780  -1.4735  -0.2808
 040  C13   C  CR16  0  -0.257   3.0411  -1.9843  -0.0372
 040  C14   C  CR16  0  -0.231   4.0715  -1.1123   0.2782
 040  C15   C  CR16  0  -0.297   3.8309   0.2529   0.3318
 040  H01   H  HCH3  0   0.252   2.2714   2.7277  -0.8462
 040  H01A  H  HCH3  0   0.245   1.5535   2.5748   0.7448
 040  H01B  H  HCH3  0   0.243   3.2998   2.7328   0.5808
 040  H06   H  HCH2  0   0.332  -1.2927  -1.0283  -1.2520
 040  H06A  H  HCH2  0   0.323  -0.7664  -1.3447   0.3766
 040  HO10  H  HOH1  0   0.496  -5.3426  -0.3858   0.6222
 040  H12   H  HCR6  0   0.273   0.9809  -2.1639  -0.5250
 040  H13   H  HCR6  0   0.264   3.2143  -3.0508  -0.0865
 040  H14   H  HCR6  0   0.266   5.0632  -1.4914   0.4887
 040  H15   H  HCR6  0   0.258   4.6423   0.9216   0.5916

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
 040  C01  C02   single    1.502  0.020  1.502
 040  C01  H01   single    0.970  0.020  1.090
 040  C01  H01A  single    0.970  0.020  1.090
 040  C01  H01B  single    0.970  0.020  1.090
 040  C02  C15   aromatic  1.393  0.020  1.393
 040  C02  C03   aromatic  1.408  0.020  1.408
 040  C04  C03   single    1.485  0.020  1.485
 040  C03  C12   aromatic  1.397  0.020  1.397
 040  O05  C04   double    1.210  0.020  1.210
 040  C04  C06   single    1.517  0.020  1.517
 040  C07  C06   single    1.502  0.020  1.502
 040  C06  H06   single    0.970  0.020  1.090
 040  C06  H06A  single    0.970  0.020  1.090
 040  O11  C07   double    1.198  0.020  1.198
 040  C07  C08   single    1.538  0.020  1.538
 040  O09  C08   double    1.202  0.020  1.202
 040  C08  O10   single    1.312  0.020  1.312
 040  O10  HO10  single    0.850  0.020  0.980
 040  C12  C13   aromatic  1.384  0.020  1.384
 040  C12  H12   single    0.930  0.020  1.080
 040  C14  C13   aromatic  1.386  0.020  1.386
 040  C13  H13   single    0.930  0.020  1.080
 040  C15  C14   aromatic  1.387  0.020  1.387
 040  C14  H14   single    0.930  0.020  1.080
 040  C15  H15   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
 040  H01B  C01  H01A  107.85  3.000
 040  H01B  C01  H01   107.71  3.000
 040  H01A  C01  H01   107.05  3.000
 040  H01B  C01  C02   109.92  3.000
 040  H01A  C01  C02   112.36  3.000
 040  H01   C01  C02   111.74  3.000
 040  C15   C02  C03   117.76  3.000
 040  C03   C02  C01   123.96  3.000
 040  C15   C02  C01   118.26  3.000
 040  C12   C03  C04   118.52  3.000
 040  C12   C03  C02   119.79  3.000
 040  C04   C03  C02   121.65  3.000
 040  C06   C04  O05   119.37  3.000
 040  C06   C04  C03   118.31  3.000
 040  O05   C04  C03   122.29  3.000
 040  H06A  C06  H06   105.41  3.000
 040  H06A  C06  C07   106.39  3.000
 040  H06   C06  C07   110.15  3.000
 040  H06A  C06  C04   112.81  3.000
 040  H06   C06  C04   108.94  3.000
 040  C07   C06  C04   112.86  3.000
 040  O11   C07  C08   119.95  3.000
 040  C08   C07  C06   114.81  3.000
 040  O11   C07  C06   125.19  3.000
 040  O10   C08  O09   126.05  3.000
 040  O10   C08  C07   111.50  3.000
 040  O09   C08  C07   122.45  3.000
 040  HO10  O10  C08   110.49  3.000
 040  H12   C12  C13   118.44  3.000
 040  H12   C12  C03   120.17  3.000
 040  C13   C12  C03   121.37  3.000
 040  H13   C13  C14   120.77  3.000
 040  H13   C13  C12   120.13  3.000
 040  C14   C13  C12   119.09  3.000
 040  H14   C14  C15   119.74  3.000
 040  H14   C14  C13   120.33  3.000
 040  C15   C14  C13   119.93  3.000
 040  H15   C15  C14   119.14  3.000
 040  H15   C15  C02   118.83  3.000
 040  C14   C15  C02   122.03  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
 040  CONST_01  C13   C14  C15  C02    0.00   0.0  0
 040  CONST_02  C13   C12  C03  C02    0.00   0.0  0
 040  CONST_03  C14   C15  C02  C03    0.00   0.0  0
 040  CONST_04  C14   C13  C12  C03    0.00   0.0  0
 040  CONST_05  C15   C02  C03  C12    0.00   0.0  0
 040  CONST_06  C15   C14  C13  C12    0.00   0.0  0
 040  CONST_07  C14   C15  C02  C01  180.00   0.0  0
 040  CONST_08  C12   C03  C02  C01  180.00   0.0  0
 040  CONST_09  C15   C02  C03  C04  180.00   0.0  0
 040  CONST_10  C13   C12  C03  C04  180.00   0.0  0
 040  CONST_11  H14   C14  C15  C02  180.00   0.0  0
 040  CONST_12  H12   C12  C03  C02  180.00   0.0  0
 040  CONST_13  H15   C15  C02  C03  180.00   0.0  0
 040  CONST_14  H13   C13  C12  C03  180.00   0.0  0
 040  CONST_15  HO10  O10  C08  C07  180.00   0.0  0
 040  Var_01    O05   C04  C03  C02   27.88  30.0  2
 040  Var_02    H01   C01  C02  C03  -71.86  30.0  2
 040  Var_03    C07   C06  C04  C03  138.20  30.0  3
 040  Var_04    O11   C07  C06  C04  -22.00  30.0  1
 040  Var_05    O09   C08  C07  C06   -3.07  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
 040  plan-1  C01   0.020
 040  plan-1  C02   0.020
 040  plan-1  C03   0.020
 040  plan-1  C04   0.020
 040  plan-1  C12   0.020
 040  plan-1  C13   0.020
 040  plan-1  C14   0.020
 040  plan-1  C15   0.020
 040  plan-1  H12   0.020
 040  plan-1  H13   0.020
 040  plan-1  H14   0.020
 040  plan-1  H15   0.020
 040  plan-2  C03   0.020
 040  plan-2  C04   0.020
 040  plan-2  O05   0.020
 040  plan-2  C06   0.020
 040  plan-3  C06   0.020
 040  plan-3  C07   0.020
 040  plan-3  C08   0.020
 040  plan-3  O11   0.020
 040  plan-4  C07   0.020
 040  plan-4  C08   0.020
 040  plan-4  O09   0.020
 040  plan-4  O10   0.020
 040  plan-4  HO10  0.020

