# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  2 08:50:07 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 2,4-dioxo-4-phenylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)CC(=O)c1ccccc1
#
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
 XI7  XI7  '2,4-dioxo-4-phenylbutanoic acid'  ligand  22  14  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XI7
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
 XI7  O8    O  O     0  -0.322   2.8433   0.1160  -1.8335
 XI7  C9    C  C     0   0.326   2.2279   0.3000  -0.8205
 XI7  C10   C  C     0   0.473   2.8864   0.0489   0.5417
 XI7  O11   O  OH1   0  -0.569   4.0167  -0.6072   0.4203
 XI7  O10   O  O     0  -0.404   2.4022   0.4445   1.5679
 XI7  C8    C  CH2   0  -0.713   0.8146   0.8066  -0.7635
 XI7  C7    C  C     0   0.375  -0.0891  -0.2863  -0.2356
 XI7  C1    C  CR6   0  -0.004  -1.5271   0.0115  -0.0483
 XI7  C6    C  CR16  0  -0.257  -2.3640  -0.9843   0.4605
 XI7  C5    C  CR16  0  -0.240  -3.7139  -0.7369   0.6390
 XI7  C4    C  CR16  0  -0.243  -4.2437   0.5059   0.3094
 XI7  C3    C  CR16  0  -0.236  -3.4194   1.5006  -0.1984
 XI7  C2    C  CR16  0  -0.287  -2.0662   1.2555  -0.3757
 XI7  O14   O  O     0  -0.389   0.3756  -1.3825  -0.0002
 XI7  H81C  H  HCH2  0   0.322   0.7541   1.6941  -0.1276
 XI7  H82C  H  HCH2  0   0.328   0.4934   1.1006  -1.7651
 XI7  H11   H  HOH1  0   0.495   4.4271  -0.7421   1.2889
 XI7  H6    H  HCR6  0   0.267  -1.9571  -1.9528   0.7186
 XI7  H2    H  HCR6  0   0.271  -1.4428   2.0445  -0.7752
 XI7  H5    H  HCR6  0   0.267  -4.3557  -1.5131   1.0342
 XI7  H4    H  HCR6  0   0.270  -5.2996   0.6977   0.4485
 XI7  H3    H  HCR6  0   0.270  -3.8287   2.4674  -0.4586

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
 XI7  O8   C9    double    1.199  0.020  1.199
 XI7  C9   C10   single    1.534  0.020  1.534
 XI7  C9   C8    single    1.502  0.020  1.502
 XI7  C10  O11   single    1.313  0.020  1.313
 XI7  C10  O10   double    1.202  0.020  1.202
 XI7  C8   C7    single    1.513  0.020  1.513
 XI7  C7   C1    single    1.480  0.020  1.480
 XI7  C7   O14   double    1.214  0.020  1.214
 XI7  C1   C6    aromatic  1.397  0.020  1.397
 XI7  C1   C2    aromatic  1.395  0.020  1.395
 XI7  C6   C5    aromatic  1.384  0.020  1.384
 XI7  C5   C4    aromatic  1.391  0.020  1.391
 XI7  C4   C3    aromatic  1.388  0.020  1.388
 XI7  C3   C2    aromatic  1.387  0.020  1.387
 XI7  C8   H81C  single    0.970  0.020  1.090
 XI7  C8   H82C  single    0.970  0.020  1.090
 XI7  O11  H11   single    0.850  0.020  0.980
 XI7  C6   H6    single    0.930  0.020  1.080
 XI7  C2   H2    single    0.930  0.020  1.080
 XI7  C5   H5    single    0.930  0.020  1.080
 XI7  C4   H4    single    0.930  0.020  1.080
 XI7  C3   H3    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
 XI7  C8    C9   C10   115.18  3.000
 XI7  C8    C9   O8    124.50  3.000
 XI7  C10   C9   O8    120.31  3.000
 XI7  O10   C10  O11   126.20  3.000
 XI7  O10   C10  C9    122.11  3.000
 XI7  O11   C10  C9    111.68  3.000
 XI7  H11   O11  C10   110.55  3.000
 XI7  H82C  C8   H81C  107.37  3.000
 XI7  H82C  C8   C7    109.80  3.000
 XI7  H81C  C8   C7    110.51  3.000
 XI7  H82C  C8   C9    109.43  3.000
 XI7  H81C  C8   C9    110.35  3.000
 XI7  C7    C8   C9    109.36  3.000
 XI7  O14   C7   C1    121.94  3.000
 XI7  O14   C7   C8    119.43  3.000
 XI7  C1    C7   C8    118.61  3.000
 XI7  C2    C1   C6    119.33  3.000
 XI7  C2    C1   C7    121.68  3.000
 XI7  C6    C1   C7    118.99  3.000
 XI7  H6    C6   C5    119.75  3.000
 XI7  H6    C6   C1    119.98  3.000
 XI7  C5    C6   C1    120.26  3.000
 XI7  H5    C5   C4    120.11  3.000
 XI7  H5    C5   C6    119.83  3.000
 XI7  C4    C5   C6    120.05  3.000
 XI7  H4    C4   C3    119.96  3.000
 XI7  H4    C4   C5    119.98  3.000
 XI7  C3    C4   C5    120.06  3.000
 XI7  H3    C3   C2    119.77  3.000
 XI7  H3    C3   C4    120.25  3.000
 XI7  C2    C3   C4    119.98  3.000
 XI7  H2    C2   C3    118.72  3.000
 XI7  H2    C2   C1    120.96  3.000
 XI7  C3    C2   C1    120.32  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
 XI7  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 XI7  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 XI7  CONST_03  C3   C2   C1   C6     0.00   0.0  0
 XI7  CONST_04  C3   C4   C5   C6     0.00   0.0  0
 XI7  CONST_05  C2   C1   C6   C5     0.00   0.0  0
 XI7  CONST_06  C2   C3   C4   C5     0.00   0.0  0
 XI7  CONST_07  C5   C6   C1   C7   180.00   0.0  0
 XI7  CONST_08  C3   C2   C1   C7   180.00   0.0  0
 XI7  CONST_09  H5   C5   C6   C1   180.00   0.0  0
 XI7  CONST_10  H3   C3   C2   C1   180.00   0.0  0
 XI7  CONST_11  H2   C2   C1   C6   180.00   0.0  0
 XI7  CONST_12  H4   C4   C5   C6   180.00   0.0  0
 XI7  CONST_13  H6   C6   C5   C4   180.00   0.0  0
 XI7  CONST_14  H11  O11  C10  C9   180.00   0.0  0
 XI7  Var_01    C6   C1   C7   C8  -178.90  30.0  2
 XI7  Var_02    C1   C7   C8   C9   177.78  30.0  3
 XI7  Var_03    O11  C10  C9   O8   -12.56  30.0  2
 XI7  Var_04    C7   C8   C9   O8   112.90  30.0  3

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
 XI7  plan-1  C7   0.020
 XI7  plan-1  C1   0.020
 XI7  plan-1  C6   0.020
 XI7  plan-1  C5   0.020
 XI7  plan-1  C4   0.020
 XI7  plan-1  C3   0.020
 XI7  plan-1  C2   0.020
 XI7  plan-1  H6   0.020
 XI7  plan-1  H2   0.020
 XI7  plan-1  H5   0.020
 XI7  plan-1  H4   0.020
 XI7  plan-1  H3   0.020
 XI7  plan-2  O8   0.020
 XI7  plan-2  C9   0.020
 XI7  plan-2  C10  0.020
 XI7  plan-2  C8   0.020
 XI7  plan-3  C8   0.020
 XI7  plan-3  C7   0.020
 XI7  plan-3  C1   0.020
 XI7  plan-3  O14  0.020
 XI7  plan-4  C9   0.020
 XI7  plan-4  C10  0.020
 XI7  plan-4  O11  0.020
 XI7  plan-4  O10  0.020
 XI7  plan-4  H11  0.020

