# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 08:20:21 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  21  14  .  2021-08-24  2021-08-24  
;
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  -0.378   2.2449  -1.1550   1.1213
 XI7  C9    C  C      0   0.249   2.1634  -0.2254   0.3579
 XI7  C10   C  C      0   0.347   3.4390   0.4566  -0.2151
 XI7  O11   O  OC    -1  -0.579   4.5039  -0.1298   0.0150
 XI7  O10   O  O      0  -0.573   3.2446   1.5191  -0.8298
 XI7  C8    C  CH2    0  -0.712   0.8280   0.3777  -0.0170
 XI7  C7    C  C      0   0.388  -0.2891  -0.6224  -0.1850
 XI7  C1    C  C      0  -0.015  -1.6941  -0.1388  -0.0660
 XI7  C6    C  C1     0  -0.261  -2.7318  -1.0723  -0.1208
 XI7  C5    C  C1     0  -0.241  -4.0508  -0.6633  -0.0282
 XI7  C4    C  C1     0  -0.247  -4.3536   0.6869   0.1094
 XI7  C3    C  C1     0  -0.237  -3.3307   1.6235   0.1563
 XI7  C2    C  C1     0  -0.290  -2.0079   1.2132   0.0727
 XI7  O14   O  O      0  -0.389  -0.0610  -1.7800  -0.4606
 XI7  H81C  H  HCH2   0   0.300   0.5875   1.1144   0.7566
 XI7  H82C  H  HCH2   0   0.312   0.9089   0.9591  -0.9388
 XI7  H6    H  H      0   0.262  -2.5041  -2.1241  -0.2318
 XI7  H2    H  H      0   0.268  -1.2292   1.9629   0.1056
 XI7  H5    H  H      0   0.264  -4.8456  -1.3963  -0.0651
 XI7  H4    H  H      0   0.267  -5.3853   1.0064   0.1794
 XI7  H3    H  H      0   0.266  -3.5601   2.6758   0.2586

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    1.206  0.020  1.206
 XI7  C9   C10   single    1.556  0.020  1.556
 XI7  C9   C8    single    1.512  0.020  1.512
 XI7  C10  O11   deloc     1.237  0.020  1.237
 XI7  C10  O10   deloc     1.243  0.020  1.243
 XI7  C8   C7    single    1.509  0.020  1.509
 XI7  C7   C1    single    1.491  0.020  1.491
 XI7  C7   O14   double    1.212  0.020  1.212
 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  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   117.25  3.000
 XI7  C8    C9   O8    121.61  3.000
 XI7  C10   C9   O8    121.05  3.000
 XI7  O10   C10  O11   129.18  3.000
 XI7  O10   C10  C9    115.38  3.000
 XI7  O11   C10  C9    115.43  3.000
 XI7  H82C  C8   H81C  104.73  3.000
 XI7  H82C  C8   C7    108.27  3.000
 XI7  H81C  C8   C7    111.22  3.000
 XI7  H82C  C8   C9    110.85  3.000
 XI7  H81C  C8   C9    106.69  3.000
 XI7  C7    C8   C9    114.65  3.000
 XI7  O14   C7   C1    120.37  3.000
 XI7  O14   C7   C8    121.28  3.000
 XI7  C1    C7   C8    118.29  3.000
 XI7  C2    C1   C6    118.98  3.000
 XI7  C2    C1   C7    122.31  3.000
 XI7  C6    C1   C7    118.70  3.000
 XI7  H6    C6   C5    119.66  3.000
 XI7  H6    C6   C1    119.83  3.000
 XI7  C5    C6   C1    120.52  3.000
 XI7  H5    C5   C4    120.08  3.000
 XI7  H5    C5   C6    119.84  3.000
 XI7  C4    C5   C6    120.07  3.000
 XI7  H4    C4   C3    120.08  3.000
 XI7  H4    C4   C5    120.04  3.000
 XI7  C3    C4   C5    119.88  3.000
 XI7  H3    C3   C2    119.70  3.000
 XI7  H3    C3   C4    120.23  3.000
 XI7  C2    C3   C4    120.07  3.000
 XI7  H2    C2   C3    118.66  3.000
 XI7  H2    C2   C1    120.86  3.000
 XI7  C3    C2   C1    120.47  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  Var_01    C6   C1   C7  C8  -175.30  30.0  2
 XI7  Var_02    C1   C7   C8  C9   158.40  30.0  3
 XI7  Var_03    O11  C10  C9  O8     9.62  30.0  2
 XI7  Var_04    C7   C8   C9  O8   -38.11  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

