# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 15:33:31 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (2S)-1-oxopropane-1,2,3-tricarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[C@H](C(O)=O)C(=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
 OXS  OXS  '(2S)-1-oxopropane-1,2,3-tricarboxylic acid'  ligand  16  13  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OXS
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
 OXS  C1   C  C      0   0.395   1.2453   0.5542   0.1797
 OXS  C2   C  CH1    0  -0.516  -0.1405  -0.1531   0.0758
 OXS  C3   C  CH2    0  -0.596  -1.0435   0.1215   1.2581
 OXS  C4   C  C      0   0.344  -0.5099  -0.4196   2.5926
 OXS  C5   C  C      0   0.289  -0.7191   0.2715  -1.2444
 OXS  C6   C  C      0   0.299  -0.1580  -0.3753  -2.5213
 OXS  O1   O  O      0  -0.505   1.3850   1.4054   1.0729
 OXS  O2   O  OC    -1  -0.750   2.0882   0.2161  -0.6748
 OXS  O3   O  O      0  -0.349   0.2978  -1.3707   2.5562
 OXS  O4   O  OC    -1  -0.816  -0.9580   0.1174   3.6297
 OXS  O5   O  O      0  -0.243  -1.6107   1.0946  -1.3318
 OXS  O6   O  O      0  -0.617  -0.1077  -1.6188  -2.4993
 OXS  O7   O  OC    -1  -0.661   0.1280   0.3914  -3.4546
 OXS  H2   H  HCH1   0   0.253   0.0693  -1.2222   0.0111
 OXS  H31  H  HCH2   0   0.220  -2.0210  -0.3494   1.0871
 OXS  H32  H  HCH2   0   0.255  -1.2457   1.1881   1.3569

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
 OXS  C1  C2   single  1.559  0.020  1.559
 OXS  C1  O1   deloc   1.242  0.020  1.242
 OXS  C1  O2   deloc   1.247  0.020  1.247
 OXS  C2  C3   single  1.513  0.020  1.513
 OXS  C2  C5   single  1.503  0.020  1.503
 OXS  C2  H2   single  0.970  0.020  1.090
 OXS  C3  C4   single  1.536  0.020  1.536
 OXS  C3  H31  single  0.970  0.020  1.090
 OXS  C3  H32  single  0.970  0.020  1.090
 OXS  C4  O3   deloc   1.248  0.020  1.248
 OXS  C4  O4   deloc   1.251  0.020  1.251
 OXS  C5  C6   single  1.537  0.020  1.537
 OXS  C5  O5   double  1.217  0.020  1.217
 OXS  C6  O6   deloc   1.245  0.020  1.245
 OXS  C6  O7   deloc   1.241  0.020  1.241

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
 OXS  O2   C1  O1   127.07  3.000
 OXS  O2   C1  C2   115.60  3.000
 OXS  O1   C1  C2   117.31  3.000
 OXS  H2   C2  C5   107.38  3.000
 OXS  H2   C2  C3   109.81  3.000
 OXS  C5   C2  C3   113.92  3.000
 OXS  H2   C2  C1   106.10  3.000
 OXS  C5   C2  C1   105.81  3.000
 OXS  C3   C2  C1   113.34  3.000
 OXS  H32  C3  H31  105.58  3.000
 OXS  H32  C3  C4   109.29  3.000
 OXS  H31  C3  C4   107.06  3.000
 OXS  H32  C3  C2   111.05  3.000
 OXS  H31  C3  C2   109.37  3.000
 OXS  C4   C3  C2   114.06  3.000
 OXS  O4   C4  O3   125.66  3.000
 OXS  O4   C4  C3   116.41  3.000
 OXS  O3   C4  C3   117.90  3.000
 OXS  O5   C5  C6   119.50  3.000
 OXS  O5   C5  C2   122.44  3.000
 OXS  C6   C5  C2   118.06  3.000
 OXS  O7   C6  O6   128.39  3.000
 OXS  O7   C6  C5   116.66  3.000
 OXS  O6   C6  C5   114.86  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
 OXS  Var_01  O3  C4  C3  C2  -23.84  30.0  3
 OXS  Var_02  O6  C6  C5  C2   50.34  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 OXS  chir_01  C2  C1  C3  C5  negativ

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
 OXS  plan-1  C2  0.020
 OXS  plan-1  C5  0.020
 OXS  plan-1  C6  0.020
 OXS  plan-1  O5  0.020
 OXS  plan-2  C1  0.020
 OXS  plan-2  C2  0.020
 OXS  plan-2  O1  0.020
 OXS  plan-2  O2  0.020
 OXS  plan-3  C3  0.020
 OXS  plan-3  C4  0.020
 OXS  plan-3  O3  0.020
 OXS  plan-3  O4  0.020
 OXS  plan-4  C5  0.020
 OXS  plan-4  C6  0.020
 OXS  plan-4  O6  0.020
 OXS  plan-4  O7  0.020

