# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 21 02:40:45 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  19  13  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.611   1.2430   0.4630   0.2935
 OXS  C2   C  CH1   0  -0.531  -0.1176  -0.1832   0.0921
 OXS  C3   C  CH2   0  -0.571  -1.0422   0.1383   1.2522
 OXS  C4   C  C     0   0.557  -0.6037  -0.5388   2.5240
 OXS  C5   C  C     0   0.322  -0.6851   0.2702  -1.2360
 OXS  C6   C  C     0   0.490  -0.2194  -0.5081  -2.4739
 OXS  O1   O  O     0  -0.412   1.6415   0.8708   1.3498
 OXS  O2   O  OH1   0  -0.589   1.9201   0.5227  -0.8414
 OXS  O3   O  O     0  -0.442   0.0364  -1.5587   2.5734
 OXS  O4   O  OH1   0  -0.590  -1.0624   0.0906   3.5965
 OXS  O5   O  O     0  -0.319  -1.4783   1.1619  -1.3476
 OXS  O6   O  O     0  -0.399   0.2316  -1.6187  -2.4012
 OXS  O7   O  OH1   0  -0.567  -0.4208   0.1793  -3.5727
 OXS  H2   H  HCH1  0   0.350   0.0581  -1.2631   0.0403
 OXS  H31  H  HCH2  0   0.320  -2.0479  -0.2340   1.0337
 OXS  H32  H  HCH2  0   0.294  -1.1387   1.2124   1.4070
 OXS  HO2  H  HOH1  0   0.496   2.7880   0.9365  -0.7096
 OXS  HO4  H  HOH1  0   0.482  -0.8206  -0.3984   4.3976
 OXS  HO7  H  HOH1  0   0.497  -0.1521  -0.3343  -4.3507

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  1.520  0.020  1.520
 OXS  C1  O1   double  1.200  0.020  1.200
 OXS  C1  O2   single  1.323  0.020  1.323
 OXS  C2  C3   single  1.518  0.020  1.518
 OXS  C2  C5   single  1.514  0.020  1.514
 OXS  C2  H2   single  0.970  0.020  1.090
 OXS  C3  C4   single  1.506  0.020  1.506
 OXS  C3  H31  single  0.970  0.020  1.090
 OXS  C3  H32  single  0.970  0.020  1.090
 OXS  C4  O3   double  1.205  0.020  1.205
 OXS  C4  O4   single  1.325  0.020  1.325
 OXS  C5  C6   single  1.535  0.020  1.535
 OXS  C5  O5   double  1.199  0.020  1.199
 OXS  C6  O6   double  1.201  0.020  1.201
 OXS  C6  O7   single  1.312  0.020  1.312
 OXS  O2  HO2  single  0.850  0.020  0.980
 OXS  O4  HO4  single  0.850  0.020  0.980
 OXS  O7  HO7  single  0.850  0.020  0.980

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   124.73  3.000
 OXS  O2   C1  C2   111.33  3.000
 OXS  O1   C1  C2   123.94  3.000
 OXS  H2   C2  C5   108.30  3.000
 OXS  H2   C2  C3   110.04  3.000
 OXS  C5   C2  C3   112.26  3.000
 OXS  H2   C2  C1   106.37  3.000
 OXS  C5   C2  C1   108.94  3.000
 OXS  C3   C2  C1   110.73  3.000
 OXS  H32  C3  H31  106.40  3.000
 OXS  H32  C3  C4   110.43  3.000
 OXS  H31  C3  C4   106.45  3.000
 OXS  H32  C3  C2   111.80  3.000
 OXS  H31  C3  C2   109.57  3.000
 OXS  C4   C3  C2   111.89  3.000
 OXS  O4   C4  O3   123.54  3.000
 OXS  O4   C4  C3   111.66  3.000
 OXS  O3   C4  C3   124.73  3.000
 OXS  O5   C5  C6   120.20  3.000
 OXS  O5   C5  C2   123.55  3.000
 OXS  C6   C5  C2   116.24  3.000
 OXS  O7   C6  O6   126.37  3.000
 OXS  O7   C6  C5   111.31  3.000
 OXS  O6   C6  C5   122.29  3.000
 OXS  HO2  O2  C1   111.13  3.000
 OXS  HO4  O4  C4   110.05  3.000
 OXS  HO7  O7  C6   110.60  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  CONST_01  HO2  O2  C1  C2  180.00   0.0  0
 OXS  CONST_02  HO4  O4  C4  C3  180.00   0.0  0
 OXS  CONST_03  HO7  O7  C6  C5  180.00   0.0  0
 OXS  Var_01    O3   C4  C3  C2  -26.25  30.0  3
 OXS  Var_02    O6   C6  C5  C2   21.19  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-2  HO2  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-3  HO4  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
 OXS  plan-4  HO7  0.020

