# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 02:02:20 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: (2R,3R)-oxirane-2,3-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1O[C@H]1C(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
 EPO  EPO  '(2R,3R)-oxirane-2,3-dicarboxylic acid'  ligand  13  9  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EPO
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
 EPO  O1   O  O     0  -0.425  -2.3790   0.3052  -1.0560
 EPO  C1   C  C     0   0.542  -1.9130  -0.1983  -0.0696
 EPO  C2   C  CH1   0  -0.122  -0.5575   0.1380   0.4754
 EPO  O2   O  O2    0  -0.432  -0.0061   1.3353   0.0055
 EPO  C3   C  CH1   0  -0.121   0.5667   0.1534  -0.4769
 EPO  C4   C  C     0   0.541   1.9279  -0.1648   0.0647
 EPO  O3   O  O     0  -0.425   2.3880   0.3410   1.0528
 EPO  O4   O  OH1   0  -0.582  -2.4967  -1.1238   0.6681
 EPO  H2   H  HCH1  0   0.311  -0.3696  -0.1084   1.5178
 EPO  HO2  H  HCH1  0   0.311   0.3832  -0.0860  -1.5217
 EPO  O5   O  OH1   0  -0.582   2.5242  -1.0780  -0.6782
 EPO  H3   H  HOH1  0   0.493  -3.3609  -1.3627   0.2984
 EPO  H4   H  HOH1  0   0.493   3.3923  -1.3060  -0.3107

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
 EPO  O1  C1   double  1.202  0.020  1.202
 EPO  C1  C2   single  1.499  0.020  1.499
 EPO  C1  O4   single  1.320  0.020  1.320
 EPO  C2  O2   single  1.400  0.020  1.400
 EPO  C2  C3   single  1.473  0.020  1.473
 EPO  C2  H2   single  0.970  0.020  1.090
 EPO  C3  C4   single  1.499  0.020  1.499
 EPO  C3  HO2  single  0.970  0.020  1.090
 EPO  C3  O2   single  1.399  0.020  1.399
 EPO  C4  O3   double  1.202  0.020  1.202
 EPO  C4  O5   single  1.320  0.020  1.320
 EPO  O4  H3   single  0.850  0.020  0.980
 EPO  O5  H4   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
 EPO  O4   C1  C2  110.73  3.000
 EPO  O4   C1  O1  125.54  3.000
 EPO  C2   C1  O1  123.72  3.000
 EPO  H2   C2  C3  119.34  3.000
 EPO  H2   C2  O2  116.59  3.000
 EPO  C3   C2  O2   58.22  3.000
 EPO  H2   C2  C1  116.99  3.000
 EPO  C3   C2  C1  117.21  3.000
 EPO  O2   C2  C1  115.22  3.000
 EPO  C3   O2  C2   63.54  3.000
 EPO  HO2  C3  C4  116.97  3.000
 EPO  HO2  C3  O2  116.62  3.000
 EPO  C4   C3  O2  115.24  3.000
 EPO  O2   C3  C2   58.24  3.000
 EPO  HO2  C3  C2  119.33  3.000
 EPO  C4   C3  C2  117.20  3.000
 EPO  O5   C4  O3  125.54  3.000
 EPO  O5   C4  C3  110.72  3.000
 EPO  O3   C4  C3  123.73  3.000
 EPO  H3   O4  C1  110.72  3.000
 EPO  H4   O5  C4  110.72  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
 EPO  CONST_01  H3  O4  C1  C2   180.00   0.0  0
 EPO  CONST_02  H4  O5  C4  C3   180.00   0.0  0
 EPO  Var_01    C4  C3  O2  C2  -107.61  30.0  1
 EPO  Var_02    O2  C2  C1  O1    17.42  30.0  3
 EPO  Var_03    O3  C4  C3  C2   -48.64  30.0  3

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
 EPO  chir_01  C2  C1  O2  C3  both
 EPO  chir_02  C3  O2  C2  C4  both

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
 EPO  plan-1  O1  0.020
 EPO  plan-1  C1  0.020
 EPO  plan-1  C2  0.020
 EPO  plan-1  O4  0.020
 EPO  plan-1  H3  0.020
 EPO  plan-2  C3  0.020
 EPO  plan-2  C4  0.020
 EPO  plan-2  O3  0.020
 EPO  plan-2  O5  0.020
 EPO  plan-2  H4  0.020

