# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 03:29:58 2022
#   Inital geometry file: a 39 line input string
#   Ligand name: (2R,3S)-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
 U9S  U9S  '(2R,3S)-oxirane-2,3-dicarboxylic acid'  ligand  11  9  .  2022-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_U9S
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
 U9S  C02  C  C      0   0.364  28.4298  -6.8520  -8.1839
 U9S  C04  C  CH1    0  -0.115  28.4698  -6.2603  -6.7785
 U9S  C05  C  CH1    0  -0.138  28.9837  -4.9193  -6.4823
 U9S  C06  C  C      0   0.372  29.5023  -4.0145  -7.5915
 U9S  O01  O  O      0  -0.615  27.4326  -6.5012  -8.8460
 U9S  O03  O  OC    -1  -0.601  29.3257  -7.6475  -8.5106
 U9S  O07  O  O      0  -0.600  30.4661  -4.4060  -8.2696
 U9S  O08  O  OC    -1  -0.609  28.8598  -2.9516  -7.7128
 U9S  O09  O  O2     0  -0.500  29.7062  -6.0886  -6.1206
 U9S  H1   H  HCH1   0   0.228  27.6600  -6.6169  -6.1358
 U9S  H2   H  HCH1   0   0.213  28.5305  -4.3906  -5.6421

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
 U9S  O01  C02  deloc   1.247  0.020  1.247
 U9S  O07  C06  deloc   1.242  0.020  1.242
 U9S  O03  C02  deloc   1.242  0.020  1.242
 U9S  C02  C04  single  1.525  0.020  1.525
 U9S  C06  O08  deloc   1.248  0.020  1.248
 U9S  C06  C05  single  1.523  0.020  1.523
 U9S  C04  C05  single  1.466  0.020  1.466
 U9S  C04  O09  single  1.411  0.020  1.411
 U9S  C05  O09  single  1.421  0.020  1.421
 U9S  C04  H1   single  0.970  0.020  1.090
 U9S  C05  H2   single  0.970  0.020  1.090

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
 U9S  O03  C02  O01  128.11  3.000
 U9S  O03  C02  C04  118.16  3.000
 U9S  O01  C02  C04  113.64  3.000
 U9S  H1   C04  O09  114.49  3.000
 U9S  H1   C04  C05  116.04  3.000
 U9S  O09  C04  C05   59.17  3.000
 U9S  H1   C04  C02  113.30  3.000
 U9S  O09  C04  C02  119.98  3.000
 U9S  C05  C04  C02  123.37  3.000
 U9S  H2   C05  O09  114.44  3.000
 U9S  H2   C05  C06  114.48  3.000
 U9S  O09  C05  C06  120.08  3.000
 U9S  H2   C05  C04  116.94  3.000
 U9S  O09  C05  C04   58.48  3.000
 U9S  C06  C05  C04  121.05  3.000
 U9S  O08  C06  O07  127.96  3.000
 U9S  O08  C06  C05  113.68  3.000
 U9S  O07  C06  C05  118.35  3.000
 U9S  C05  O09  C04   62.35  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
 U9S  Var_01  O09  C05  C04  C02  -107.68  30.0  1
 U9S  Var_02  C06  C05  O09  C04  -110.12  30.0  1
 U9S  Var_03  O07  C06  C05  C04   -60.47  30.0  2
 U9S  Var_04  O01  C02  C04  C05   -83.21  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
 U9S  chir_01  C04  C02  C05  O09  both
 U9S  chir_02  C05  O09  C04  C06  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
 U9S  plan-1  C02  0.020
 U9S  plan-1  C04  0.020
 U9S  plan-1  O01  0.020
 U9S  plan-1  O03  0.020
 U9S  plan-2  C05  0.020
 U9S  plan-2  C06  0.020
 U9S  plan-2  O07  0.020
 U9S  plan-2  O08  0.020

