# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:51:41 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (3R)-4-ethoxy-3-hydroxy-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)[C@H](O)CC(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
 0A6  0A6  '(3R)-4-ethoxy-3-hydroxy-4-oxobutanoic acid'  ligand  21  11  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0A6
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
 0A6  O01   O  O     0  -0.441  -1.5299  -1.7245   0.7538
 0A6  C02   C  C     0   0.562  -1.1013  -0.7863   0.1325
 0A6  C03   C  CH1   0  -0.075   0.3501  -0.6588  -0.3127
 0A6  O04   O  OH1   0  -0.647   1.0367  -1.8602  -0.1392
 0A6  C05   C  CH2   0  -0.615   1.0169   0.5021   0.4243
 0A6  C06   C  C     0   0.561   2.4165   0.7479  -0.0756
 0A6  O07   O  O     0  -0.441   2.7930   0.5197  -1.1972
 0A6  C08   C  CH2   0  -0.181  -3.2025   0.3090   0.1399
 0A6  C09   C  CH3   0  -0.690  -3.7643   1.6211  -0.3480
 0A6  O10   O  O2    0  -0.452  -1.8137   0.2606  -0.2368
 0A6  OXT   O  OH1   0  -0.589   3.1863   1.2900   0.8583
 0A6  H03   H  HCH1  0   0.285   0.3517  -0.4463  -1.3854
 0A6  H04   H  HOH1  0   0.450   0.9592  -2.1392   0.7802
 0A6  H051  H  HCH2  0   0.307   0.4545   1.4282   0.2719
 0A6  H052  H  HCH2  0   0.287   1.0247   0.3219   1.5021
 0A6  HOT   H  HOH1  0   0.481   4.0631   1.4857   0.4943
 0A6  H081  H  HCH2  0   0.240  -3.2895   0.2238   1.2245
 0A6  H082  H  HCH2  0   0.240  -3.7281  -0.5355  -0.3093
 0A6  H091  H  HCH3  0   0.238  -3.2618   2.4698   0.1155
 0A6  H092  H  HCH3  0   0.238  -3.6828   1.7150  -1.4308
 0A6  H093  H  HCH3  0   0.242  -4.8209   1.6749  -0.0878

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
 0A6  O01  C02   double  1.204  0.020  1.204
 0A6  C02  C03   single  1.524  0.020  1.524
 0A6  C02  O10   single  1.319  0.020  1.319
 0A6  C03  O04   single  1.395  0.020  1.395
 0A6  C03  C05   single  1.528  0.020  1.528
 0A6  C03  H03   single  0.970  0.020  1.090
 0A6  O04  H04   single  0.850  0.020  0.980
 0A6  C05  C06   single  1.506  0.020  1.506
 0A6  C05  H051  single  0.970  0.020  1.090
 0A6  C05  H052  single  0.970  0.020  1.090
 0A6  C06  O07   double  1.205  0.020  1.205
 0A6  C06  OXT   single  1.326  0.020  1.326
 0A6  C08  C09   single  1.508  0.020  1.508
 0A6  C08  O10   single  1.440  0.020  1.440
 0A6  C08  H081  single  0.970  0.020  1.090
 0A6  C08  H082  single  0.970  0.020  1.090
 0A6  C09  H091  single  0.970  0.020  1.090
 0A6  C09  H092  single  0.970  0.020  1.090
 0A6  C09  H093  single  0.970  0.020  1.090
 0A6  OXT  HOT   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
 0A6  O10   C02  C03   111.49  3.000
 0A6  O10   C02  O01   124.80  3.000
 0A6  C03   C02  O01   123.72  3.000
 0A6  H03   C03  C05   108.95  3.000
 0A6  H03   C03  O04   106.78  3.000
 0A6  C05   C03  O04   112.31  3.000
 0A6  H03   C03  C02   107.71  3.000
 0A6  C05   C03  C02   109.78  3.000
 0A6  O04   C03  C02   111.13  3.000
 0A6  H04   O04  C03   109.17  3.000
 0A6  H052  C05  H051  106.30  3.000
 0A6  H052  C05  C06   110.34  3.000
 0A6  H051  C05  C06   107.05  3.000
 0A6  H052  C05  C03   110.70  3.000
 0A6  H051  C05  C03   110.58  3.000
 0A6  C06   C05  C03   111.67  3.000
 0A6  OXT   C06  O07   123.48  3.000
 0A6  OXT   C06  C05   111.86  3.000
 0A6  O07   C06  C05   124.64  3.000
 0A6  H082  C08  H081  108.08  3.000
 0A6  H082  C08  O10   109.32  3.000
 0A6  H081  C08  O10   109.53  3.000
 0A6  H082  C08  C09   111.13  3.000
 0A6  H081  C08  C09   111.08  3.000
 0A6  O10   C08  C09   107.69  3.000
 0A6  H093  C09  H092  107.79  3.000
 0A6  H093  C09  H091  107.88  3.000
 0A6  H092  C09  H091  108.72  3.000
 0A6  H093  C09  C08   109.08  3.000
 0A6  H092  C09  C08   111.62  3.000
 0A6  H091  C09  C08   111.60  3.000
 0A6  C08   O10  C02   118.32  3.000
 0A6  HOT   OXT  C06   110.07  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
 0A6  CONST_01  HOT   OXT  C06  C05  180.00   0.0  0
 0A6  Var_01    C09   C08  O10  C02  177.59  30.0  1
 0A6  Var_02    O07   C06  C05  C03   29.38  30.0  3
 0A6  Var_03    H091  C09  C08  O10  -61.76  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
 0A6  chir_01  C03  C02  O04  C05  positiv

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
 0A6  plan-1  C05  0.020
 0A6  plan-1  C06  0.020
 0A6  plan-1  O07  0.020
 0A6  plan-1  OXT  0.020
 0A6  plan-1  HOT  0.020
 0A6  plan-2  O01  0.020
 0A6  plan-2  C02  0.020
 0A6  plan-2  C03  0.020
 0A6  plan-2  O10  0.020

