# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 13 10:12:59 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  20  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 PERFECT
;

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  -0.453  -1.5170  -1.7093   0.8242
 0A6  C02   C  C      0   0.560  -1.0956  -0.8052   0.1465
 0A6  C03   C  CH1    0  -0.073   0.3476  -0.6826  -0.3143
 0A6  O04   O  OH1    0  -0.656   0.9952  -1.9212  -0.2301
 0A6  C05   C  CH2    0  -0.617   1.0600   0.4059   0.4817
 0A6  C06   C  C      0   0.423   2.4807   0.7078  -0.0407
 0A6  O07   O  O      0  -0.607   2.6507   0.6426  -1.2729
 0A6  C08   C  CH2    0  -0.179  -3.2042   0.2766   0.1431
 0A6  C09   C  CH3    0  -0.690  -3.7912   1.5549  -0.4034
 0A6  O10   O  O2     0  -0.455  -1.8278   0.2178  -0.2649
 0A6  OXT   O  OC    -1  -0.614   3.3251   1.0353   0.8146
 0A6  H03   H  HCH1   0   0.258   0.3517  -0.3988  -1.3695
 0A6  H04   H  HOH1   0   0.443   1.0527  -2.1769   0.6967
 0A6  H051  H  HCH2   0   0.250   0.4826   1.3349   0.4303
 0A6  H052  H  HCH2   0   0.227   1.0927   0.1297   1.5405
 0A6  H081  H  HCH2   0   0.235  -3.2669   0.2535   1.2328
 0A6  H082  H  HCH2   0   0.235  -3.7365  -0.5950  -0.2427
 0A6  H091  H  HCH3   0   0.236  -3.2873   2.4324   0.0015
 0A6  H092  H  HCH3   0   0.236  -3.7339   1.5903  -1.4912
 0A6  H093  H  HCH3   0   0.239  -4.8425   1.6143  -0.1233

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  1.206  0.020  1.206
 0A6  C02  C03   single  1.520  0.020  1.520
 0A6  C02  O10   single  1.324  0.020  1.324
 0A6  C03  O04   single  1.400  0.020  1.400
 0A6  C03  C05   single  1.525  0.020  1.525
 0A6  C03  H03   single  0.970  0.020  1.090
 0A6  O04  H04   single  0.850  0.020  0.980
 0A6  C05  C06   single  1.543  0.020  1.543
 0A6  C05  H051  single  0.970  0.020  1.090
 0A6  C05  H052  single  0.970  0.020  1.090
 0A6  C06  O07   deloc   1.246  0.020  1.246
 0A6  C06  OXT   deloc   1.246  0.020  1.246
 0A6  C08  C09   single  1.509  0.020  1.509
 0A6  C08  O10   single  1.437  0.020  1.437
 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

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   111.64  3.000
 0A6  O10   C02  O01   124.11  3.000
 0A6  C03   C02  O01   124.24  3.000
 0A6  H03   C03  C05   108.47  3.000
 0A6  H03   C03  O04   106.63  3.000
 0A6  C05   C03  O04   112.58  3.000
 0A6  H03   C03  C02   108.50  3.000
 0A6  C05   C03  C02   110.05  3.000
 0A6  O04   C03  C02   110.46  3.000
 0A6  H04   O04  C03   108.68  3.000
 0A6  H052  C05  H051  105.97  3.000
 0A6  H052  C05  C06   110.44  3.000
 0A6  H051  C05  C06   107.67  3.000
 0A6  H052  C05  C03   109.80  3.000
 0A6  H051  C05  C03   109.56  3.000
 0A6  C06   C05  C03   113.14  3.000
 0A6  OXT   C06  O07   126.90  3.000
 0A6  OXT   C06  C05   116.30  3.000
 0A6  O07   C06  C05   116.76  3.000
 0A6  H082  C08  H081  107.93  3.000
 0A6  H082  C08  O10   109.52  3.000
 0A6  H081  C08  O10   109.73  3.000
 0A6  H082  C08  C09   111.01  3.000
 0A6  H081  C08  C09   110.92  3.000
 0A6  O10   C08  C09   107.73  3.000
 0A6  H093  C09  H092  107.79  3.000
 0A6  H093  C09  H091  107.86  3.000
 0A6  H092  C09  H091  108.68  3.000
 0A6  H093  C09  C08   109.17  3.000
 0A6  H092  C09  C08   111.62  3.000
 0A6  H091  C09  C08   111.57  3.000
 0A6  C08   O10  C02   118.25  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  Var_01  C09   C08  O10  C02  177.61  30.0  1
 0A6  Var_02  O07   C06  C05  C03   35.70  30.0  3
 0A6  Var_03  H091  C09  C08  O10  -61.96  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-2  O01  0.020
 0A6  plan-2  C02  0.020
 0A6  plan-2  C03  0.020
 0A6  plan-2  O10  0.020

