# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 20:30:38 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (2S)-3-cyclohexyl-2-hydroxypropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H](CC1CCCCC1)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
 4WC  4WC  '(2S)-3-cyclohexyl-2-hydroxypropanoic acid'  ligand  27  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4WC
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
 4WC  CAD   C  CH2    0  -0.410  -1.9595   0.3219  -1.3417
 4WC  CAC   C  CH2    0  -0.430  -3.3961   0.5737  -0.8953
 4WC  CAB   C  CH2    0  -0.427  -3.8417  -0.4509   0.1424
 4WC  CAG   C  CH2    0  -0.427  -2.8754  -0.4897   1.3209
 4WC  CAF   C  CH2    0  -0.425  -1.4419  -0.7426   0.8626
 4WC  CAE   C  CH1    0  -0.216  -0.9806   0.2887  -0.1675
 4WC  CAH   C  CH2    0  -0.424   0.4393   0.0276  -0.6673
 4WC  CAI   C  CH1    0  -0.093   1.5232   0.0913   0.4060
 4WC  CBM   C  C      0   0.398   2.9200  -0.1312  -0.2139
 4WC  OBO   O  OC    -1  -0.597   3.1317  -1.2028  -0.8015
 4WC  OBN   O  O      0  -0.613   3.7200   0.8222  -0.0604
 4WC  O3    O  OH1    0  -0.702   1.5092   1.3291   1.0771
 4WC  HAD1  H  HCH2   0   0.200  -1.9096  -0.6364  -1.8745
 4WC  HAD2  H  HCH2   0   0.218  -1.6511   1.0864  -2.0613
 4WC  HAC1  H  HCH2   0   0.205  -3.4721   1.5795  -0.4676
 4WC  HAC2  H  HCH2   0   0.222  -4.0668   0.5548  -1.7584
 4WC  HAE   H  HCH1   0   0.203  -0.9990   1.2761   0.3119
 4WC  HAB1  H  HCH2   0   0.222  -4.8546  -0.2279   0.4875
 4WC  HAB2  H  HCH2   0   0.205  -3.8834  -1.4416  -0.3240
 4WC  HAG1  H  HCH2   0   0.205  -2.9172   0.4663   1.8554
 4WC  HAG2  H  HCH2   0   0.222  -3.1805  -1.2559   2.0384
 4WC  HAF1  H  HCH2   0   0.228  -0.7743  -0.7434   1.7283
 4WC  HAF2  H  HCH2   0   0.199  -1.3722  -1.7447   0.4204
 4WC  HAH1  H  HCH2   0   0.207   0.4765  -0.9581  -1.1411
 4WC  HAH2  H  HCH2   0   0.209   0.6745   0.7570  -1.4521
 4WC  HAI   H  HCH1   0   0.197   1.3523  -0.7212   1.1279
 4WC  H3    H  HOH1   0   0.424   2.4033   1.6697   0.8828

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
 4WC  CAD  CAC   single  1.525  0.020  1.525
 4WC  CAD  CAE   single  1.529  0.020  1.529
 4WC  CAC  CAB   single  1.525  0.020  1.525
 4WC  CAB  CAG   single  1.525  0.020  1.525
 4WC  CAG  CAF   single  1.526  0.020  1.526
 4WC  CAF  CAE   single  1.529  0.020  1.529
 4WC  CAE  CAH   single  1.528  0.020  1.528
 4WC  CAH  CAI   single  1.527  0.020  1.527
 4WC  CAI  CBM   single  1.544  0.020  1.544
 4WC  CAI  O3    single  1.408  0.020  1.408
 4WC  CBM  OBO   deloc   1.240  0.020  1.240
 4WC  CBM  OBN   deloc   1.254  0.020  1.254
 4WC  CAD  HAD1  single  0.970  0.020  1.090
 4WC  CAD  HAD2  single  0.970  0.020  1.090
 4WC  CAC  HAC1  single  0.970  0.020  1.090
 4WC  CAC  HAC2  single  0.970  0.020  1.090
 4WC  CAE  HAE   single  0.970  0.020  1.090
 4WC  CAB  HAB1  single  0.970  0.020  1.090
 4WC  CAB  HAB2  single  0.970  0.020  1.090
 4WC  CAG  HAG1  single  0.970  0.020  1.090
 4WC  CAG  HAG2  single  0.970  0.020  1.090
 4WC  CAF  HAF1  single  0.970  0.020  1.090
 4WC  CAF  HAF2  single  0.970  0.020  1.090
 4WC  CAH  HAH1  single  0.970  0.020  1.090
 4WC  CAH  HAH2  single  0.970  0.020  1.090
 4WC  CAI  HAI   single  0.970  0.020  1.090
 4WC  O3   H3    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
 4WC  HAD2  CAD  HAD1  106.14  3.000
 4WC  HAD2  CAD  CAE   109.86  3.000
 4WC  HAD1  CAD  CAE   108.95  3.000
 4WC  HAD2  CAD  CAC   110.04  3.000
 4WC  HAD1  CAD  CAC   109.21  3.000
 4WC  CAE   CAD  CAC   112.44  3.000
 4WC  HAC2  CAC  HAC1  106.35  3.000
 4WC  HAC2  CAC  CAB   110.27  3.000
 4WC  HAC1  CAC  CAB   109.33  3.000
 4WC  HAC2  CAC  CAD   110.11  3.000
 4WC  HAC1  CAC  CAD   109.33  3.000
 4WC  CAB   CAC  CAD   111.32  3.000
 4WC  HAB2  CAB  HAB1  106.47  3.000
 4WC  HAB2  CAB  CAG   109.27  3.000
 4WC  HAB1  CAB  CAG   110.39  3.000
 4WC  HAB2  CAB  CAC   109.21  3.000
 4WC  HAB1  CAB  CAC   110.40  3.000
 4WC  CAG   CAB  CAC   110.98  3.000
 4WC  HAG2  CAG  HAG1  106.30  3.000
 4WC  HAG2  CAG  CAF   110.07  3.000
 4WC  HAG1  CAG  CAF   109.08  3.000
 4WC  HAG2  CAG  CAB   110.38  3.000
 4WC  HAG1  CAG  CAB   109.30  3.000
 4WC  CAF   CAG  CAB   111.56  3.000
 4WC  HAF2  CAF  HAF1  106.23  3.000
 4WC  HAF2  CAF  CAE   108.98  3.000
 4WC  HAF1  CAF  CAE   110.48  3.000
 4WC  HAF2  CAF  CAG   109.38  3.000
 4WC  HAF1  CAF  CAG   109.63  3.000
 4WC  CAE   CAF  CAG   111.96  3.000
 4WC  HAE   CAE  CAH   108.19  3.000
 4WC  HAE   CAE  CAF   107.91  3.000
 4WC  CAH   CAE  CAF   112.68  3.000
 4WC  HAE   CAE  CAD   107.76  3.000
 4WC  CAH   CAE  CAD   110.33  3.000
 4WC  CAF   CAE  CAD   109.81  3.000
 4WC  HAH2  CAH  HAH1  106.37  3.000
 4WC  HAH2  CAH  CAI   108.85  3.000
 4WC  HAH1  CAH  CAI   108.53  3.000
 4WC  HAH2  CAH  CAE   108.65  3.000
 4WC  HAH1  CAH  CAE   109.10  3.000
 4WC  CAI   CAH  CAE   115.01  3.000
 4WC  HAI   CAI  O3    109.57  3.000
 4WC  HAI   CAI  CBM   107.30  3.000
 4WC  O3    CAI  CBM   109.08  3.000
 4WC  HAI   CAI  CAH   108.68  3.000
 4WC  O3    CAI  CAH   111.39  3.000
 4WC  CBM   CAI  CAH   110.73  3.000
 4WC  OBN   CBM  OBO   127.30  3.000
 4WC  OBN   CBM  CAI   114.73  3.000
 4WC  OBO   CBM  CAI   117.97  3.000
 4WC  H3    O3   CAI   101.70  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
 4WC  Var_01  CAG  CAB  CAC  CAD   54.51  30.0  1
 4WC  Var_02  CAF  CAG  CAB  CAC  -54.92  30.0  1
 4WC  Var_03  CAE  CAD  CAC  CAB  -55.40  30.0  1
 4WC  Var_04  CAE  CAF  CAG  CAB   55.85  30.0  1

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
 4WC  chir_01  CAE  CAD  CAF  CAH  negativ
 4WC  chir_02  CAI  O3   CAH  CBM  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
 4WC  plan-1  CAI  0.020
 4WC  plan-1  CBM  0.020
 4WC  plan-1  OBO  0.020
 4WC  plan-1  OBN  0.020

