# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 17:49:21 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: trans-cyclohexane-1,4-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CC[C@H](CC1)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
 L14  L14  'trans-cyclohexane-1,4-dicarboxylic acid'  ligand  24  12  .  2021-08-13  2021-08-13  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_L14
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
 L14  OAA   O  OH1   0  -0.597  -3.5399  -0.9690   0.5967
 L14  OAC   O  O     0  -0.440  -3.4429   0.7841  -0.7723
 L14  OAD   O  O     0  -0.440   3.4616   0.8489   0.7223
 L14  CAE   C  CH2   0  -0.424  -0.7348   1.2876  -0.2049
 L14  CAF   C  CH2   0  -0.424   0.7429   1.2982   0.1687
 L14  CAG   C  CH2   0  -0.431  -0.7280  -1.2292  -0.1579
 L14  CAH   C  CH2   0  -0.430   0.7540  -1.2185   0.1968
 L14  CAI   C  C     0   0.567  -2.8950   0.0185  -0.0178
 L14  CAJ   C  C     0   0.567   2.9131   0.0422   0.0125
 L14  CAK   C  CH1   0  -0.385  -1.4291   0.0445   0.3375
 L14  CAL   C  CH1   0  -0.385   1.4455   0.0444  -0.3370
 L14  HOAA  H  HOH1  0   0.479  -4.4723  -0.9696   0.3336
 L14  HOAB  H  HOH1  0   0.479   4.4936  -0.9540  -0.2984
 L14  HAE   H  HCH2  0   0.245  -1.2134   2.1880   0.1847
 L14  HAEA  H  HCH2  0   0.226  -0.8385   1.3247  -1.2934
 L14  HAF   H  HCH2  0   0.245   1.2149   2.1900  -0.2475
 L14  HAFA  H  HCH2  0   0.226   0.8464   1.3678   1.2557
 L14  HAG   H  HCH2  0   0.233  -0.8424  -1.3090  -1.2439
 L14  HAGA  H  HCH2  0   0.255  -1.1915  -2.1161   0.2758
 L14  HAH   H  HCH2  0   0.233   0.8687  -1.2646   1.2848
 L14  HAHA  H  HCH2  0   0.255   1.2235  -2.1152  -0.2096
 L14  HAK   H  HCH1  0   0.271  -1.3616   0.0525   1.4329
 L14  HAL   H  HCH1  0   0.272   1.3760   0.0201  -1.4322
 L14  OAB   O  OH1   0  -0.597   3.5593  -0.9725  -0.5543

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
 L14  CAI  OAA   single  1.330  0.020  1.330
 L14  OAA  HOAA  single  0.850  0.020  0.980
 L14  CAJ  OAB   single  1.330  0.020  1.330
 L14  OAB  HOAB  single  0.850  0.020  0.980
 L14  OAC  CAI   double  1.206  0.020  1.206
 L14  OAD  CAJ   double  1.206  0.020  1.206
 L14  CAF  CAE   single  1.524  0.020  1.524
 L14  CAE  CAK   single  1.524  0.020  1.524
 L14  CAE  HAE   single  0.970  0.020  1.090
 L14  CAE  HAEA  single  0.970  0.020  1.090
 L14  CAF  CAL   single  1.524  0.020  1.524
 L14  CAF  HAF   single  0.970  0.020  1.090
 L14  CAF  HAFA  single  0.970  0.020  1.090
 L14  CAH  CAG   single  1.524  0.020  1.524
 L14  CAK  CAG   single  1.536  0.020  1.536
 L14  CAG  HAG   single  0.970  0.020  1.090
 L14  CAG  HAGA  single  0.970  0.020  1.090
 L14  CAL  CAH   single  1.536  0.020  1.536
 L14  CAH  HAH   single  0.970  0.020  1.090
 L14  CAH  HAHA  single  0.970  0.020  1.090
 L14  CAK  CAI   single  1.509  0.020  1.509
 L14  CAJ  CAL   single  1.509  0.020  1.509
 L14  CAK  HAK   single  0.970  0.020  1.090
 L14  CAL  HAL   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
 L14  HOAA  OAA  CAI  109.98  3.000
 L14  HAEA  CAE  HAE  106.59  3.000
 L14  HAEA  CAE  CAK  109.79  3.000
 L14  HAE   CAE  CAK  110.25  3.000
 L14  HAEA  CAE  CAF  109.60  3.000
 L14  HAE   CAE  CAF  109.38  3.000
 L14  CAK   CAE  CAF  111.11  3.000
 L14  HAFA  CAF  HAF  106.61  3.000
 L14  HAFA  CAF  CAL  109.78  3.000
 L14  HAF   CAF  CAL  110.27  3.000
 L14  HAFA  CAF  CAE  109.61  3.000
 L14  HAF   CAF  CAE  109.36  3.000
 L14  CAL   CAF  CAE  111.10  3.000
 L14  HAGA  CAG  HAG  106.90  3.000
 L14  HAGA  CAG  CAK  110.62  3.000
 L14  HAG   CAG  CAK  109.43  3.000
 L14  HAGA  CAG  CAH  109.05  3.000
 L14  HAG   CAG  CAH  109.45  3.000
 L14  CAK   CAG  CAH  111.29  3.000
 L14  HAHA  CAH  HAH  106.89  3.000
 L14  HAHA  CAH  CAL  110.65  3.000
 L14  HAH   CAH  CAL  109.44  3.000
 L14  HAHA  CAH  CAG  109.03  3.000
 L14  HAH   CAH  CAG  109.44  3.000
 L14  CAL   CAH  CAG  111.27  3.000
 L14  CAK   CAI  OAC  125.29  3.000
 L14  CAK   CAI  OAA  112.03  3.000
 L14  OAC   CAI  OAA  122.68  3.000
 L14  CAL   CAJ  OAD  125.29  3.000
 L14  CAL   CAJ  OAB  112.03  3.000
 L14  OAD   CAJ  OAB  122.69  3.000
 L14  HAK   CAK  CAI  107.16  3.000
 L14  HAK   CAK  CAG  107.45  3.000
 L14  CAI   CAK  CAG  110.69  3.000
 L14  HAK   CAK  CAE  108.74  3.000
 L14  CAI   CAK  CAE  111.89  3.000
 L14  CAG   CAK  CAE  110.72  3.000
 L14  HAL   CAL  CAJ  107.02  3.000
 L14  HAL   CAL  CAH  107.47  3.000
 L14  CAJ   CAL  CAH  110.88  3.000
 L14  HAL   CAL  CAF  108.67  3.000
 L14  CAJ   CAL  CAF  111.90  3.000
 L14  CAH   CAL  CAF  110.72  3.000
 L14  HOAB  OAB  CAJ  109.96  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
 L14  CONST_01  HOAA  OAA  CAI  CAK  180.00   0.0  0
 L14  CONST_02  HOAB  OAB  CAJ  CAL  180.00   0.0  0
 L14  Var_01    CAL   CAF  CAE  CAK   57.10  30.0  1
 L14  Var_02    CAL   CAH  CAG  CAK  -55.16  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
 L14  chir_01  CAK  CAE  CAG  CAI  positiv
 L14  chir_02  CAL  CAJ  CAH  CAF  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
 L14  plan-1  OAA   0.020
 L14  plan-1  OAC   0.020
 L14  plan-1  CAI   0.020
 L14  plan-1  CAK   0.020
 L14  plan-1  HOAA  0.020
 L14  plan-2  OAD   0.020
 L14  plan-2  CAJ   0.020
 L14  plan-2  CAL   0.020
 L14  plan-2  HOAB  0.020
 L14  plan-2  OAB   0.020

