# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 04:38:34 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 4-cyclohexylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(cc1)C2CCCCC2
#
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
 EH1  EH1  '4-cyclohexylbenzoic acid '  ligand  30  15  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EH1
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
 EH1  C10  C  CH1    0  -0.330  -1.8569   0.4512   0.0165
 EH1  C13  C  CH2    0  -0.430  -4.6411  -0.5468   0.0013
 EH1  C15  C  CH2    0  -0.411  -2.5036  -0.1407   1.2738
 EH1  O01  O  O      0  -0.596   4.6355   0.9445  -0.0178
 EH1  O03  O  OC    -1  -0.596   4.4236  -1.2721   0.0420
 EH1  C04  C  CR6    0  -0.119   2.4573   0.0347   0.0232
 EH1  C05  C  CR16   0  -0.272   1.8552   1.2893   0.0018
 EH1  C06  C  CR16   0  -0.331   0.4729   1.4200   0.0024
 EH1  C07  C  CR6    0   0.189  -0.3578   0.3025   0.0238
 EH1  C08  C  CR16   0  -0.312   0.2478  -0.9546   0.0469
 EH1  C09  C  CR16   0  -0.273   1.6279  -1.0850   0.0474
 EH1  C11  C  CH2    0  -0.411  -2.4877  -0.1499  -1.2446
 EH1  C12  C  CH2    0  -0.434  -4.0020   0.0351  -1.2547
 EH1  C14  C  CH2    0  -0.434  -4.0184   0.0421   1.2624
 EH1  H1   H  HCH1   0   0.226  -2.0812   1.5256   0.0110
 EH1  H2   H  HCH2   0   0.227  -5.7200  -0.3738  -0.0061
 EH1  H3   H  HCH2   0   0.208  -4.5014  -1.6335   0.0052
 EH1  H4   H  HCH2   0   0.212  -2.2693  -1.2089   1.3406
 EH1  H5   H  HCH2   0   0.231  -2.0721   0.3265   2.1631
 EH1  H7   H  HCR6   0   0.238   2.4764   2.1756  -0.0168
 EH1  H8   H  HCR6   0   0.236   0.0315   2.4108  -0.0158
 EH1  H9   H  HCR6   0   0.237  -0.3670  -1.8478   0.0637
 EH1  H10  H  HCR6   0   0.237   2.0706  -2.0726   0.0643
 EH1  H11  H  HCH2   0   0.230  -2.0427   0.3079  -2.1320
 EH1  H12  H  HCH2   0   0.212  -2.2539  -1.2191  -1.2988
 EH1  H13  H  HCH2   0   0.227  -4.4279  -0.4296  -2.1474
 EH1  H14  H  HCH2   0   0.210  -4.2347   1.1038  -1.3217
 EH1  H15  H  HCH2   0   0.210  -4.2535   1.1106   1.3217
 EH1  H16  H  HCH2   0   0.227  -4.4550  -0.4195   2.1514
 EH1  C02  C  C      0   0.391   3.9720  -0.1103   0.0164

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
 EH1  O01  C02  deloc     1.247  0.020  1.247
 EH1  C02  O03  deloc     1.247  0.020  1.247
 EH1  C02  C04  single    1.522  0.020  1.522
 EH1  C09  C04  aromatic  1.394  0.020  1.394
 EH1  C09  C08  aromatic  1.386  0.020  1.386
 EH1  C04  C05  aromatic  1.392  0.020  1.392
 EH1  C08  C07  aromatic  1.395  0.020  1.395
 EH1  C15  C14  single    1.526  0.020  1.526
 EH1  C15  C10  single    1.533  0.020  1.533
 EH1  C05  C06  aromatic  1.388  0.020  1.388
 EH1  C07  C06  aromatic  1.393  0.020  1.393
 EH1  C07  C10  single    1.507  0.020  1.507
 EH1  C14  C13  single    1.525  0.020  1.525
 EH1  C10  C11  single    1.533  0.020  1.533
 EH1  C13  C12  single    1.525  0.020  1.525
 EH1  C11  C12  single    1.526  0.020  1.526
 EH1  C10  H1   single    0.970  0.020  1.090
 EH1  C13  H2   single    0.970  0.020  1.090
 EH1  C13  H3   single    0.970  0.020  1.090
 EH1  C15  H4   single    0.970  0.020  1.090
 EH1  C15  H5   single    0.970  0.020  1.090
 EH1  C05  H7   single    0.930  0.020  1.080
 EH1  C06  H8   single    0.930  0.020  1.080
 EH1  C08  H9   single    0.930  0.020  1.080
 EH1  C09  H10  single    0.930  0.020  1.080
 EH1  C11  H11  single    0.970  0.020  1.090
 EH1  C11  H12  single    0.970  0.020  1.090
 EH1  C12  H13  single    0.970  0.020  1.090
 EH1  C12  H14  single    0.970  0.020  1.090
 EH1  C14  H15  single    0.970  0.020  1.090
 EH1  C14  H16  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
 EH1  H1   C10  C11  107.20  3.000
 EH1  H1   C10  C07  107.46  3.000
 EH1  C11  C10  C07  112.01  3.000
 EH1  H1   C10  C15  107.21  3.000
 EH1  C11  C10  C15  110.47  3.000
 EH1  C07  C10  C15  112.19  3.000
 EH1  H3   C13  H2   106.44  3.000
 EH1  H3   C13  C14  109.15  3.000
 EH1  H2   C13  C14  110.34  3.000
 EH1  H3   C13  C12  109.15  3.000
 EH1  H2   C13  C12  110.36  3.000
 EH1  C14  C13  C12  111.27  3.000
 EH1  H5   C15  H4   106.42  3.000
 EH1  H5   C15  C14  110.29  3.000
 EH1  H4   C15  C14  109.24  3.000
 EH1  H5   C15  C10  109.61  3.000
 EH1  H4   C15  C10  109.65  3.000
 EH1  C14  C15  C10  111.50  3.000
 EH1  C09  C04  C05  117.85  3.000
 EH1  C05  C04  C02  121.10  3.000
 EH1  C09  C04  C02  121.06  3.000
 EH1  H7   C05  C06  119.62  3.000
 EH1  H7   C05  C04  119.34  3.000
 EH1  C06  C05  C04  121.03  3.000
 EH1  H8   C06  C07  119.38  3.000
 EH1  H8   C06  C05  119.41  3.000
 EH1  C07  C06  C05  121.22  3.000
 EH1  C08  C07  C06  117.67  3.000
 EH1  C06  C07  C10  120.94  3.000
 EH1  C08  C07  C10  121.39  3.000
 EH1  H9   C08  C09  119.13  3.000
 EH1  H9   C08  C07  119.75  3.000
 EH1  C09  C08  C07  121.11  3.000
 EH1  H10  C09  C08  119.54  3.000
 EH1  H10  C09  C04  119.34  3.000
 EH1  C08  C09  C04  121.12  3.000
 EH1  H12  C11  H11  106.36  3.000
 EH1  H12  C11  C12  109.26  3.000
 EH1  H11  C11  C12  110.36  3.000
 EH1  H12  C11  C10  109.61  3.000
 EH1  H11  C11  C10  109.64  3.000
 EH1  C12  C11  C10  111.49  3.000
 EH1  H14  C12  H13  106.39  3.000
 EH1  H14  C12  C11  109.24  3.000
 EH1  H13  C12  C11  109.92  3.000
 EH1  H14  C12  C13  109.48  3.000
 EH1  H13  C12  C13  110.32  3.000
 EH1  C11  C12  C13  111.36  3.000
 EH1  H16  C14  H15  106.39  3.000
 EH1  H16  C14  C15  109.87  3.000
 EH1  H15  C14  C15  109.23  3.000
 EH1  H16  C14  C13  110.28  3.000
 EH1  H15  C14  C13  109.50  3.000
 EH1  C15  C14  C13  111.43  3.000
 EH1  C04  C02  O03  116.70  3.000
 EH1  C04  C02  O01  116.70  3.000
 EH1  O03  C02  O01  126.60  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
 EH1  CONST_01  C07  C08  C09  C04    0.00   0.0  0
 EH1  CONST_02  C07  C06  C05  C04    0.00   0.0  0
 EH1  CONST_03  C08  C09  C04  C05    0.00   0.0  0
 EH1  CONST_04  C08  C07  C06  C05    0.00   0.0  0
 EH1  CONST_05  C09  C04  C05  C06    0.00   0.0  0
 EH1  CONST_06  C09  C08  C07  C06    0.00   0.0  0
 EH1  CONST_07  C09  C08  C07  C10  180.00   0.0  0
 EH1  CONST_08  C05  C06  C07  C10  180.00   0.0  0
 EH1  CONST_09  C08  C09  C04  C02  180.00   0.0  0
 EH1  CONST_10  C06  C05  C04  C02  180.00   0.0  0
 EH1  CONST_11  H9   C08  C07  C10    0.00   0.0  0
 EH1  CONST_12  H8   C06  C07  C10    0.00   0.0  0
 EH1  CONST_13  H10  C09  C04  C05  180.00   0.0  0
 EH1  CONST_14  H7   C05  C06  C07  180.00   0.0  0
 EH1  Var_01    C13  C14  C15  C10   55.47  30.0  1
 EH1  Var_02    C13  C12  C11  C10  -55.64  30.0  1
 EH1  Var_03    C12  C13  C14  C15  -55.06  30.0  1
 EH1  Var_04    C14  C13  C12  C11   55.13  30.0  1
 EH1  Var_05    C09  C04  C02  O01  179.37  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
 EH1  chir_01  C10  C15  C07  C11  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
 EH1  plan-1  C10  0.020
 EH1  plan-1  C04  0.020
 EH1  plan-1  C05  0.020
 EH1  plan-1  C06  0.020
 EH1  plan-1  C07  0.020
 EH1  plan-1  C08  0.020
 EH1  plan-1  C09  0.020
 EH1  plan-1  H7   0.020
 EH1  plan-1  H8   0.020
 EH1  plan-1  H9   0.020
 EH1  plan-1  H10  0.020
 EH1  plan-1  C02  0.020
 EH1  plan-2  O01  0.020
 EH1  plan-2  O03  0.020
 EH1  plan-2  C04  0.020
 EH1  plan-2  C02  0.020

