# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 22:36:07 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  31  15  .  2021-08-09  2021-08-09  
;
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  -0.337  -1.8502   0.4643   0.0021
 EH1  C13  C  CH2   0  -0.431  -4.6345  -0.5249  -0.0060
 EH1  C15  C  CH2   0  -0.412  -2.4906  -0.1348   1.2597
 EH1  O01  O  O     0  -0.443   4.6584   0.8831   0.0197
 EH1  O03  O  OH1   0  -0.595   4.3597  -1.3248  -0.0009
 EH1  C04  C  CR6   0  -0.103   2.4419   0.0242   0.0046
 EH1  C05  C  CR16  0  -0.236   1.8583   1.2887  -0.0082
 EH1  C06  C  CR16  0  -0.326   0.4803   1.4240  -0.0094
 EH1  C07  C  CR6   0   0.204  -0.3535   0.3076   0.0032
 EH1  C08  C  CR16  0  -0.305   0.2407  -0.9552   0.0146
 EH1  C09  C  CR16  0  -0.242   1.6169  -1.1010   0.0154
 EH1  C11  C  CH2   0  -0.412  -2.4856  -0.1290  -1.2611
 EH1  C12  C  CH2   0  -0.435  -3.9991   0.0613  -1.2618
 EH1  C14  C  CH2   0  -0.434  -4.0042   0.0556   1.2553
 EH1  H1   H  HCH1  0   0.235  -2.0691   1.5391   0.0044
 EH1  H2   H  HCH2  0   0.229  -5.7125  -0.3464  -0.0071
 EH1  H3   H  HCH2  0   0.210  -4.5000  -1.6122  -0.0076
 EH1  H4   H  HCH2  0   0.215  -2.2613  -1.2045   1.3171
 EH1  H5   H  HCH2  0   0.235  -2.0524   0.3235   2.1502
 EH1  H6   H  HOH1  0   0.487   5.3283  -1.3321   0.0070
 EH1  H7   H  HCR6  0   0.263   2.4826   2.1724  -0.0170
 EH1  H8   H  HCR6  0   0.254   0.0454   2.4164  -0.0195
 EH1  H9   H  HCR6  0   0.255  -0.3789  -1.8436   0.0232
 EH1  H10  H  HCR6  0   0.263   2.0381  -2.0970   0.0254
 EH1  H11  H  HCH2  0   0.235  -2.0440   0.3341  -2.1473
 EH1  H12  H  HCH2  0   0.216  -2.2550  -1.1983  -1.3227
 EH1  H13  H  HCH2  0   0.230  -4.4299  -0.3982  -2.1546
 EH1  H14  H  HCH2  0   0.212  -4.2287   1.1308  -1.3230
 EH1  H15  H  HCH2  0   0.212  -4.2342   1.1248   1.3210
 EH1  H16  H  HCH2  0   0.230  -4.4377  -0.4087   2.1445
 EH1  C02  C  C     0   0.528   3.9192  -0.0733   0.0087

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  double    1.209  0.020  1.209
 EH1  C02  O03  single    1.327  0.020  1.327
 EH1  C02  C04  single    1.481  0.020  1.481
 EH1  C09  C04  aromatic  1.395  0.020  1.395
 EH1  C09  C08  aromatic  1.384  0.020  1.384
 EH1  C04  C05  aromatic  1.393  0.020  1.393
 EH1  C08  C07  aromatic  1.396  0.020  1.396
 EH1  C15  C14  single    1.526  0.020  1.526
 EH1  C15  C10  single    1.533  0.020  1.533
 EH1  C05  C06  aromatic  1.385  0.020  1.385
 EH1  C07  C06  aromatic  1.393  0.020  1.393
 EH1  C07  C10  single    1.505  0.020  1.505
 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    1.525  0.020  1.525
 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  O03  H6   single    0.850  0.020  0.980
 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  107.35  3.000
 EH1  H1   C10  C07  107.49  3.000
 EH1  C11  C10  C07  111.87  3.000
 EH1  H1   C10  C15  107.32  3.000
 EH1  C11  C10  C15  110.57  3.000
 EH1  C07  C10  C15  111.97  3.000
 EH1  H3   C13  H2   106.46  3.000
 EH1  H3   C13  C14  109.16  3.000
 EH1  H2   C13  C14  110.27  3.000
 EH1  H3   C13  C12  109.22  3.000
 EH1  H2   C13  C12  110.34  3.000
 EH1  C14  C13  C12  111.26  3.000
 EH1  H5   C15  H4   106.43  3.000
 EH1  H5   C15  C14  110.35  3.000
 EH1  H4   C15  C14  109.26  3.000
 EH1  H5   C15  C10  109.69  3.000
 EH1  H4   C15  C10  109.69  3.000
 EH1  C14  C15  C10  111.30  3.000
 EH1  H6   O03  C02  109.82  3.000
 EH1  C09  C04  C05  118.98  3.000
 EH1  C05  C04  C02  118.55  3.000
 EH1  C09  C04  C02  122.48  3.000
 EH1  H7   C05  C06  119.63  3.000
 EH1  H7   C05  C04  119.99  3.000
 EH1  C06  C05  C04  120.38  3.000
 EH1  H8   C06  C07  119.58  3.000
 EH1  H8   C06  C05  119.27  3.000
 EH1  C07  C06  C05  121.15  3.000
 EH1  C08  C07  C06  118.05  3.000
 EH1  C06  C07  C10  120.78  3.000
 EH1  C08  C07  C10  121.18  3.000
 EH1  H9   C08  C09  118.84  3.000
 EH1  H9   C08  C07  119.91  3.000
 EH1  C09  C08  C07  121.25  3.000
 EH1  H10  C09  C08  118.97  3.000
 EH1  H10  C09  C04  120.82  3.000
 EH1  C08  C09  C04  120.20  3.000
 EH1  H12  C11  H11  106.43  3.000
 EH1  H12  C11  C12  109.31  3.000
 EH1  H11  C11  C12  110.34  3.000
 EH1  H12  C11  C10  109.67  3.000
 EH1  H11  C11  C10  109.67  3.000
 EH1  C12  C11  C10  111.30  3.000
 EH1  H14  C12  H13  106.40  3.000
 EH1  H14  C12  C11  109.25  3.000
 EH1  H13  C12  C11  109.82  3.000
 EH1  H14  C12  C13  109.51  3.000
 EH1  H13  C12  C13  110.30  3.000
 EH1  C11  C12  C13  111.42  3.000
 EH1  H16  C14  H15  106.41  3.000
 EH1  H16  C14  C15  109.76  3.000
 EH1  H15  C14  C15  109.27  3.000
 EH1  H16  C14  C13  110.32  3.000
 EH1  H15  C14  C13  109.53  3.000
 EH1  C15  C14  C13  111.41  3.000
 EH1  C04  C02  O03  113.16  3.000
 EH1  C04  C02  O01  123.93  3.000
 EH1  O03  C02  O01  122.91  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  CONST_15  H6   O03  C02  C04   180.00   0.0  0
 EH1  Var_01    C13  C14  C15  C10    55.63  30.0  1
 EH1  Var_02    C13  C12  C11  C10   -55.63  30.0  1
 EH1  Var_03    C12  C13  C14  C15   -55.18  30.0  1
 EH1  Var_04    C14  C13  C12  C11    55.18  30.0  1
 EH1  Var_05    C09  C04  C02  O01  -178.85  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  H6   0.020
 EH1  plan-2  C02  0.020

