# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 09:26:25 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (cyclohexyloxy)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COC1CCCCC1
#
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
 01Z  01Z  '(cyclohexyloxy)acetic acid'  ligand  24  11  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_01Z
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
 01Z  O32   O  O      0  -0.600  -3.1026  -1.0742   0.6201
 01Z  C14   C  C      0   0.366  -2.9723  -0.0201  -0.0217
 01Z  C5    C  CH2    0  -0.287  -1.5548   0.4425  -0.3917
 01Z  O21   O  O2     0  -0.496  -0.5694  -0.4279   0.1021
 01Z  C44   C  CH1    0   0.100   0.7438  -0.1019  -0.2981
 01Z  C49   C  CH2    0  -0.459   1.6232  -1.3237  -0.0689
 01Z  C48   C  CH2    0  -0.442   3.0661  -1.0498  -0.4834
 01Z  C47   C  CH2    0  -0.428   3.6345   0.1693   0.2355
 01Z  C46   C  CH2    0  -0.438   2.7469   1.3910   0.0259
 01Z  C45   C  CH2    0  -0.465   1.3060   1.1099   0.4443
 01Z  H5    H  HCH2   0   0.197  -1.4892   0.5168  -1.4887
 01Z  H5A   H  HCH2   0   0.200  -1.4213   1.4664  -0.0156
 01Z  H44   H  HCH1   0   0.177   0.7542   0.1260  -1.3785
 01Z  H49   H  HCH2   0   0.213   1.5918  -1.5952   0.9923
 01Z  H49A  H  HCH2   0   0.230   1.2248  -2.1751  -0.6272
 01Z  H48   H  HCH2   0   0.231   3.6832  -1.9294  -0.2865
 01Z  H48A  H  HCH2   0   0.212   3.1077  -0.8814  -1.5653
 01Z  H47   H  HCH2   0   0.209   3.7094  -0.0435   1.3074
 01Z  H47A  H  HCH2   0   0.227   4.6501   0.3731  -0.1125
 01Z  H46   H  HCH2   0   0.230   3.1354   2.2464   0.5831
 01Z  H46A  H  HCH2   0   0.212   2.7687   1.6777  -1.0313
 01Z  H45   H  HCH2   0   0.233   0.6902   1.9948   0.2626
 01Z  H45A  H  HCH2   0   0.211   1.2660   0.9122   1.5218
 01Z  OXT   O  OC    -1  -0.632  -3.8764   0.7418  -0.4231

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
 01Z  O32  C14   deloc   1.241  0.020  1.241
 01Z  C14  C5    single  1.536  0.020  1.536
 01Z  C5   O21   single  1.404  0.020  1.404
 01Z  O21  C44   single  1.411  0.020  1.411
 01Z  C44  C49   single  1.523  0.020  1.523
 01Z  C44  C45   single  1.528  0.020  1.528
 01Z  C49  C48   single  1.526  0.020  1.526
 01Z  C48  C47   single  1.525  0.020  1.525
 01Z  C47  C46   single  1.525  0.020  1.525
 01Z  C46  C45   single  1.527  0.020  1.527
 01Z  C5   H5    single  0.970  0.020  1.090
 01Z  C5   H5A   single  0.970  0.020  1.090
 01Z  C44  H44   single  0.970  0.020  1.090
 01Z  C49  H49   single  0.970  0.020  1.090
 01Z  C49  H49A  single  0.970  0.020  1.090
 01Z  C48  H48   single  0.970  0.020  1.090
 01Z  C48  H48A  single  0.970  0.020  1.090
 01Z  C47  H47   single  0.970  0.020  1.090
 01Z  C47  H47A  single  0.970  0.020  1.090
 01Z  C46  H46   single  0.970  0.020  1.090
 01Z  C46  H46A  single  0.970  0.020  1.090
 01Z  C45  H45   single  0.970  0.020  1.090
 01Z  C45  H45A  single  0.970  0.020  1.090
 01Z  C14  OXT   deloc   1.249  0.020  1.249

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
 01Z  OXT   C14  C5   114.01  3.000
 01Z  OXT   C14  O32  127.49  3.000
 01Z  C5    C14  O32  118.50  3.000
 01Z  H5A   C5   H5   105.71  3.000
 01Z  H5A   C5   O21  111.83  3.000
 01Z  H5    C5   O21  110.50  3.000
 01Z  H5A   C5   C14  108.08  3.000
 01Z  H5    C5   C14  108.37  3.000
 01Z  O21   C5   C14  112.09  3.000
 01Z  C44   O21  C5   114.21  3.000
 01Z  H44   C44  C45  107.94  3.000
 01Z  H44   C44  C49  107.91  3.000
 01Z  C45   C44  C49  110.53  3.000
 01Z  H44   C44  O21  109.51  3.000
 01Z  C45   C44  O21  112.81  3.000
 01Z  C49   C44  O21  108.03  3.000
 01Z  H49A  C49  H49  106.92  3.000
 01Z  H49A  C49  C48  110.22  3.000
 01Z  H49   C49  C48  109.55  3.000
 01Z  H49A  C49  C44  109.73  3.000
 01Z  H49   C49  C44  109.15  3.000
 01Z  C48   C49  C44  111.18  3.000
 01Z  H48A  C48  H48  106.28  3.000
 01Z  H48A  C48  C47  109.17  3.000
 01Z  H48   C48  C47  110.37  3.000
 01Z  H48A  C48  C49  109.37  3.000
 01Z  H48   C48  C49  109.92  3.000
 01Z  C47   C48  C49  111.58  3.000
 01Z  H47A  C47  H47  106.52  3.000
 01Z  H47A  C47  C46  110.35  3.000
 01Z  H47   C47  C46  109.27  3.000
 01Z  H47A  C47  C48  110.20  3.000
 01Z  H47   C47  C48  109.36  3.000
 01Z  C46   C47  C48  111.02  3.000
 01Z  H46A  C46  H46  106.27  3.000
 01Z  H46A  C46  C45  109.35  3.000
 01Z  H46   C46  C45  109.88  3.000
 01Z  H46A  C46  C47  109.32  3.000
 01Z  H46   C46  C47  110.51  3.000
 01Z  C45   C46  C47  111.37  3.000
 01Z  H45A  C45  H45  106.78  3.000
 01Z  H45A  C45  C46  109.70  3.000
 01Z  H45   C45  C46  109.70  3.000
 01Z  H45A  C45  C44  108.72  3.000
 01Z  H45   C45  C44  110.72  3.000
 01Z  C46   C45  C44  111.11  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
 01Z  Var_01  C47  C48  C49  C44   55.75  30.0  1
 01Z  Var_02  C47  C46  C45  C44  -56.02  30.0  1
 01Z  Var_03  C45  C46  C47  C48   54.85  30.0  1
 01Z  Var_04  H5   C5   O21  C44   54.41  30.0  1
 01Z  Var_05  O21  C5   C14  O32   -1.31  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
 01Z  chir_01  C44  O21  C49  C45  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
 01Z  plan-1  O32  0.020
 01Z  plan-1  C14  0.020
 01Z  plan-1  C5   0.020
 01Z  plan-1  OXT  0.020

