# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 19:21:00 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: cyclopentylacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC1CCCC1
#
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
 0PA  0PA  'cyclopentylacetic acid   '  ligand  21  9  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0PA
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
 0PA  O2   O  O     0  -0.446   2.0085  -0.9490  -0.9192
 0PA  C1   C  C     0   0.552   2.0005   0.0042  -0.1799
 0PA  O1   O  OH1   0  -0.598   3.0841   0.4154   0.4744
 0PA  C2   C  CH2   0  -0.580   0.8127   0.8860   0.0907
 0PA  C3   C  CH1   0  -0.234  -0.5200   0.2766  -0.3042
 0PA  C4   C  CH2   0  -0.430  -1.6916   1.2459  -0.1234
 0PA  C5   C  CH2   0  -0.445  -2.9485   0.3586  -0.0489
 0PA  C6   C  CH2   0  -0.450  -2.4379  -1.0768   0.2089
 0PA  C7   C  CH2   0  -0.426  -0.9517  -0.9252   0.5360
 0PA  HO1  H  HOH1  0   0.477   3.8371  -0.1521   0.2519
 0PA  H2   H  HCH2  0   0.264   0.8044   1.1708   1.1468
 0PA  H2A  H  HCH2  0   0.288   0.9846   1.8177  -0.4618
 0PA  H3   H  HCH1  0   0.229  -0.4777  -0.0291  -1.3551
 0PA  H4   H  HCH2  0   0.217  -1.5638   1.7969   0.8138
 0PA  H4A  H  HCH2  0   0.233  -1.7439   1.9887  -0.9211
 0PA  H5   H  HCH2  0   0.226  -3.6171   0.6958   0.7443
 0PA  H5A  H  HCH2  0   0.226  -3.5228   0.4040  -0.9752
 0PA  H6   H  HCH2  0   0.229  -2.9897  -1.5827   1.0018
 0PA  H6A  H  HCH2  0   0.223  -2.5535  -1.6851  -0.6909
 0PA  H7   H  HCH2  0   0.233  -0.3761  -1.8275   0.3257
 0PA  H7A  H  HCH2  0   0.211  -0.8148  -0.6900   1.5977

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
 0PA  O2  C1   double  1.206  0.020  1.206
 0PA  C2  C1   single  1.504  0.020  1.504
 0PA  C1  O1   single  1.331  0.020  1.331
 0PA  O1  HO1  single  0.850  0.020  0.980
 0PA  C3  C2   single  1.518  0.020  1.518
 0PA  C2  H2   single  0.970  0.020  1.090
 0PA  C2  H2A  single  0.970  0.020  1.090
 0PA  C4  C3   single  1.531  0.020  1.531
 0PA  C7  C3   single  1.529  0.020  1.529
 0PA  C3  H3   single  0.970  0.020  1.090
 0PA  C5  C4   single  1.540  0.020  1.540
 0PA  C4  H4   single  0.970  0.020  1.090
 0PA  C4  H4A  single  0.970  0.020  1.090
 0PA  C5  C6   single  1.545  0.020  1.545
 0PA  C5  H5   single  0.970  0.020  1.090
 0PA  C5  H5A  single  0.970  0.020  1.090
 0PA  C6  C7   single  1.529  0.020  1.529
 0PA  C6  H6   single  0.970  0.020  1.090
 0PA  C6  H6A  single  0.970  0.020  1.090
 0PA  C7  H7   single  0.970  0.020  1.090
 0PA  C7  H7A  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
 0PA  C2   C1  O1  111.92  3.000
 0PA  O1   C1  O2  122.69  3.000
 0PA  C2   C1  O2  125.37  3.000
 0PA  HO1  O1  C1  109.81  3.000
 0PA  H2A  C2  H2  105.45  3.000
 0PA  H2A  C2  C3  110.35  3.000
 0PA  H2   C2  C3  110.43  3.000
 0PA  H2A  C2  C1  106.48  3.000
 0PA  H2   C2  C1  109.41  3.000
 0PA  C3   C2  C1  114.28  3.000
 0PA  H3   C3  C7  108.60  3.000
 0PA  H3   C3  C4  108.63  3.000
 0PA  C7   C3  C4  102.51  3.000
 0PA  H3   C3  C2  109.13  3.000
 0PA  C7   C3  C2  114.88  3.000
 0PA  C4   C3  C2  112.76  3.000
 0PA  H4A  C4  H4  106.78  3.000
 0PA  H4A  C4  C5  112.86  3.000
 0PA  H4   C4  C5  110.11  3.000
 0PA  H4A  C4  C3  112.41  3.000
 0PA  H4   C4  C3  109.29  3.000
 0PA  C5   C4  C3  105.39  3.000
 0PA  H5A  C5  H5  106.37  3.000
 0PA  H5A  C5  C6  110.75  3.000
 0PA  H5   C5  C6  111.62  3.000
 0PA  H5A  C5  C4  111.38  3.000
 0PA  H5   C5  C4  110.93  3.000
 0PA  C6   C5  C4  105.87  3.000
 0PA  H6A  C6  H6  106.68  3.000
 0PA  H6A  C6  C7  109.53  3.000
 0PA  H6   C6  C7  112.47  3.000
 0PA  H6A  C6  C5  110.18  3.000
 0PA  H6   C6  C5  112.64  3.000
 0PA  C7   C6  C5  105.35  3.000
 0PA  H7A  C7  H7  107.36  3.000
 0PA  H7A  C7  C6  110.48  3.000
 0PA  H7   C7  C6  112.92  3.000
 0PA  H7A  C7  C3  109.18  3.000
 0PA  H7   C7  C3  113.29  3.000
 0PA  C6   C7  C3  103.58  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
 0PA  CONST_01  HO1  O1  C1  O2    0.00   0.0  0
 0PA  Var_01    C6   C5  C4  C3   15.47  30.0  1
 0PA  Var_02    C5   C6  C7  C3  -32.47  30.0  1
 0PA  Var_03    C7   C6  C5  C4   10.45  30.0  1
 0PA  Var_04    C3   C2  C1  O2   17.48  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
 0PA  chir_01  C3  C2  C4  C7  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
 0PA  plan-1  O2   0.020
 0PA  plan-1  C1   0.020
 0PA  plan-1  O1   0.020
 0PA  plan-1  C2   0.020
 0PA  plan-1  HO1  0.020

