# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 15:09:03 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: cyclopentanecarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1CCCC1
#
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
 IQ0  IQ0  'cyclopentanecarboxylic acid'  ligand  17  8  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IQ0
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
 IQ0  C19   C  C      0   0.414  -1.5331  -0.0323  -0.2212
 IQ0  O5    O  O      0  -0.614  -2.0370  -1.1742  -0.2607
 IQ0  C18   C  CH1    0  -0.375  -0.0253   0.0794  -0.4746
 IQ0  C20   C  CH2    0  -0.428   0.7992  -1.1679  -0.1456
 IQ0  C21   C  CH2    0  -0.443   2.2534  -0.6747   0.0053
 IQ0  C22   C  CH2    0  -0.447   2.1733   0.8664   0.0807
 IQ0  C17   C  CH2    0  -0.422   0.6940   1.1789   0.3045
 IQ0  OXT   O  OC    -1  -0.620  -2.1510   1.0353  -0.0227
 IQ0  H18   H  HCH1   0   0.221   0.1019   0.3001  -1.5453
 IQ0  H201  H  HCH2   0   0.208   0.4476  -1.5963   0.7965
 IQ0  H202  H  HCH2   0   0.215   0.7001  -1.9494  -0.8995
 IQ0  H171  H  HCH2   0   0.217   0.4205   2.1849  -0.0142
 IQ0  H172  H  HCH2   0   0.202   0.4465   1.0991   1.3685
 IQ0  H211  H  HCH2   0   0.218   2.7139  -1.0925   0.9022
 IQ0  H212  H  HCH2   0   0.218   2.8748  -0.9917  -0.8341
 IQ0  H221  H  HCH2   0   0.221   2.8168   1.2832   0.8578
 IQ0  H222  H  HCH2   0   0.214   2.4998   1.3050  -0.8656

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
 IQ0  C19  O5    deloc   1.249  0.020  1.249
 IQ0  C19  C18   single  1.533  0.020  1.533
 IQ0  C19  OXT   deloc   1.249  0.020  1.249
 IQ0  C18  C20   single  1.531  0.020  1.531
 IQ0  C18  C17   single  1.528  0.020  1.528
 IQ0  C20  C21   single  1.543  0.020  1.543
 IQ0  C21  C22   single  1.545  0.020  1.545
 IQ0  C22  C17   single  1.528  0.020  1.528
 IQ0  C18  H18   single  0.970  0.020  1.090
 IQ0  C20  H201  single  0.970  0.020  1.090
 IQ0  C20  H202  single  0.970  0.020  1.090
 IQ0  C17  H171  single  0.970  0.020  1.090
 IQ0  C17  H172  single  0.970  0.020  1.090
 IQ0  C21  H211  single  0.970  0.020  1.090
 IQ0  C21  H212  single  0.970  0.020  1.090
 IQ0  C22  H221  single  0.970  0.020  1.090
 IQ0  C22  H222  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
 IQ0  OXT   C19  C18   116.77  3.000
 IQ0  OXT   C19  O5    125.93  3.000
 IQ0  C18   C19  O5    117.28  3.000
 IQ0  H18   C18  C17   107.30  3.000
 IQ0  H18   C18  C20   108.07  3.000
 IQ0  C17   C18  C20   102.90  3.000
 IQ0  H18   C18  C19   106.80  3.000
 IQ0  C17   C18  C19   115.55  3.000
 IQ0  C20   C18  C19   115.77  3.000
 IQ0  H202  C20  H201  106.61  3.000
 IQ0  H202  C20  C21   112.48  3.000
 IQ0  H201  C20  C21   110.13  3.000
 IQ0  H202  C20  C18   112.73  3.000
 IQ0  H201  C20  C18   109.35  3.000
 IQ0  C21   C20  C18   105.55  3.000
 IQ0  H212  C21  H211  106.29  3.000
 IQ0  H212  C21  C22   110.90  3.000
 IQ0  H211  C21  C22   111.32  3.000
 IQ0  H212  C21  C20   111.63  3.000
 IQ0  H211  C21  C20   110.83  3.000
 IQ0  C22   C21  C20   105.95  3.000
 IQ0  H222  C22  H221  106.68  3.000
 IQ0  H222  C22  C17   109.50  3.000
 IQ0  H221  C22  C17   112.84  3.000
 IQ0  H222  C22  C21   110.03  3.000
 IQ0  H221  C22  C21   112.65  3.000
 IQ0  C17   C22  C21   105.15  3.000
 IQ0  H172  C17  H171  107.13  3.000
 IQ0  H172  C17  C22   110.24  3.000
 IQ0  H171  C17  C22   112.88  3.000
 IQ0  H172  C17  C18   109.67  3.000
 IQ0  H171  C17  C18   113.39  3.000
 IQ0  C22   C17  C18   103.53  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
 IQ0  Var_01  C22  C21  C20  C18   12.67  30.0  1
 IQ0  Var_02  C21  C22  C17  C18  -33.83  30.0  1
 IQ0  Var_03  C17  C22  C21  C20   13.01  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
 IQ0  chir_01  C18  C19  C20  C17  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
 IQ0  plan-1  C19  0.020
 IQ0  plan-1  O5   0.020
 IQ0  plan-1  C18  0.020
 IQ0  plan-1  OXT  0.020

