# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 11:58:38 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  18  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   0.552  -1.4561  -0.1086  -0.0403
 IQ0  O5    O  O     0  -0.442  -1.9294  -1.0934   0.4719
 IQ0  C18   C  CR15  0  -0.387  -0.0226   0.0683  -0.4567
 IQ0  C20   C  CH2   0  -0.434   0.8492  -1.1876  -0.3252
 IQ0  C21   C  CH2   0  -0.446   2.2598  -0.6831   0.0551
 IQ0  C22   C  CH2   0  -0.449   2.1723   0.8481   0.0489
 IQ0  C17   C  CH2   0  -0.431   0.7111   1.1385   0.3704
 IQ0  OXT   O  OH1   0  -0.597  -2.1742   0.9839  -0.2892
 IQ0  H18   H  HCR5  0   0.281  -0.0270   0.4033  -1.4995
 IQ0  H201  H  HCH2  0   0.237   0.4569  -1.8480   0.4476
 IQ0  H202  H  HCH2  0   0.239   0.8516  -1.7597  -1.2532
 IQ0  H171  H  HCH2  0   0.246   0.4062   2.1539   0.1184
 IQ0  H172  H  HCH2  0   0.231   0.5216   0.9869   1.4376
 IQ0  H211  H  HCH2  0   0.228   2.5256  -1.0377   1.0522
 IQ0  H212  H  HCH2  0   0.233   3.0284  -1.0513  -0.6247
 IQ0  H221  H  HCH2  0   0.236   2.8615   1.3151   0.7535
 IQ0  H222  H  HCH2  0   0.224   2.4095   1.2391  -0.9439
 IQ0  HXT   H  HOH1  0   0.478  -3.0876   0.8515   0.0049

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    double  1.207  0.020  1.207
 IQ0  C19  C18   single  1.503  0.020  1.503
 IQ0  C19  OXT   single  1.331  0.020  1.331
 IQ0  C18  C20   single  1.535  0.020  1.535
 IQ0  C18  C17   single  1.539  0.020  1.539
 IQ0  C20  C21   single  1.546  0.020  1.546
 IQ0  C21  C22   single  1.534  0.020  1.534
 IQ0  C22  C17   single  1.524  0.020  1.524
 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
 IQ0  OXT  HXT   single  0.850  0.020  0.980

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   111.48  3.000
 IQ0  OXT   C19  O5    122.53  3.000
 IQ0  C18   C19  O5    125.99  3.000
 IQ0  H18   C18  C17   107.51  3.000
 IQ0  H18   C18  C20   109.53  3.000
 IQ0  C17   C18  C20   104.61  3.000
 IQ0  H18   C18  C19   107.21  3.000
 IQ0  C17   C18  C19   112.81  3.000
 IQ0  C20   C18  C19   114.95  3.000
 IQ0  H202  C20  H201  106.65  3.000
 IQ0  H202  C20  C21   112.26  3.000
 IQ0  H201  C20  C21   110.61  3.000
 IQ0  H202  C20  C18   110.96  3.000
 IQ0  H201  C20  C18   110.62  3.000
 IQ0  C21   C20  C18   105.81  3.000
 IQ0  H212  C21  H211  106.76  3.000
 IQ0  H212  C21  C22   112.01  3.000
 IQ0  H211  C21  C22   110.00  3.000
 IQ0  H212  C21  C20   112.32  3.000
 IQ0  H211  C21  C20   109.94  3.000
 IQ0  C22   C21  C20   105.83  3.000
 IQ0  H222  C22  H221  107.25  3.000
 IQ0  H222  C22  C17   109.36  3.000
 IQ0  H221  C22  C17   112.83  3.000
 IQ0  H222  C22  C21   110.39  3.000
 IQ0  H221  C22  C21   112.88  3.000
 IQ0  C17   C22  C21   104.13  3.000
 IQ0  H172  C17  H171  107.83  3.000
 IQ0  H172  C17  C22   110.20  3.000
 IQ0  H171  C17  C22   113.39  3.000
 IQ0  H172  C17  C18   110.20  3.000
 IQ0  H171  C17  C18   112.98  3.000
 IQ0  C22   C17  C18   102.20  3.000
 IQ0  HXT   OXT  C19   109.87  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  CONST_01  HXT  OXT  C19  C18  180.00   0.0  0
 IQ0  Var_01    C22  C21  C20  C18   -3.23  30.0  1
 IQ0  Var_02    C21  C22  C17  C18  -40.89  30.0  1
 IQ0  Var_03    C17  C22  C21  C20   27.51  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
 IQ0  plan-1  HXT  0.020

