# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 06:00:08 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: (2R)-2-chloro-4-methylpentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](Cl)C(O)=O
#
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
 HRI  HRI  '(2R)-2-chloro-4-methylpentanoic acid'  ligand  20  9  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HRI
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
 HRI  CZ    C   CH1   0  -0.425  -0.1132   0.3979  -0.4393
 HRI  CH1   C   CH2   0  -0.391  -0.6275  -0.3788   0.7507
 HRI  CF1   C   CH1   0  -0.236  -0.0419   0.0344   2.1020
 HRI  CI1   C   CH3   0  -0.667  -0.1977   1.5270   2.3741
 HRI  CI2   C   CH3   0  -0.651  -0.7022  -0.7874   3.2048
 HRI  CH2   C   C     0   0.601  -0.7148  -0.0547  -1.7581
 HRI  OF2   O   O     0  -0.419  -1.3864  -1.0430  -1.8912
 HRI  OF3   O   OH1   0  -0.582  -0.4108   0.7780  -2.7385
 HRI  CL    CL  CL    0  -0.127   1.6772   0.2110  -0.6129
 HRI  HCZ   H   HCH1  0   0.331  -0.2891   1.4678  -0.3229
 HRI  HCH1  H   HCH2  0   0.252  -0.4646  -1.4468   0.5914
 HRI  HCH2  H   HCH2  0   0.246  -1.7126  -0.2281   0.7785
 HRI  HCF1  H   HCH1  0   0.225   1.0265  -0.2032   2.1006
 HRI  HI11  H   HCH3  0   0.235   0.1546   1.7734   3.3765
 HRI  HI12  H   HCH3  0   0.228   0.3757   2.1396   1.6763
 HRI  HI13  H   HCH3  0   0.219  -1.2446   1.8337   2.3067
 HRI  HI21  H   HCH3  0   0.216  -1.7758  -0.5895   3.2531
 HRI  HI22  H   HCH3  0   0.227  -0.5691  -1.8583   3.0404
 HRI  HI23  H   HCH3  0   0.230  -0.2765  -0.5469   4.1800
 HRI  HOF3  H   HOH1  0   0.488  -0.7884   0.4655  -3.5749

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
 HRI  CZ   CH1   single  1.511  0.020  1.511
 HRI  CZ   CH2   single  1.519  0.020  1.519
 HRI  CZ   CL    single  1.808  0.020  1.808
 HRI  CZ   HCZ   single  0.970  0.020  1.090
 HRI  CH1  CF1   single  1.530  0.020  1.530
 HRI  CH1  HCH1  single  0.970  0.020  1.090
 HRI  CH1  HCH2  single  0.970  0.020  1.090
 HRI  CF1  CI1   single  1.525  0.020  1.525
 HRI  CF1  CI2   single  1.526  0.020  1.526
 HRI  CF1  HCF1  single  0.970  0.020  1.090
 HRI  CI1  HI11  single  0.970  0.020  1.090
 HRI  CI1  HI12  single  0.970  0.020  1.090
 HRI  CI1  HI13  single  0.970  0.020  1.090
 HRI  CI2  HI21  single  0.970  0.020  1.090
 HRI  CI2  HI22  single  0.970  0.020  1.090
 HRI  CI2  HI23  single  0.970  0.020  1.090
 HRI  CH2  OF2   double  1.202  0.020  1.202
 HRI  CH2  OF3   single  1.322  0.020  1.322
 HRI  OF3  HOF3  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
 HRI  HCZ   CZ   CL    105.75  3.000
 HRI  HCZ   CZ   CH2   108.74  3.000
 HRI  CL    CZ   CH2   106.15  3.000
 HRI  HCZ   CZ   CH1   111.42  3.000
 HRI  CL    CZ   CH1   111.06  3.000
 HRI  CH2   CZ   CH1   113.31  3.000
 HRI  HCH2  CH1  HCH1  106.61  3.000
 HRI  HCH2  CH1  CF1   108.64  3.000
 HRI  HCH1  CH1  CF1   109.63  3.000
 HRI  HCH2  CH1  CZ    106.63  3.000
 HRI  HCH1  CH1  CZ    109.70  3.000
 HRI  CF1   CH1  CZ    115.25  3.000
 HRI  HCF1  CF1  CI2   107.85  3.000
 HRI  HCF1  CF1  CI1   108.21  3.000
 HRI  CI2   CF1  CI1   110.74  3.000
 HRI  HCF1  CF1  CH1   108.29  3.000
 HRI  CI2   CF1  CH1   109.11  3.000
 HRI  CI1   CF1  CH1   112.51  3.000
 HRI  HI13  CI1  HI12  107.84  3.000
 HRI  HI13  CI1  HI11  107.62  3.000
 HRI  HI12  CI1  HI11  106.93  3.000
 HRI  HI13  CI1  CF1   111.19  3.000
 HRI  HI12  CI1  CF1   112.43  3.000
 HRI  HI11  CI1  CF1   110.61  3.000
 HRI  HI23  CI2  HI22  107.66  3.000
 HRI  HI23  CI2  HI21  107.69  3.000
 HRI  HI22  CI2  HI21  107.70  3.000
 HRI  HI23  CI2  CF1   111.01  3.000
 HRI  HI22  CI2  CF1   111.52  3.000
 HRI  HI21  CI2  CF1   111.07  3.000
 HRI  OF3   CH2  OF2   124.35  3.000
 HRI  OF3   CH2  CZ    111.42  3.000
 HRI  OF2   CH2  CZ    124.23  3.000
 HRI  HOF3  OF3  CH2   110.32  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
 HRI  CONST_01  HOF3  OF3  CH2  CZ   180.00   0.0  0
 HRI  Var_01    CI1   CF1  CH1  CZ    54.01  30.0  3
 HRI  Var_02    HI11  CI1  CF1  CH1  175.34  30.0  3
 HRI  Var_03    HI21  CI2  CF1  CH1  -62.59  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
 HRI  chir_01  CZ  CH1  CH2  CL  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
 HRI  plan-1  CZ    0.020
 HRI  plan-1  CH2   0.020
 HRI  plan-1  OF2   0.020
 HRI  plan-1  OF3   0.020
 HRI  plan-1  HOF3  0.020

