# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 05:45:31 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  19  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 GRAND
;

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  -0.395  -0.0720   0.3846  -0.4735
 HRI  CH1   C   CH2    0  -0.385  -0.6079  -0.3667   0.7215
 HRI  CF1   C   CH1    0  -0.231  -0.0365   0.0194   2.0861
 HRI  CI1   C   CH3    0  -0.662  -0.1675   1.5119   2.3722
 HRI  CI2   C   CH3    0  -0.650  -0.7239  -0.7991   3.1751
 HRI  CH2   C   C      0   0.448  -0.6741  -0.0514  -1.8332
 HRI  OF2   O   O      0  -0.590  -0.9391  -1.2577  -1.9650
 HRI  OF3   O   OC    -1  -0.602  -0.8241   0.8571  -2.6695
 HRI  CL    CL  CL     0  -0.203   1.7335   0.1276  -0.6097
 HRI  HCZ   H   HCH1   0   0.270  -0.1844   1.4607  -0.3500
 HRI  HCH1  H   HCH2   0   0.234  -0.4809  -1.4385   0.5563
 HRI  HCH2  H   HCH2   0   0.224  -1.6908  -0.1868   0.7357
 HRI  HCF1  H   HCH1   0   0.215   1.0282  -0.2362   2.0958
 HRI  HI11  H   HCH3   0   0.228   0.1805   1.7463   3.3795
 HRI  HI12  H   HCH3   0   0.226   0.4195   2.1176   1.6804
 HRI  HI13  H   HCH3   0   0.213  -1.2089   1.8361   2.2987
 HRI  HI21  H   HCH3   0   0.212  -1.7954  -0.5857   3.2083
 HRI  HI22  H   HCH3   0   0.223  -0.6056  -1.8710   3.0047
 HRI  HI23  H   HCH3   0   0.225  -0.3111  -0.5733   4.1598

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  1.510  0.020  1.510
 HRI  CZ   CH2   single  1.550  0.020  1.550
 HRI  CZ   CL    single  1.829  0.020  1.829
 HRI  CZ   HCZ   single  0.970  0.020  1.090
 HRI  CH1  CF1   single  1.529  0.020  1.529
 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   deloc   1.242  0.020  1.242
 HRI  CH2  OF3   deloc   1.244  0.020  1.244

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    104.44  3.000
 HRI  HCZ   CZ   CH2   109.72  3.000
 HRI  CL    CZ   CH2   106.19  3.000
 HRI  HCZ   CZ   CH1   111.43  3.000
 HRI  CL    CZ   CH1   109.84  3.000
 HRI  CH2   CZ   CH1   114.61  3.000
 HRI  HCH2  CH1  HCH1  106.12  3.000
 HRI  HCH2  CH1  CF1   108.40  3.000
 HRI  HCH1  CH1  CF1   109.84  3.000
 HRI  HCH2  CH1  CZ    106.19  3.000
 HRI  HCH1  CH1  CZ    109.12  3.000
 HRI  CF1   CH1  CZ    116.62  3.000
 HRI  HCF1  CF1  CI2   107.85  3.000
 HRI  HCF1  CF1  CI1   108.08  3.000
 HRI  CI2   CF1  CI1   110.63  3.000
 HRI  HCF1  CF1  CH1   108.20  3.000
 HRI  CI2   CF1  CH1   109.46  3.000
 HRI  CI1   CF1  CH1   112.48  3.000
 HRI  HI13  CI1  HI12  107.78  3.000
 HRI  HI13  CI1  HI11  107.59  3.000
 HRI  HI12  CI1  HI11  107.14  3.000
 HRI  HI13  CI1  CF1   111.07  3.000
 HRI  HI12  CI1  CF1   112.21  3.000
 HRI  HI11  CI1  CF1   110.85  3.000
 HRI  HI23  CI2  HI22  107.63  3.000
 HRI  HI23  CI2  HI21  107.64  3.000
 HRI  HI22  CI2  HI21  107.61  3.000
 HRI  HI23  CI2  CF1   111.26  3.000
 HRI  HI22  CI2  CF1   111.50  3.000
 HRI  HI21  CI2  CF1   111.01  3.000
 HRI  OF3   CH2  OF2   127.75  3.000
 HRI  OF3   CH2  CZ    115.55  3.000
 HRI  OF2   CH2  CZ    116.70  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  Var_01  CI1   CF1  CH1  CZ    54.53  30.0  3
 HRI  Var_02  HI11  CI1  CF1  CH1  175.84  30.0  3
 HRI  Var_03  HI21  CI2  CF1  CH1  -62.28  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

