# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:41:21 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: [(2R)-2,3-dihydroxypropyl] ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)OC[C@H](O)CO
#
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
 JIM  JIM  '[(2R)-2,3-dihydroxypropyl] ethanoate'  ligand  19  9  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JIM
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
 JIM  OAA   O  OH1   0  -0.667  -3.6223  -0.0278   0.2861
 JIM  CAB   C  CH2   0  -0.164  -2.4585   0.6919  -0.0376
 JIM  CAC   C  CH1   0  -0.050  -1.2518  -0.2119   0.1634
 JIM  CAD   C  CH2   0  -0.183   0.0163   0.5819  -0.1010
 JIM  OAE   O  O2    0  -0.450   1.1267  -0.2630   0.1965
 JIM  CAF   C  C     0   0.567   2.3474   0.2166  -0.0176
 JIM  OAG   O  O     0  -0.456   2.5575   1.3265  -0.4399
 JIM  OAH   O  OH1   0  -0.655  -1.3162  -1.3828  -0.6130
 JIM  CAI   C  CH3   0  -0.769   3.4026  -0.7962   0.3122
 JIM  HOAA  H  HOH1  0   0.457  -4.3767   0.5512   0.1459
 JIM  HAB   H  HCH2  0   0.198  -2.4771   1.0454  -1.0792
 JIM  HABA  H  HCH2  0   0.204  -2.3415   1.5814   0.5952
 JIM  HAC   H  HCH1  0   0.241  -1.2423  -0.5462   1.2062
 JIM  HAD   H  HCH2  0   0.236   0.0574   0.9075  -1.1451
 JIM  HADA  H  HCH2  0   0.241   0.0417   1.4734   0.5306
 JIM  HOAH  H  HOH1  0   0.445  -1.3860  -1.1353  -1.5419
 JIM  HAI   H  HCH3  0   0.276   3.3940  -1.5930  -0.4335
 JIM  HAIA  H  HCH3  0   0.262   4.3853  -0.3332   0.3127
 JIM  HAIB  H  HCH3  0   0.269   3.2183  -1.2572   1.2817

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
 JIM  CAB  OAA   single  1.406  0.020  1.406
 JIM  OAA  HOAA  single  0.850  0.020  0.980
 JIM  CAB  CAC   single  1.521  0.020  1.521
 JIM  CAB  HAB   single  0.970  0.020  1.090
 JIM  CAB  HABA  single  0.970  0.020  1.090
 JIM  CAD  CAC   single  1.519  0.020  1.519
 JIM  OAH  CAC   single  1.406  0.020  1.406
 JIM  CAC  HAC   single  0.970  0.020  1.090
 JIM  OAE  CAD   single  1.427  0.020  1.427
 JIM  CAD  HAD   single  0.970  0.020  1.090
 JIM  CAD  HADA  single  0.970  0.020  1.090
 JIM  CAF  OAE   single  1.329  0.020  1.329
 JIM  OAG  CAF   double  1.206  0.020  1.206
 JIM  CAF  CAI   single  1.499  0.020  1.499
 JIM  OAH  HOAH  single  0.850  0.020  0.980
 JIM  CAI  HAI   single  0.970  0.020  1.090
 JIM  CAI  HAIA  single  0.970  0.020  1.090
 JIM  CAI  HAIB  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
 JIM  HOAA  OAA  CAB   107.92  3.000
 JIM  HABA  CAB  HAB   106.69  3.000
 JIM  HABA  CAB  CAC   108.71  3.000
 JIM  HAB   CAB  CAC   109.24  3.000
 JIM  HABA  CAB  OAA   111.73  3.000
 JIM  HAB   CAB  OAA   111.62  3.000
 JIM  CAC   CAB  OAA   108.79  3.000
 JIM  HAC   CAC  OAH   105.78  3.000
 JIM  HAC   CAC  CAD   108.54  3.000
 JIM  OAH   CAC  CAD   112.16  3.000
 JIM  HAC   CAC  CAB   108.31  3.000
 JIM  OAH   CAC  CAB   112.67  3.000
 JIM  CAD   CAC  CAB   109.19  3.000
 JIM  HADA  CAD  HAD   107.93  3.000
 JIM  HADA  CAD  OAE   110.15  3.000
 JIM  HAD   CAD  OAE   110.24  3.000
 JIM  HADA  CAD  CAC   110.18  3.000
 JIM  HAD   CAD  CAC   110.66  3.000
 JIM  OAE   CAD  CAC   107.69  3.000
 JIM  CAF   OAE  CAD   117.88  3.000
 JIM  CAI   CAF  OAG   125.18  3.000
 JIM  CAI   CAF  OAE   111.54  3.000
 JIM  OAG   CAF  OAE   123.28  3.000
 JIM  HOAH  OAH  CAC   108.76  3.000
 JIM  HAIB  CAI  HAIA  109.45  3.000
 JIM  HAIB  CAI  HAI   107.33  3.000
 JIM  HAIA  CAI  HAI   108.58  3.000
 JIM  HAIB  CAI  CAF   111.26  3.000
 JIM  HAIA  CAI  CAF   110.42  3.000
 JIM  HAI   CAI  CAF   109.72  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
 JIM  Var_01  OAG  CAF  OAE  CAD   0.50  30.0  1
 JIM  Var_02  HAI  CAI  CAF  OAE  71.03  30.0  3
 JIM  Var_03  HAD  CAD  OAE  CAF  56.54  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
 JIM  chir_01  CAC  CAB  CAD  OAH  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
 JIM  plan-1  OAE  0.020
 JIM  plan-1  CAF  0.020
 JIM  plan-1  OAG  0.020
 JIM  plan-1  CAI  0.020

