# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 10:31:02 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: (3S)-3-hydroxybutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)CC(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
 3HL  3HL  '(3S)-3-hydroxybutanoic acid'  ligand  15  7  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3HL
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
 3HL  CA    C  CH2   0  -0.586   1.0976   1.5295   2.0765
 3HL  CB    C  CH1   0   0.026   1.0854   0.0112   1.9066
 3HL  OG1   O  OH1   0  -0.664   0.0988  -0.5762   2.7310
 3HL  CG2   C  CH3   0  -0.683   0.9150  -0.3727   0.4461
 3HL  C     C  C     0   0.546   1.3027   1.9246   3.5139
 3HL  OA    O  O     0  -0.451   2.1454   1.4494   4.2350
 3HL  OB    O  OH1   0  -0.589   0.4651   2.8754   3.9102
 3HL  HA1   H  HCH2  0   0.261   0.1775   1.9672   1.6819
 3HL  HA2   H  HCH2  0   0.285   1.9232   1.9541   1.4970
 3HL  HB    H  HCH1  0   0.234   2.0378  -0.3859   2.2661
 3HL  HOG1  H  HOH1  0   0.444  -0.7678  -0.3106   2.4037
 3HL  HG21  H  HCH3  0   0.242   0.9180  -1.4566   0.3292
 3HL  HG22  H  HCH3  0   0.225  -0.0253   0.0110   0.0423
 3HL  HG23  H  HCH3  0   0.232   1.7259   0.0311  -0.1610
 3HL  HOB   H  HOH1  0   0.478   0.6490   3.1145   4.8314

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
 3HL  CA   CB    single  1.528  0.020  1.528
 3HL  CA   C     single  1.505  0.020  1.505
 3HL  CA   HA1   single  0.970  0.020  1.090
 3HL  CA   HA2   single  0.970  0.020  1.090
 3HL  CB   OG1   single  1.414  0.020  1.414
 3HL  CB   CG2   single  1.520  0.020  1.520
 3HL  CB   HB    single  0.970  0.020  1.090
 3HL  OG1  HOG1  single  0.850  0.020  0.980
 3HL  CG2  HG21  single  0.970  0.020  1.090
 3HL  CG2  HG22  single  0.970  0.020  1.090
 3HL  CG2  HG23  single  0.970  0.020  1.090
 3HL  C    OA    double  1.207  0.020  1.207
 3HL  C    OB    single  1.328  0.020  1.328
 3HL  OB   HOB   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
 3HL  HA2   CA   HA1   106.77  3.000
 3HL  HA2   CA   C     107.53  3.000
 3HL  HA1   CA   C     110.77  3.000
 3HL  HA2   CA   CB    109.43  3.000
 3HL  HA1   CA   CB    110.56  3.000
 3HL  C     CA   CB    111.60  3.000
 3HL  HB    CB   CG2   108.79  3.000
 3HL  HB    CB   OG1   105.40  3.000
 3HL  CG2   CB   OG1   112.16  3.000
 3HL  HB    CB   CA    108.52  3.000
 3HL  CG2   CB   CA    111.03  3.000
 3HL  OG1   CB   CA    110.71  3.000
 3HL  HOG1  OG1  CB    108.36  3.000
 3HL  HG23  CG2  HG22  107.70  3.000
 3HL  HG23  CG2  HG21  107.85  3.000
 3HL  HG22  CG2  HG21  108.17  3.000
 3HL  HG23  CG2  CB    110.98  3.000
 3HL  HG22  CG2  CB    111.28  3.000
 3HL  HG21  CG2  CB    110.73  3.000
 3HL  OB    C    OA    122.97  3.000
 3HL  OB    C    CA    112.78  3.000
 3HL  OA    C    CA    124.24  3.000
 3HL  HOB   OB   C     109.91  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
 3HL  CONST_01  HOB  OB  C   CA  180.00   0.0  0
 3HL  Var_01    OA   C   CA  CB   46.76  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
 3HL  chir_01  CB  CA  OG1  CG2  negativ

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
 3HL  plan-1  CA   0.020
 3HL  plan-1  C    0.020
 3HL  plan-1  OA   0.020
 3HL  plan-1  OB   0.020
 3HL  plan-1  HOB  0.020

