# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 19:17:27 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  14  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  -0.580   1.0402   1.5254   2.0641
 3HL  CB    C  CH1    0   0.033   1.0840   0.0168   1.8667
 3HL  OG1   O  OH1    0  -0.674   0.0869  -0.6312   2.6417
 3HL  CG2   C  CH3    0  -0.677   0.9764  -0.3698   0.3982
 3HL  C     C  C      0   0.407   1.2300   1.9547   3.5292
 3HL  OA    O  O      0  -0.620   2.1764   1.4227   4.1452
 3HL  OB    O  OC    -1  -0.621   0.4464   2.8150   3.9796
 3HL  HA1   H  HCH2   0   0.200   0.1011   1.9229   1.6622
 3HL  HA2   H  HCH2   0   0.224   1.8420   1.9759   1.4675
 3HL  HB    H  HCH1   0   0.209   2.0344  -0.3520   2.2602
 3HL  HOG1  H  HOH1   0   0.435  -0.7715  -0.3086   2.3469
 3HL  HG21  H  HCH3   0   0.229   1.0102  -1.4529   0.2711
 3HL  HG22  H  HCH3   0   0.214   0.0419  -0.0070  -0.0387
 3HL  HG23  H  HCH3   0   0.221   1.7971   0.0582  -0.1795

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  1.522  0.020  1.522
 3HL  CA   C     single  1.538  0.020  1.538
 3HL  CA   HA1   single  0.970  0.020  1.090
 3HL  CA   HA2   single  0.970  0.020  1.090
 3HL  CB   OG1   single  1.419  0.020  1.419
 3HL  CB   CG2   single  1.522  0.020  1.522
 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    deloc   1.248  0.020  1.248
 3HL  C    OB    deloc   1.248  0.020  1.248

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   106.15  3.000
 3HL  HA2   CA   C     108.26  3.000
 3HL  HA1   CA   C     110.71  3.000
 3HL  HA2   CA   CB    108.40  3.000
 3HL  HA1   CA   CB    109.67  3.000
 3HL  C     CA   CB    113.36  3.000
 3HL  HB    CB   CG2   108.85  3.000
 3HL  HB    CB   OG1   105.09  3.000
 3HL  CG2   CB   OG1   111.17  3.000
 3HL  HB    CB   CA    108.23  3.000
 3HL  CG2   CB   CA    112.01  3.000
 3HL  OG1   CB   CA    111.19  3.000
 3HL  HOG1  OG1  CB    107.82  3.000
 3HL  HG23  CG2  HG22  107.53  3.000
 3HL  HG23  CG2  HG21  107.72  3.000
 3HL  HG22  CG2  HG21  108.01  3.000
 3HL  HG23  CG2  CB    110.98  3.000
 3HL  HG22  CG2  CB    111.19  3.000
 3HL  HG21  CG2  CB    111.24  3.000
 3HL  OB    C    OA    126.29  3.000
 3HL  OB    C    CA    117.31  3.000
 3HL  OA    C    CA    116.39  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  Var_01  OA  C  CA  CB  47.41  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

