# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 11:55:45 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 2-hydroxypropane-1,2,3-tricarboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(CC([O-])=O)(CC([O-])=O)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
 FLC  FLC  2-hydroxypropane-1,2,3-tricarboxylate  ligand  18  13  .  2020-10-20  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FLC
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
 FLC  CAC  C  C      0   0.277  -2.6149   0.5399  -0.0318
 FLC  CA   C  CH2    0  -0.642  -1.2402   0.9836  -0.5476
 FLC  CB   C  CT     0   0.186  -0.0170   0.3018   0.0801
 FLC  CBC  C  C      0   0.402   0.0176  -1.1990  -0.2823
 FLC  CG   C  CH2    0  -0.608   1.2242   1.0219  -0.4560
 FLC  CGC  C  C      0   0.273   2.5960   0.5935   0.0779
 FLC  OA1  O  O      0  -0.613  -2.8367  -0.6842   0.0479
 FLC  OA2  O  OC    -1  -0.467  -3.4335   1.4499   0.2311
 FLC  OB1  O  O      0  -0.713  -0.0480  -2.0390   0.6281
 FLC  OB2  O  OC    -1  -0.495   0.0933  -1.4433  -1.5082
 FLC  OG1  O  O      0  -0.774   2.7903  -0.6149   0.3060
 FLC  OG2  O  OC    -1  -0.339   3.4540   1.5019   0.1660
 FLC  OHB  O  OH1    0  -0.720  -0.0739   0.4302   1.4931
 FLC  HA1  H  HCH2   0   0.231  -1.1442   2.0679  -0.4190
 FLC  HA2  H  HCH2   0   0.190  -1.2130   0.8105  -1.6283
 FLC  HG1  H  HCH2   0   0.220   1.2425   0.9016  -1.5452
 FLC  HG2  H  HCH2   0   0.192   1.1064   2.0999  -0.2974
 FLC  HOB  H  HOH1   0   0.403  -0.0987   1.3726   1.6878

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
 FLC  CAC  CA   single  1.534  0.020  1.534
 FLC  CAC  OA1  deloc   1.247  0.020  1.247
 FLC  CAC  OA2  deloc   1.252  0.020  1.252
 FLC  CA   CB   single  1.535  0.020  1.535
 FLC  CA   HA1  single  0.970  0.020  1.090
 FLC  CA   HA2  single  0.970  0.020  1.090
 FLC  CB   CBC  single  1.544  0.020  1.544
 FLC  CB   CG   single  1.532  0.020  1.532
 FLC  CB   OHB  single  1.420  0.020  1.420
 FLC  CBC  OB1  deloc   1.241  0.020  1.241
 FLC  CBC  OB2  deloc   1.252  0.020  1.252
 FLC  CG   CGC  single  1.533  0.020  1.533
 FLC  CG   HG1  single  0.970  0.020  1.090
 FLC  CG   HG2  single  0.970  0.020  1.090
 FLC  CGC  OG1  deloc   1.245  0.020  1.245
 FLC  CGC  OG2  deloc   1.253  0.020  1.253
 FLC  OHB  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
 FLC  OA2  CAC  OA1  125.73  3.000
 FLC  OA2  CAC  CA   116.51  3.000
 FLC  OA1  CAC  CA   117.71  3.000
 FLC  HA2  CA   HA1  105.66  3.000
 FLC  HA2  CA   CB   108.29  3.000
 FLC  HA1  CA   CB   108.77  3.000
 FLC  HA2  CA   CAC  107.97  3.000
 FLC  HA1  CA   CAC  108.98  3.000
 FLC  CB   CA   CAC  116.64  3.000
 FLC  OHB  CB   CG   109.77  3.000
 FLC  OHB  CB   CBC  108.80  3.000
 FLC  CG   CB   CBC  110.89  3.000
 FLC  OHB  CB   CA   109.57  3.000
 FLC  CG   CB   CA   107.09  3.000
 FLC  CBC  CB   CA   110.70  3.000
 FLC  OB2  CBC  OB1  126.13  3.000
 FLC  OB2  CBC  CB   114.88  3.000
 FLC  OB1  CBC  CB   118.99  3.000
 FLC  HG2  CG   HG1  104.69  3.000
 FLC  HG2  CG   CGC  108.70  3.000
 FLC  HG1  CG   CGC  107.49  3.000
 FLC  HG2  CG   CB   108.94  3.000
 FLC  HG1  CG   CB   108.04  3.000
 FLC  CGC  CG   CB   118.15  3.000
 FLC  OG2  CGC  OG1  125.74  3.000
 FLC  OG2  CGC  CG   115.77  3.000
 FLC  OG1  CGC  CG   118.34  3.000
 FLC  HOB  OHB  CB   106.90  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
 FLC  Var_01  CBC  CB   CA  CAC    65.96  30.0  3
 FLC  Var_02  OB1  CBC  CB  CA   -118.27  30.0  3
 FLC  Var_03  CGC  CG   CB  CA    176.44  30.0  3
 FLC  Var_04  OA1  CAC  CA  CB    -48.05  30.0  2
 FLC  Var_05  OG1  CGC  CG  CB     37.23  30.0  3

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
 FLC  plan-1  CAC  0.020
 FLC  plan-1  CA   0.020
 FLC  plan-1  OA1  0.020
 FLC  plan-1  OA2  0.020
 FLC  plan-2  CB   0.020
 FLC  plan-2  CBC  0.020
 FLC  plan-2  OB1  0.020
 FLC  plan-2  OB2  0.020
 FLC  plan-3  CG   0.020
 FLC  plan-3  CGC  0.020
 FLC  plan-3  OG1  0.020
 FLC  plan-3  OG2  0.020

