# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 22:58:11 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: (2S)-tetrahydrofuran-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CCCO1
#
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
 TFB  TFB  '(2S)-tetrahydrofuran-2-carboxylic acid'  ligand  16  8  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TFB
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
 TFB  OA   O  O2    0  -0.493   0.8185   0.9811  -0.8722
 TFB  CA   C  CH1   0  -0.075  -0.2217   0.8155   0.0506
 TFB  C    C  C     0   0.516   0.1918  -0.1656   1.1329
 TFB  OXT  O  OH1   0  -0.594  -0.6372  -0.1162   2.1686
 TFB  CB   C  CH2   0  -0.495  -1.4111   0.2727  -0.7497
 TFB  CG   C  CH2   0  -0.516  -0.7029  -0.5865  -1.7912
 TFB  CD   C  CH2   0  -0.150   0.5823   0.1966  -2.0409
 TFB  OB   O  O     0  -0.433   1.1354  -0.9087   1.0605
 TFB  HA   H  HCH1  0   0.283  -0.4520   1.7781   0.5179
 TFB  HB   H  HOH1  0   0.483  -0.3777  -0.7665   2.8387
 TFB  HB1  H  HCH2  0   0.265  -2.1317  -0.2776  -0.1462
 TFB  HB2  H  HCH2  0   0.262  -1.9371   1.1053  -1.2199
 TFB  HG1  H  HCH2  0   0.248  -0.4890  -1.5801  -1.3932
 TFB  HG2  H  HCH2  0   0.260  -1.2872  -0.7133  -2.7014
 TFB  HD1  H  HCH2  0   0.225   1.4388  -0.4558  -2.2235
 TFB  HD2  H  HCH2  0   0.216   0.4775   0.8657  -2.9000

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
 TFB  OA   CA   single  1.400  0.020  1.400
 TFB  OA   CD   single  1.427  0.020  1.427
 TFB  CA   C    single  1.518  0.020  1.518
 TFB  CA   CB   single  1.533  0.020  1.533
 TFB  CA   HA   single  0.970  0.020  1.090
 TFB  C    OXT  single  1.327  0.020  1.327
 TFB  C    OB   double  1.203  0.020  1.203
 TFB  OXT  HB   single  0.850  0.020  0.980
 TFB  CB   CG   single  1.525  0.020  1.525
 TFB  CB   HB1  single  0.970  0.020  1.090
 TFB  CB   HB2  single  0.970  0.020  1.090
 TFB  CG   CD   single  1.526  0.020  1.526
 TFB  CG   HG1  single  0.970  0.020  1.090
 TFB  CG   HG2  single  0.970  0.020  1.090
 TFB  CD   HD1  single  0.970  0.020  1.090
 TFB  CD   HD2  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
 TFB  CD   OA   CA   110.59  3.000
 TFB  HA   CA   CB   111.78  3.000
 TFB  HA   CA   C    108.74  3.000
 TFB  CB   CA   C    110.78  3.000
 TFB  HA   CA   OA   109.49  3.000
 TFB  CB   CA   OA   105.91  3.000
 TFB  C    CA   OA   110.12  3.000
 TFB  OB   C    OXT  124.03  3.000
 TFB  OB   C    CA   124.73  3.000
 TFB  OXT  C    CA   111.23  3.000
 TFB  HB   OXT  C    110.32  3.000
 TFB  HB2  CB   HB1  107.77  3.000
 TFB  HB2  CB   CG   111.07  3.000
 TFB  HB1  CB   CG   113.65  3.000
 TFB  HB2  CB   CA   109.20  3.000
 TFB  HB1  CB   CA   113.77  3.000
 TFB  CG   CB   CA   101.29  3.000
 TFB  HG2  CG   HG1  107.69  3.000
 TFB  HG2  CG   CD   112.02  3.000
 TFB  HG1  CG   CD   111.21  3.000
 TFB  HG2  CG   CB   112.79  3.000
 TFB  HG1  CG   CB   110.79  3.000
 TFB  CD   CG   CB   102.35  3.000
 TFB  HD2  CD   HD1  108.02  3.000
 TFB  HD2  CD   CG   111.21  3.000
 TFB  HD1  CD   CG   112.42  3.000
 TFB  HD2  CD   OA   108.82  3.000
 TFB  HD1  CD   OA   109.60  3.000
 TFB  CG   CD   OA   106.71  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
 TFB  CONST_01  HB  OXT  C   CA  180.00   0.0  0
 TFB  Var_01    CB  CG   CD  OA   24.15  30.0  1
 TFB  Var_02    CG  CD   OA  CA   -2.88  30.0  1

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
 TFB  chir_01  CA  OA  C  CB  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
 TFB  plan-1  CA   0.020
 TFB  plan-1  C    0.020
 TFB  plan-1  OXT  0.020
 TFB  plan-1  OB   0.020
 TFB  plan-1  HB   0.020

