# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 05:20:26 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  15  8  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.501   1.0712   0.1084  -0.8019
 TFB  CA   C  CH1    0  -0.053  -0.0496   0.4515  -0.0139
 TFB  C    C  C      0   0.362   0.1250   0.0606   1.4571
 TFB  OXT  O  OC     0  -0.624  -0.8469   0.3577   2.1822
 TFB  CB   C  CH2    0  -0.478  -1.2443  -0.2386  -0.6975
 TFB  CG   C  CH2    0  -0.484  -0.7772  -0.4125  -2.1535
 TFB  CD   C  CH2    0  -0.177   0.6384   0.1771  -2.1415
 TFB  OB   O  O     -1  -0.600   1.1768  -0.5046   1.7987
 TFB  HA   H  HCH1   0   0.201  -0.2102   1.5419  -0.0630
 TFB  HB1  H  HCH2   0   0.233  -1.4544  -1.2067  -0.2393
 TFB  HB2  H  HCH2   0   0.234  -2.1497   0.3607  -0.6138
 TFB  HG1  H  HCH2   0   0.235  -0.7603  -1.4653  -2.4367
 TFB  HG2  H  HCH2   0   0.235  -1.4179   0.1046  -2.8680
 TFB  HD1  H  HCH2   0   0.225   1.3447  -0.3694  -2.7690
 TFB  HD2  H  HCH2   0   0.193   0.6168   1.2193  -2.4910

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  1.412  0.020  1.412
 TFB  OA  CD   single  1.409  0.020  1.409
 TFB  CA  C    single  1.532  0.020  1.532
 TFB  CA  CB   single  1.540  0.020  1.540
 TFB  CA  HA   single  0.970  0.020  1.090
 TFB  C   OXT  deloc   1.248  0.020  1.248
 TFB  C   OB   deloc   1.242  0.020  1.242
 TFB  CB  CG   single  1.539  0.020  1.539
 TFB  CB  HB1  single  0.970  0.020  1.090
 TFB  CB  HB2  single  0.970  0.020  1.090
 TFB  CG  CD   single  1.534  0.020  1.534
 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   105.95  3.000
 TFB  HA   CA  CB   108.08  3.000
 TFB  HA   CA  C    108.15  3.000
 TFB  CB   CA  C    113.60  3.000
 TFB  HA   CA  OA   109.31  3.000
 TFB  CB   CA  OA   105.02  3.000
 TFB  C    CA  OA   112.54  3.000
 TFB  OB   C   OXT  127.44  3.000
 TFB  OB   C   CA   118.47  3.000
 TFB  OXT  C   CA   114.09  3.000
 TFB  HB2  CB  HB1  107.20  3.000
 TFB  HB2  CB  CG   112.78  3.000
 TFB  HB1  CB  CG   110.82  3.000
 TFB  HB2  CB  CA   111.36  3.000
 TFB  HB1  CB  CA   111.13  3.000
 TFB  CG   CB  CA   103.61  3.000
 TFB  HG2  CG  HG1  107.27  3.000
 TFB  HG2  CG  CD   111.42  3.000
 TFB  HG1  CG  CD   111.03  3.000
 TFB  HG2  CG  CB   112.84  3.000
 TFB  HG1  CG  CB   111.07  3.000
 TFB  CD   CG  CB   103.25  3.000
 TFB  HD2  CD  HD1  107.73  3.000
 TFB  HD2  CD  CG   110.11  3.000
 TFB  HD1  CD  CG   113.59  3.000
 TFB  HD2  CD  OA   110.76  3.000
 TFB  HD1  CD  OA   108.87  3.000
 TFB  CG   CD  OA   105.79  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  Var_01  CB  CG  CD  OA   22.88  30.0  1
 TFB  Var_02  CG  CD  OA  CA  -39.93  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

