# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 03:37:31 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 3-(furan-2-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1occc1
#
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
 6O5  6O5  '3-(furan-2-yl)propanoic acid'  ligand  18  10  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6O5
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
 6O5  CAE  C  CR15  0  -0.394   2.1342   0.9506  -0.8147
 6O5  CAC  C  CR15  0  -0.331   3.3345   0.1900  -0.6542
 6O5  CAD  C  CR15  0  -0.018   3.0429  -0.7776   0.2435
 6O5  OAH  O  O     0  -0.416   1.7577  -0.6675   0.6457
 6O5  CAJ  C  CR5   0   0.382   1.2085   0.3866  -0.0008
 6O5  CAG  C  CH2   0  -0.537  -0.2176   0.6966   0.2716
 6O5  CAF  C  CH2   0  -0.582  -1.1518  -0.4134  -0.2021
 6O5  CAI  C  C     0   0.554  -2.6027  -0.0975   0.0333
 6O5  OAB  O  OH1   0  -0.596  -3.3936  -1.0790  -0.3872
 6O5  OAA  O  O     0  -0.444  -3.0202   0.9160   0.5356
 6O5  H1   H  HCR5  0   0.258   1.9825   1.8063  -1.4531
 6O5  H2   H  HCR5  0   0.260   4.2819   0.3457  -1.1442
 6O5  H3   H  HCR5  0   0.275   3.6193  -1.5784   0.6775
 6O5  H4   H  HCH2  0   0.263  -0.3652   0.8748   1.3402
 6O5  H5   H  HCH2  0   0.268  -0.4584   1.6310  -0.2364
 6O5  H6   H  HCH2  0   0.290  -1.0111  -0.6009  -1.2704
 6O5  H7   H  HCH2  0   0.288  -0.9206  -1.3578   0.2978
 6O5  H8   H  HOH1  0   0.480  -4.3211  -0.8479  -0.2292

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
 6O5  OAA  CAI  double    1.206  0.020  1.206
 6O5  CAI  OAB  single    1.329  0.020  1.329
 6O5  CAI  CAF  single    1.503  0.020  1.503
 6O5  CAF  CAG  single    1.526  0.020  1.526
 6O5  CAG  CAJ  single    1.485  0.020  1.485
 6O5  CAE  CAJ  aromatic  1.356  0.020  1.356
 6O5  CAE  CAC  aromatic  1.430  0.020  1.430
 6O5  CAJ  OAH  aromatic  1.353  0.020  1.353
 6O5  CAC  CAD  aromatic  1.352  0.020  1.352
 6O5  OAH  CAD  aromatic  1.351  0.020  1.351
 6O5  CAE  H1   single    0.930  0.020  1.080
 6O5  CAC  H2   single    0.930  0.020  1.080
 6O5  CAD  H3   single    0.930  0.020  1.080
 6O5  CAG  H4   single    0.970  0.020  1.090
 6O5  CAG  H5   single    0.970  0.020  1.090
 6O5  CAF  H6   single    0.970  0.020  1.090
 6O5  CAF  H7   single    0.970  0.020  1.090
 6O5  OAB  H8   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
 6O5  H1   CAE  CAJ  126.13  3.000
 6O5  H1   CAE  CAC  127.35  3.000
 6O5  CAJ  CAE  CAC  106.53  3.000
 6O5  H2   CAC  CAD  126.51  3.000
 6O5  H2   CAC  CAE  127.58  3.000
 6O5  CAD  CAC  CAE  105.92  3.000
 6O5  H3   CAD  OAH  116.70  3.000
 6O5  H3   CAD  CAC  133.15  3.000
 6O5  OAH  CAD  CAC  110.16  3.000
 6O5  CAJ  OAH  CAD  107.90  3.000
 6O5  CAG  CAJ  OAH  117.70  3.000
 6O5  OAH  CAJ  CAE  109.50  3.000
 6O5  CAG  CAJ  CAE  132.79  3.000
 6O5  H5   CAG  H4   106.62  3.000
 6O5  H5   CAG  CAF  110.08  3.000
 6O5  H4   CAG  CAF  109.83  3.000
 6O5  H5   CAG  CAJ  107.79  3.000
 6O5  H4   CAG  CAJ  110.07  3.000
 6O5  CAF  CAG  CAJ  112.28  3.000
 6O5  H7   CAF  H6   105.74  3.000
 6O5  H7   CAF  CAI  108.30  3.000
 6O5  H6   CAF  CAI  108.25  3.000
 6O5  H7   CAF  CAG  110.91  3.000
 6O5  H6   CAF  CAG  110.44  3.000
 6O5  CAI  CAF  CAG  112.91  3.000
 6O5  OAA  CAI  OAB  123.13  3.000
 6O5  OAB  CAI  CAF  111.69  3.000
 6O5  OAA  CAI  CAF  125.17  3.000
 6O5  H8   OAB  CAI  110.00  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
 6O5  CONST_01  CAD  OAH  CAJ  CAE     0.00   0.0  0
 6O5  CONST_02  OAH  CAD  CAC  CAE     0.00   0.0  0
 6O5  CONST_03  OAH  CAJ  CAE  CAC     0.00   0.0  0
 6O5  CONST_04  CAJ  OAH  CAD  CAC     0.00   0.0  0
 6O5  CONST_05  CAJ  CAE  CAC  CAD     0.00   0.0  0
 6O5  CONST_06  CAG  CAJ  CAE  CAC   180.00   0.0  0
 6O5  CONST_07  CAG  CAJ  OAH  CAD   180.00   0.0  0
 6O5  CONST_08  H3   CAD  CAC  CAE   180.00   0.0  0
 6O5  CONST_09  H1   CAE  CAC  CAD   180.00   0.0  0
 6O5  CONST_10  H2   CAC  CAD  OAH   180.00   0.0  0
 6O5  CONST_11  H8   OAB  CAI  CAF   180.00   0.0  0
 6O5  Var_01    CAF  CAG  CAJ  CAE   114.05  30.0  1
 6O5  Var_02    CAI  CAF  CAG  CAJ  -178.45  30.0  1
 6O5  Var_03    OAA  CAI  CAF  CAG     0.25  30.0  2

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
 6O5  plan-1  CAE  0.020
 6O5  plan-1  CAC  0.020
 6O5  plan-1  CAD  0.020
 6O5  plan-1  OAH  0.020
 6O5  plan-1  CAJ  0.020
 6O5  plan-1  CAG  0.020
 6O5  plan-1  H1   0.020
 6O5  plan-1  H2   0.020
 6O5  plan-1  H3   0.020
 6O5  plan-2  CAF  0.020
 6O5  plan-2  CAI  0.020
 6O5  plan-2  OAB  0.020
 6O5  plan-2  OAA  0.020
 6O5  plan-2  H8   0.020

