# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 21:09:18 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 5-methylfuran-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1oc(cc1)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
 2K1  2K1  '5-methylfuran-2-carboxylic acid'  ligand  15  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2K1
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
 2K1  O   O  O     0  -0.445  -2.6089  -0.7280  -0.0220
 2K1  C5  C  C     0   0.456  -1.7129   0.0841  -0.0433
 2K1  O1  O  OH1   0  -0.597  -1.8927   1.3962  -0.1043
 2K1  C4  C  CR5   0   0.214  -0.3096  -0.2949  -0.0041
 2K1  C3  C  CR15  0  -0.289   0.2621  -1.5273   0.0610
 2K1  C2  C  CR15  0  -0.368   1.6617  -1.3090   0.0725
 2K1  O2  O  O     0  -0.416   0.6510   0.6582  -0.0331
 2K1  C1  C  CR5   0   0.367   1.8426   0.0408   0.0133
 2K1  C   C  CH3   0  -0.755   3.0569   0.8856  -0.0085
 2K1  H1  H  HOH1  0   0.491  -2.8404   1.5966  -0.1308
 2K1  H2  H  HCR5  0   0.278  -0.2554  -2.4723   0.0965
 2K1  H3  H  HCR5  0   0.272   2.4404  -2.0523   0.1187
 2K1  H4  H  HCH3  0   0.264   3.1055   1.4900  -0.9158
 2K1  H5  H  HCH3  0   0.264   3.0855   1.5650   0.8449
 2K1  H6  H  HCH3  0   0.263   3.9439   0.2577   0.0286

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
 2K1  O   C5  double    1.209  0.020  1.209
 2K1  O1  C5  single    1.326  0.020  1.326
 2K1  C5  C4  single    1.454  0.020  1.454
 2K1  C4  C3  aromatic  1.360  0.020  1.360
 2K1  C4  O2  aromatic  1.354  0.020  1.354
 2K1  C3  C2  aromatic  1.417  0.020  1.417
 2K1  O2  C1  aromatic  1.343  0.020  1.343
 2K1  C2  C1  aromatic  1.363  0.020  1.363
 2K1  C1  C   single    1.479  0.020  1.479
 2K1  O1  H1  single    0.850  0.020  0.980
 2K1  C3  H2  single    0.930  0.020  1.080
 2K1  C2  H3  single    0.930  0.020  1.080
 2K1  C   H4  single    0.970  0.020  1.090
 2K1  C   H5  single    0.970  0.020  1.090
 2K1  C   H6  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
 2K1  C4  C5  O1  112.96  3.000
 2K1  C4  C5  O   122.65  3.000
 2K1  O1  C5  O   124.39  3.000
 2K1  H1  O1  C5  109.79  3.000
 2K1  O2  C4  C3  109.93  3.000
 2K1  O2  C4  C5  120.05  3.000
 2K1  C3  C4  C5  130.03  3.000
 2K1  H2  C3  C2  127.53  3.000
 2K1  H2  C3  C4  126.45  3.000
 2K1  C2  C3  C4  106.02  3.000
 2K1  H3  C2  C1  126.09  3.000
 2K1  H3  C2  C3  127.45  3.000
 2K1  C1  C2  C3  106.46  3.000
 2K1  C1  O2  C4  107.77  3.000
 2K1  C   C1  O2  117.73  3.000
 2K1  C   C1  C2  132.45  3.000
 2K1  O2  C1  C2  109.82  3.000
 2K1  H6  C   H5  108.15  3.000
 2K1  H6  C   H4  108.17  3.000
 2K1  H5  C   H4  107.72  3.000
 2K1  H6  C   C1  109.83  3.000
 2K1  H5  C   C1  111.44  3.000
 2K1  H4  C   C1  111.41  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
 2K1  CONST_01  C1  C2  C3  C4    0.00   0.0  0
 2K1  CONST_02  C2  C1  O2  C4    0.00   0.0  0
 2K1  CONST_03  C1  O2  C4  C3    0.00   0.0  0
 2K1  CONST_04  O2  C1  C2  C3    0.00   0.0  0
 2K1  CONST_05  O2  C4  C3  C2    0.00   0.0  0
 2K1  CONST_06  C2  C3  C4  C5  180.00   0.0  0
 2K1  CONST_07  C1  O2  C4  C5  180.00   0.0  0
 2K1  CONST_08  C   C1  O2  C4  180.00   0.0  0
 2K1  CONST_09  C   C1  C2  C3  180.00   0.0  0
 2K1  CONST_10  H3  C2  C3  C4  180.00   0.0  0
 2K1  CONST_11  H2  C3  C4  O2  180.00   0.0  0
 2K1  CONST_12  H1  O1  C5  C4  180.00   0.0  0
 2K1  Var_01    C3  C4  C5  O    -0.10  30.0  2
 2K1  Var_02    H4  C   C1  C2  120.05  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
 2K1  plan-1  C5  0.020
 2K1  plan-1  C4  0.020
 2K1  plan-1  C3  0.020
 2K1  plan-1  C2  0.020
 2K1  plan-1  O2  0.020
 2K1  plan-1  C1  0.020
 2K1  plan-1  C   0.020
 2K1  plan-1  H2  0.020
 2K1  plan-1  H3  0.020
 2K1  plan-2  O   0.020
 2K1  plan-2  C5  0.020
 2K1  plan-2  O1  0.020
 2K1  plan-2  C4  0.020
 2K1  plan-2  H1  0.020

