# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 23:41:03 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: 4-hydroxy-5-methylfuran-3(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(O)C(=O)CO1
#
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
 4XX  4XX  4-hydroxy-5-methylfuran-3(2H)-one  ligand  14  8  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4XX
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
 4XX  CAA  C  CH3   0  -0.743   2.4559   0.1630  -0.0074
 4XX  CAG  C  CR5   0   0.339   1.0087  -0.1301   0.0142
 4XX  OAE  O  O     0  -0.457   0.6546  -1.4237   0.1249
 4XX  CAD  C  CH2   0  -0.289  -0.7662  -1.4998   0.1109
 4XX  CAF  C  CR5   0   0.274  -1.2487  -0.0733  -0.0029
 4XX  OAB  O  O     0  -0.445  -2.4057   0.3072  -0.0495
 4XX  CAH  C  CR5   0   0.082  -0.0461   0.7135  -0.0528
 4XX  OAC  O  OH1   0  -0.630   0.0175   2.0578  -0.1404
 4XX  H1   H  HCH3  0   0.272   2.9499  -0.4056  -0.7968
 4XX  H2   H  HCH3  0   0.268   2.6370   1.2211  -0.1784
 4XX  H3   H  HCH3  0   0.274   2.9217  -0.1187   0.9389
 4XX  H4   H  HCH2  0   0.291  -1.0889  -2.1056  -0.7387
 4XX  H5   H  HCH2  0   0.290  -1.1143  -1.9732   1.0315
 4XX  H6   H  HOH1  0   0.474  -0.8527   2.3988  -0.3790

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
 4XX  OAB  CAF  double  1.219  0.020  1.219
 4XX  CAF  CAD  single  1.510  0.020  1.510
 4XX  CAF  CAH  single  1.438  0.020  1.438
 4XX  CAD  OAE  single  1.423  0.020  1.423
 4XX  OAC  CAH  single  1.349  0.020  1.349
 4XX  CAH  CAG  double  1.352  0.020  1.352
 4XX  OAE  CAG  single  1.346  0.020  1.346
 4XX  CAG  CAA  single  1.477  0.020  1.477
 4XX  CAA  H1   single  0.970  0.020  1.090
 4XX  CAA  H2   single  0.970  0.020  1.090
 4XX  CAA  H3   single  0.970  0.020  1.090
 4XX  CAD  H4   single  0.970  0.020  1.090
 4XX  CAD  H5   single  0.970  0.020  1.090
 4XX  OAC  H6   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
 4XX  H3   CAA  H2   108.45  3.000
 4XX  H3   CAA  H1   107.42  3.000
 4XX  H2   CAA  H1   108.54  3.000
 4XX  H3   CAA  CAG  110.75  3.000
 4XX  H2   CAA  CAG  111.03  3.000
 4XX  H1   CAA  CAG  110.54  3.000
 4XX  CAH  CAG  OAE  113.48  3.000
 4XX  OAE  CAG  CAA  116.74  3.000
 4XX  CAH  CAG  CAA  129.78  3.000
 4XX  CAD  OAE  CAG  108.26  3.000
 4XX  H5   CAD  H4   108.73  3.000
 4XX  H5   CAD  CAF  111.78  3.000
 4XX  H4   CAD  CAF  111.77  3.000
 4XX  H5   CAD  OAE  109.46  3.000
 4XX  H4   CAD  OAE  109.41  3.000
 4XX  CAF  CAD  OAE  105.61  3.000
 4XX  CAH  CAF  OAB  128.44  3.000
 4XX  CAH  CAF  CAD  104.61  3.000
 4XX  OAB  CAF  CAD  126.95  3.000
 4XX  OAC  CAH  CAF  125.95  3.000
 4XX  OAC  CAH  CAG  126.03  3.000
 4XX  CAF  CAH  CAG  108.01  3.000
 4XX  H6   OAC  CAH  109.02  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
 4XX  Var_01  CAD  CAF  CAH  CAG   0.31  30.0  1
 4XX  Var_02  CAH  CAF  CAD  OAE   0.31  30.0  1
 4XX  Var_03  CAF  CAH  CAG  OAE  -0.90  30.0  1
 4XX  Var_04  CAH  CAG  OAE  CAD   1.11  30.0  1
 4XX  Var_05  H1   CAA  CAG  OAE  54.97  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
 4XX  plan-1  CAD  0.020
 4XX  plan-1  CAF  0.020
 4XX  plan-1  OAB  0.020
 4XX  plan-1  CAH  0.020

