# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 22:44:47 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: (5R)-5-hydroxy-3-methylfuran-2(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C[C@H](O)OC1=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
 H3M  H3M  (5R)-5-hydroxy-3-methylfuran-2(5H)-one  ligand  14  8  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H3M
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
 H3M  O1  O  O     0  -0.422  -1.5532   1.5775  -0.2715
 H3M  C1  C  CR5   0   0.542  -0.6914   0.7414  -0.2401
 H3M  C4  C  CR5   0  -0.030  -0.8310  -0.7199  -0.0443
 H3M  C5  C  CH3   0  -0.724  -2.1512  -1.3622   0.1654
 H3M  C3  C  CR15  0  -0.308   0.3911  -1.2358  -0.0950
 H3M  C2  C  CR15  0   0.255   1.3991  -0.1563  -0.3364
 H3M  O2  O  O     0  -0.471   0.6055   1.0394  -0.3981
 H3M  O3  O  OH1   0  -0.634   2.3061  -0.0966   0.6915
 H3M  H2  H  HCH3  0   0.258  -2.6443  -0.9584   1.0507
 H3M  H3  H  HCH3  0   0.257  -2.8128  -1.1770  -0.6819
 H3M  H4  H  HCH3  0   0.257  -2.0491  -2.4376   0.2910
 H3M  H5  H  HCR5  0   0.289   0.6723  -2.2748   0.0038
 H3M  H7  H  HCR5  0   0.255   1.8844  -0.2594  -1.3125
 H3M  H8  H  HOH1  0   0.476   3.0890   0.3871   0.4056

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
 H3M  C5  C4  single  1.483  0.020  1.483
 H3M  C3  C4  double  1.328  0.020  1.328
 H3M  C3  C2  single  1.497  0.020  1.497
 H3M  C4  C1  single  1.481  0.020  1.481
 H3M  C2  O3  single  1.372  0.020  1.372
 H3M  C2  O2  single  1.436  0.020  1.436
 H3M  C1  O1  double  1.201  0.020  1.201
 H3M  C1  O2  single  1.340  0.020  1.340
 H3M  C5  H2  single  0.970  0.020  1.090
 H3M  C5  H3  single  0.970  0.020  1.090
 H3M  C5  H4  single  0.970  0.020  1.090
 H3M  C3  H5  single  0.930  0.020  1.080
 H3M  C2  H7  single  0.970  0.020  1.090
 H3M  O3  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
 H3M  O2  C1  C4  109.05  3.000
 H3M  O2  C1  O1  122.44  3.000
 H3M  C4  C1  O1  128.51  3.000
 H3M  C3  C4  C5  131.04  3.000
 H3M  C3  C4  C1  106.95  3.000
 H3M  C5  C4  C1  122.00  3.000
 H3M  H4  C5  H3  108.33  3.000
 H3M  H4  C5  H2  108.35  3.000
 H3M  H3  C5  H2  107.06  3.000
 H3M  H4  C5  C4  111.17  3.000
 H3M  H3  C5  C4  110.89  3.000
 H3M  H2  C5  C4  110.90  3.000
 H3M  H5  C3  C2  122.20  3.000
 H3M  H5  C3  C4  127.56  3.000
 H3M  C2  C3  C4  110.24  3.000
 H3M  H7  C2  O3  112.27  3.000
 H3M  H7  C2  O2  106.56  3.000
 H3M  O3  C2  O2  111.17  3.000
 H3M  H7  C2  C3  111.99  3.000
 H3M  O2  C2  C3  103.61  3.000
 H3M  O3  C2  C3  110.84  3.000
 H3M  C2  O2  C1  110.15  3.000
 H3M  H8  O3  C2  109.67  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
 H3M  Var_01  C2  C3  C4  C1   -0.47  30.0  1
 H3M  Var_02  O2  C1  C4  C3   -0.06  30.0  1
 H3M  Var_03  H2  C5  C4  C1  -59.30  30.0  3

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
 H3M  chir_01  C2  C3  O3  O2  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
 H3M  plan-1  O1  0.020
 H3M  plan-1  C1  0.020
 H3M  plan-1  C4  0.020
 H3M  plan-1  O2  0.020

