# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:45:56 2022
#   Inital geometry file: a 49 line input string
#   Ligand name: [(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[C@@H]1OC(=O)C=C1
#
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
 MUC  MUC  '[(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid'  ligand  15  10  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MUC
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
 MUC  C1   C  C      0   0.427  -2.1878   0.1463  -0.0648
 MUC  O1   O  OC    -1  -0.612  -2.9800   0.3364  -1.0060
 MUC  O2   O  O      0  -0.603  -2.2366   0.6482   1.0738
 MUC  C4   C  C1     0  -0.168   1.2810  -1.6053   0.2550
 MUC  C5   C  C1     0  -0.397   2.3604  -0.9667  -0.1848
 MUC  C6   C  C      0   0.534   2.0475   0.4679  -0.2198
 MUC  O6   O  O      0  -0.450   2.7396   1.3984  -0.5464
 MUC  O3   O  O2     0  -0.453   0.7836   0.6351   0.1964
 MUC  C3   C  CH1    0  -0.015   0.1866  -0.6280   0.5130
 MUC  C2   C  CH2    0  -0.600  -1.0471  -0.8578  -0.3355
 MUC  H3   H  HCH1   0   0.272  -0.0899  -0.6151   1.5713
 MUC  H2   H  HCH2   0   0.255  -1.4217  -1.8625  -0.1093
 MUC  H2A  H  HCH2   0   0.236  -0.7760  -0.8660  -1.3943
 MUC  H4   H  H      0   0.292   1.1578  -2.6685   0.4031
 MUC  H5   H  H      0   0.284   3.3154  -1.3754  -0.4754

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
 MUC  C1  O1   deloc   1.245  0.020  1.245
 MUC  C1  O2   deloc   1.245  0.020  1.245
 MUC  C1  C2   single  1.544  0.020  1.544
 MUC  C4  C5   double  1.329  0.020  1.329
 MUC  C4  C3   single  1.490  0.020  1.490
 MUC  C5  C6   single  1.469  0.020  1.469
 MUC  C6  O6   double  1.205  0.020  1.205
 MUC  C6  O3   single  1.341  0.020  1.341
 MUC  O3  C3   single  1.433  0.020  1.433
 MUC  C3  C2   single  1.515  0.020  1.515
 MUC  C4  H4   single  0.930  0.020  1.080
 MUC  C5  H5   single  0.930  0.020  1.080
 MUC  C3  H3   single  0.970  0.020  1.090
 MUC  C2  H2   single  0.970  0.020  1.090
 MUC  C2  H2A  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
 MUC  C2   C1  O2  116.84  3.000
 MUC  C2   C1  O1  115.92  3.000
 MUC  O2   C1  O1  127.22  3.000
 MUC  H4   C4  C3  122.55  3.000
 MUC  H4   C4  C5  127.64  3.000
 MUC  C3   C4  C5  109.80  3.000
 MUC  H5   C5  C6  123.52  3.000
 MUC  H5   C5  C4  128.77  3.000
 MUC  C6   C5  C4  107.71  3.000
 MUC  O3   C6  O6  121.95  3.000
 MUC  O3   C6  C5  108.37  3.000
 MUC  O6   C6  C5  129.68  3.000
 MUC  C3   O3  C6  110.57  3.000
 MUC  H3   C3  C2  109.74  3.000
 MUC  H3   C3  O3  107.98  3.000
 MUC  C2   C3  O3  110.45  3.000
 MUC  H3   C3  C4  111.16  3.000
 MUC  C2   C3  C4  113.69  3.000
 MUC  O3   C3  C4  103.53  3.000
 MUC  H2A  C2  H2  106.13  3.000
 MUC  H2A  C2  C3  109.98  3.000
 MUC  H2   C2  C3  107.57  3.000
 MUC  H2A  C2  C1  110.98  3.000
 MUC  H2   C2  C1  107.92  3.000
 MUC  C3   C2  C1  113.89  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
 MUC  Var_01  O3  C6  C5  C4   -0.29  30.0  1
 MUC  Var_02  C3  C4  C5  C6    0.96  30.0  1
 MUC  Var_03  C3  C2  C1  O1  154.39  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
 MUC  chir_01  C3  C4  O3  C2  negativ

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
 MUC  plan-1  C1  0.020
 MUC  plan-1  O1  0.020
 MUC  plan-1  O2  0.020
 MUC  plan-1  C2  0.020
 MUC  plan-2  C5  0.020
 MUC  plan-2  C6  0.020
 MUC  plan-2  O6  0.020
 MUC  plan-2  O3  0.020

