# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 08:39:25 2022
#   Inital geometry file: a 34 line input string
#   Ligand name: dihydrofuran-2(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CCCO1
#
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
 GBL  GBL  'dihydrofuran-2(3H)-one   '  ligand  12  6  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GBL
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
 GBL  CA    C  CH2   0  -0.612   0.0688   1.2362  -0.0657
 GBL  C     C  C     0   0.552  -0.8061   0.0189   0.0977
 GBL  O     O  O     0  -0.440  -1.9954  -0.0363   0.2596
 GBL  CB    C  CH2   0  -0.499   1.4673   0.6932   0.1892
 GBL  CG    C  CH2   0  -0.177   1.3169  -0.7656  -0.2257
 GBL  OD    O  O2    0  -0.442  -0.0615  -1.0859   0.0258
 GBL  HAC1  H  HCH2  0   0.293  -0.0476   1.6021  -1.0904
 GBL  HAC2  H  HCH2  0   0.292  -0.2416   2.0356   0.6046
 GBL  HBC1  H  HCH2  0   0.269   2.2432   1.1993  -0.3809
 GBL  HBC2  H  HCH2  0   0.261   1.7193   0.7679   1.2476
 GBL  HGC1  H  HCH2  0   0.245   1.5181  -0.9105  -1.2888
 GBL  HGC2  H  HCH2  0   0.258   1.9355  -1.4533   0.3467

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
 GBL  CA  C     single  1.508  0.020  1.508
 GBL  CA  CB    single  1.522  0.020  1.522
 GBL  CA  HAC1  single  0.970  0.020  1.090
 GBL  CA  HAC2  single  0.970  0.020  1.090
 GBL  C   O     double  1.202  0.020  1.202
 GBL  C   OD    single  1.334  0.020  1.334
 GBL  CB  CG    single  1.524  0.020  1.524
 GBL  CB  HBC1  single  0.970  0.020  1.090
 GBL  CB  HBC2  single  0.970  0.020  1.090
 GBL  CG  OD    single  1.437  0.020  1.437
 GBL  CG  HGC1  single  0.970  0.020  1.090
 GBL  CG  HGC2  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
 GBL  HAC2  CA  HAC1  107.50  3.000
 GBL  HAC2  CA  CB    114.90  3.000
 GBL  HAC1  CA  CB    111.96  3.000
 GBL  HAC2  CA  C     111.14  3.000
 GBL  HAC1  CA  C     108.04  3.000
 GBL  CB    CA  C     103.12  3.000
 GBL  OD    C   O     121.44  3.000
 GBL  OD    C   CA    109.80  3.000
 GBL  O     C   CA    128.76  3.000
 GBL  HBC2  CB  HBC1  108.18  3.000
 GBL  HBC2  CB  CG    110.65  3.000
 GBL  HBC1  CB  CG    111.90  3.000
 GBL  HBC2  CB  CA    110.52  3.000
 GBL  HBC1  CB  CA    113.68  3.000
 GBL  CG    CB  CA    101.85  3.000
 GBL  HGC2  CG  HGC1  108.89  3.000
 GBL  HGC2  CG  OD    108.20  3.000
 GBL  HGC1  CG  OD    108.52  3.000
 GBL  HGC2  CG  CB    113.94  3.000
 GBL  HGC1  CG  CB    111.96  3.000
 GBL  OD    CG  CB    105.08  3.000
 GBL  CG    OD  C     111.11  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
 GBL  Var_01  CG  CB  CA  C    27.30  30.0  1
 GBL  Var_02  CB  CG  OD  C    20.10  30.0  1
 GBL  Var_03  OD  C   CA  CB  -17.01  30.0  1

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
 GBL  plan-1  CA  0.020
 GBL  plan-1  C   0.020
 GBL  plan-1  O   0.020
 GBL  plan-1  OD  0.020

