# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 08:13:37 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: tetrahydrofuran
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CCOC1
#
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
 FU1  FU1  'tetrahydrofuran          '  ligand  13  5  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FU1
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
 FU1  O1   O  O     0  -0.508  -1.2347   0.0262  -0.0653
 FU1  C2   C  CH2   0  -0.500   1.0095   0.6824   0.2241
 FU1  C3   C  CH2   0  -0.500   0.9742  -0.7873  -0.1805
 FU1  C4   C  CH2   0  -0.149  -0.3740   1.1490  -0.2074
 FU1  C5   C  CH2   0  -0.150  -0.4694  -1.1551   0.1352
 FU1  H2   H  HCH2  0   0.236   1.1333   0.7798   1.3051
 FU1  H2A  H  HCH2  0   0.248   1.8076   1.2475  -0.2567
 FU1  H3   H  HCH2  0   0.236   1.1773  -0.8954  -1.2483
 FU1  H3A  H  HCH2  0   0.248   1.6894  -1.4057   0.3608
 FU1  H4   H  HCH2  0   0.200  -0.3621   1.4821  -1.2523
 FU1  H4A  H  HCH2  0   0.220  -0.7511   1.9758   0.3998
 FU1  H5   H  HCH2  0   0.200  -0.5656  -1.4903   1.1749
 FU1  H5A  H  HCH2  0   0.219  -0.8536  -1.9522  -0.5065

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
 FU1  O1  C5   single  1.422  0.020  1.422
 FU1  O1  C4   single  1.422  0.020  1.422
 FU1  C4  C2   single  1.522  0.020  1.522
 FU1  C3  C2   single  1.525  0.020  1.525
 FU1  C2  H2   single  0.970  0.020  1.090
 FU1  C2  H2A  single  0.970  0.020  1.090
 FU1  C5  C3   single  1.523  0.020  1.523
 FU1  C3  H3   single  0.970  0.020  1.090
 FU1  C3  H3A  single  0.970  0.020  1.090
 FU1  C4  H4   single  0.970  0.020  1.090
 FU1  C4  H4A  single  0.970  0.020  1.090
 FU1  C5  H5   single  0.970  0.020  1.090
 FU1  C5  H5A  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
 FU1  C5   O1  C4  110.14  3.000
 FU1  H2A  C2  H2  107.90  3.000
 FU1  H2A  C2  C4  112.43  3.000
 FU1  H2   C2  C4  110.86  3.000
 FU1  H2A  C2  C3  113.56  3.000
 FU1  H2   C2  C3  110.56  3.000
 FU1  C4   C2  C3  101.48  3.000
 FU1  H3A  C3  H3  107.90  3.000
 FU1  H3A  C3  C5  112.47  3.000
 FU1  H3   C3  C5  110.80  3.000
 FU1  H3A  C3  C2  113.58  3.000
 FU1  H3   C3  C2  110.52  3.000
 FU1  C5   C3  C2  101.53  3.000
 FU1  H4A  C4  H4  107.65  3.000
 FU1  H4A  C4  C2  112.83  3.000
 FU1  H4   C4  C2  110.69  3.000
 FU1  H4A  C4  O1  109.45  3.000
 FU1  H4   C4  O1  109.97  3.000
 FU1  C2   C4  O1  106.25  3.000
 FU1  H5A  C5  H5  107.64  3.000
 FU1  H5A  C5  C3  112.81  3.000
 FU1  H5   C5  C3  110.70  3.000
 FU1  H5A  C5  O1  109.50  3.000
 FU1  H5   C5  O1  109.90  3.000
 FU1  C3   C5  O1  106.28  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
 FU1  Var_01  C2  C3  C5  O1   30.91  30.0  1
 FU1  Var_02  C5  C3  C2  C4  -36.84  30.0  1

