# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 21:57:14 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: tetrahydro-2H-pyran
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CCOCC1
#
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
 PYE  PYE  'tetrahydro-2H-pyran      '  ligand  16  6  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PYE
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
 PYE  C1   C  CH2   0  -0.177  -1.1624  -0.2620   0.7491
 PYE  C2   C  CH2   0  -0.455  -1.2536   0.2233  -0.6888
 PYE  C3   C  CH2   0  -0.446  -0.0103  -0.1969  -1.4666
 PYE  C4   C  CH2   0  -0.455   1.2457   0.2282  -0.7122
 PYE  C5   C  CH2   0  -0.177   1.1828  -0.2578   0.7272
 PYE  O5   O  O2    0  -0.488   0.0154   0.1887   1.3856
 PYE  H11  H  HCH2  0   0.231  -2.0027   0.1067   1.3406
 PYE  H12  H  HCH2  0   0.191  -1.2055  -1.3620   0.7677
 PYE  H21  H  HCH2  0   0.220  -1.3524   1.3131  -0.7019
 PYE  H22  H  HCH2  0   0.232  -2.1583  -0.1826  -1.1478
 PYE  H31  H  HCH2  0   0.215  -0.0094  -1.2858  -1.5847
 PYE  H32  H  HCH2  0   0.235  -0.0207   0.2275  -2.4724
 PYE  H41  H  HCH2  0   0.232   2.1428  -0.1748  -1.1882
 PYE  H42  H  HCH2  0   0.220   1.3399   1.3184  -0.7268
 PYE  H51  H  HCH2  0   0.231   2.0326   0.1127   1.3040
 PYE  H52  H  HCH2  0   0.191   1.2298  -1.3578   0.7435

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
 PYE  C1  C2   single  1.520  0.020  1.520
 PYE  C1  O5   single  1.413  0.020  1.413
 PYE  C1  H11  single  0.970  0.020  1.090
 PYE  C1  H12  single  0.970  0.020  1.090
 PYE  C2  C3   single  1.526  0.020  1.526
 PYE  C2  H21  single  0.970  0.020  1.090
 PYE  C2  H22  single  0.970  0.020  1.090
 PYE  C3  C4   single  1.526  0.020  1.526
 PYE  C3  H31  single  0.970  0.020  1.090
 PYE  C3  H32  single  0.970  0.020  1.090
 PYE  C4  C5   single  1.520  0.020  1.520
 PYE  C4  H41  single  0.970  0.020  1.090
 PYE  C4  H42  single  0.970  0.020  1.090
 PYE  C5  O5   single  1.413  0.020  1.413
 PYE  C5  H51  single  0.970  0.020  1.090
 PYE  C5  H52  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
 PYE  H12  C1  H11  107.35  3.000
 PYE  H12  C1  O5   110.11  3.000
 PYE  H11  C1  O5   106.85  3.000
 PYE  H12  C1  C2   109.42  3.000
 PYE  H11  C1  C2   111.00  3.000
 PYE  O5   C1  C2   111.98  3.000
 PYE  H22  C2  H21  106.87  3.000
 PYE  H22  C2  C3   111.00  3.000
 PYE  H21  C2  C3   109.99  3.000
 PYE  H22  C2  C1   109.17  3.000
 PYE  H21  C2  C1   109.54  3.000
 PYE  C3   C2  C1   110.21  3.000
 PYE  H32  C3  H31  106.69  3.000
 PYE  H32  C3  C4   110.80  3.000
 PYE  H31  C3  C4   109.25  3.000
 PYE  H32  C3  C2   110.78  3.000
 PYE  H31  C3  C2   109.24  3.000
 PYE  C4   C3  C2   110.00  3.000
 PYE  H42  C4  H41  106.91  3.000
 PYE  H42  C4  C5   109.55  3.000
 PYE  H41  C4  C5   109.18  3.000
 PYE  H42  C4  C3   109.99  3.000
 PYE  H41  C4  C3   110.96  3.000
 PYE  C5   C4  C3   110.18  3.000
 PYE  H52  C5  H51  107.33  3.000
 PYE  H52  C5  O5   110.13  3.000
 PYE  H51  C5  O5   106.84  3.000
 PYE  H52  C5  C4   109.36  3.000
 PYE  H51  C5  C4   111.07  3.000
 PYE  O5   C5  C4   111.99  3.000
 PYE  C5   O5  C1   112.22  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
 PYE  Var_01  C4  C3  C2  C1  -51.72  30.0  1
 PYE  Var_02  C4  C5  O5  C1   59.81  30.0  1
 PYE  Var_03  C5  C4  C3  C2   51.72  30.0  1
 PYE  Var_04  O5  C1  C2  C3   55.64  30.0  1
 PYE  Var_05  O5  C5  C4  C3  -55.66  30.0  1

