# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 22:27:06 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (2R,5S)-5-pentyltetrahydrofuran-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC[C@H]1CC[C@H](O)O1
#
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
 2LE  2LE  (2R,5S)-5-pentyltetrahydrofuran-2-ol  ligand  29  11  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2LE
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
 2LE  C1   C  CH1   0   0.296  -2.8148   0.5965   0.4451
 2LE  O1   O  OH1   0  -0.668  -3.3763   1.5645  -0.3866
 2LE  C2   C  CH2   0  -0.547  -3.3112  -0.7875   0.0195
 2LE  C3   C  CH2   0  -0.456  -2.0515  -1.6429   0.0296
 2LE  C4   C  CH1   0   0.058  -0.9833  -0.6199  -0.3301
 2LE  O4   O  O2    0  -0.520  -1.4086   0.5624   0.3440
 2LE  C5   C  CH2   0  -0.441   0.4247  -0.9759   0.0984
 2LE  C6   C  CH2   0  -0.416   1.4682   0.0689  -0.2801
 2LE  C7   C  CH2   0  -0.408   2.8815  -0.3276   0.1275
 2LE  C8   C  CH2   0  -0.418   3.9272   0.7151  -0.2485
 2LE  C9   C  CH3   0  -0.662   5.3386   0.3121   0.1553
 2LE  H1   H  HCH1  0   0.202  -3.0517   0.8161   1.4929
 2LE  H12  H  HCH2  0   0.256  -4.0989  -1.1598   0.6739
 2LE  H22  H  HCH2  0   0.244  -3.7216  -0.7265  -0.9914
 2LE  H3   H  HCH2  0   0.230  -1.8571  -2.0536   1.0243
 2LE  H4   H  HCH1  0   0.201  -0.9934  -0.4518  -1.4185
 2LE  H15  H  HCH2  0   0.215   0.4385  -1.1475   1.1802
 2LE  H25  H  HCH2  0   0.223   0.6842  -1.9321  -0.3679
 2LE  H16  H  HCH2  0   0.208   1.4359   0.2336  -1.3629
 2LE  H26  H  HCH2  0   0.216   1.2144   1.0274   0.1817
 2LE  H17  H  HCH2  0   0.207   2.9144  -0.4972   1.2096
 2LE  H27  H  HCH2  0   0.207   3.1424  -1.2854  -0.3364
 2LE  H18  H  HCH2  0   0.210   3.8910   0.8893  -1.3283
 2LE  H28  H  HCH2  0   0.210   3.6679   1.6698   0.2198
 2LE  H19  H  HCH3  0   0.226   6.0685   1.0734  -0.1229
 2LE  H29  H  HCH3  0   0.215   5.4141   0.1609   1.2339
 2LE  H39  H  HCH3  0   0.216   5.6355  -0.6202  -0.3282
 2LE  HO1  H  HOH1  0   0.455  -3.2295   2.4336   0.0009
 2LE  H3A  H  HCH2  0   0.245  -2.0907  -2.4723  -0.6759

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
 2LE  O1   C1   single  1.394  0.020  1.394
 2LE  H1   C1   single  0.970  0.020  1.090
 2LE  C1   C2   single  1.531  0.020  1.531
 2LE  C1   O4   single  1.410  0.020  1.410
 2LE  O1   HO1  single  0.850  0.020  0.980
 2LE  H12  C2   single  0.970  0.020  1.090
 2LE  C2   H22  single  0.970  0.020  1.090
 2LE  C2   C3   single  1.523  0.020  1.523
 2LE  H3   C3   single  0.970  0.020  1.090
 2LE  C3   C4   single  1.522  0.020  1.522
 2LE  C3   H3A  single  0.970  0.020  1.090
 2LE  O4   C4   single  1.426  0.020  1.426
 2LE  C4   H4   single  0.970  0.020  1.090
 2LE  C4   C5   single  1.514  0.020  1.514
 2LE  H25  C5   single  0.970  0.020  1.090
 2LE  C5   H15  single  0.970  0.020  1.090
 2LE  C5   C6   single  1.524  0.020  1.524
 2LE  C6   H16  single  0.970  0.020  1.090
 2LE  C6   H26  single  0.970  0.020  1.090
 2LE  C6   C7   single  1.523  0.020  1.523
 2LE  C8   C7   single  1.524  0.020  1.524
 2LE  C7   H17  single  0.970  0.020  1.090
 2LE  C7   H27  single  0.970  0.020  1.090
 2LE  C9   C8   single  1.522  0.020  1.522
 2LE  H18  C8   single  0.970  0.020  1.090
 2LE  C8   H28  single  0.970  0.020  1.090
 2LE  H19  C9   single  0.970  0.020  1.090
 2LE  C9   H29  single  0.970  0.020  1.090
 2LE  C9   H39  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
 2LE  H1   C1  O4   106.79  3.000
 2LE  O4   C1  C2   106.36  3.000
 2LE  H1   C1  C2   112.14  3.000
 2LE  O4   C1  O1   112.05  3.000
 2LE  C2   C1  O1   109.35  3.000
 2LE  H1   C1  O1   110.12  3.000
 2LE  HO1  O1  C1   108.98  3.000
 2LE  H22  C2  H12  107.65  3.000
 2LE  H22  C2  C3   110.38  3.000
 2LE  H12  C2  C3   113.71  3.000
 2LE  C3   C2  C1   103.76  3.000
 2LE  H22  C2  C1   109.18  3.000
 2LE  H12  C2  C1   112.11  3.000
 2LE  H3A  C3  H3   108.03  3.000
 2LE  H3A  C3  C4   112.57  3.000
 2LE  H3   C3  C4   110.04  3.000
 2LE  H3A  C3  C2   113.17  3.000
 2LE  C4   C3  C2   101.62  3.000
 2LE  H3   C3  C2   111.35  3.000
 2LE  H4   C4  C5   108.91  3.000
 2LE  C5   C4  O4   109.79  3.000
 2LE  H4   C4  O4   109.75  3.000
 2LE  C5   C4  C3   115.32  3.000
 2LE  H4   C4  C3   109.25  3.000
 2LE  O4   C4  C3   103.66  3.000
 2LE  C4   O4  C1   110.57  3.000
 2LE  H25  C5  H15  106.31  3.000
 2LE  H15  C5  C6   110.11  3.000
 2LE  H25  C5  C6   109.31  3.000
 2LE  C6   C5  C4   113.90  3.000
 2LE  H15  C5  C4   109.15  3.000
 2LE  H25  C5  C4   107.77  3.000
 2LE  H26  C6  H16  106.18  3.000
 2LE  H26  C6  C7   109.29  3.000
 2LE  H16  C6  C7   109.32  3.000
 2LE  C7   C6  C5   112.97  3.000
 2LE  H26  C6  C5   109.69  3.000
 2LE  H16  C6  C5   109.16  3.000
 2LE  H27  C7  H17  106.00  3.000
 2LE  H27  C7  C8   109.28  3.000
 2LE  H17  C7  C8   109.21  3.000
 2LE  H27  C7  C6   109.58  3.000
 2LE  H17  C7  C6   109.41  3.000
 2LE  C8   C7  C6   113.11  3.000
 2LE  H28  C8  H18  105.99  3.000
 2LE  H28  C8  C9   109.70  3.000
 2LE  H18  C8  C9   109.54  3.000
 2LE  H28  C8  C7   109.19  3.000
 2LE  H18  C8  C7   109.25  3.000
 2LE  C9   C8  C7   112.93  3.000
 2LE  H39  C9  H29  107.49  3.000
 2LE  H39  C9  H19  107.52  3.000
 2LE  H29  C9  H19  107.60  3.000
 2LE  H39  C9  C8   111.15  3.000
 2LE  H29  C9  C8   111.27  3.000
 2LE  H19  C9  C8   111.59  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
 2LE  Var_01  C4   C3  C2  C1   -30.78  30.0  1
 2LE  Var_02  C7   C6  C5  C4  -178.46  30.0  3
 2LE  Var_03  C8   C7  C6  C5  -179.96  30.0  3
 2LE  Var_04  C9   C8  C7  C6  -179.75  30.0  1
 2LE  Var_05  H19  C9  C8  C7  -179.95  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
 2LE  chir_01  C1  O1  C2  O4  negativ
 2LE  chir_02  C4  O4  C3  C5  positiv

