# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 12:48:47 2022
#   Inital geometry file: a 41 line input string
#   Ligand name: (1~{S},2~{S})-4,4-bis(fluoranyl)cyclopentane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1CC(F)(F)C[C@@H]1O
#
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
 R1E  R1E  (1~{S},2~{S})-4,4-bis(fluoranyl)cyclopentane-1,2-diol  ligand  17  9  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_R1E
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
 R1E  C   C  CR15  0  -0.018  21.7745  33.0301   -9.3174
 R1E  O1  O  OH1   0  -0.663  22.3558  32.7029  -10.5586
 R1E  C1  C  CH2   0  -0.572  20.5186  33.8526   -9.5841
 R1E  C2  C  CR5   0   0.754  19.3991  32.8284   -9.7744
 R1E  C3  C  CH2   0  -0.569  19.9780  31.4607   -9.4315
 R1E  C4  C  CR15  0  -0.024  21.2223  31.7741   -8.6155
 R1E  F2  F  F     0  -0.353  18.3231  33.1294   -8.9825
 R1E  F1  F  F     0  -0.353  18.8994  32.8483  -11.0480
 R1E  O2  O  OH1   0  -0.661  20.8163  32.0698   -7.2998
 R1E  H1  H  HCR5  0   0.236  22.4843  33.5689   -8.6756
 R1E  H2  H  HOH1  0   0.451  23.1116  32.1274  -10.4006
 R1E  H3  H  HCH2  0   0.272  20.6282  34.5086  -10.4483
 R1E  H4  H  HCH2  0   0.271  20.2960  34.4816   -8.7225
 R1E  H5  H  HCH2  0   0.273  19.2673  30.8177   -8.9112
 R1E  H6  H  HCH2  0   0.269  20.2723  30.9552  -10.3512
 R1E  H7  H  HCR5  0   0.235  21.9447  30.9472   -8.6365
 R1E  H8  H  HOH1  0   0.451  21.5862  32.3554   -6.7968

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
 R1E  F1  C2  single  1.368  0.020  1.368
 R1E  O1  C   single  1.409  0.020  1.409
 R1E  C2  C1  single  1.529  0.020  1.529
 R1E  C2  C3  single  1.524  0.020  1.524
 R1E  C2  F2  single  1.369  0.020  1.369
 R1E  C1  C   single  1.525  0.020  1.525
 R1E  C3  C4  single  1.521  0.020  1.521
 R1E  C   C4  single  1.541  0.020  1.541
 R1E  C4  O2  single  1.408  0.020  1.408
 R1E  C   H1  single  0.970  0.020  1.090
 R1E  O1  H2  single  0.850  0.020  0.980
 R1E  C1  H3  single  0.970  0.020  1.090
 R1E  C1  H4  single  0.970  0.020  1.090
 R1E  C3  H5  single  0.970  0.020  1.090
 R1E  C3  H6  single  0.970  0.020  1.090
 R1E  C4  H7  single  0.970  0.020  1.090
 R1E  O2  H8  single  0.850  0.020  0.980

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
 R1E  H1  C   C4  111.42  3.000
 R1E  H1  C   C1  111.71  3.000
 R1E  C4  C   C1  102.96  3.000
 R1E  H1  C   O1  111.23  3.000
 R1E  C4  C   O1  111.08  3.000
 R1E  C1  C   O1  108.12  3.000
 R1E  H2  O1  C   108.54  3.000
 R1E  H4  C1  H3  107.45  3.000
 R1E  H4  C1  C2  109.60  3.000
 R1E  H3  C1  C2  112.20  3.000
 R1E  H4  C1  C   109.96  3.000
 R1E  H3  C1  C   112.35  3.000
 R1E  C2  C1  C   105.27  3.000
 R1E  F1  C2  F2  104.37  3.000
 R1E  F2  C2  C3  111.44  3.000
 R1E  F1  C2  C3  111.17  3.000
 R1E  F2  C2  C1  110.86  3.000
 R1E  C3  C2  C1  107.15  3.000
 R1E  F1  C2  C1  111.93  3.000
 R1E  H6  C3  H5  107.77  3.000
 R1E  H6  C3  C4  109.11  3.000
 R1E  H5  C3  C4  113.50  3.000
 R1E  H6  C3  C2  109.20  3.000
 R1E  H5  C3  C2  112.89  3.000
 R1E  C4  C3  C2  104.28  3.000
 R1E  H7  C4  O2  111.45  3.000
 R1E  H7  C4  C3  111.89  3.000
 R1E  O2  C4  C3  107.98  3.000
 R1E  H7  C4  C   111.67  3.000
 R1E  O2  C4  C   110.96  3.000
 R1E  C3  C4  C   102.51  3.000
 R1E  H8  O2  C4  108.65  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
 R1E  Var_01  C3  C2  C1  C    7.49  30.0  1
 R1E  Var_02  C4  C3  C2  C1  18.81  30.0  1

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
 R1E  chir_01  C   O1  C1  C4  negativ
 R1E  chir_02  C4  O2  C   C3  positiv

