# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 22:11:22 2022
#   Inital geometry file: a 41 line input string
#   Ligand name: (1~{R},2~{R})-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
 RGN  RGN  (1~{R},2~{R})-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 PERFECT
;

data_comp_RGN
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
 RGN  C1  C  CH2   0  -0.616  19.4488  33.7791  -17.9097
 RGN  C2  C  CT    0   0.761  19.0541  33.0135  -19.1699
 RGN  C3  C  CH2   0  -0.604  19.5282  33.8340  -20.3635
 RGN  C4  C  CH1   0   0.033  20.5310  34.8154  -19.7705
 RGN  O1  O  OH1   0  -0.659  20.7140  35.9093  -20.6254
 RGN  C   C  CH1   0   0.025  19.9018  35.1507  -18.4212
 RGN  O   O  OH1   0  -0.661  20.8246  35.8129  -17.6004
 RGN  F   F  F     0  -0.351  19.6081  31.7619  -19.1769
 RGN  F1  F  F     0  -0.351  17.7052  32.7939  -19.2304
 RGN  H1  H  HCH2  0   0.275  18.6369  33.8300  -17.1842
 RGN  H2  H  HCH2  0   0.267  20.2953  33.2799  -17.4329
 RGN  H3  H  HCH2  0   0.267  18.6835  34.3979  -20.7669
 RGN  H4  H  HCH2  0   0.279  19.9333  33.2127  -21.1620
 RGN  H5  H  HCH1  0   0.215  21.4833  34.2960  -19.5799
 RGN  H6  H  HOH1  0   0.451  21.4011  36.4717  -20.2546
 RGN  H7  H  HCH1  0   0.216  19.0195  35.7793  -18.6096
 RGN  H8  H  HOH1  0   0.455  20.3572  36.1945  -16.8513

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
 RGN  O1  C4  single  1.400  0.020  1.400
 RGN  C3  C4  single  1.523  0.020  1.523
 RGN  C3  C2  single  1.524  0.020  1.524
 RGN  C4  C   single  1.526  0.020  1.526
 RGN  F   C2  single  1.369  0.020  1.369
 RGN  C2  F1  single  1.368  0.020  1.368
 RGN  C2  C1  single  1.526  0.020  1.526
 RGN  C   C1  single  1.532  0.020  1.532
 RGN  C   O   single  1.401  0.020  1.401
 RGN  C1  H1  single  0.970  0.020  1.090
 RGN  C1  H2  single  0.970  0.020  1.090
 RGN  C3  H3  single  0.970  0.020  1.090
 RGN  C3  H4  single  0.970  0.020  1.090
 RGN  C4  H5  single  0.970  0.020  1.090
 RGN  O1  H6  single  0.850  0.020  0.980
 RGN  C   H7  single  0.970  0.020  1.090
 RGN  O   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
 RGN  H2  C1  H1  107.94  3.000
 RGN  H2  C1  C   109.01  3.000
 RGN  H1  C1  C   113.61  3.000
 RGN  H2  C1  C2  109.37  3.000
 RGN  H1  C1  C2  112.35  3.000
 RGN  C   C1  C2  104.47  3.000
 RGN  F1  C2  F   104.60  3.000
 RGN  F1  C2  C3  111.01  3.000
 RGN  F   C2  C3  111.25  3.000
 RGN  F1  C2  C1  111.84  3.000
 RGN  F   C2  C1  110.99  3.000
 RGN  C3  C2  C1  107.22  3.000
 RGN  H4  C3  H3  108.12  3.000
 RGN  H4  C3  C4  114.07  3.000
 RGN  H3  C3  C4  108.67  3.000
 RGN  H4  C3  C2  112.49  3.000
 RGN  H3  C3  C2  109.06  3.000
 RGN  C4  C3  C2  104.29  3.000
 RGN  H5  C4  C   107.89  3.000
 RGN  H5  C4  O1  111.16  3.000
 RGN  C   C4  O1  114.96  3.000
 RGN  H5  C4  C3  109.43  3.000
 RGN  C   C4  C3  102.37  3.000
 RGN  O1  C4  C3  110.59  3.000
 RGN  H6  O1  C4  108.34  3.000
 RGN  H7  C   O   111.01  3.000
 RGN  H7  C   C4  107.76  3.000
 RGN  O   C   C4  110.50  3.000
 RGN  H7  C   C1  109.37  3.000
 RGN  O   C   C1  114.97  3.000
 RGN  C4  C   C1  102.73  3.000
 RGN  H8  O   C   108.89  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
 RGN  Var_01  C4  C3  C2  C1  16.43  30.0  1
 RGN  Var_02  C   C1  C2  C3  10.55  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
 RGN  chir_01  C4  O1  C3  C   positiv
 RGN  chir_02  C   O   C4  C1  negativ

