# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 20:56:39 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: (2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)O[C@H](Cl)C(F)(F)F
#
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
 4LE  4LE  (2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane  ligand  12  10  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_4LE
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
 4LE  C01  C   CT    0   1.015   1.4787   0.3215  -0.0132
 4LE  C02  C   CH1   0  -0.215   0.0479  -0.1696  -0.2163
 4LE  O01  O   O2    0  -0.459  -0.7254   0.4536   0.7494
 4LE  C03  C   CH1   0   0.684  -2.0092   0.7905   0.4341
 4LE  F01  F   F     0  -0.292   1.9190   0.0571   1.2133
 4LE  F02  F   F     0  -0.291   2.3006  -0.2555  -0.8850
 4LE  F03  F   F     0  -0.293   1.5368   1.6390  -0.1974
 4LE  CL1  CL  CL    0  -0.082   0.0262  -1.9394  -0.0035
 4LE  F04  F   F     0  -0.326  -2.0327   1.6813  -0.5797
 4LE  F05  F   F     0  -0.325  -2.6958  -0.2859   0.0014
 4LE  H1   H   HCH1  0   0.347  -0.2627   0.0389  -1.2427
 4LE  H2   H   HCH1  0   0.238  -2.4771   1.2123   1.3198

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
 4LE  F01  C01  single  1.330  0.020  1.330
 4LE  F03  C01  single  1.332  0.020  1.332
 4LE  F04  C03  single  1.350  0.020  1.350
 4LE  F02  C01  single  1.330  0.020  1.330
 4LE  C01  C02  single  1.526  0.020  1.526
 4LE  C03  F05  single  1.348  0.020  1.348
 4LE  C03  O01  single  1.364  0.020  1.364
 4LE  O01  C02  single  1.385  0.020  1.385
 4LE  C02  CL1  single  1.783  0.020  1.783
 4LE  C02  H1   single  0.970  0.020  1.090
 4LE  C03  H2   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
 4LE  F03  C01  F02  108.16  3.000
 4LE  F02  C01  F01  108.29  3.000
 4LE  F03  C01  F01  108.05  3.000
 4LE  F02  C01  C02  110.64  3.000
 4LE  F03  C01  C02  109.93  3.000
 4LE  F01  C01  C02  111.67  3.000
 4LE  H1   C02  CL1  107.35  3.000
 4LE  H1   C02  O01  114.23  3.000
 4LE  CL1  C02  O01  110.89  3.000
 4LE  H1   C02  C01  109.28  3.000
 4LE  CL1  C02  C01  108.36  3.000
 4LE  O01  C02  C01  106.60  3.000
 4LE  C03  O01  C02  118.38  3.000
 4LE  H2   C03  F05  110.62  3.000
 4LE  H2   C03  F04  110.40  3.000
 4LE  F05  C03  F04  106.08  3.000
 4LE  H2   C03  O01  108.22  3.000
 4LE  F05  C03  O01  110.87  3.000
 4LE  F04  C03  O01  110.67  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
 4LE  Var_01  F04  C03  O01  C02  -62.13  30.0  2

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
 4LE  chir_01  C02  C01  O01  CL1  positiv

