# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 15:52:42 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: (2S)-2,3-dichloropropan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](Cl)CCl
#
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
 D2P  D2P  (2S)-2,3-dichloropropan-1-ol  ligand  12  6  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_D2P
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
 D2P  O1    O   OH1   0  -0.666   2.5010   1.3452   0.1468
 D2P  C2    C   CH2   0  -0.128   2.0397   0.0460  -0.1284
 D2P  C3    C   CH1   0  -0.302   0.5898  -0.0303   0.3298
 D2P  C4    C   CH2   0  -0.427  -0.2960   0.9241  -0.4349
 D2P  CL5   CL  CL    0  -0.153  -1.9871   0.8676   0.1515
 D2P  CL1   CL  CL    0  -0.142   0.0338  -1.7207   0.0700
 D2P  H1    H   HOH1  0   0.466   3.4303   1.3927  -0.0960
 D2P  H2C1  H   HCH2  0   0.213   2.0915  -0.1964  -1.1974
 D2P  H2C2  H   HCH2  0   0.233   2.6132  -0.7165   0.4094
 D2P  H3    H   HCH1  0   0.310   0.5212   0.1570   1.4015
 D2P  H4C1  H   HCH2  0   0.305   0.0555   1.9442  -0.2960
 D2P  H4C2  H   HCH2  0   0.293  -0.3049   0.6902  -1.4978

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
 D2P  O1  C2    single  1.406  0.020  1.406
 D2P  O1  H1    single  0.850  0.020  0.980
 D2P  C2  C3    single  1.522  0.020  1.522
 D2P  C2  H2C1  single  0.970  0.020  1.090
 D2P  C2  H2C2  single  0.970  0.020  1.090
 D2P  C3  C4    single  1.510  0.020  1.510
 D2P  C3  CL1   single  1.798  0.020  1.798
 D2P  C3  H3    single  0.970  0.020  1.090
 D2P  C4  CL5   single  1.791  0.020  1.791
 D2P  C4  H4C1  single  0.970  0.020  1.090
 D2P  C4  H4C2  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
 D2P  H1    O1  C2    108.26  3.000
 D2P  H2C2  C2  H2C1  107.45  3.000
 D2P  H2C2  C2  C3    108.42  3.000
 D2P  H2C1  C2  C3    109.09  3.000
 D2P  H2C2  C2  O1    112.04  3.000
 D2P  H2C1  C2  O1    112.29  3.000
 D2P  C3    C2  O1    107.45  3.000
 D2P  H3    C3  CL1   106.50  3.000
 D2P  H3    C3  C4    110.63  3.000
 D2P  CL1   C3  C4    109.85  3.000
 D2P  H3    C3  C2    110.32  3.000
 D2P  CL1   C3  C2    107.34  3.000
 D2P  C4    C3  C2    112.00  3.000
 D2P  H4C2  C4  H4C1  109.20  3.000
 D2P  H4C2  C4  CL5   107.77  3.000
 D2P  H4C1  C4  CL5   107.04  3.000
 D2P  H4C2  C4  C3    111.31  3.000
 D2P  H4C1  C4  C3    109.78  3.000
 D2P  CL5   C4  C3    111.61  3.000

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
 D2P  chir_01  C3  C2  C4  CL1  negativ

