# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 13:45:12 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: (2~{S})-3-methoxypropane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@@H](O)CO
#
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
 FW5  FW5  (2~{S})-3-methoxypropane-1,2-diol  ligand  17  7  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FW5
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
 FW5  C    C  CH3   0  -0.396   3.1263   0.2840   0.0728
 FW5  O    O  O2    0  -0.482   1.8800  -0.2003  -0.3561
 FW5  C1   C  CH2   0  -0.147   0.8090   0.4777   0.2434
 FW5  C2   C  CH1   0  -0.046  -0.5016  -0.1214  -0.2396
 FW5  C3   C  CH2   0  -0.162  -1.6675   0.7046   0.2798
 FW5  O1   O  OH1   0  -0.659  -0.6187  -1.4853   0.0937
 FW5  O2   O  OH1   0  -0.668  -2.8639   0.1964  -0.2581
 FW5  H1   H  HCH3  0   0.203   3.2695   1.3407  -0.1840
 FW5  H2   H  HCH3  0   0.203   3.2544   0.1841   1.1574
 FW5  H3   H  HCH3  0   0.233   3.9036  -0.2983  -0.4207
 FW5  H4   H  HCH2  0   0.197   0.8686   0.4087   1.3419
 FW5  H5   H  HCH2  0   0.202   0.8356   1.5491  -0.0033
 FW5  H6   H  HCH1  0   0.231  -0.5150  -0.0819  -1.3344
 FW5  H7   H  HCH2  0   0.193  -1.6720   0.6727   1.3799
 FW5  H8   H  HCH2  0   0.201  -1.5079   1.7529  -0.0034
 FW5  H9   H  HOH1  0   0.442  -0.6142  -1.5676   1.0539
 FW5  H10  H  HOH1  0   0.455  -3.5863   0.7508   0.0491

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
 FW5  C   O    single  1.404  0.020  1.404
 FW5  O   C1   single  1.402  0.020  1.402
 FW5  O1  C2   single  1.409  0.020  1.409
 FW5  C1  C2   single  1.520  0.020  1.520
 FW5  C2  C3   single  1.520  0.020  1.520
 FW5  C3  O2   single  1.407  0.020  1.407
 FW5  C   H1   single  0.970  0.020  1.090
 FW5  C   H2   single  0.970  0.020  1.090
 FW5  C   H3   single  0.970  0.020  1.090
 FW5  C1  H4   single  0.970  0.020  1.090
 FW5  C1  H5   single  0.970  0.020  1.090
 FW5  C2  H6   single  0.970  0.020  1.090
 FW5  C3  H7   single  0.970  0.020  1.090
 FW5  C3  H8   single  0.970  0.020  1.090
 FW5  O1  H9   single  0.850  0.020  0.980
 FW5  O2  H10  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
 FW5  H3   C   H2  108.41  3.000
 FW5  H3   C   H1  108.40  3.000
 FW5  H2   C   H1  107.70  3.000
 FW5  H3   C   O   108.10  3.000
 FW5  H2   C   O   111.99  3.000
 FW5  H1   C   O   112.13  3.000
 FW5  C1   O   C   112.37  3.000
 FW5  H5   C1  H4  106.45  3.000
 FW5  H5   C1  C2  109.49  3.000
 FW5  H4   C1  C2  109.79  3.000
 FW5  H5   C1  O   110.90  3.000
 FW5  H4   C1  O   110.77  3.000
 FW5  C2   C1  O   109.40  3.000
 FW5  H6   C2  O1  105.68  3.000
 FW5  H6   C2  C3  108.21  3.000
 FW5  O1   C2  C3  112.42  3.000
 FW5  H6   C2  C1  108.29  3.000
 FW5  C3   C2  C1  109.79  3.000
 FW5  O1   C2  C1  112.21  3.000
 FW5  H8   C3  H7  106.63  3.000
 FW5  H8   C3  O2  111.72  3.000
 FW5  H7   C3  O2  111.61  3.000
 FW5  H8   C3  C2  108.62  3.000
 FW5  H7   C3  C2  109.20  3.000
 FW5  O2   C3  C2  108.98  3.000
 FW5  H9   O1  C2  108.54  3.000
 FW5  H10  O2  C3  107.98  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
 FW5  Var_01  C2  C1  O  C   -178.58  30.0  3
 FW5  Var_02  H1  C   O  C1   -61.46  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
 FW5  chir_01  C2  O1  C1  C3  positiv

