# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 01:21:49 2021
#   Inital geometry file: a 37 line input string
#   Ligand name: propane-1,1,1,3-tetrol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCC(O)(O)O
#
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
 FJO  FJO  'propane-1,1,1,3-tetrol   '  ligand  15  7  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FJO
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
 FJO  C1  C  CH2   0  -0.559  -17.4789  19.6365  38.3574
 FJO  C2  C  CH2   0  -0.138  -18.2673  18.7810  37.3809
 FJO  O3  O  OH1   0  -0.676  -17.8101  17.4500  37.5112
 FJO  C   C  CT    0   0.661  -17.8511  21.1187  38.3306
 FJO  O2  O  OH1   0  -0.668  -17.0704  21.8479  39.2339
 FJO  O1  O  OH1   0  -0.667  -19.2138  21.3216  38.5787
 FJO  O   O  OH1   0  -0.665  -17.5918  21.6162  37.0767
 FJO  H1  H  HCH2  0   0.242  -17.6369  19.2575  39.3733
 FJO  H2  H  HCH2  0   0.250  -16.4100  19.5419  38.1484
 FJO  H3  H  HCH2  0   0.201  -18.1211  19.1509  36.3599
 FJO  H4  H  HCH2  0   0.194  -19.3388  18.8560  37.5999
 FJO  H5  H  HOH1  0   0.454  -18.2785  16.9113  36.8676
 FJO  H6  H  HOH1  0   0.455  -17.0766  21.4237  40.0995
 FJO  H7  H  HOH1  0   0.457  -19.4742  20.8779  39.3941
 FJO  H8  H  HOH1  0   0.461  -17.8437  22.5480  37.0371

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
 FJO  O   C   single  1.374  0.020  1.374
 FJO  C2  O3  single  1.413  0.020  1.413
 FJO  C2  C1  single  1.519  0.020  1.519
 FJO  C   C1  single  1.528  0.020  1.528
 FJO  C   O1  single  1.400  0.020  1.400
 FJO  C   O2  single  1.399  0.020  1.399
 FJO  C1  H1  single  0.970  0.020  1.090
 FJO  C1  H2  single  0.970  0.020  1.090
 FJO  C2  H3  single  0.970  0.020  1.090
 FJO  C2  H4  single  0.970  0.020  1.090
 FJO  O3  H5  single  0.850  0.020  0.980
 FJO  O2  H6  single  0.850  0.020  0.980
 FJO  O1  H7  single  0.850  0.020  0.980
 FJO  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
 FJO  H2  C1  H1  106.76  3.000
 FJO  H2  C1  C   108.58  3.000
 FJO  H1  C1  C   108.45  3.000
 FJO  H2  C1  C2  109.62  3.000
 FJO  H1  C1  C2  109.05  3.000
 FJO  C   C1  C2  114.11  3.000
 FJO  H4  C2  H3  107.07  3.000
 FJO  H4  C2  O3  111.24  3.000
 FJO  H3  C2  O3  111.14  3.000
 FJO  H4  C2  C1  109.90  3.000
 FJO  H3  C2  C1  109.86  3.000
 FJO  O3  C2  C1  107.65  3.000
 FJO  H5  O3  C2  107.96  3.000
 FJO  O   C   O1  107.04  3.000
 FJO  O1  C   O2  110.69  3.000
 FJO  O   C   O2  107.17  3.000
 FJO  O2  C   C1  111.00  3.000
 FJO  O1  C   C1  112.00  3.000
 FJO  O   C   C1  108.74  3.000
 FJO  H6  O2  C   110.29  3.000
 FJO  H7  O1  C   110.24  3.000
 FJO  H8  O   C   109.72  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
 FJO  Var_01  O  C   C1  C2  -61.22  30.0  2
 FJO  Var_02  C  C1  C2  O3  179.54  30.0  3

