# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 23:58:08 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: propane-1,2,3-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(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
 CRY  CRY  'propane-1,2,3-triol      '  ligand  14  6  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CRY
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
 CRY  O1   O  OH1   0  -0.669   0.0723  -0.2679   2.3804
 CRY  O2   O  OH1   0  -0.660  -1.3713   0.1964  -0.0186
 CRY  O3   O  OH1   0  -0.669   0.1213  -0.2915  -2.3808
 CRY  C1   C  CH2   0  -0.164   0.7057   0.2777   1.2482
 CRY  C2   C  CH1   0  -0.035  -0.0182  -0.1966  -0.0015
 CRY  C3   C  CH2   0  -0.164   0.7332   0.2624  -1.2409
 CRY  HO1  H  HOH1  0   0.455   0.5409   0.0418   3.1602
 CRY  HO2  H  HOH1  0   0.441  -1.4108   1.1593  -0.0243
 CRY  HO3  H  HOH1  0   0.455   0.6076   0.0091  -3.1534
 CRY  H11  H  HCH2  0   0.193   0.7030   1.3777   1.2738
 CRY  H12  H  HCH2  0   0.198   1.7568  -0.0319   1.1830
 CRY  H21  H  HCH1  0   0.228  -0.0288  -1.2924   0.0055
 CRY  H31  H  HCH2  0   0.193   0.7360   1.3622  -1.2769
 CRY  H32  H  HCH2  0   0.198   1.7813  -0.0509  -1.1508

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
 CRY  O1  C1   single  1.407  0.020  1.407
 CRY  O1  HO1  single  0.850  0.020  0.980
 CRY  O2  C2   single  1.409  0.020  1.409
 CRY  O2  HO2  single  0.850  0.020  0.980
 CRY  O3  C3   single  1.407  0.020  1.407
 CRY  O3  HO3  single  0.850  0.020  0.980
 CRY  C1  C2   single  1.520  0.020  1.520
 CRY  C1  H11  single  0.970  0.020  1.090
 CRY  C1  H12  single  0.970  0.020  1.090
 CRY  C2  C3   single  1.520  0.020  1.520
 CRY  C2  H21  single  0.970  0.020  1.090
 CRY  C3  H31  single  0.970  0.020  1.090
 CRY  C3  H32  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
 CRY  HO1  O1  C1   107.96  3.000
 CRY  HO2  O2  C2   108.55  3.000
 CRY  HO3  O3  C3   107.94  3.000
 CRY  H12  C1  H11  106.60  3.000
 CRY  H12  C1  C2   108.61  3.000
 CRY  H11  C1  C2   109.27  3.000
 CRY  H12  C1  O1   111.67  3.000
 CRY  H11  C1  O1   111.57  3.000
 CRY  C2   C1  O1   109.03  3.000
 CRY  H21  C2  C3   108.17  3.000
 CRY  H21  C2  C1   108.14  3.000
 CRY  C3   C2  C1   109.92  3.000
 CRY  H21  C2  O2   105.64  3.000
 CRY  C3   C2  O2   112.36  3.000
 CRY  C1   C2  O2   112.35  3.000
 CRY  H32  C3  H31  106.59  3.000
 CRY  H32  C3  C2   108.59  3.000
 CRY  H31  C3  C2   109.25  3.000
 CRY  H32  C3  O3   111.67  3.000
 CRY  H31  C3  O3   111.59  3.000
 CRY  C2   C3  O3   109.06  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
 CRY  Var_01  O2  C2  C1  O1   59.92  30.0  3
 CRY  Var_02  O3  C3  C2  O2  -59.64  30.0  3

