# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 17:03:55 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 2-(2-methoxyethoxy)ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOCCO
#
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
 PG0  PG0  2-(2-methoxyethoxy)ethanol  ligand  20  8  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PG0
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
 PG0  C5   C  CH3   0  -0.394   3.4659  -0.9137  -0.1042
 PG0  O2   O  O2    0  -0.484   2.2697  -0.2400  -0.3964
 PG0  C4   C  CH2   0  -0.168   1.7994   0.5193   0.6872
 PG0  C3   C  CH2   0  -0.167   0.5136   1.2081   0.3080
 PG0  O1   O  O2    0  -0.486  -0.4887   0.2521   0.0789
 PG0  C2   C  CH2   0  -0.159  -1.6992   0.8205  -0.3517
 PG0  C1   C  CH2   0  -0.184  -2.7210  -0.2633  -0.5832
 PG0  OTT  O  OH1   0  -0.672  -3.0424  -0.8782   0.6432
 PG0  H51  H  HCH3  0   0.202   4.2817  -0.2221   0.1396
 PG0  H52  H  HCH3  0   0.203   3.3525  -1.6071   0.7380
 PG0  H53  H  HCH3  0   0.232   3.7541  -1.4875  -0.9845
 PG0  H41  H  HCH2  0   0.203   1.6404  -0.1138   1.5727
 PG0  H42  H  HCH2  0   0.205   2.5259   1.2921   0.9769
 PG0  H31  H  HCH2  0   0.206   0.2369   1.8871   1.1270
 PG0  H32  H  HCH2  0   0.203   0.6732   1.8342  -0.5821
 PG0  H21  H  HCH2  0   0.201  -2.0800   1.5447   0.3837
 PG0  H22  H  HCH2  0   0.203  -1.5644   1.3689  -1.2947
 PG0  H11  H  HCH2  0   0.201  -3.5970   0.2062  -1.0488
 PG0  H12  H  HCH2  0   0.201  -2.3237  -0.9845  -1.3092
 PG0  HTT  H  HOH1  0   0.455  -3.6509  -1.6007   0.4659

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
 PG0  C5   O2   single  1.404  0.020  1.404
 PG0  C5   H51  single  0.970  0.020  1.090
 PG0  C5   H52  single  0.970  0.020  1.090
 PG0  C5   H53  single  0.970  0.020  1.090
 PG0  O2   C4   single  1.404  0.020  1.404
 PG0  C4   C3   single  1.507  0.020  1.507
 PG0  C4   H41  single  0.970  0.020  1.090
 PG0  C4   H42  single  0.970  0.020  1.090
 PG0  C3   O1   single  1.404  0.020  1.404
 PG0  C3   H31  single  0.970  0.020  1.090
 PG0  C3   H32  single  0.970  0.020  1.090
 PG0  O1   C2   single  1.405  0.020  1.405
 PG0  C2   C1   single  1.507  0.020  1.507
 PG0  C2   H21  single  0.970  0.020  1.090
 PG0  C2   H22  single  0.970  0.020  1.090
 PG0  C1   OTT  single  1.409  0.020  1.409
 PG0  C1   H11  single  0.970  0.020  1.090
 PG0  C1   H12  single  0.970  0.020  1.090
 PG0  OTT  HTT  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
 PG0  H53  C5   H52  108.35  3.000
 PG0  H53  C5   H51  108.35  3.000
 PG0  H52  C5   H51  107.75  3.000
 PG0  H53  C5   O2   108.05  3.000
 PG0  H52  C5   O2   112.03  3.000
 PG0  H51  C5   O2   112.17  3.000
 PG0  C4   O2   C5   112.60  3.000
 PG0  H42  C4   H41  106.73  3.000
 PG0  H42  C4   C3   107.99  3.000
 PG0  H41  C4   C3   110.02  3.000
 PG0  H42  C4   O2   111.22  3.000
 PG0  H41  C4   O2   111.00  3.000
 PG0  C3   C4   O2   109.80  3.000
 PG0  H32  C3   H31  106.74  3.000
 PG0  H32  C3   O1   111.05  3.000
 PG0  H31  C3   O1   111.25  3.000
 PG0  H32  C3   C4   109.88  3.000
 PG0  H31  C3   C4   108.03  3.000
 PG0  O1   C3   C4   109.81  3.000
 PG0  C2   O1   C3   112.93  3.000
 PG0  H22  C2   H21  106.71  3.000
 PG0  H22  C2   C1   108.07  3.000
 PG0  H21  C2   C1   109.96  3.000
 PG0  H22  C2   O1   111.04  3.000
 PG0  H21  C2   O1   111.08  3.000
 PG0  C1   C2   O1   109.89  3.000
 PG0  H12  C1   H11  106.82  3.000
 PG0  H12  C1   OTT  111.80  3.000
 PG0  H11  C1   OTT  111.96  3.000
 PG0  H12  C1   C2   109.18  3.000
 PG0  H11  C1   C2   107.37  3.000
 PG0  OTT  C1   C2   109.56  3.000
 PG0  HTT  OTT  C1   108.17  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
 PG0  Var_01  C3   C4  O2  C5  -179.73  30.0  3
 PG0  Var_02  O1   C3  C4  O2    65.31  30.0  3
 PG0  Var_03  C1   C2  O1  C3   179.71  30.0  3
 PG0  Var_04  OTT  C1  C2  O1    65.98  30.0  3
 PG0  Var_05  H51  C5  O2  C4   -61.47  30.0  3

