# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 13:21:16 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: (2-hydroxyethoxy)acetaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCC=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
 1KA  1KA  (2-hydroxyethoxy)acetaldehyde  ligand  15  7  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1KA
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
 1KA  C1  C  C1    0   0.148  -2.2524   0.4494   0.1872
 1KA  O1  O  O     0  -0.379  -3.3905   0.2751   0.5394
 1KA  C2  C  CH2   0  -0.238  -1.1575  -0.5583   0.4138
 1KA  O2  O  O2    0  -0.486   0.0402  -0.0253  -0.0664
 1KA  C3  C  CH2   0  -0.147   1.1439  -0.8719   0.1431
 1KA  C4  C  CH2   0  -0.170   2.3896  -0.2370  -0.4179
 1KA  O4  O  OH1   0  -0.653   2.6828   0.9382   0.3004
 1KA  H1  H  H     0   0.202  -1.9410   1.3718  -0.3348
 1KA  H2  H  HCH2  0   0.252  -1.1094  -0.7984   1.4863
 1KA  H3  H  HCH2  0   0.243  -1.4391  -1.4890  -0.0998
 1KA  H4  H  HCH2  0   0.202   1.2778  -1.0795   1.2142
 1KA  H5  H  HCH2  0   0.200   0.9961  -1.8397  -0.3554
 1KA  H6  H  HCH2  0   0.196   3.1940  -0.9787  -0.3379
 1KA  H7  H  HCH2  0   0.196   2.2475  -0.0374  -1.4878
 1KA  H8  H  HOH1  0   0.435   3.4760   1.3260  -0.0766

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
 1KA  O4  C4  single  1.408  0.020  1.408
 1KA  C4  C3  single  1.506  0.020  1.506
 1KA  C3  O2  single  1.407  0.020  1.407
 1KA  C2  O2  single  1.396  0.020  1.396
 1KA  C2  C1  single  1.505  0.020  1.505
 1KA  C1  O1  double  1.204  0.020  1.204
 1KA  C1  H1  single  0.930  0.020  1.080
 1KA  C2  H2  single  0.970  0.020  1.090
 1KA  C2  H3  single  0.970  0.020  1.090
 1KA  C3  H4  single  0.970  0.020  1.090
 1KA  C3  H5  single  0.970  0.020  1.090
 1KA  C4  H6  single  0.970  0.020  1.090
 1KA  C4  H7  single  0.970  0.020  1.090
 1KA  O4  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
 1KA  H1  C1  C2  115.16  3.000
 1KA  H1  C1  O1  121.71  3.000
 1KA  C2  C1  O1  123.13  3.000
 1KA  H3  C2  H2  106.37  3.000
 1KA  H3  C2  O2  112.47  3.000
 1KA  H2  C2  O2  112.41  3.000
 1KA  H3  C2  C1  108.06  3.000
 1KA  H2  C2  C1  108.95  3.000
 1KA  O2  C2  C1  108.46  3.000
 1KA  C3  O2  C2  113.08  3.000
 1KA  H5  C3  H4  106.98  3.000
 1KA  H5  C3  C4  108.27  3.000
 1KA  H4  C3  C4  109.99  3.000
 1KA  H5  C3  O2  110.92  3.000
 1KA  H4  C3  O2  110.75  3.000
 1KA  C4  C3  O2  109.86  3.000
 1KA  H7  C4  H6  106.79  3.000
 1KA  H7  C4  O4  111.86  3.000
 1KA  H6  C4  O4  111.98  3.000
 1KA  H7  C4  C3  109.43  3.000
 1KA  H6  C4  C3  107.11  3.000
 1KA  O4  C4  C3  109.51  3.000
 1KA  H8  O4  C4  107.99  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
 1KA  Var_01  O2  C2  C1  O1  -177.76  30.0  2
 1KA  Var_02  C4  C3  O2  C2   179.20  30.0  1
 1KA  Var_03  O4  C4  C3  O2    64.88  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 1KA  plan-1  C1  0.020
 1KA  plan-1  O1  0.020
 1KA  plan-1  C2  0.020
 1KA  plan-1  H1  0.020

