# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 13:12:35 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: (2-hydroxyethoxy)acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCC(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
 VKC  VKC  '(2-hydroxyethoxy)acetate '  ligand  15  8  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VKC
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
 VKC  C     C  C      0   0.364  -2.0227  -0.1337   0.0057
 VKC  O     O  O      0  -0.600  -1.8421  -1.3215   0.3162
 VKC  CA    C  CH2    0  -0.275  -0.7927   0.7758  -0.1329
 VKC  CD    C  CH2    0  -0.185   2.7759   0.1491   0.3832
 VKC  CG    C  CH2    0  -0.154   1.5301   0.9117   0.0086
 VKC  OAD   O  O2     0  -0.481   0.4012   0.0909   0.1408
 VKC  OE1   O  OH1    0  -0.672   2.9837  -0.9050  -0.5294
 VKC  OXT   O  OC    -1  -0.631  -3.1095   0.4381  -0.2170
 VKC  HA    H  HCH2   0   0.199  -0.7797   1.1966  -1.1509
 VKC  HAA   H  HCH2   0   0.198  -0.9131   1.6362   0.5441
 VKC  HD    H  HCH2   0   0.199   3.6088   0.8634   0.3792
 VKC  HDA   H  HCH2   0   0.197   2.6795  -0.2183   1.4136
 VKC  HG    H  HCH2   0   0.195   1.4652   1.7895   0.6686
 VKC  HGA   H  HCH2   0   0.194   1.6227   1.2985  -1.0180
 VKC  HOE1  H  HOH1   0   0.454   3.8019  -1.3472  -0.2878

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
 VKC  C    O     deloc   1.241  0.020  1.241
 VKC  C    CA    single  1.536  0.020  1.536
 VKC  C    OXT   deloc   1.248  0.020  1.248
 VKC  CA   OAD   single  1.403  0.020  1.403
 VKC  CD   CG    single  1.508  0.020  1.508
 VKC  CD   OE1   single  1.410  0.020  1.410
 VKC  CG   OAD   single  1.402  0.020  1.402
 VKC  CA   HA    single  0.970  0.020  1.090
 VKC  CA   HAA   single  0.970  0.020  1.090
 VKC  CD   HD    single  0.970  0.020  1.090
 VKC  CD   HDA   single  0.970  0.020  1.090
 VKC  CG   HG    single  0.970  0.020  1.090
 VKC  CG   HGA   single  0.970  0.020  1.090
 VKC  OE1  HOE1  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
 VKC  OXT   C    CA   114.20  3.000
 VKC  OXT   C    O    127.58  3.000
 VKC  CA    C    O    118.22  3.000
 VKC  HAA   CA   HA   105.72  3.000
 VKC  HAA   CA   OAD  110.76  3.000
 VKC  HA    CA   OAD  110.89  3.000
 VKC  HAA   CA   C    108.63  3.000
 VKC  HA    CA   C    108.60  3.000
 VKC  OAD   CA   C    112.00  3.000
 VKC  HDA   CD   HD   106.73  3.000
 VKC  HDA   CD   OE1  111.72  3.000
 VKC  HD    CD   OE1  111.87  3.000
 VKC  HDA   CD   CG   109.26  3.000
 VKC  HD    CD   CG   107.28  3.000
 VKC  OE1   CD   CG   109.82  3.000
 VKC  HGA   CG   HG   106.50  3.000
 VKC  HGA   CG   OAD  111.18  3.000
 VKC  HG    CG   OAD  111.29  3.000
 VKC  HGA   CG   CD   109.86  3.000
 VKC  HG    CG   CD   107.65  3.000
 VKC  OAD   CG   CD   110.23  3.000
 VKC  CG    OAD  CA   112.39  3.000
 VKC  HOE1  OE1  CD   107.87  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
 VKC  Var_01  OAD  CA  C    O     -0.67  30.0  3
 VKC  Var_02  CD   CG  OAD  CA   177.02  30.0  1
 VKC  Var_03  OE1  CD  CG   OAD   64.84  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
 VKC  plan-1  C    0.020
 VKC  plan-1  O    0.020
 VKC  plan-1  CA   0.020
 VKC  plan-1  OXT  0.020

