# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 17:45:40 2020
#   Inital geometry file: a 26 line input string
#   Ligand name: iodoacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CI
#
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
 04E  04E  'iodoacetic acid          '  ligand  8  5  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_04E
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
 04E  C1   C  C     0   0.571   2.0253  -0.0820   0.0136
 04E  O1   O  O     0  -0.412   1.8521  -1.2662   0.0919
 04E  CH3  C  CH2   0  -0.747   0.9595   0.9821  -0.0074
 04E  H1   H  HCH2  0   0.342   1.0471   1.6143   0.8763
 04E  H2   H  HCH2  0   0.340   1.0654   1.6155  -0.8874
 04E  I1   I  I     0   0.020  -1.0184   0.1548  -0.0230
 04E  OXT  O  OH1   0  -0.572   3.2241   0.4865  -0.0588
 04E  HXT  H  HOH1  0   0.459   3.9032  -0.1994  -0.0067

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
 04E  CH3  C1   single  1.506  0.020  1.506
 04E  C1   O1   double  1.199  0.020  1.199
 04E  CH3  H1   single  0.970  0.020  1.090
 04E  CH3  H2   single  0.970  0.020  1.090
 04E  CH3  I1   single  2.144  0.020  2.144
 04E  C1   OXT  single  1.329  0.020  1.329
 04E  OXT  HXT  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
 04E  OXT  C1   CH3  109.59  3.000
 04E  OXT  C1   O1   123.80  3.000
 04E  CH3  C1   O1   126.61  3.000
 04E  I1   CH3  H2   107.95  3.000
 04E  I1   CH3  H1   107.69  3.000
 04E  H2   CH3  H1   108.05  3.000
 04E  I1   CH3  C1   112.35  3.000
 04E  H2   CH3  C1   110.69  3.000
 04E  H1   CH3  C1   109.97  3.000
 04E  HXT  OXT  C1   109.11  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
 04E  CONST_01  HXT  OXT  C1  O1   0.00   0.0  0
 04E  Var_01    I1   CH3  C1  O1  -4.20  30.0  1

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
 04E  plan-1  C1   0.020
 04E  plan-1  O1   0.020
 04E  plan-1  CH3  0.020
 04E  plan-1  OXT  0.020
 04E  plan-1  HXT  0.020

