# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 09:00:58 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  7  5  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.442   2.1345  -0.0569   0.0432
 04E  O1   O  O      0  -0.576   1.8729  -1.2641   0.0393
 04E  CH3  C  CH2    0  -0.722   0.9962   0.9829   0.0313
 04E  H1   H  HCH2   0   0.294   1.0390   1.6227   0.9115
 04E  H2   H  HCH2   0   0.294   1.0498   1.6157  -0.8534
 04E  I1   I  I      0  -0.126  -1.0128   0.1363   0.0238
 04E  OXT  O  OC    -1  -0.605   3.2491   0.4980   0.0558

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  1.542  0.020  1.542
 04E  C1   O1   deloc   1.235  0.020  1.235
 04E  CH3  H1   single  0.970  0.020  1.090
 04E  CH3  H2   single  0.970  0.020  1.090
 04E  CH3  I1   single  2.180  0.020  2.180
 04E  C1   OXT  deloc   1.245  0.020  1.245

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  111.13  3.000
 04E  OXT  C1   O1   128.69  3.000
 04E  CH3  C1   O1   120.18  3.000
 04E  I1   CH3  H2   105.56  3.000
 04E  I1   CH3  H1   105.50  3.000
 04E  H2   CH3  H1   108.25  3.000
 04E  I1   CH3  C1   114.74  3.000
 04E  H2   CH3  C1   111.21  3.000
 04E  H1   CH3  C1   111.16  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  Var_01  I1  CH3  C1  O1  0.45  30.0  2

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

