# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 14 08:23:51 2022
#   Inital geometry file: a 17 line input string
#   Ligand name: iodomethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: 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
 06C  06C  "Iodomethane"  ligand  5  2  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_06C
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
 06C  C1  C  CH3   0  -0.812  -1.9748   0.0560  -0.0076
 06C  H   H  HCH3  0   0.291  -2.2828  -0.9842  -0.0044
 06C  HA  H  HCH3  0   0.291  -2.3501   0.5703  -0.8858
 06C  HB  H  HCH3  0   0.291  -2.2888   0.5576   0.9014
 06C  I1  I  I     0  -0.061   0.1876   0.1071  -0.0812

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
 06C  C1  H   single  0.970  0.020  1.090
 06C  C1  HA  single  0.970  0.020  1.090
 06C  C1  HB  single  0.970  0.020  1.090
 06C  C1  I1  single  2.164  0.020  2.110

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
 06C  I1  C1  HB  107.87  3.000
 06C  I1  C1  HA  107.88  3.000
 06C  HB  C1  HA  111.04  3.000
 06C  I1  C1  H   107.85  3.000
 06C  HB  C1  H   111.03  3.000
 06C  HA  C1  H   111.02  3.000

