# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 08:56:07 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 2,3,5-triiodobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(I)cc(I)c1I
#
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
 B3I  B3I  '2,3,5-triiodobenzoic acid'  ligand  14  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B3I
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
 B3I  C2  C  CR6    0  -0.247   0.6186  -0.0706   0.7359
 B3I  C3  C  CR6    0  -0.183  -0.6719  -0.0637   0.2062
 B3I  C5  C  CR6    0  -0.203   0.2234   0.0778  -2.0021
 B3I  C6  C  CR16   0  -0.254   1.5077   0.0337  -1.4933
 B3I  O1  O  O      0  -0.567   3.4642   0.8953   1.1794
 B3I  O2  O  OC    -1  -0.581   3.9301  -0.8011  -0.2015
 B3I  C1  C  CR6    0   0.021   1.7210  -0.0145  -0.1174
 B3I  C4  C  CR16   0  -0.212  -0.8788   0.0279  -1.1655
 B3I  I1  I  I      0   0.090   0.9254  -0.2510   2.8102
 B3I  I2  I  I      0   0.099  -2.4107  -0.1801   1.3855
 B3I  I3  I  I      0   0.075  -0.0724   0.2036  -4.0793
 B3I  H6  H  HCR6   0   0.285   2.3646   0.0505  -2.1528
 B3I  H4  H  HCR6   0   0.300  -1.8817   0.0529  -1.5675
 B3I  C   C  C      0   0.377   3.1828   0.0237   0.3465

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
 B3I  C2  C3  aromatic  1.395  0.020  1.395
 B3I  C2  C1  aromatic  1.395  0.020  1.395
 B3I  C2  I1  single    2.105  0.020  2.105
 B3I  C3  C4  aromatic  1.390  0.020  1.390
 B3I  C3  I2  single    2.104  0.020  2.104
 B3I  C5  C6  aromatic  1.382  0.020  1.382
 B3I  C5  C4  aromatic  1.385  0.020  1.385
 B3I  C5  I3  single    2.102  0.020  2.102
 B3I  C6  C1  aromatic  1.393  0.020  1.393
 B3I  C6  H6  single    0.930  0.020  1.080
 B3I  C   O1  deloc     1.238  0.020  1.238
 B3I  C   O2  deloc     1.241  0.020  1.241
 B3I  C   C1  single    1.534  0.020  1.534
 B3I  C4  H4  single    0.930  0.020  1.080

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
 B3I  I1  C2  C1  119.41  3.000
 B3I  I1  C2  C3  120.63  3.000
 B3I  C1  C2  C3  119.90  3.000
 B3I  I2  C3  C4  115.70  3.000
 B3I  I2  C3  C2  123.46  3.000
 B3I  C4  C3  C2  120.84  3.000
 B3I  I3  C5  C4  119.15  3.000
 B3I  I3  C5  C6  119.77  3.000
 B3I  C4  C5  C6  121.07  3.000
 B3I  H6  C6  C1  118.79  3.000
 B3I  H6  C6  C5  120.75  3.000
 B3I  C1  C6  C5  120.46  3.000
 B3I  C   C1  C6  116.34  3.000
 B3I  C   C1  C2  124.68  3.000
 B3I  C6  C1  C2  118.98  3.000
 B3I  H4  C4  C5  120.87  3.000
 B3I  H4  C4  C3  120.44  3.000
 B3I  C5  C4  C3  118.68  3.000
 B3I  C1  C   O2  115.08  3.000
 B3I  C1  C   O1  115.94  3.000
 B3I  O2  C   O1  128.93  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
 B3I  CONST_01  C5  C4  C3  C2    0.00   0.0  0
 B3I  CONST_02  C5  C6  C1  C2    0.00   0.0  0
 B3I  CONST_03  C6  C1  C2  C3    0.00   0.0  0
 B3I  CONST_04  C6  C5  C4  C3    0.00   0.0  0
 B3I  CONST_05  C4  C3  C2  C1    0.00   0.0  0
 B3I  CONST_06  C4  C5  C6  C1    0.00   0.0  0
 B3I  CONST_07  C   C1  C2  C3  180.00   0.0  0
 B3I  CONST_08  I3  C5  C4  C3  180.00   0.0  0
 B3I  CONST_09  C   C1  C6  C5  180.00   0.0  0
 B3I  CONST_10  I2  C3  C4  C5  180.00   0.0  0
 B3I  CONST_11  I1  C2  C1  C6  180.00   0.0  0
 B3I  CONST_12  I2  C3  C2  C1  180.00   0.0  0
 B3I  CONST_13  I3  C5  C6  C1  180.00   0.0  0
 B3I  CONST_14  I1  C2  C3  C4  180.00   0.0  0
 B3I  CONST_15  H4  C4  C3  C2  180.00   0.0  0
 B3I  CONST_16  H6  C6  C1  C2  180.00   0.0  0
 B3I  Var_01    O1  C   C1  C2  -52.27  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
 B3I  plan-1  C2  0.020
 B3I  plan-1  C3  0.020
 B3I  plan-1  C5  0.020
 B3I  plan-1  C6  0.020
 B3I  plan-1  C1  0.020
 B3I  plan-1  C4  0.020
 B3I  plan-1  I1  0.020
 B3I  plan-1  I2  0.020
 B3I  plan-1  I3  0.020
 B3I  plan-1  H6  0.020
 B3I  plan-1  H4  0.020
 B3I  plan-1  C   0.020
 B3I  plan-2  O1  0.020
 B3I  plan-2  O2  0.020
 B3I  plan-2  C1  0.020
 B3I  plan-2  C   0.020

