# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 08:48:51 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 2-hydroxy-3,5-diiodobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(I)cc(I)c1O
#
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
 DIU  DIU  '2-hydroxy-3,5-diiodobenzoic acid'  ligand  16  12  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DIU
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
 DIU  C   C  C     0   0.614  -0.1471   3.5144   0.1144
 DIU  O1  O  O     0  -0.477  -1.2258   4.0761   0.2067
 DIU  O2  O  OH1   0  -0.576   0.9931   4.1620   0.0465
 DIU  O3  O  OH1   0  -0.598  -2.3967   1.7845   0.2150
 DIU  C1  C  CR6   0  -0.220  -0.0140   2.0476   0.0678
 DIU  C2  C  CR6   0   0.455  -1.1850   1.2663   0.1223
 DIU  C3  C  CR6   0  -0.338  -1.0514  -0.1269   0.0735
 DIU  C4  C  CR16  0  -0.180   0.1877  -0.7279  -0.0239
 DIU  C5  C  CR6   0  -0.234   1.3327   0.0627  -0.0752
 DIU  C6  C  CR16  0  -0.229   1.2377   1.4369  -0.0307
 DIU  I1  I  I     0   0.103  -2.7772  -1.3102   0.1494
 DIU  I2  I  I     0   0.083   3.2148  -0.8558  -0.2217
 DIU  H2  H  HOH1  0   0.500   0.8447   5.1198   0.0789
 DIU  H3  H  HOH1  0   0.489  -2.3116   2.7649   0.2395
 DIU  H4  H  HCR6  0   0.306   0.2632  -1.8060  -0.0593
 DIU  H6  H  HCR6  0   0.300   2.1269   2.0496  -0.0712

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
 DIU  C   O1  double    1.220  0.020  1.220
 DIU  C   O2  single    1.313  0.020  1.313
 DIU  C   C1  single    1.474  0.020  1.474
 DIU  O2  H2  single    0.850  0.020  0.980
 DIU  O3  C2  single    1.321  0.020  1.321
 DIU  O3  H3  single    0.850  0.020  0.980
 DIU  C1  C2  aromatic  1.409  0.020  1.409
 DIU  C1  C6  aromatic  1.396  0.020  1.396
 DIU  C2  C3  aromatic  1.400  0.020  1.400
 DIU  C3  C4  aromatic  1.381  0.020  1.381
 DIU  C3  I1  single    2.094  0.020  2.094
 DIU  C4  C5  aromatic  1.392  0.020  1.392
 DIU  C4  H4  single    0.930  0.020  1.080
 DIU  C5  C6  aromatic  1.378  0.020  1.378
 DIU  C5  I2  single    2.099  0.020  2.099
 DIU  C6  H6  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
 DIU  C1  C   O2  114.26  3.000
 DIU  C1  C   O1  122.73  3.000
 DIU  O2  C   O1  123.01  3.000
 DIU  H2  O2  C   110.64  3.000
 DIU  H3  O3  C2  108.25  3.000
 DIU  C6  C1  C2  120.35  3.000
 DIU  C6  C1  C   121.23  3.000
 DIU  C2  C1  C   118.41  3.000
 DIU  C3  C2  C1  118.11  3.000
 DIU  C3  C2  O3  118.70  3.000
 DIU  C1  C2  O3  123.19  3.000
 DIU  I1  C3  C4  119.75  3.000
 DIU  I1  C3  C2  118.84  3.000
 DIU  C4  C3  C2  121.41  3.000
 DIU  H4  C4  C5  120.50  3.000
 DIU  H4  C4  C3  119.94  3.000
 DIU  C5  C4  C3  119.57  3.000
 DIU  I2  C5  C6  120.02  3.000
 DIU  I2  C5  C4  119.43  3.000
 DIU  C6  C5  C4  120.55  3.000
 DIU  H6  C6  C5  120.49  3.000
 DIU  H6  C6  C1  119.49  3.000
 DIU  C5  C6  C1  120.01  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
 DIU  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 DIU  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 DIU  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 DIU  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 DIU  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 DIU  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 DIU  CONST_07  C3  C2  C1  C   180.00   0.0  0
 DIU  CONST_08  C5  C6  C1  C   180.00   0.0  0
 DIU  CONST_09  C6  C1  C2  O3  180.00   0.0  0
 DIU  CONST_10  C4  C3  C2  O3  180.00   0.0  0
 DIU  CONST_11  I1  C3  C2  C1  180.00   0.0  0
 DIU  CONST_12  I2  C5  C6  C1  180.00   0.0  0
 DIU  CONST_13  I2  C5  C4  C3  180.00   0.0  0
 DIU  CONST_14  I1  C3  C4  C5  180.00   0.0  0
 DIU  CONST_15  H6  C6  C1  C2  180.00   0.0  0
 DIU  CONST_16  H4  C4  C3  C2  180.00   0.0  0
 DIU  CONST_17  H2  O2  C   C1  180.00   0.0  0
 DIU  Var_01    C2  C1  C   O1    0.49  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
 DIU  plan-1  C   0.020
 DIU  plan-1  O3  0.020
 DIU  plan-1  C1  0.020
 DIU  plan-1  C2  0.020
 DIU  plan-1  C3  0.020
 DIU  plan-1  C4  0.020
 DIU  plan-1  C5  0.020
 DIU  plan-1  C6  0.020
 DIU  plan-1  I1  0.020
 DIU  plan-1  I2  0.020
 DIU  plan-1  H4  0.020
 DIU  plan-1  H6  0.020
 DIU  plan-2  C   0.020
 DIU  plan-2  O1  0.020
 DIU  plan-2  O2  0.020
 DIU  plan-2  C1  0.020
 DIU  plan-2  H2  0.020

