# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:58:01 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: methyl 3-iodanyl-4-oxidanyl-benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccc(O)c(I)c1
#
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
 98T  98T  'methyl 3-iodanyl-4-oxidanyl-benzoate'  ligand  19  12  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_98T
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
 98T  C10  C  CR6   0  -0.325  184.4894  283.2011  106.8755
 98T  O01  O  O     0  -0.444  184.2171  286.1283  109.8720
 98T  C02  C  C     0   0.596  184.8610  285.1248  110.0654
 98T  O03  O  O2    0  -0.457  185.5271  284.8862  111.1844
 98T  C04  C  CH3   0  -0.421  185.4732  285.8788  112.2079
 98T  C05  C  CR6   0  -0.105  184.9988  284.0305  109.0782
 98T  C06  C  CR16  0  -0.246  185.7192  282.8650  109.3340
 98T  C07  C  CR16  0  -0.365  185.8239  281.8803  108.3723
 98T  C08  C  CR6   0   0.439  185.2148  282.0326  107.1258
 98T  O09  O  OH1   0  -0.597  185.2937  281.1115  106.1665
 98T  I11  I  I     0   0.077  183.5573  283.4540  105.0151
 98T  C12  C  CR16  0  -0.216  184.3819  284.1849  107.8384
 98T  H1   H  HCH3  0   0.253  186.0715  285.4934  113.0280
 98T  H2   H  HCH3  0   0.240  185.8928  286.8249  111.8670
 98T  H3   H  HCH3  0   0.240  184.4519  286.0423  112.5517
 98T  H4   H  HCR6  0   0.274  186.2053  282.7115  110.2871
 98T  H5   H  HCR6  0   0.289  186.3859  280.9781  108.5850
 98T  H6   H  HOH1  0   0.488  185.8231  280.3568  106.4546
 98T  H7   H  HCR6  0   0.283  183.8185  285.0847  107.6321

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
 98T  I11  C10  single    2.096  0.020  2.096
 98T  O09  C08  single    1.332  0.020  1.332
 98T  C10  C08  aromatic  1.398  0.020  1.398
 98T  C10  C12  aromatic  1.381  0.020  1.381
 98T  C08  C07  aromatic  1.396  0.020  1.396
 98T  C12  C05  aromatic  1.393  0.020  1.393
 98T  C07  C06  aromatic  1.380  0.020  1.380
 98T  C05  C06  aromatic  1.394  0.020  1.394
 98T  C05  C02  single    1.480  0.020  1.480
 98T  O01  C02  double    1.208  0.020  1.208
 98T  C02  O03  single    1.324  0.020  1.324
 98T  O03  C04  single    1.427  0.020  1.427
 98T  C04  H1   single    0.970  0.020  1.090
 98T  C04  H2   single    0.970  0.020  1.090
 98T  C04  H3   single    0.970  0.020  1.090
 98T  C06  H4   single    0.930  0.020  1.080
 98T  C07  H5   single    0.930  0.020  1.080
 98T  O09  H6   single    0.850  0.020  0.980
 98T  C12  H7   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
 98T  C12  C10  I11  119.89  3.000
 98T  C12  C10  C08  120.74  3.000
 98T  I11  C10  C08  119.37  3.000
 98T  C05  C02  O03  112.55  3.000
 98T  O03  C02  O01  123.59  3.000
 98T  C05  C02  O01  123.86  3.000
 98T  C04  O03  C02  117.51  3.000
 98T  H3   C04  H2   109.22  3.000
 98T  H3   C04  H1   109.35  3.000
 98T  H2   C04  H1   109.40  3.000
 98T  H3   C04  O03  111.47  3.000
 98T  H2   C04  O03  111.41  3.000
 98T  H1   C04  O03  105.90  3.000
 98T  C12  C05  C06  119.00  3.000
 98T  C06  C05  C02  122.95  3.000
 98T  C12  C05  C02  118.05  3.000
 98T  H4   C06  C07  118.62  3.000
 98T  H4   C06  C05  120.86  3.000
 98T  C07  C06  C05  120.52  3.000
 98T  H5   C07  C08  119.49  3.000
 98T  H5   C07  C06  119.76  3.000
 98T  C08  C07  C06  120.75  3.000
 98T  O09  C08  C07  122.81  3.000
 98T  C07  C08  C10  118.53  3.000
 98T  O09  C08  C10  118.67  3.000
 98T  H6   O09  C08  110.97  3.000
 98T  H7   C12  C05  119.51  3.000
 98T  H7   C12  C10  120.02  3.000
 98T  C05  C12  C10  120.47  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
 98T  CONST_01  C06  C07  C08  C10    0.00   0.0  0
 98T  CONST_02  C06  C05  C12  C10    0.00   0.0  0
 98T  CONST_03  C08  C10  C12  C05    0.00   0.0  0
 98T  CONST_04  C08  C07  C06  C05    0.00   0.0  0
 98T  CONST_05  C12  C10  C08  C07    0.00   0.0  0
 98T  CONST_06  C12  C05  C06  C07    0.00   0.0  0
 98T  CONST_07  C02  C05  C12  C10  180.00   0.0  0
 98T  CONST_08  C07  C06  C05  C02  180.00   0.0  0
 98T  CONST_09  I11  C10  C12  C05  180.00   0.0  0
 98T  CONST_10  O09  C08  C07  C06  180.00   0.0  0
 98T  CONST_11  I11  C10  C08  C07  180.00   0.0  0
 98T  CONST_12  C12  C10  C08  O09  180.00   0.0  0
 98T  CONST_13  H5   C07  C08  C10  180.00   0.0  0
 98T  CONST_14  H7   C12  C05  C06  180.00   0.0  0
 98T  CONST_15  H4   C06  C07  C08  180.00   0.0  0
 98T  Var_01    C12  C05  C02  O01    1.97  30.0  3
 98T  Var_02    C05  C02  O03  C04  179.63  30.0  1
 98T  Var_03    H1   C04  O03  C02  179.77  30.0  3

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
 98T  plan-1  C10  0.020
 98T  plan-1  C02  0.020
 98T  plan-1  C05  0.020
 98T  plan-1  C06  0.020
 98T  plan-1  C07  0.020
 98T  plan-1  C08  0.020
 98T  plan-1  O09  0.020
 98T  plan-1  I11  0.020
 98T  plan-1  C12  0.020
 98T  plan-1  H4   0.020
 98T  plan-1  H5   0.020
 98T  plan-1  H7   0.020
 98T  plan-2  O01  0.020
 98T  plan-2  C02  0.020
 98T  plan-2  O03  0.020
 98T  plan-2  C05  0.020

