# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 08:09:14 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (3-iodophenyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1cccc(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
 IOB  IOB  '(3-iodophenyl)methanol   '  ligand  16  9  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IOB
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
 IOB  CG   C  CR6   0   0.095   0.0071   0.3379   2.5158
 IOB  CD2  C  CR16  0  -0.290  -1.3458   0.1418   2.7687
 IOB  CD1  C  CR16  0  -0.254   0.4692   0.2791   1.2029
 IOB  CE2  C  CR16  0  -0.234  -2.2304  -0.1000   1.7273
 IOB  CE1  C  CR6   0  -0.206  -0.4240   0.0365   0.1710
 IOB  CZ   C  CR16  0  -0.236  -1.7764  -0.1555   0.4166
 IOB  I    I  I     0   0.049   0.2858  -0.0391  -1.8105
 IOB  O    O  OH1   0  -0.666   1.5463  -0.6996   3.9680
 IOB  CB   C  CH2   0  -0.227   0.9789   0.5522   3.6412
 IOB  HD2  H  HCR6  0   0.261  -1.7129   0.1834   3.7872
 IOB  HD1  H  HCR6  0   0.275   1.5221   0.4329   1.0027
 IOB  HE2  H  HCR6  0   0.269  -3.2833  -0.2456   1.9300
 IOB  HZ   H  HCR6  0   0.280  -2.4730  -0.3421  -0.3895
 IOB  H    H  HOH1  0   0.457   2.1954  -0.5570   4.6641
 IOB  HB2  H  HCH2  0   0.214   0.4518   0.9933   4.4950
 IOB  HB1  H  HCH2  0   0.214   1.7464   1.2708   3.3310

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
 IOB  CG   CD2  aromatic  1.390  0.020  1.390
 IOB  CG   CD1  aromatic  1.393  0.020  1.393
 IOB  CG   CB   single    1.502  0.020  1.502
 IOB  CD2  CE2  aromatic  1.388  0.020  1.388
 IOB  CD2  HD2  single    0.930  0.020  1.080
 IOB  CD1  CE1  aromatic  1.386  0.020  1.386
 IOB  CD1  HD1  single    0.930  0.020  1.080
 IOB  CE2  CZ   aromatic  1.388  0.020  1.388
 IOB  CE2  HE2  single    0.930  0.020  1.080
 IOB  CE1  CZ   aromatic  1.388  0.020  1.388
 IOB  CE1  I    single    2.106  0.020  2.106
 IOB  CZ   HZ   single    0.930  0.020  1.080
 IOB  O    CB   single    1.413  0.020  1.413
 IOB  O    H    single    0.850  0.020  0.980
 IOB  CB   HB2  single    0.970  0.020  1.090
 IOB  CB   HB1  single    0.970  0.020  1.090

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
 IOB  CB   CG   CD1  119.83  3.000
 IOB  CB   CG   CD2  120.88  3.000
 IOB  CD1  CG   CD2  119.23  3.000
 IOB  HD2  CD2  CE2  119.75  3.000
 IOB  HD2  CD2  CG   119.69  3.000
 IOB  CE2  CD2  CG   120.55  3.000
 IOB  HD1  CD1  CE1  120.92  3.000
 IOB  HD1  CD1  CG   119.39  3.000
 IOB  CE1  CD1  CG   119.69  3.000
 IOB  HE2  CE2  CZ   119.32  3.000
 IOB  HE2  CE2  CD2  120.21  3.000
 IOB  CZ   CE2  CD2  120.47  3.000
 IOB  I    CE1  CZ   119.33  3.000
 IOB  I    CE1  CD1  119.31  3.000
 IOB  CZ   CE1  CD1  121.36  3.000
 IOB  HZ   CZ   CE1  121.31  3.000
 IOB  HZ   CZ   CE2  119.99  3.000
 IOB  CE1  CZ   CE2  118.70  3.000
 IOB  H    O    CB   107.88  3.000
 IOB  HB1  CB   HB2  107.06  3.000
 IOB  HB1  CB   O    111.41  3.000
 IOB  HB2  CB   O    111.69  3.000
 IOB  HB1  CB   CG   109.54  3.000
 IOB  HB2  CB   CG   109.26  3.000
 IOB  O    CB   CG   107.86  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
 IOB  CONST_01  CZ   CE2  CD2  CG     0.00   0.0  0
 IOB  CONST_02  CZ   CE1  CD1  CG     0.00   0.0  0
 IOB  CONST_03  CE1  CD1  CG   CD2    0.00   0.0  0
 IOB  CONST_04  CE1  CZ   CE2  CD2    0.00   0.0  0
 IOB  CONST_05  CE2  CD2  CG   CD1    0.00   0.0  0
 IOB  CONST_06  CE2  CZ   CE1  CD1    0.00   0.0  0
 IOB  CONST_07  I    CE1  CD1  CG   180.00   0.0  0
 IOB  CONST_08  CB   CG   CD2  CE2  180.00   0.0  0
 IOB  CONST_09  I    CE1  CZ   CE2  180.00   0.0  0
 IOB  CONST_10  CB   CG   CD1  CE1  180.00   0.0  0
 IOB  CONST_11  HE2  CE2  CD2  CG   180.00   0.0  0
 IOB  CONST_12  HD1  CD1  CG   CD2  180.00   0.0  0
 IOB  CONST_13  HZ   CZ   CE2  CD2  180.00   0.0  0
 IOB  CONST_14  HD2  CD2  CG   CD1  180.00   0.0  0
 IOB  Var_01    O    CB   CG   CD2   94.66  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
 IOB  plan-1  CG   0.020
 IOB  plan-1  CD2  0.020
 IOB  plan-1  CD1  0.020
 IOB  plan-1  CE2  0.020
 IOB  plan-1  CE1  0.020
 IOB  plan-1  CZ   0.020
 IOB  plan-1  I    0.020
 IOB  plan-1  CB   0.020
 IOB  plan-1  HD2  0.020
 IOB  plan-1  HD1  0.020
 IOB  plan-1  HE2  0.020
 IOB  plan-1  HZ   0.020

