# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 03:26:26 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 1-iodo-2-methylbenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1I
#
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
 2IB  2IB  '1-iodo-2-methylbenzene   '  ligand  15  8  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2IB
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
 2IB  C    C  CH3   0  -0.730   0.7646   2.2922   0.0105
 2IB  C1   C  CR6   0   0.152   1.4316   0.9504   0.0030
 2IB  C2   C  CR6   0  -0.276   0.7307  -0.2545  -0.0634
 2IB  C3   C  CR16  0  -0.217   1.3727  -1.4855  -0.0724
 2IB  C4   C  CR16  0  -0.267   2.7582  -1.5341  -0.0133
 2IB  C5   C  CR16  0  -0.237   3.4843  -0.3547   0.0539
 2IB  C6   C  CR16  0  -0.297   2.8235   0.8640   0.0619
 2IB  I2   I  I     0   0.042  -1.3791  -0.2543  -0.1569
 2IB  H1   H  HCH3  0   0.255   0.1922   2.4596  -0.9034
 2IB  H2   H  HCH3  0   0.254   0.0725   2.3935   0.8478
 2IB  H3A  H  HCH3  0   0.257   1.5032   3.0880   0.0903
 2IB  H3   H  HCR6  0   0.276   0.8059  -2.4052  -0.1260
 2IB  H4   H  HCR6  0   0.266   3.2601  -2.4925  -0.0206
 2IB  H5   H  HCR6  0   0.263   4.5649  -0.3809   0.0994
 2IB  H6   H  HCR6  0   0.260   3.3979   1.7808   0.1157

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
 2IB  C   C1   single    1.498  0.020  1.498
 2IB  C   H1   single    0.970  0.020  1.090
 2IB  C   H2   single    0.970  0.020  1.090
 2IB  C   H3A  single    0.970  0.020  1.090
 2IB  C1  C2   aromatic  1.396  0.020  1.396
 2IB  C1  C6   aromatic  1.396  0.020  1.396
 2IB  C2  C3   aromatic  1.388  0.020  1.388
 2IB  C2  I2   single    2.112  0.020  2.112
 2IB  C3  C4   aromatic  1.388  0.020  1.388
 2IB  C3  H3   single    0.930  0.020  1.080
 2IB  C4  C5   aromatic  1.387  0.020  1.387
 2IB  C4  H4   single    0.930  0.020  1.080
 2IB  C5  C6   aromatic  1.386  0.020  1.386
 2IB  C5  H5   single    0.930  0.020  1.080
 2IB  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
 2IB  H3A  C   H2  107.83  3.000
 2IB  H3A  C   H1  107.76  3.000
 2IB  H2   C   H1  107.20  3.000
 2IB  H3A  C   C1  110.67  3.000
 2IB  H2   C   C1  111.67  3.000
 2IB  H1   C   C1  111.51  3.000
 2IB  C6   C1  C2  116.71  3.000
 2IB  C6   C1  C   119.94  3.000
 2IB  C2   C1  C   123.35  3.000
 2IB  I2   C2  C3  117.50  3.000
 2IB  I2   C2  C1  120.25  3.000
 2IB  C3   C2  C1  122.25  3.000
 2IB  H3   C3  C4  119.70  3.000
 2IB  H3   C3  C2  120.80  3.000
 2IB  C4   C3  C2  119.50  3.000
 2IB  H4   C4  C5  120.72  3.000
 2IB  H4   C4  C3  119.60  3.000
 2IB  C5   C4  C3  119.68  3.000
 2IB  H5   C5  C6  119.81  3.000
 2IB  H5   C5  C4  120.30  3.000
 2IB  C6   C5  C4  119.89  3.000
 2IB  H6   C6  C5  119.44  3.000
 2IB  H6   C6  C1  118.59  3.000
 2IB  C5   C6  C1  121.97  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
 2IB  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 2IB  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 2IB  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 2IB  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 2IB  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 2IB  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 2IB  CONST_07  C3  C2  C1  C   180.00   0.0  0
 2IB  CONST_08  C5  C6  C1  C   180.00   0.0  0
 2IB  CONST_09  I2  C2  C3  C4  180.00   0.0  0
 2IB  CONST_10  I2  C2  C1  C6  180.00   0.0  0
 2IB  CONST_11  H3  C3  C2  C1  180.00   0.0  0
 2IB  CONST_12  H5  C5  C6  C1  180.00   0.0  0
 2IB  CONST_13  H6  C6  C1  C2  180.00   0.0  0
 2IB  CONST_14  H4  C4  C3  C2  180.00   0.0  0
 2IB  Var_01    H1  C   C1  C2  -61.36  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
 2IB  plan-1  C   0.020
 2IB  plan-1  C1  0.020
 2IB  plan-1  C2  0.020
 2IB  plan-1  C3  0.020
 2IB  plan-1  C4  0.020
 2IB  plan-1  C5  0.020
 2IB  plan-1  C6  0.020
 2IB  plan-1  I2  0.020
 2IB  plan-1  H3  0.020
 2IB  plan-1  H4  0.020
 2IB  plan-1  H5  0.020
 2IB  plan-1  H6  0.020

