# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 20:56:09 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (2-iodophenyl)methanethiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: SCc1ccccc1I
#
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
 IBZ  IBZ  (2-iodophenyl)methanethiol  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_IBZ
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
 IBZ  S    S  S2    0  -0.219   5.2643  -1.1170   3.3012
 IBZ  C    C  CH2   0  -0.673   4.0485  -2.3228   2.6653
 IBZ  C1   C  CR6   0   0.207   2.8900  -1.6692   1.9778
 IBZ  C2   C  CR6   0  -0.270   1.8378  -1.0454   2.6482
 IBZ  C3   C  CR16  0  -0.216   0.7921  -0.4417   1.9635
 IBZ  C4   C  CR16  0  -0.262   0.7860  -0.4471   0.5756
 IBZ  C5   C  CR16  0  -0.236   1.8209  -1.0574  -0.1165
 IBZ  C6   C  CR16  0  -0.291   2.8545  -1.6597   0.5832
 IBZ  I    I  I     0   0.050   1.7787  -0.9850   4.7562
 IBZ  H1   H  HCH2  0   0.303   3.7374  -2.9070   3.5311
 IBZ  H2   H  HCH2  0   0.307   4.5574  -3.0052   1.9865
 IBZ  H3   H  HCR6  0   0.278  -0.0189   0.0321   2.4995
 IBZ  H4   H  HCR6  0   0.269  -0.0303   0.0246   0.0449
 IBZ  H5   H  HCR6  0   0.266   1.8243  -1.0680  -1.1983
 IBZ  H6   H  HCR6  0   0.265   3.6603  -2.1385   0.0400
 IBZ  HS1  H  HSH1  0   0.223   5.7419  -0.7357   2.1110

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
 IBZ  S    C   single    1.827  0.020  1.827
 IBZ  C    C1  single    1.497  0.020  1.497
 IBZ  C    H1  single    0.970  0.020  1.090
 IBZ  C    H2  single    0.970  0.020  1.090
 IBZ  C1   C2  aromatic  1.395  0.020  1.395
 IBZ  C1   C6  aromatic  1.395  0.020  1.395
 IBZ  C2   C3  aromatic  1.388  0.020  1.388
 IBZ  C2   I   single    2.110  0.020  2.110
 IBZ  C3   C4  aromatic  1.388  0.020  1.388
 IBZ  C3   H3  single    0.930  0.020  1.080
 IBZ  C4   C5  aromatic  1.387  0.020  1.387
 IBZ  C4   H4  single    0.930  0.020  1.080
 IBZ  C5   C6  aromatic  1.386  0.020  1.386
 IBZ  C5   H5  single    0.930  0.020  1.080
 IBZ  C6   H6  single    0.930  0.020  1.080
 IBZ  HS1  S   single    1.200  0.020  1.300

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
 IBZ  HS1  S   C    96.66  3.000
 IBZ  H2   C   H1  107.03  3.000
 IBZ  H2   C   C1  110.43  3.000
 IBZ  H1   C   C1  112.20  3.000
 IBZ  H2   C   S   108.65  3.000
 IBZ  H1   C   S   105.50  3.000
 IBZ  C1   C   S   112.75  3.000
 IBZ  C6   C1  C2  117.27  3.000
 IBZ  C6   C1  C   118.79  3.000
 IBZ  C2   C1  C   123.93  3.000
 IBZ  I    C2  C3  117.34  3.000
 IBZ  I    C2  C1  120.94  3.000
 IBZ  C3   C2  C1  121.71  3.000
 IBZ  H3   C3  C4  119.60  3.000
 IBZ  H3   C3  C2  120.73  3.000
 IBZ  C4   C3  C2  119.66  3.000
 IBZ  H4   C4  C5  120.68  3.000
 IBZ  H4   C4  C3  119.48  3.000
 IBZ  C5   C4  C3  119.84  3.000
 IBZ  H5   C5  C6  119.88  3.000
 IBZ  H5   C5  C4  120.38  3.000
 IBZ  C6   C5  C4  119.73  3.000
 IBZ  H6   C6  C5  119.58  3.000
 IBZ  H6   C6  C1  118.64  3.000
 IBZ  C5   C6  C1  121.78  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
 IBZ  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 IBZ  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 IBZ  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 IBZ  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 IBZ  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 IBZ  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 IBZ  CONST_07  C3  C2  C1  C   180.00   0.0  0
 IBZ  CONST_08  C5  C6  C1  C   180.00   0.0  0
 IBZ  CONST_09  I   C2  C3  C4  180.00   0.0  0
 IBZ  CONST_10  I   C2  C1  C6  180.00   0.0  0
 IBZ  CONST_11  H3  C3  C2  C1  180.00   0.0  0
 IBZ  CONST_12  H5  C5  C6  C1  180.00   0.0  0
 IBZ  CONST_13  H6  C6  C1  C2  180.00   0.0  0
 IBZ  CONST_14  H4  C4  C3  C2  180.00   0.0  0
 IBZ  Var_01    C2  C1  C   S   -76.68  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
 IBZ  plan-1  C   0.020
 IBZ  plan-1  C1  0.020
 IBZ  plan-1  C2  0.020
 IBZ  plan-1  C3  0.020
 IBZ  plan-1  C4  0.020
 IBZ  plan-1  C5  0.020
 IBZ  plan-1  C6  0.020
 IBZ  plan-1  I   0.020
 IBZ  plan-1  H3  0.020
 IBZ  plan-1  H4  0.020
 IBZ  plan-1  H5  0.020
 IBZ  plan-1  H6  0.020

