# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 12:11:03 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 1-(bromomethyl)-3-iodanyl-benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: BrCc1cccc(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
 8Z5  8Z5  1-(bromomethyl)-3-iodanyl-benzene  ligand  15  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8Z5
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
 8Z5  C4  C   CR16  0  -0.233   0.9311   1.9715   0.4830
 8Z5  C5  C   CR6   0  -0.204   0.9496   0.6779  -0.0188
 8Z5  C6  C   CR16  0  -0.255  -0.1862   0.1003  -0.5646
 8Z5  C3  C   CR16  0  -0.232  -0.2549   2.6929   0.4301
 8Z5  I   I   I     0   0.059   2.7382  -0.4287   0.0441
 8Z5  C2  C   CR16  0  -0.280  -1.3987   2.1290  -0.1121
 8Z5  C1  C   CR6   0   0.141  -1.3712   0.8309  -0.6129
 8Z5  C   C   CH2   0  -0.595  -2.5971   0.2205  -1.1971
 8Z5  BR  BR  BR    0  -0.135  -3.6578  -0.6783   0.2163
 8Z5  H1  H   HCR6  0   0.283   1.8183   2.4219   0.9062
 8Z5  H2  H   HCR6  0   0.282  -0.1651  -0.9088  -0.9563
 8Z5  H3  H   HCR6  0   0.274  -0.2786   3.7038   0.8149
 8Z5  H4  H   HCR6  0   0.269  -2.3173   2.7015  -0.1476
 8Z5  H5  H   HCH2  0   0.313  -3.2579   0.9636  -1.6389
 8Z5  H6  H   HCH2  0   0.312  -2.3720  -0.5472  -1.9344

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
 8Z5  C   C1  single    1.489  0.020  1.489
 8Z5  C   BR  single    1.983  0.020  1.983
 8Z5  C6  C1  aromatic  1.393  0.020  1.393
 8Z5  C6  C5  aromatic  1.386  0.020  1.386
 8Z5  C1  C2  aromatic  1.392  0.020  1.392
 8Z5  I   C5  single    2.104  0.020  2.104
 8Z5  C5  C4  aromatic  1.388  0.020  1.388
 8Z5  C2  C3  aromatic  1.386  0.020  1.386
 8Z5  C4  C3  aromatic  1.389  0.020  1.389
 8Z5  C4  H1  single    0.930  0.020  1.080
 8Z5  C6  H2  single    0.930  0.020  1.080
 8Z5  C3  H3  single    0.930  0.020  1.080
 8Z5  C2  H4  single    0.930  0.020  1.080
 8Z5  C   H5  single    0.970  0.020  1.090
 8Z5  C   H6  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
 8Z5  H1  C4  C3  119.94  3.000
 8Z5  H1  C4  C5  121.26  3.000
 8Z5  C3  C4  C5  118.80  3.000
 8Z5  I   C5  C6  119.28  3.000
 8Z5  I   C5  C4  119.40  3.000
 8Z5  C6  C5  C4  121.32  3.000
 8Z5  H2  C6  C1  119.53  3.000
 8Z5  H2  C6  C5  120.98  3.000
 8Z5  C1  C6  C5  119.49  3.000
 8Z5  H3  C3  C2  120.09  3.000
 8Z5  H3  C3  C4  119.37  3.000
 8Z5  C2  C3  C4  120.55  3.000
 8Z5  H4  C2  C1  119.87  3.000
 8Z5  H4  C2  C3  119.86  3.000
 8Z5  C1  C2  C3  120.27  3.000
 8Z5  C   C1  C2  120.49  3.000
 8Z5  C2  C1  C6  119.57  3.000
 8Z5  C   C1  C6  119.94  3.000
 8Z5  H6  C   H5  109.41  3.000
 8Z5  H6  C   BR  105.90  3.000
 8Z5  H5  C   BR  105.91  3.000
 8Z5  H6  C   C1  112.63  3.000
 8Z5  H5  C   C1  112.29  3.000
 8Z5  BR  C   C1  110.28  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
 8Z5  CONST_01  C1  C6  C5  C4    0.00   0.0  0
 8Z5  CONST_02  C1  C2  C3  C4    0.00   0.0  0
 8Z5  CONST_03  C2  C1  C6  C5    0.00   0.0  0
 8Z5  CONST_04  C2  C3  C4  C5    0.00   0.0  0
 8Z5  CONST_05  C3  C2  C1  C6    0.00   0.0  0
 8Z5  CONST_06  C3  C4  C5  C6    0.00   0.0  0
 8Z5  CONST_07  C   C1  C6  C5  180.00   0.0  0
 8Z5  CONST_08  C   C1  C2  C3  180.00   0.0  0
 8Z5  CONST_09  I   C5  C4  C3  180.00   0.0  0
 8Z5  CONST_10  C1  C6  C5  I   180.00   0.0  0
 8Z5  CONST_11  H2  C6  C5  C4  180.00   0.0  0
 8Z5  CONST_12  H4  C2  C3  C4  180.00   0.0  0
 8Z5  CONST_13  H3  C3  C4  C5  180.00   0.0  0
 8Z5  CONST_14  H1  C4  C5  C6  180.00   0.0  0
 8Z5  Var_01    BR  C   C1  C6   91.39  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
 8Z5  plan-1  C4  0.020
 8Z5  plan-1  C5  0.020
 8Z5  plan-1  C6  0.020
 8Z5  plan-1  C3  0.020
 8Z5  plan-1  I   0.020
 8Z5  plan-1  C2  0.020
 8Z5  plan-1  C1  0.020
 8Z5  plan-1  C   0.020
 8Z5  plan-1  H1  0.020
 8Z5  plan-1  H2  0.020
 8Z5  plan-1  H3  0.020
 8Z5  plan-1  H4  0.020

