# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 00:09:04 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 4-[2-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]propan-2-yl]-2,6-bis(iodanyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(c1cc(I)c(O)c(I)c1)c2cc(I)c(O)c(I)c2
#
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
 4IB  4IB  4-[2-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]propan-2-yl]-2,6-bis(iodanyl)phenol  ligand  33  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4IB
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
 4IB  C1   C  CR16  0  -0.250   1.2268   1.1522  -0.4068
 4IB  C2   C  CR6   0  -0.322   3.5062  -0.3204  -0.8378
 4IB  C3   C  CR6   0   0.157   1.2322   0.2171  -1.4383
 4IB  C4   C  CR6   0  -0.340   2.3398   1.3453   0.3909
 4IB  C5   C  CR6   0   0.461   3.5163   0.6116   0.1991
 4IB  C6   C  CR16  0  -0.292   2.3928  -0.5169  -1.6407
 4IB  C7   C  CT    0  -0.216  -0.0142   0.0656  -2.3067
 4IB  C8   C  CH3   0  -0.665  -0.1522   1.3338  -3.1589
 4IB  C9   C  CH3   0  -0.664   0.0763  -1.1331  -3.2605
 4IB  C10  C  CR6   0   0.156  -1.2150  -0.1537  -1.3897
 4IB  C11  C  CR6   0   0.463  -3.4151  -0.6705   0.3277
 4IB  C12  C  CR16  0  -0.300  -2.3714   0.6058  -1.4617
 4IB  C13  C  CR16  0  -0.244  -1.1686  -1.1790  -0.4443
 4IB  C14  C  CR6   0  -0.329  -2.2397  -1.4292   0.3879
 4IB  C15  C  CR6   0  -0.332  -3.4480   0.3512  -0.6194
 4IB  O1   O  OH1   0  -0.594  -4.3991  -0.9779   1.1735
 4IB  O2   O  OH1   0  -0.593   4.6288   0.7365   0.9237
 4IB  I1   I  I     0   0.082  -2.1126  -2.9834   1.7940
 4IB  I2   I  I     0   0.089  -5.1604   1.5645  -0.7974
 4IB  I3   I  I     0   0.081   5.2338  -1.4625  -1.1828
 4IB  I4   I  I     0   0.091   2.2338   2.7780   1.9319
 4IB  H2   H  HCR6  0   0.280   0.3322   1.7334  -0.2200
 4IB  H1   H  HCR6  0   0.281   2.4401  -1.2567  -2.4266
 4IB  H5   H  HCH3  0   0.242  -1.0081   1.2688  -3.8322
 4IB  H4   H  HCH3  0   0.243  -0.2618   2.2330  -2.5515
 4IB  H3   H  HCH3  0   0.255   0.7394   1.4568  -3.7743
 4IB  H7   H  HCH3  0   0.242   0.8913  -1.0108  -3.9753
 4IB  H8   H  HCH3  0   0.243   0.2240  -2.0759  -2.7328
 4IB  H6   H  HCH3  0   0.255  -0.8496  -1.2124  -3.8305
 4IB  H11  H  HCR6  0   0.283  -2.4492   1.4129  -2.1758
 4IB  H9   H  HCR6  0   0.279  -0.2737  -1.7825  -0.3573
 4IB  H10  H  HOH1  0   0.478  -5.1739  -0.4116   1.0613
 4IB  H12  H  HOH1  0   0.477   4.5363   1.3848   1.6340

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
 4IB  O1   C11  single    1.333  0.020  1.333
 4IB  I1   C14  single    2.100  0.020  2.100
 4IB  C11  C14  aromatic  1.400  0.020  1.400
 4IB  C11  C15  aromatic  1.394  0.020  1.394
 4IB  C14  C13  aromatic  1.379  0.020  1.379
 4IB  I2   C15  single    2.106  0.020  2.106
 4IB  C15  C12  aromatic  1.390  0.020  1.390
 4IB  C13  C10  aromatic  1.395  0.020  1.395
 4IB  C12  C10  aromatic  1.385  0.020  1.385
 4IB  C10  C7   single    1.527  0.020  1.527
 4IB  C7   C8   single    1.534  0.020  1.534
 4IB  C7   C9   single    1.535  0.020  1.535
 4IB  C7   C3   single    1.527  0.020  1.527
 4IB  I4   C4   single    2.107  0.020  2.107
 4IB  C1   C3   aromatic  1.392  0.020  1.392
 4IB  C1   C4   aromatic  1.383  0.020  1.383
 4IB  C3   C6   aromatic  1.388  0.020  1.388
 4IB  C4   C5   aromatic  1.400  0.020  1.400
 4IB  C6   C2   aromatic  1.387  0.020  1.387
 4IB  C5   C2   aromatic  1.394  0.020  1.394
 4IB  C5   O2   single    1.334  0.020  1.334
 4IB  C2   I3   single    2.100  0.020  2.100
 4IB  C1   H2   single    0.930  0.020  1.080
 4IB  C6   H1   single    0.930  0.020  1.080
 4IB  C8   H5   single    0.970  0.020  1.090
 4IB  C8   H4   single    0.970  0.020  1.090
 4IB  C8   H3   single    0.970  0.020  1.090
 4IB  C9   H7   single    0.970  0.020  1.090
 4IB  C9   H8   single    0.970  0.020  1.090
 4IB  C9   H6   single    0.970  0.020  1.090
 4IB  C12  H11  single    0.930  0.020  1.080
 4IB  C13  H9   single    0.930  0.020  1.080
 4IB  O1   H10  single    0.850  0.020  0.980
 4IB  O2   H12  single    0.850  0.020  0.980

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
 4IB  H2   C1   C4   119.36  3.000
 4IB  H2   C1   C3   119.44  3.000
 4IB  C4   C1   C3   121.20  3.000
 4IB  I3   C2   C6   119.24  3.000
 4IB  I3   C2   C5   118.68  3.000
 4IB  C6   C2   C5   122.09  3.000
 4IB  C7   C3   C6   123.18  3.000
 4IB  C6   C3   C1   117.80  3.000
 4IB  C7   C3   C1   119.01  3.000
 4IB  I4   C4   C5   119.93  3.000
 4IB  C5   C4   C1   121.61  3.000
 4IB  I4   C4   C1   118.45  3.000
 4IB  O2   C5   C4   125.29  3.000
 4IB  O2   C5   C2   118.21  3.000
 4IB  C4   C5   C2   116.50  3.000
 4IB  H1   C6   C3   120.32  3.000
 4IB  H1   C6   C2   118.89  3.000
 4IB  C3   C6   C2   120.80  3.000
 4IB  C10  C7   C9   107.91  3.000
 4IB  C9   C7   C8   107.81  3.000
 4IB  C10  C7   C8   112.44  3.000
 4IB  C9   C7   C3   112.51  3.000
 4IB  C8   C7   C3   107.90  3.000
 4IB  C10  C7   C3   108.34  3.000
 4IB  H3   C8   H4   107.67  3.000
 4IB  H3   C8   H5   107.45  3.000
 4IB  H4   C8   H5   108.30  3.000
 4IB  H3   C8   C7   109.47  3.000
 4IB  H4   C8   C7   112.41  3.000
 4IB  H5   C8   C7   111.35  3.000
 4IB  H6   C9   H8   107.77  3.000
 4IB  H6   C9   H7   107.46  3.000
 4IB  H8   C9   H7   108.22  3.000
 4IB  H6   C9   C7   109.37  3.000
 4IB  H8   C9   C7   112.49  3.000
 4IB  H7   C9   C7   111.33  3.000
 4IB  C13  C10  C12  117.76  3.000
 4IB  C12  C10  C7   123.13  3.000
 4IB  C13  C10  C7   119.10  3.000
 4IB  O1   C11  C15  125.64  3.000
 4IB  C15  C11  C14  116.50  3.000
 4IB  O1   C11  C14  117.86  3.000
 4IB  H11  C12  C15  118.78  3.000
 4IB  H11  C12  C10  120.26  3.000
 4IB  C15  C12  C10  120.96  3.000
 4IB  H9   C13  C14  119.48  3.000
 4IB  H9   C13  C10  119.43  3.000
 4IB  C14  C13  C10  121.08  3.000
 4IB  I1   C14  C13  119.42  3.000
 4IB  C13  C14  C11  121.85  3.000
 4IB  I1   C14  C11  118.73  3.000
 4IB  I2   C15  C12  118.22  3.000
 4IB  C12  C15  C11  121.85  3.000
 4IB  I2   C15  C11  119.93  3.000
 4IB  H10  O1   C11  112.52  3.000
 4IB  H12  O2   C5   112.48  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
 4IB  CONST_01  C2   C6   C3   C1     0.00   0.0  0
 4IB  CONST_02  C2   C5   C4   C1     0.00   0.0  0
 4IB  CONST_03  C5   C4   C1   C3     0.00   0.0  0
 4IB  CONST_04  C5   C2   C6   C3     0.00   0.0  0
 4IB  CONST_05  C6   C3   C1   C4     0.00   0.0  0
 4IB  CONST_06  C6   C2   C5   C4     0.00   0.0  0
 4IB  CONST_07  C11  C14  C13  C10    0.00   0.0  0
 4IB  CONST_08  C11  C15  C12  C10    0.00   0.0  0
 4IB  CONST_09  C14  C11  C15  C12    0.00   0.0  0
 4IB  CONST_10  C14  C13  C10  C12    0.00   0.0  0
 4IB  CONST_11  C15  C11  C14  C13    0.00   0.0  0
 4IB  CONST_12  C15  C12  C10  C13    0.00   0.0  0
 4IB  CONST_13  O2   C5   C4   C1   180.00   0.0  0
 4IB  CONST_14  C7   C3   C6   C2   180.00   0.0  0
 4IB  CONST_15  I4   C4   C5   C2   180.00   0.0  0
 4IB  CONST_16  I4   C4   C1   C3   180.00   0.0  0
 4IB  CONST_17  I3   C2   C6   C3   180.00   0.0  0
 4IB  CONST_18  C7   C3   C1   C4   180.00   0.0  0
 4IB  CONST_19  I3   C2   C5   C4   180.00   0.0  0
 4IB  CONST_20  O2   C5   C2   C6   180.00   0.0  0
 4IB  CONST_21  C14  C13  C10  C7   180.00   0.0  0
 4IB  CONST_22  C15  C12  C10  C7   180.00   0.0  0
 4IB  CONST_23  I1   C14  C13  C10  180.00   0.0  0
 4IB  CONST_24  I2   C15  C12  C10  180.00   0.0  0
 4IB  CONST_25  O1   C11  C15  C12  180.00   0.0  0
 4IB  CONST_26  O1   C11  C14  C13  180.00   0.0  0
 4IB  CONST_27  I2   C15  C11  C14  180.00   0.0  0
 4IB  CONST_28  I1   C14  C11  C15  180.00   0.0  0
 4IB  CONST_29  H1   C6   C3   C1   180.00   0.0  0
 4IB  CONST_30  H2   C1   C4   C5   180.00   0.0  0
 4IB  CONST_31  H9   C13  C14  C11  180.00   0.0  0
 4IB  CONST_32  H11  C12  C15  C11  180.00   0.0  0
 4IB  Var_01    C10  C7   C3   C1   -52.60  30.0  3
 4IB  Var_02    C13  C10  C7   C3   -53.56  30.0  2
 4IB  Var_03    H5   C8   C7   C3   177.81  30.0  3
 4IB  Var_04    H7   C9   C7   C3   -63.22  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
 4IB  plan-1  C1   0.020
 4IB  plan-1  C2   0.020
 4IB  plan-1  C3   0.020
 4IB  plan-1  C4   0.020
 4IB  plan-1  C5   0.020
 4IB  plan-1  C6   0.020
 4IB  plan-1  C7   0.020
 4IB  plan-1  O2   0.020
 4IB  plan-1  I3   0.020
 4IB  plan-1  I4   0.020
 4IB  plan-1  H2   0.020
 4IB  plan-1  H1   0.020
 4IB  plan-2  C7   0.020
 4IB  plan-2  C10  0.020
 4IB  plan-2  C11  0.020
 4IB  plan-2  C12  0.020
 4IB  plan-2  C13  0.020
 4IB  plan-2  C14  0.020
 4IB  plan-2  C15  0.020
 4IB  plan-2  O1   0.020
 4IB  plan-2  I1   0.020
 4IB  plan-2  I2   0.020
 4IB  plan-2  H11  0.020
 4IB  plan-2  H9   0.020

