# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 19:07:36 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: [4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(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
 4HY  4HY  '[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid'  ligand  29  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_4HY
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
 4HY  C1    C  CR6    0   0.182   0.0873  -1.6100   2.8233
 4HY  C2    C  CR6    0   0.363   0.0866   1.4265  -1.1606
 4HY  C3    C  CR16   0  -0.300   1.2845  -1.0762   2.3608
 4HY  C4    C  CR16   0  -0.290   0.0715   0.1726  -1.7497
 4HY  C5    C  CR6    0  -0.279   1.2871  -0.0110   1.4720
 4HY  C6    C  CR6    0  -0.329   0.0560   0.0750  -3.1356
 4HY  C7    C  CR6    0   0.394   0.0980   0.5506   1.0262
 4HY  C8    C  CR6    0   0.410   0.0539   1.2052  -3.9461
 4HY  C9    C  CR6    0  -0.284  -1.0990   0.0087   1.4875
 4HY  C10   C  CR16   0  -0.369   0.0685   2.4543  -3.3254
 4HY  C11   C  CR16   0  -0.280  -1.1080  -1.0506   2.3769
 4HY  C12   C  CR16   0  -0.311   0.0852   2.5684  -1.9487
 4HY  C13   C  CH2    0  -0.697   0.0751  -2.7360   3.8046
 4HY  C14   C  C      0   0.429  -0.2605  -2.3018   5.2579
 4HY  I1    I  I      0   0.092   3.1088   0.7813   0.7996
 4HY  I2    I  I      0   0.072   0.0332  -1.8226  -4.0291
 4HY  I3    I  I      0   0.091  -2.9118   0.8389   0.8357
 4HY  O3    O  O      0  -0.592  -0.6427  -1.1329   5.4346
 4HY  O2    O  O2     0  -0.491   0.1006   1.6254   0.1963
 4HY  O1    O  OH1    0  -0.616   0.0386   1.0538  -5.2802
 4HY  O4    O  OC    -1  -0.616  -0.1263  -3.1928   6.1170
 4HY  HC31  H  HCR6   0   0.279   2.2203  -1.5005   2.7010
 4HY  HC41  H  HCR6   0   0.300   0.0715  -0.7261  -1.1470
 4HY  H101  H  HCR6   0   0.288   0.0665   3.3527  -3.9321
 4HY  H111  H  HCR6   0   0.277  -2.0479  -1.4583   2.7249
 4HY  H121  H  HCR6   0   0.284   0.0964   3.5473  -1.4872
 4HY  H131  H  HCH2   0   0.253   1.0384  -3.2523   3.7992
 4HY  H132  H  HCH2   0   0.259  -0.6658  -3.4839   3.5048
 4HY  HO11  H  HOH1   0   0.482   0.0183   1.9139  -5.7158

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
 4HY  C1   C3    aromatic  1.390  0.020  1.390
 4HY  C1   C11   aromatic  1.393  0.020  1.393
 4HY  C1   C13   single    1.494  0.020  1.494
 4HY  C2   C4    aromatic  1.385  0.020  1.385
 4HY  C2   C12   aromatic  1.388  0.020  1.388
 4HY  C2   O2    single    1.372  0.020  1.372
 4HY  C3   C5    aromatic  1.387  0.020  1.387
 4HY  C3   HC31  single    0.930  0.020  1.080
 4HY  C4   C6    aromatic  1.389  0.020  1.389
 4HY  C4   HC41  single    0.930  0.020  1.080
 4HY  C5   C7    aromatic  1.389  0.020  1.389
 4HY  C5   I1    single    2.097  0.020  2.097
 4HY  C6   C8    aromatic  1.391  0.020  1.391
 4HY  C6   I2    single    2.097  0.020  2.097
 4HY  C7   C9    aromatic  1.393  0.020  1.393
 4HY  C7   O2    single    1.358  0.020  1.358
 4HY  C8   C10   aromatic  1.395  0.020  1.395
 4HY  C8   O1    single    1.343  0.020  1.343
 4HY  C9   C11   aromatic  1.383  0.020  1.383
 4HY  C9   I3    single    2.098  0.020  2.098
 4HY  C10  C12   aromatic  1.382  0.020  1.382
 4HY  C10  H101  single    0.930  0.020  1.080
 4HY  C11  H111  single    0.930  0.020  1.080
 4HY  C12  H121  single    0.930  0.020  1.080
 4HY  C13  C14   single    1.553  0.020  1.553
 4HY  C13  H131  single    0.970  0.020  1.090
 4HY  C13  H132  single    0.970  0.020  1.090
 4HY  C14  O3    deloc     1.242  0.020  1.242
 4HY  C14  O4    deloc     1.245  0.020  1.245
 4HY  O1   HO11  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
 4HY  C13   C1   C11   120.41  3.000
 4HY  C13   C1   C3    121.00  3.000
 4HY  C11   C1   C3    118.57  3.000
 4HY  O2    C2   C12   116.27  3.000
 4HY  O2    C2   C4    123.51  3.000
 4HY  C12   C2   C4    120.22  3.000
 4HY  HC31  C3   C5    120.05  3.000
 4HY  HC31  C3   C1    119.31  3.000
 4HY  C5    C3   C1    120.64  3.000
 4HY  HC41  C4   C6    119.81  3.000
 4HY  HC41  C4   C2    120.99  3.000
 4HY  C6    C4   C2    119.20  3.000
 4HY  I1    C5   C7    119.22  3.000
 4HY  I1    C5   C3    119.81  3.000
 4HY  C7    C5   C3    120.97  3.000
 4HY  I2    C6   C8    119.14  3.000
 4HY  I2    C6   C4    119.25  3.000
 4HY  C8    C6   C4    121.61  3.000
 4HY  O2    C7   C9    120.81  3.000
 4HY  O2    C7   C5    120.97  3.000
 4HY  C9    C7   C5    118.19  3.000
 4HY  O1    C8   C10   122.90  3.000
 4HY  O1    C8   C6    119.17  3.000
 4HY  C10   C8   C6    117.93  3.000
 4HY  I3    C9   C11   119.82  3.000
 4HY  I3    C9   C7    119.07  3.000
 4HY  C11   C9   C7    121.11  3.000
 4HY  H101  C10  C12   119.29  3.000
 4HY  H101  C10  C8    119.54  3.000
 4HY  C12   C10  C8    121.17  3.000
 4HY  H111  C11  C9    120.07  3.000
 4HY  H111  C11  C1    119.41  3.000
 4HY  C9    C11  C1    120.52  3.000
 4HY  H121  C12  C10   119.99  3.000
 4HY  H121  C12  C2    120.14  3.000
 4HY  C10   C12  C2    119.87  3.000
 4HY  H132  C13  H131  105.81  3.000
 4HY  H132  C13  C14   107.51  3.000
 4HY  H131  C13  C14   109.09  3.000
 4HY  H132  C13  C1    109.92  3.000
 4HY  H131  C13  C1    110.22  3.000
 4HY  C14   C13  C1    113.93  3.000
 4HY  O4    C14  O3    127.47  3.000
 4HY  O4    C14  C13   114.97  3.000
 4HY  O3    C14  C13   117.55  3.000
 4HY  C7    O2   C2    119.33  3.000
 4HY  HO11  O1   C8    110.39  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
 4HY  CONST_01  C7    C5   C3   C1     0.00   0.0  0
 4HY  CONST_02  C7    C9   C11  C1     0.00   0.0  0
 4HY  CONST_03  C8    C6   C4   C2     0.00   0.0  0
 4HY  CONST_04  C8    C10  C12  C2     0.00   0.0  0
 4HY  CONST_05  C9    C11  C1   C3     0.00   0.0  0
 4HY  CONST_06  C9    C7   C5   C3     0.00   0.0  0
 4HY  CONST_07  C10   C12  C2   C4     0.00   0.0  0
 4HY  CONST_08  C10   C8   C6   C4     0.00   0.0  0
 4HY  CONST_09  C11   C1   C3   C5     0.00   0.0  0
 4HY  CONST_10  C11   C9   C7   C5     0.00   0.0  0
 4HY  CONST_11  C12   C2   C4   C6     0.00   0.0  0
 4HY  CONST_12  C12   C10  C8   C6     0.00   0.0  0
 4HY  CONST_13  I1    C5   C3   C1   180.00   0.0  0
 4HY  CONST_14  I3    C9   C11  C1   180.00   0.0  0
 4HY  CONST_15  I2    C6   C4   C2   180.00   0.0  0
 4HY  CONST_16  O2    C7   C5   C3   180.00   0.0  0
 4HY  CONST_17  O1    C8   C6   C4   180.00   0.0  0
 4HY  CONST_18  C13   C1   C3   C5   180.00   0.0  0
 4HY  CONST_19  I3    C9   C7   C5   180.00   0.0  0
 4HY  CONST_20  O2    C2   C4   C6   180.00   0.0  0
 4HY  CONST_21  I1    C5   C7   C9   180.00   0.0  0
 4HY  CONST_22  C13   C1   C11  C9   180.00   0.0  0
 4HY  CONST_23  I2    C6   C8   C10  180.00   0.0  0
 4HY  CONST_24  O2    C2   C12  C10  180.00   0.0  0
 4HY  CONST_25  O2    C7   C9   C11  180.00   0.0  0
 4HY  CONST_26  O1    C8   C10  C12  180.00   0.0  0
 4HY  CONST_27  H101  C10  C12  C2   180.00   0.0  0
 4HY  CONST_28  H111  C11  C1   C3   180.00   0.0  0
 4HY  CONST_29  H121  C12  C2   C4   180.00   0.0  0
 4HY  CONST_30  HC31  C3   C5   C7   180.00   0.0  0
 4HY  CONST_31  HC41  C4   C6   C8   180.00   0.0  0
 4HY  Var_01    C5    C7   O2   C2    91.19  30.0  2
 4HY  Var_02    C12   C2   O2   C7   179.77  30.0  1
 4HY  Var_03    C14   C13  C1   C3   103.36  30.0  2
 4HY  Var_04    O3    C14  C13  C1     8.77  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
 4HY  plan-1  C1    0.020
 4HY  plan-1  C3    0.020
 4HY  plan-1  C5    0.020
 4HY  plan-1  C7    0.020
 4HY  plan-1  C9    0.020
 4HY  plan-1  C11   0.020
 4HY  plan-1  C13   0.020
 4HY  plan-1  I1    0.020
 4HY  plan-1  I3    0.020
 4HY  plan-1  O2    0.020
 4HY  plan-1  HC31  0.020
 4HY  plan-1  H111  0.020
 4HY  plan-2  C2    0.020
 4HY  plan-2  C4    0.020
 4HY  plan-2  C6    0.020
 4HY  plan-2  C8    0.020
 4HY  plan-2  C10   0.020
 4HY  plan-2  C12   0.020
 4HY  plan-2  I2    0.020
 4HY  plan-2  O2    0.020
 4HY  plan-2  O1    0.020
 4HY  plan-2  HC41  0.020
 4HY  plan-2  H101  0.020
 4HY  plan-2  H121  0.020
 4HY  plan-3  C13   0.020
 4HY  plan-3  C14   0.020
 4HY  plan-3  O3    0.020
 4HY  plan-3  O4    0.020

