# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 29 03:26:42 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: O-(4-hydroxy-3-iodophenyl)-3-iodo-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
#
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
 T33  T33  O-(4-hydroxy-3-iodophenyl)-3-iodo-L-tyrosine  ligand  35  22  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T33
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
 T33  C1    C  CR6   0   0.111   1.3292   0.9256  -2.8229
 T33  C2    C  CR16  0  -0.260   0.0849   0.3327  -3.0270
 T33  C3    C  CR6   0  -0.317  -0.8254   0.2194  -1.9907
 T33  I3    I  I     0   0.071  -2.6947  -0.6678  -2.3386
 T33  C4    C  CR6   0   0.427  -0.5181   0.6963  -0.7172
 T33  O4    O  O2    0  -0.504  -1.4633   0.5539   0.2425
 T33  C5    C  CR16  0  -0.329   0.7172   1.2958  -0.5073
 T33  C6    C  CR16  0  -0.305   1.6248   1.4025  -1.5517
 T33  C7    C  CH2   0  -0.538   2.3276   0.9777  -3.9421
 T33  C8    C  CH1   0  -0.210   3.1117  -0.3555  -4.0492
 T33  N8    N  NH2   0  -0.781   3.8663  -0.7226  -2.8755
 T33  C9    C  C     0   0.544   4.0421  -0.2909  -5.2435
 T33  O9    O  O     0  -0.434   5.2431  -0.2328  -5.1764
 T33  O10   O  OH1   0  -0.593   3.3710  -0.2650  -6.3884
 T33  C1'   C  CR6   0   0.287  -1.1789   0.9352   1.5317
 T33  C2'   C  CR16  0  -0.257  -0.5470   0.0426   2.3834
 T33  C3'   C  CR6   0  -0.336  -0.3190   0.4071   3.7006
 T33  I3'   I  I     0   0.078   0.6292  -0.9383   4.9987
 T33  C4'   C  CR6   0   0.428  -0.7166   1.6552   4.1818
 T33  O4'   O  OH1   0  -0.610  -0.4845   1.9530   5.4665
 T33  C5'   C  CR16  0  -0.377  -1.3446   2.5354   3.3027
 T33  C6'   C  CR16  0  -0.287  -1.5744   2.1822   1.9841
 T33  H2    H  HCR6  0   0.275  -0.1724  -0.0375  -4.0119
 T33  H5    H  HCR6  0   0.288   0.9838   1.6804   0.4684
 T33  H6    H  HCR6  0   0.266   2.5783   1.8798  -1.3628
 T33  H71   H  HCH2  0   0.265   3.0362   1.7932  -3.7757
 T33  H72   H  HCH2  0   0.266   1.8156   1.1869  -4.8831
 T33  H8    H  HCH1  0   0.282   2.3849  -1.1509  -4.2436
 T33  HN81  H  HNH2  0   0.346   4.5252   0.0071  -2.6319
 T33  HN82  H  HNH2  0   0.359   3.2412  -0.8218  -2.0862
 T33  HO1   H  HOH1  0   0.483   3.9846  -0.1724  -7.1323
 T33  H2'   H  HCR6  0   0.297  -0.2414  -0.9283   2.0155
 T33  HO'4  H  HOH1  0   0.484  -0.8104   2.8359   5.6765
 T33  H5'   H  HCR6  0   0.290  -1.6658   3.5082   3.6560
 T33  H6'   H  HCR6  0   0.288  -2.0708   2.8749   1.3170

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
 T33  C1   C2    aromatic  1.393  0.020  1.393
 T33  C1   C6    aromatic  1.389  0.020  1.389
 T33  C1   C7    single    1.501  0.020  1.501
 T33  C2   C3    aromatic  1.384  0.020  1.384
 T33  C2   H2    single    0.930  0.020  1.080
 T33  C3   I3    single    2.098  0.020  2.098
 T33  C3   C4    aromatic  1.394  0.020  1.394
 T33  C4   O4    single    1.355  0.020  1.355
 T33  C4   C5    aromatic  1.389  0.020  1.389
 T33  O4   C1'   single    1.374  0.020  1.374
 T33  C5   C6    aromatic  1.388  0.020  1.388
 T33  C5   H5    single    0.930  0.020  1.080
 T33  C6   H6    single    0.930  0.020  1.080
 T33  C7   C8    single    1.550  0.020  1.550
 T33  C7   H71   single    0.970  0.020  1.090
 T33  C7   H72   single    0.970  0.020  1.090
 T33  C8   N8    single    1.443  0.020  1.443
 T33  C8   C9    single    1.515  0.020  1.515
 T33  C8   H8    single    0.970  0.020  1.090
 T33  N8   HN81  single    0.890  0.020  1.040
 T33  N8   HN82  single    0.890  0.020  1.040
 T33  C9   O9    double    1.204  0.020  1.204
 T33  C9   O10   single    1.327  0.020  1.327
 T33  O10  HO1   single    0.850  0.020  0.980
 T33  C1'  C2'   aromatic  1.386  0.020  1.386
 T33  C1'  C6'   aromatic  1.384  0.020  1.384
 T33  C2'  C3'   aromatic  1.386  0.020  1.386
 T33  C2'  H2'   single    0.930  0.020  1.080
 T33  C3'  I3'   single    2.096  0.020  2.096
 T33  C3'  C4'   aromatic  1.395  0.020  1.395
 T33  C4'  O4'   single    1.339  0.020  1.339
 T33  C4'  C5'   aromatic  1.394  0.020  1.394
 T33  O4'  HO'4  single    0.850  0.020  0.980
 T33  C5'  C6'   aromatic  1.384  0.020  1.384
 T33  C5'  H5'   single    0.930  0.020  1.080
 T33  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
 T33  C7    C1   C6    121.93  3.000
 T33  C7    C1   C2    119.97  3.000
 T33  C6    C1   C2    118.04  3.000
 T33  H2    C2   C3    119.78  3.000
 T33  H2    C2   C1    119.39  3.000
 T33  C3    C2   C1    120.83  3.000
 T33  C4    C3   I3    119.50  3.000
 T33  C4    C3   C2    120.73  3.000
 T33  I3    C3   C2    119.77  3.000
 T33  C5    C4   O4    123.98  3.000
 T33  C5    C4   C3    118.80  3.000
 T33  O4    C4   C3    117.22  3.000
 T33  C1'   O4   C4    119.41  3.000
 T33  H5    C5   C6    119.35  3.000
 T33  H5    C5   C4    120.58  3.000
 T33  C6    C5   C4    120.07  3.000
 T33  H6    C6   C5    118.58  3.000
 T33  H6    C6   C1    119.88  3.000
 T33  C5    C6   C1    121.53  3.000
 T33  H72   C7   H71   107.00  3.000
 T33  H72   C7   C8    110.03  3.000
 T33  H71   C7   C8    108.91  3.000
 T33  H72   C7   C1    109.73  3.000
 T33  H71   C7   C1    110.10  3.000
 T33  C8    C7   C1    110.98  3.000
 T33  H8    C8   C9    107.38  3.000
 T33  H8    C8   N8    107.86  3.000
 T33  C9    C8   N8    109.32  3.000
 T33  H8    C8   C7    107.53  3.000
 T33  C9    C8   C7    109.17  3.000
 T33  N8    C8   C7    115.29  3.000
 T33  HN82  N8   HN81  106.55  3.000
 T33  HN82  N8   C8    109.66  3.000
 T33  HN81  N8   C8    110.65  3.000
 T33  O10   C9   O9    123.46  3.000
 T33  O10   C9   C8    111.73  3.000
 T33  O9    C9   C8    124.78  3.000
 T33  HO1   O10  C9    110.11  3.000
 T33  C6'   C1'  C2'   120.63  3.000
 T33  C6'   C1'  O4    119.83  3.000
 T33  C2'   C1'  O4    119.48  3.000
 T33  H2'   C2'  C3'   120.84  3.000
 T33  H2'   C2'  C1'   119.83  3.000
 T33  C3'   C2'  C1'   119.32  3.000
 T33  C4'   C3'  I3'   119.30  3.000
 T33  C4'   C3'  C2'   121.08  3.000
 T33  I3'   C3'  C2'   119.62  3.000
 T33  C5'   C4'  O4'   122.88  3.000
 T33  C5'   C4'  C3'   118.41  3.000
 T33  O4'   C4'  C3'   118.70  3.000
 T33  HO'4  O4'  C4'   110.73  3.000
 T33  H5'   C5'  C6'   119.37  3.000
 T33  H5'   C5'  C4'   119.66  3.000
 T33  C6'   C5'  C4'   120.97  3.000
 T33  H6'   C6'  C5'   120.00  3.000
 T33  H6'   C6'  C1'   120.41  3.000
 T33  C5'   C6'  C1'   119.59  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
 T33  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 T33  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 T33  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 T33  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 T33  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 T33  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 T33  CONST_07  C4'  C3'  C2'  C1'    0.00   0.0  0
 T33  CONST_08  C4'  C5'  C6'  C1'    0.00   0.0  0
 T33  CONST_09  C5'  C6'  C1'  C2'    0.00   0.0  0
 T33  CONST_10  C5'  C4'  C3'  C2'    0.00   0.0  0
 T33  CONST_11  C6'  C1'  C2'  C3'    0.00   0.0  0
 T33  CONST_12  C6'  C5'  C4'  C3'    0.00   0.0  0
 T33  CONST_13  I3   C3   C2   C1   180.00   0.0  0
 T33  CONST_14  O4   C4   C3   C2   180.00   0.0  0
 T33  CONST_15  C7   C1   C2   C3   180.00   0.0  0
 T33  CONST_16  C5   C4   C3   I3   180.00   0.0  0
 T33  CONST_17  C6   C5   C4   O4   180.00   0.0  0
 T33  CONST_18  C3'  C2'  C1'  O4   180.00   0.0  0
 T33  CONST_19  C5'  C6'  C1'  O4   180.00   0.0  0
 T33  CONST_20  C7   C1   C6   C5   180.00   0.0  0
 T33  CONST_21  I3'  C3'  C2'  C1'  180.00   0.0  0
 T33  CONST_22  O4'  C4'  C3'  C2'  180.00   0.0  0
 T33  CONST_23  C5'  C4'  C3'  I3'  180.00   0.0  0
 T33  CONST_24  C6'  C5'  C4'  O4'  180.00   0.0  0
 T33  CONST_25  H5   C5   C6   C1   180.00   0.0  0
 T33  CONST_26  H6   C6   C1   C2   180.00   0.0  0
 T33  CONST_27  H2   C2   C3   C4   180.00   0.0  0
 T33  CONST_28  H5'  C5'  C6'  C1'  180.00   0.0  0
 T33  CONST_29  H6'  C6'  C1'  C2'  180.00   0.0  0
 T33  CONST_30  H2'  C2'  C3'  C4'  180.00   0.0  0
 T33  CONST_31  HO1  O10  C9   C8   180.00   0.0  0
 T33  Var_01    C2'  C1'  O4   C4   -85.71  30.0  2
 T33  Var_02    C8   C7   C1   C2   -82.67  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 T33  chir_01  C8  C7  N8  C9  positiv

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
 T33  plan-1  C1   0.020
 T33  plan-1  C2   0.020
 T33  plan-1  C3   0.020
 T33  plan-1  I3   0.020
 T33  plan-1  C4   0.020
 T33  plan-1  O4   0.020
 T33  plan-1  C5   0.020
 T33  plan-1  C6   0.020
 T33  plan-1  C7   0.020
 T33  plan-1  H2   0.020
 T33  plan-1  H5   0.020
 T33  plan-1  H6   0.020
 T33  plan-2  O4   0.020
 T33  plan-2  C1'  0.020
 T33  plan-2  C2'  0.020
 T33  plan-2  C3'  0.020
 T33  plan-2  I3'  0.020
 T33  plan-2  C4'  0.020
 T33  plan-2  O4'  0.020
 T33  plan-2  C5'  0.020
 T33  plan-2  C6'  0.020
 T33  plan-2  H2'  0.020
 T33  plan-2  H5'  0.020
 T33  plan-2  H6'  0.020
 T33  plan-3  C8   0.020
 T33  plan-3  C9   0.020
 T33  plan-3  O9   0.020
 T33  plan-3  O10  0.020
 T33  plan-3  HO1  0.020

