# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 11:46:42 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1cc(I)c(Oc2cc(I)c(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
 T44  T44  O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine  ligand  35  24  .  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_T44
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
 T44  C1    C  CR6   0   0.136  -0.0388  -0.3547   3.8984
 T44  C2    C  CR16  0  -0.301   1.1961  -0.3438   3.2590
 T44  C3    C  CR6   0  -0.280   1.3234   0.2033   1.9912
 T44  C4    C  CR6   0   0.400   0.2263   0.7577   1.3434
 T44  C5    C  CR6   0  -0.277  -1.0071   0.7482   1.9876
 T44  C6    C  CR16  0  -0.278  -1.1400   0.1999   3.2518
 T44  C7    C  CH2   0  -0.543  -0.1824  -0.9054   5.2865
 T44  C8    C  CH1   0  -0.211  -0.0994   0.2237   6.3454
 T44  C9    C  C     0   0.546  -0.2845  -0.3810   7.7240
 T44  C1'   C  CR6   0   0.381   0.1678   0.5889  -1.0013
 T44  C2'   C  CR16  0  -0.301   0.2890   1.2661  -2.2069
 T44  C3'   C  CR6   0  -0.310   0.1028   0.5705  -3.3872
 T44  C4'   C  CR6   0   0.442  -0.2021  -0.7917  -3.4051
 T44  C5'   C  CR6   0  -0.309  -0.3143  -1.4315  -2.1746
 T44  C6'   C  CR16  0  -0.301  -0.1357  -0.7631  -0.9719
 T44  N8    N  NH2   0  -0.780   1.1131   1.0036   6.3229
 T44  O4    O  O2    0  -0.486   0.3647   1.3387   0.1228
 T44  O4'   O  OH1   0  -0.627  -0.4401  -1.4465  -4.5621
 T44  O9    O  O     0  -0.432   0.5718  -0.4385   8.5681
 T44  O10   O  OH1   0  -0.593  -1.5083  -0.8688   7.8855
 T44  I3    I  I     0   0.112   3.1887   0.2062   1.0374
 T44  I3'   I  I     0   0.097   0.2757   1.5858  -5.2124
 T44  I5    I  I     0   0.113  -2.6732   1.5818   1.0292
 T44  I5'   I  I     0   0.097  -0.7739  -3.4766  -2.1431
 T44  H2    H  HCR6  0   0.289   2.0552  -0.7772   3.7539
 T44  H6    H  HCR6  0   0.287  -2.1037   0.1943   3.7449
 T44  H71   H  HCH2  0   0.272   0.6077  -1.6355   5.4777
 T44  H72   H  HCH2  0   0.276  -1.1356  -1.4293   5.3717
 T44  H8    H  HCH1  0   0.288  -0.9396   0.9048   6.1743
 T44  H2'   H  HCR6  0   0.304   0.5237   2.3220  -2.2059
 T44  H6'   H  HCR6  0   0.310  -0.2343  -1.2950  -0.0352
 T44  HN81  H  HNH2  0   0.349   1.9282   0.4047   6.3828
 T44  HN82  H  HNH2  0   0.361   1.1827   1.5007   5.4448
 T44  HO4'  H  HOH1  0   0.488   0.3803  -1.7912  -4.9381
 T44  HO1   H  HOH1  0   0.484  -1.5880  -1.2861   8.7565

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
 T44  C1   C2    aromatic  1.391  0.020  1.391
 T44  C1   C6    aromatic  1.392  0.020  1.392
 T44  C1   C7    single    1.500  0.020  1.500
 T44  C2   C3    aromatic  1.387  0.020  1.387
 T44  C2   H2    single    0.930  0.020  1.080
 T44  C3   C4    aromatic  1.390  0.020  1.390
 T44  C3   I3    single    2.095  0.020  2.095
 T44  C4   C5    aromatic  1.392  0.020  1.392
 T44  C4   O4    single    1.359  0.020  1.359
 T44  C5   C6    aromatic  1.384  0.020  1.384
 T44  C5   I5    single    2.095  0.020  2.095
 T44  C6   H6    single    0.930  0.020  1.080
 T44  C7   C8    single    1.550  0.020  1.550
 T44  C7   H71   single    0.970  0.020  1.090
 T44  C7   H72   single    0.970  0.020  1.090
 T44  C8   C9    single    1.517  0.020  1.517
 T44  C8   N8    single    1.442  0.020  1.442
 T44  C8   H8    single    0.970  0.020  1.090
 T44  C9   O9    double    1.204  0.020  1.204
 T44  C9   O10   single    1.327  0.020  1.327
 T44  C1'  C2'   aromatic  1.388  0.020  1.388
 T44  C1'  C6'   aromatic  1.386  0.020  1.386
 T44  C1'  O4    single    1.365  0.020  1.365
 T44  C2'  C3'   aromatic  1.383  0.020  1.383
 T44  C2'  H2'   single    0.930  0.020  1.080
 T44  C3'  C4'   aromatic  1.396  0.020  1.396
 T44  C3'  I3'   single    2.096  0.020  2.096
 T44  C4'  C5'   aromatic  1.391  0.020  1.391
 T44  C4'  O4'   single    1.351  0.020  1.351
 T44  C5'  C6'   aromatic  1.387  0.020  1.387
 T44  C5'  I5'   single    2.096  0.020  2.096
 T44  C6'  H6'   single    0.930  0.020  1.080
 T44  N8   HN81  single    0.890  0.020  1.040
 T44  N8   HN82  single    0.890  0.020  1.040
 T44  O4'  HO4'  single    0.850  0.020  0.980
 T44  O10  HO1   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
 T44  C7    C1   C6    120.02  3.000
 T44  C7    C1   C2    120.88  3.000
 T44  C6    C1   C2    119.06  3.000
 T44  H2    C2   C3    120.22  3.000
 T44  H2    C2   C1    119.44  3.000
 T44  C3    C2   C1    120.33  3.000
 T44  I3    C3   C4    119.35  3.000
 T44  I3    C3   C2    119.91  3.000
 T44  C4    C3   C2    120.74  3.000
 T44  O4    C4   C5    120.60  3.000
 T44  O4    C4   C3    120.60  3.000
 T44  C5    C4   C3    118.77  3.000
 T44  I5    C5   C6    119.94  3.000
 T44  I5    C5   C4    119.36  3.000
 T44  C6    C5   C4    120.70  3.000
 T44  H6    C6   C5    120.22  3.000
 T44  H6    C6   C1    119.38  3.000
 T44  C5    C6   C1    120.40  3.000
 T44  H72   C7   H71   107.29  3.000
 T44  H72   C7   C8    110.07  3.000
 T44  H71   C7   C8    109.17  3.000
 T44  H72   C7   C1    109.40  3.000
 T44  H71   C7   C1    109.76  3.000
 T44  C8    C7   C1    111.07  3.000
 T44  H8    C8   N8    107.84  3.000
 T44  H8    C8   C9    107.24  3.000
 T44  N8    C8   C9    109.42  3.000
 T44  H8    C8   C7    107.78  3.000
 T44  N8    C8   C7    115.36  3.000
 T44  C9    C8   C7    108.90  3.000
 T44  O10   C9   O9    123.57  3.000
 T44  O10   C9   C8    111.70  3.000
 T44  O9    C9   C8    124.72  3.000
 T44  O4    C1'  C6'   123.35  3.000
 T44  O4    C1'  C2'   115.75  3.000
 T44  C6'   C1'  C2'   120.90  3.000
 T44  H2'   C2'  C3'   121.40  3.000
 T44  H2'   C2'  C1'   119.64  3.000
 T44  C3'   C2'  C1'   118.96  3.000
 T44  I3'   C3'  C4'   118.66  3.000
 T44  I3'   C3'  C2'   119.25  3.000
 T44  C4'   C3'  C2'   122.09  3.000
 T44  O4'   C4'  C5'   121.36  3.000
 T44  O4'   C4'  C3'   121.51  3.000
 T44  C5'   C4'  C3'   117.06  3.000
 T44  I5'   C5'  C6'   119.02  3.000
 T44  I5'   C5'  C4'   118.65  3.000
 T44  C6'   C5'  C4'   122.32  3.000
 T44  H6'   C6'  C5'   120.13  3.000
 T44  H6'   C6'  C1'   121.20  3.000
 T44  C5'   C6'  C1'   118.67  3.000
 T44  HN82  N8   HN81  106.65  3.000
 T44  HN82  N8   C8    109.70  3.000
 T44  HN81  N8   C8    110.85  3.000
 T44  C1'   O4   C4    119.34  3.000
 T44  HO4'  O4'  C4'   110.90  3.000
 T44  HO1   O10  C9    110.09  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
 T44  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 T44  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 T44  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 T44  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 T44  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 T44  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 T44  CONST_07  C4'  C3'  C2'  C1'    0.00   0.0  0
 T44  CONST_08  C4'  C5'  C6'  C1'    0.00   0.0  0
 T44  CONST_09  C5'  C6'  C1'  C2'    0.00   0.0  0
 T44  CONST_10  C5'  C4'  C3'  C2'    0.00   0.0  0
 T44  CONST_11  C6'  C1'  C2'  C3'    0.00   0.0  0
 T44  CONST_12  C6'  C5'  C4'  C3'    0.00   0.0  0
 T44  CONST_13  I3   C3   C2   C1   180.00   0.0  0
 T44  CONST_14  I5   C5   C6   C1   180.00   0.0  0
 T44  CONST_15  O4   C4   C3   C2   180.00   0.0  0
 T44  CONST_16  C7   C1   C2   C3   180.00   0.0  0
 T44  CONST_17  I5   C5   C4   C3   180.00   0.0  0
 T44  CONST_18  I3   C3   C4   C5   180.00   0.0  0
 T44  CONST_19  C7   C1   C6   C5   180.00   0.0  0
 T44  CONST_20  O4   C4   C5   C6   180.00   0.0  0
 T44  CONST_21  I3'  C3'  C2'  C1'  180.00   0.0  0
 T44  CONST_22  I5'  C5'  C6'  C1'  180.00   0.0  0
 T44  CONST_23  O4'  C4'  C3'  C2'  180.00   0.0  0
 T44  CONST_24  O4   C1'  C2'  C3'  180.00   0.0  0
 T44  CONST_25  I5'  C5'  C4'  C3'  180.00   0.0  0
 T44  CONST_26  I3'  C3'  C4'  C5'  180.00   0.0  0
 T44  CONST_27  O4   C1'  C6'  C5'  180.00   0.0  0
 T44  CONST_28  O4'  C4'  C5'  C6'  180.00   0.0  0
 T44  CONST_29  H6   C6   C1   C2   180.00   0.0  0
 T44  CONST_30  H2   C2   C3   C4   180.00   0.0  0
 T44  CONST_31  H6'  C6'  C1'  C2'  180.00   0.0  0
 T44  CONST_32  H2'  C2'  C3'  C4'  180.00   0.0  0
 T44  CONST_33  HO1  O10  C9   C8   180.00   0.0  0
 T44  Var_01    C2'  C1'  O4   C4   178.15  30.0  3
 T44  Var_02    C8   C7   C1   C2    95.46  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
 T44  chir_01  C8  C7  C9  N8  negativ

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
 T44  plan-1  C1   0.020
 T44  plan-1  C2   0.020
 T44  plan-1  C3   0.020
 T44  plan-1  C4   0.020
 T44  plan-1  C5   0.020
 T44  plan-1  C6   0.020
 T44  plan-1  C7   0.020
 T44  plan-1  O4   0.020
 T44  plan-1  I3   0.020
 T44  plan-1  I5   0.020
 T44  plan-1  H2   0.020
 T44  plan-1  H6   0.020
 T44  plan-2  C1'  0.020
 T44  plan-2  C2'  0.020
 T44  plan-2  C3'  0.020
 T44  plan-2  C4'  0.020
 T44  plan-2  C5'  0.020
 T44  plan-2  C6'  0.020
 T44  plan-2  O4   0.020
 T44  plan-2  O4'  0.020
 T44  plan-2  I3'  0.020
 T44  plan-2  I5'  0.020
 T44  plan-2  H2'  0.020
 T44  plan-2  H6'  0.020
 T44  plan-3  C8   0.020
 T44  plan-3  C9   0.020
 T44  plan-3  O9   0.020
 T44  plan-3  O10  0.020
 T44  plan-3  HO1  0.020

