# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 01:31:21 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  34  24  .  2020-10-21  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.0112  -0.3845   3.8521
 T44  C2    C  CR16   0  -0.305   1.2357  -0.3750   3.2343
 T44  C3    C  CR6    0  -0.282   1.3861   0.1551   1.9615
 T44  C4    C  CR6    0   0.397   0.3026   0.6980   1.2827
 T44  C5    C  CR6    0  -0.278  -0.9426   0.6922   1.9054
 T44  C6    C  CR16   0  -0.282  -1.0996   0.1595   3.1729
 T44  C7    C  CH2    0  -0.528  -0.1788  -0.9084   5.2463
 T44  C8    C  CH1    0  -0.205  -0.1662   0.2208   6.3040
 T44  C9    C  C      0   0.407  -0.4042  -0.4235   7.6911
 T44  C1'   C  C      0   0.372   0.2675   0.4945  -1.0592
 T44  C2'   C  C1     0  -0.296   0.3878   1.1473  -2.2748
 T44  C3'   C  C      0  -0.340   0.2033   0.4390  -3.4502
 T44  C4'   C  C      0   0.463  -0.1069  -0.9247  -3.4523
 T44  C5'   C  C      0  -0.332  -0.2175  -1.5432  -2.2066
 T44  C6'   C  C1     0  -0.289  -0.0345  -0.8572  -1.0168
 T44  N8    N  NH2    0  -0.791   1.0236   1.0443   6.3005
 T44  O4    O  O2     0  -0.489   0.4649   1.2611   0.0570
 T44  O4'   O  OH1    0  -0.597  -0.3010  -1.6715  -4.5425
 T44  O9    O  O      0  -0.598   0.5427  -0.4175   8.4994
 T44  O10   O  OC    -1  -0.618  -1.5317  -0.9277   7.8636
 T44  I3    I  I      0   0.103   3.2704   0.1480   1.0430
 T44  I3'   I  I      0   0.106   0.3984   1.4747  -5.2703
 T44  I5    I  I      0   0.104  -2.5916   1.5161   0.9069
 T44  I5'   I  I      0   0.098  -0.6826  -3.5869  -2.1341
 T44  H2    H  HCR6   0   0.286   2.0869  -0.7987   3.7513
 T44  H6    H  HCR6   0   0.283  -2.0734   0.1585   3.6461
 T44  H71   H  HCH2   0   0.246   0.6221  -1.6202   5.4663
 T44  H72   H  HCH2   0   0.251  -1.1230  -1.4504   5.3212
 T44  H8    H  HCH1   0   0.221  -1.0255   0.8687   6.0921
 T44  H2'   H  H      0   0.304   0.6236   2.2029  -2.2922
 T44  H6'   H  H      0   0.309  -0.1336  -1.3788  -0.0742
 T44  HN81  H  HNH2   0   0.329   1.8032   0.5172   6.6716
 T44  HN82  H  HNH2   0   0.337   1.2691   1.3249   5.3592
 T44  HO4'  H  HOH1   0   0.478  -0.2489  -1.1570  -5.3582

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  1.392  0.020  1.392
 T44  C1   C6    aromatic  1.393  0.020  1.393
 T44  C1   C7    single    1.499  0.020  1.499
 T44  C2   C3    aromatic  1.387  0.020  1.387
 T44  C2   H2    single    0.930  0.020  1.080
 T44  C3   C4    aromatic  1.389  0.020  1.389
 T44  C3   I3    single    2.096  0.020  2.096
 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    2.096  0.020  2.096
 T44  C6   H6    single    0.930  0.020  1.080
 T44  C7   C8    single    1.547  0.020  1.547
 T44  C7   H71   single    0.970  0.020  1.090
 T44  C7   H72   single    0.970  0.020  1.090
 T44  C8   C9    single    1.548  0.020  1.548
 T44  C8   N8    single    1.447  0.020  1.447
 T44  C8   H8    single    0.970  0.020  1.090
 T44  C9   O9    deloc     1.245  0.020  1.245
 T44  C9   O10   deloc     1.247  0.020  1.247
 T44  C1'  C2'   aromatic  1.385  0.020  1.385
 T44  C1'  C6'   aromatic  1.386  0.020  1.386
 T44  C1'  O4    single    1.368  0.020  1.368
 T44  C2'  C3'   aromatic  1.385  0.020  1.385
 T44  C2'  H2'   single    0.930  0.020  1.080
 T44  C3'  C4'   aromatic  1.399  0.020  1.399
 T44  C3'  I3'   single    2.103  0.020  2.103
 T44  C4'  C5'   aromatic  1.395  0.020  1.395
 T44  C4'  O4'   single    1.336  0.020  1.336
 T44  C5'  C6'   aromatic  1.386  0.020  1.386
 T44  C5'  I5'   single    2.097  0.020  2.097
 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

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    120.17  3.000
 T44  C7    C1   C2    121.04  3.000
 T44  C6    C1   C2    118.74  3.000
 T44  H2    C2   C3    120.18  3.000
 T44  H2    C2   C1    119.33  3.000
 T44  C3    C2   C1    120.48  3.000
 T44  I3    C3   C4    119.24  3.000
 T44  I3    C3   C2    119.89  3.000
 T44  C4    C3   C2    120.88  3.000
 T44  O4    C4   C5    120.81  3.000
 T44  O4    C4   C3    120.64  3.000
 T44  C5    C4   C3    118.52  3.000
 T44  I5    C5   C6    119.89  3.000
 T44  I5    C5   C4    119.26  3.000
 T44  C6    C5   C4    120.85  3.000
 T44  H6    C6   C5    120.18  3.000
 T44  H6    C6   C1    119.28  3.000
 T44  C5    C6   C1    120.54  3.000
 T44  H72   C7   H71   107.25  3.000
 T44  H72   C7   C8    108.82  3.000
 T44  H71   C7   C8    109.36  3.000
 T44  H72   C7   C1    109.52  3.000
 T44  H71   C7   C1    109.43  3.000
 T44  C8    C7   C1    112.32  3.000
 T44  H8    C8   N8    107.91  3.000
 T44  H8    C8   C9    107.37  3.000
 T44  N8    C8   C9    111.44  3.000
 T44  H8    C8   C7    107.02  3.000
 T44  N8    C8   C7    114.86  3.000
 T44  C9    C8   C7    107.91  3.000
 T44  O10   C9   O9    126.86  3.000
 T44  O10   C9   C8    115.54  3.000
 T44  O9    C9   C8    117.57  3.000
 T44  O4    C1'  C6'   123.57  3.000
 T44  O4    C1'  C2'   116.06  3.000
 T44  C6'   C1'  C2'   120.37  3.000
 T44  H2'   C2'  C3'   120.97  3.000
 T44  H2'   C2'  C1'   119.54  3.000
 T44  C3'   C2'  C1'   119.50  3.000
 T44  I3'   C3'  C4'   119.97  3.000
 T44  I3'   C3'  C2'   118.06  3.000
 T44  C4'   C3'  C2'   121.97  3.000
 T44  O4'   C4'  C5'   118.00  3.000
 T44  O4'   C4'  C3'   125.35  3.000
 T44  C5'   C4'  C3'   116.65  3.000
 T44  I5'   C5'  C6'   118.82  3.000
 T44  I5'   C5'  C4'   118.71  3.000
 T44  C6'   C5'  C4'   122.47  3.000
 T44  H6'   C6'  C5'   119.83  3.000
 T44  H6'   C6'  C1'   121.13  3.000
 T44  C5'   C6'  C1'   119.04  3.000
 T44  HN82  N8   HN81  107.37  3.000
 T44  HN82  N8   C8    111.06  3.000
 T44  HN81  N8   C8    109.65  3.000
 T44  C1'   O4   C4    119.10  3.000
 T44  HO4'  O4'  C4'   112.56  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  Var_01    C2'  C1'  O4   C4   177.06  30.0  2
 T44  Var_02    C8   C7   C1   C2    96.91  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

