# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 17:16:28 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 4-{4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy}phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)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
 T2B  T2B  4-{4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy}phenol  ligand  36  21  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T2B
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
 T2B  O4   O  OH1   0  -0.668  -7.2583  -0.6355   0.2702
 T2B  C17  C  CH2   0  -0.130  -6.2471  -0.3339   1.2006
 T2B  C15  C  CH1   0  -0.124  -4.9048  -0.2424   0.4922
 T2B  N1   N  NH2   0  -0.783  -4.9164   0.8402  -0.4724
 T2B  C13  C  CH2   0  -0.537  -3.7934  -0.1479   1.5597
 T2B  C1   C  CR6   0   0.145  -2.4244  -0.0671   0.9538
 T2B  C11  C  CR16  0  -0.303  -1.8399   1.1643   0.6744
 T2B  C9   C  CR6   0  -0.284  -0.5932   1.2300   0.0717
 T2B  I3   I  I     0   0.098   0.2618   3.0971  -0.3483
 T2B  C7   C  CR6   0   0.409   0.0988   0.0745  -0.2731
 T2B  C5   C  CR6   0  -0.280  -0.4935  -1.1542   0.0034
 T2B  I1   I  I     0   0.099   0.5134  -2.9160  -0.5228
 T2B  C3   C  CR16  0  -0.287  -1.7395  -1.2277   0.6036
 T2B  O2   O  O2    0  -0.493   1.2995   0.1444  -0.8957
 T2B  C2   C  CR6   0   0.352   2.4451   0.1317  -0.1315
 T2B  C12  C  CR16  0  -0.315   3.6456   0.0915  -0.8275
 T2B  C10  C  CR16  0  -0.328   4.8468   0.0884  -0.1410
 T2B  C8   C  CR6   0   0.342   4.8618   0.1240   1.2522
 T2B  O1   O  OH1   0  -0.637   6.0613   0.1195   1.8735
 T2B  C6   C  CR16  0  -0.374   3.6552   0.1617   1.9391
 T2B  C4   C  CR16  0  -0.316   2.4466   0.1666   1.2525
 T2B  H1   H  HOH1  0   0.453  -8.0922  -0.6843   0.7455
 T2B  H2   H  HCH2  0   0.188  -6.4403   0.6197   1.7148
 T2B  H3   H  HCH2  0   0.198  -6.1780  -1.1032   1.9806
 T2B  H4   H  HCH1  0   0.237  -4.7519  -1.1746  -0.0634
 T2B  H5   H  HNH2  0   0.337  -4.9500   1.7336   0.0065
 T2B  H6   H  HNH2  0   0.351  -4.0604   0.8409  -1.0127
 T2B  H8   H  HCH2  0   0.253  -3.9690   0.7312   2.1872
 T2B  H9   H  HCH2  0   0.255  -3.8504  -1.0199   2.2156
 T2B  H10  H  HCR6  0   0.283  -2.3590   2.0739   0.9458
 T2B  H11  H  HCR6  0   0.282  -2.1868  -2.1912   0.8111
 T2B  H12  H  HCR6  0   0.273   3.6431   0.0624  -1.9097
 T2B  H13  H  HCR6  0   0.269   5.7791   0.0561  -0.6907
 T2B  H14  H  HOH1  0   0.473   5.9420   0.1407   2.8293
 T2B  H15  H  HCR6  0   0.277   3.6421   0.1895   3.0224
 T2B  H16  H  HCR6  0   0.285   1.5275   0.1988   1.8233

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
 T2B  O1   C8   single    1.351  0.020  1.351
 T2B  C8   C10  aromatic  1.394  0.020  1.394
 T2B  C8   C6   aromatic  1.389  0.020  1.389
 T2B  C10  C12  aromatic  1.384  0.020  1.384
 T2B  C6   C4   aromatic  1.390  0.020  1.390
 T2B  C12  C2   aromatic  1.388  0.020  1.388
 T2B  C4   C2   aromatic  1.384  0.020  1.384
 T2B  C2   O2   single    1.377  0.020  1.377
 T2B  I3   C9   single    2.096  0.020  2.096
 T2B  O2   C7   single    1.354  0.020  1.354
 T2B  C7   C9   aromatic  1.390  0.020  1.390
 T2B  C7   C5   aromatic  1.392  0.020  1.392
 T2B  C9   C11  aromatic  1.386  0.020  1.386
 T2B  I1   C5   single    2.096  0.020  2.096
 T2B  C5   C3   aromatic  1.385  0.020  1.385
 T2B  C11  C1   aromatic  1.391  0.020  1.391
 T2B  C3   C1   aromatic  1.392  0.020  1.392
 T2B  C15  N1   single    1.450  0.020  1.450
 T2B  C15  C17  single    1.521  0.020  1.521
 T2B  C15  C13  single    1.544  0.020  1.544
 T2B  C1   C13  single    1.499  0.020  1.499
 T2B  C17  O4   single    1.407  0.020  1.407
 T2B  O4   H1   single    0.850  0.020  0.980
 T2B  C17  H2   single    0.970  0.020  1.090
 T2B  C17  H3   single    0.970  0.020  1.090
 T2B  C15  H4   single    0.970  0.020  1.090
 T2B  N1   H5   single    0.890  0.020  1.040
 T2B  N1   H6   single    0.890  0.020  1.040
 T2B  C13  H8   single    0.970  0.020  1.090
 T2B  C13  H9   single    0.970  0.020  1.090
 T2B  C11  H10  single    0.930  0.020  1.080
 T2B  C3   H11  single    0.930  0.020  1.080
 T2B  C12  H12  single    0.930  0.020  1.080
 T2B  C10  H13  single    0.930  0.020  1.080
 T2B  O1   H14  single    0.850  0.020  0.980
 T2B  C6   H15  single    0.930  0.020  1.080
 T2B  C4   H16  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
 T2B  H1   O4   C17  107.91  3.000
 T2B  H3   C17  H2   106.63  3.000
 T2B  H3   C17  C15  108.52  3.000
 T2B  H2   C17  C15  108.69  3.000
 T2B  H3   C17  O4   111.41  3.000
 T2B  H2   C17  O4   111.63  3.000
 T2B  C15  C17  O4   109.84  3.000
 T2B  H4   C15  C13  107.59  3.000
 T2B  H4   C15  N1   107.39  3.000
 T2B  C13  C15  N1   114.84  3.000
 T2B  H4   C15  C17  107.94  3.000
 T2B  C13  C15  C17  108.49  3.000
 T2B  N1   C15  C17  110.35  3.000
 T2B  H6   N1   H5   106.23  3.000
 T2B  H6   N1   C15  110.42  3.000
 T2B  H5   N1   C15  110.11  3.000
 T2B  H9   C13  H8   106.77  3.000
 T2B  H9   C13  C1   109.47  3.000
 T2B  H8   C13  C1   109.57  3.000
 T2B  H9   C13  C15  109.19  3.000
 T2B  H8   C13  C15  109.28  3.000
 T2B  C1   C13  C15  112.41  3.000
 T2B  C3   C1   C11  118.72  3.000
 T2B  C3   C1   C13  120.39  3.000
 T2B  C11  C1   C13  120.83  3.000
 T2B  H10  C11  C9   120.04  3.000
 T2B  H10  C11  C1   119.48  3.000
 T2B  C9   C11  C1   120.47  3.000
 T2B  C7   C9   I3   119.18  3.000
 T2B  C7   C9   C11  121.07  3.000
 T2B  I3   C9   C11  119.75  3.000
 T2B  O2   C7   C5   120.94  3.000
 T2B  C5   C7   C9   118.21  3.000
 T2B  O2   C7   C9   120.82  3.000
 T2B  C3   C5   I1   119.76  3.000
 T2B  C3   C5   C7   121.05  3.000
 T2B  I1   C5   C7   119.19  3.000
 T2B  H11  C3   C5   120.14  3.000
 T2B  H11  C3   C1   119.37  3.000
 T2B  C5   C3   C1   120.49  3.000
 T2B  C2   O2   C7   118.81  3.000
 T2B  C4   C2   C12  120.06  3.000
 T2B  C4   C2   O2   123.74  3.000
 T2B  C12  C2   O2   116.19  3.000
 T2B  H12  C12  C10  119.86  3.000
 T2B  H12  C12  C2   120.00  3.000
 T2B  C10  C12  C2   120.14  3.000
 T2B  H13  C10  C8   119.93  3.000
 T2B  H13  C10  C12  119.72  3.000
 T2B  C8   C10  C12  120.35  3.000
 T2B  C6   C8   O1   122.96  3.000
 T2B  C6   C8   C10  119.06  3.000
 T2B  O1   C8   C10  117.98  3.000
 T2B  H14  O1   C8   110.25  3.000
 T2B  H15  C6   C4   118.89  3.000
 T2B  H15  C6   C8   120.37  3.000
 T2B  C4   C6   C8   120.74  3.000
 T2B  H16  C4   C6   118.55  3.000
 T2B  H16  C4   C2   121.80  3.000
 T2B  C6   C4   C2   119.65  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
 T2B  CONST_01  C7   C9   C11  C1     0.00   0.0  0
 T2B  CONST_02  C7   C5   C3   C1     0.00   0.0  0
 T2B  CONST_03  C5   C7   C9   C11    0.00   0.0  0
 T2B  CONST_04  C5   C3   C1   C11    0.00   0.0  0
 T2B  CONST_05  C3   C5   C7   C9     0.00   0.0  0
 T2B  CONST_06  C3   C1   C11  C9     0.00   0.0  0
 T2B  CONST_07  C8   C10  C12  C2     0.00   0.0  0
 T2B  CONST_08  C8   C6   C4   C2     0.00   0.0  0
 T2B  CONST_09  C6   C8   C10  C12    0.00   0.0  0
 T2B  CONST_10  C6   C4   C2   C12    0.00   0.0  0
 T2B  CONST_11  C4   C6   C8   C10    0.00   0.0  0
 T2B  CONST_12  C4   C2   C12  C10    0.00   0.0  0
 T2B  CONST_13  C9   C11  C1   C13  180.00   0.0  0
 T2B  CONST_14  C5   C3   C1   C13  180.00   0.0  0
 T2B  CONST_15  I3   C9   C11  C1   180.00   0.0  0
 T2B  CONST_16  I1   C5   C3   C1   180.00   0.0  0
 T2B  CONST_17  O2   C7   C9   C11  180.00   0.0  0
 T2B  CONST_18  I1   C5   C7   C9   180.00   0.0  0
 T2B  CONST_19  C5   C7   C9   I3   180.00   0.0  0
 T2B  CONST_20  O2   C7   C5   C3   180.00   0.0  0
 T2B  CONST_21  C10  C12  C2   O2   180.00   0.0  0
 T2B  CONST_22  C6   C4   C2   O2   180.00   0.0  0
 T2B  CONST_23  O1   C8   C10  C12  180.00   0.0  0
 T2B  CONST_24  C4   C6   C8   O1   180.00   0.0  0
 T2B  CONST_25  H11  C3   C1   C11  180.00   0.0  0
 T2B  CONST_26  H10  C11  C9   C7   180.00   0.0  0
 T2B  CONST_27  H13  C10  C12  C2   180.00   0.0  0
 T2B  CONST_28  H15  C6   C4   C2   180.00   0.0  0
 T2B  CONST_29  H16  C4   C2   C12  180.00   0.0  0
 T2B  CONST_30  H12  C12  C10  C8   180.00   0.0  0
 T2B  Var_01    C12  C2   O2   C7   174.74  30.0  2
 T2B  Var_02    C11  C1   C13  C15   91.62  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
 T2B  chir_01  C15  N1  C17  C13  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
 T2B  plan-1  C13  0.020
 T2B  plan-1  C1   0.020
 T2B  plan-1  C11  0.020
 T2B  plan-1  C9   0.020
 T2B  plan-1  I3   0.020
 T2B  plan-1  C7   0.020
 T2B  plan-1  C5   0.020
 T2B  plan-1  I1   0.020
 T2B  plan-1  C3   0.020
 T2B  plan-1  O2   0.020
 T2B  plan-1  H10  0.020
 T2B  plan-1  H11  0.020
 T2B  plan-2  O2   0.020
 T2B  plan-2  C2   0.020
 T2B  plan-2  C12  0.020
 T2B  plan-2  C10  0.020
 T2B  plan-2  C8   0.020
 T2B  plan-2  O1   0.020
 T2B  plan-2  C6   0.020
 T2B  plan-2  C4   0.020
 T2B  plan-2  H12  0.020
 T2B  plan-2  H13  0.020
 T2B  plan-2  H15  0.020
 T2B  plan-2  H16  0.020

