# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 04:19:10 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 4-[(2S)-2-hydroxy-3-{[(2R)-2-hydroxy-3-(4-sulfamoylphenoxy)propyl]tellanyl}propoxy]benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(OC[C@H](O)C[Te]C[C@H](O)COc2ccc(cc2)[S](N)(=O)=O)cc1
#
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
 OJ4  OJ4  4-[(2S)-2-hydroxy-3-{[(2R)-2-hydroxy-3-(4-sulfamoylphenoxy)propyl]tellanyl}propoxy]benzene-1-sulfonamide  ligand  55  31  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OJ4
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
 OJ4  C10  C   CR16  0  -0.337   -7.4169  -0.8287  -0.8440
 OJ4  C18  C   CR16  0  -0.374   -6.4990   1.0871   0.3086
 OJ4  C23  C   CR16  0  -0.337    7.4833  -0.9634  -0.6001
 OJ4  C31  C   CR16  0  -0.373    6.5060   1.0561   0.2975
 OJ4  C11  C   CR16  0  -0.218   -8.6617  -0.2341  -0.8523
 OJ4  C17  C   CR16  0  -0.197   -7.7493   1.6800   0.2986
 OJ4  C24  C   CR16  0  -0.214    8.7245  -0.3619  -0.6155
 OJ4  C30  C   CR16  0  -0.203    7.7518   1.6590   0.2723
 OJ4  C9   C   CR6   0   0.413   -6.3254  -0.1751  -0.2646
 OJ4  C22  C   CR6   0   0.413    6.3634  -0.2608  -0.1442
 OJ4  C12  C   CR6   0  -0.241   -8.8265   1.0223  -0.2778
 OJ4  C25  C   CR6   0  -0.239    8.8559   0.9533  -0.1817
 OJ4  C7   C   CH2   0  -0.194   -4.0130  -0.2397   0.2877
 OJ4  C20  C   CH2   0  -0.193    4.0356  -0.2922   0.3361
 OJ4  C5   C   CH2   0  -0.689   -1.5741  -0.5509   0.6250
 OJ4  C3   C   CH2   0  -0.690    1.5875  -0.5753   0.6174
 OJ4  C6   C   CH1   0   0.001   -2.8500  -1.2041   0.1196
 OJ4  C2   C   CH1   0  -0.000    2.8759  -1.2661   0.2000
 OJ4  N15  N   NC2   0  -0.887  -10.8367   1.6894   1.3012
 OJ4  N28  N   NC2   0  -0.888   10.3407   2.5922  -1.6278
 OJ4  O14  O   OS    0  -0.671  -10.2513   3.2271  -0.5524
 OJ4  O16  O   OS    0  -0.655  -11.2763   1.0320  -1.1700
 OJ4  O27  O   OS    0  -0.670   10.4970   2.7447   0.8434
 OJ4  O29  O   OS    0  -0.655   11.4531   0.7043  -0.2391
 OJ4  O19  O   OH1   0  -0.649   -3.0961  -2.4437   0.7432
 OJ4  O1   O   OH1   0  -0.649    3.0965  -2.4607   0.9130
 OJ4  O8   O   O2    0  -0.461   -5.1587  -0.8267  -0.3060
 OJ4  S13  S   S     0   1.359  -10.4048   1.8023  -0.2912
 OJ4  S26  S   S     0   1.360   10.4297   1.7420  -0.2109
 OJ4  TE4  TE  TE    0   0.184   -0.0044  -2.0502   0.7025
 OJ4  H1   H   HCR6  0   0.278   -7.2776  -1.8049  -1.2897
 OJ4  H2   H   HCR6  0   0.296   -5.6764   1.6222   0.7612
 OJ4  H3   H   HCR6  0   0.279    7.3702  -1.9859  -0.9364
 OJ4  H4   H   HCR6  0   0.295    5.6632   1.6260   0.6621
 OJ4  H5   H   HCR6  0   0.284   -9.4949  -0.7514  -1.3072
 OJ4  H6   H   HCR6  0   0.288   -7.8699   2.6576   0.7466
 OJ4  H7   H   HCR6  0   0.284    9.5815  -0.9219  -0.9644
 OJ4  H8   H   HCR6  0   0.288    7.8474   2.6810   0.6137
 OJ4  H9   H   HCH2  0   0.237   -4.1878  -0.0436   1.3529
 OJ4  H10  H   HCH2  0   0.244   -3.7729   0.7142  -0.1937
 OJ4  H11  H   HCH2  0   0.243    3.8124   0.6184  -0.2297
 OJ4  H12  H   HCH2  0   0.238    4.1730  -0.0091   1.3871
 OJ4  H13  H   HCH2  0   0.278   -1.2525   0.2486  -0.0434
 OJ4  H14  H   HCH2  0   0.269   -1.7026  -0.1303   1.6244
 OJ4  H15  H   HCH2  0   0.269    1.6804  -0.1050   1.5986
 OJ4  H16  H   HCH2  0   0.277    1.3056   0.1918  -0.1043
 OJ4  H17  H   HCH1  0   0.253   -2.7331  -1.4278  -0.9445
 OJ4  H18  H   HCH1  0   0.252    2.7933  -1.5612  -0.8499
 OJ4  H19  H   HNC2  0   0.417  -11.6015   2.3200   1.5237
 OJ4  H20  H   HNC2  0   0.413  -11.0756   0.7418   1.5751
 OJ4  H21  H   HNC2  0   0.417   11.0666   3.3013  -1.6798
 OJ4  H22  H   HNC2  0   0.414   10.3850   1.9917  -2.4452
 OJ4  H23  H   HOH1  0   0.452    3.1742  -2.2545   1.8521
 OJ4  H24  H   HOH1  0   0.452   -3.2267  -2.2985   1.6879
 OJ4  O21  O   O2    0  -0.461    5.2021  -0.9233  -0.1647

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
 OJ4  C10  C11  aromatic  1.380  0.020  1.380
 OJ4  C10  C9   aromatic  1.398  0.020  1.398
 OJ4  C18  C17  aromatic  1.384  0.020  1.384
 OJ4  C18  C9   aromatic  1.397  0.020  1.397
 OJ4  C23  C24  aromatic  1.379  0.020  1.379
 OJ4  C23  C22  aromatic  1.398  0.020  1.398
 OJ4  C31  C30  aromatic  1.384  0.020  1.384
 OJ4  C31  C22  aromatic  1.396  0.020  1.396
 OJ4  C11  C12  aromatic  1.391  0.020  1.391
 OJ4  C17  C12  aromatic  1.387  0.020  1.387
 OJ4  C24  C25  aromatic  1.391  0.020  1.391
 OJ4  C30  C25  aromatic  1.387  0.020  1.387
 OJ4  C9   O8   single    1.337  0.020  1.337
 OJ4  C22  O21  single    1.337  0.020  1.337
 OJ4  C12  S13  single    1.761  0.020  1.761
 OJ4  C25  S26  single    1.761  0.020  1.761
 OJ4  C7   C6   single    1.520  0.020  1.520
 OJ4  C7   O8   single    1.418  0.020  1.418
 OJ4  C20  C2   single    1.520  0.020  1.520
 OJ4  C20  O21  single    1.418  0.020  1.418
 OJ4  C5   C6   single    1.520  0.020  1.520
 OJ4  C5   TE4  single    2.172  0.020  2.172
 OJ4  C3   C2   single    1.520  0.020  1.520
 OJ4  C3   TE4  single    2.172  0.020  2.172
 OJ4  C6   O19  single    1.409  0.020  1.409
 OJ4  C2   O1   single    1.409  0.020  1.409
 OJ4  N15  S13  single    1.654  0.020  1.654
 OJ4  N28  S26  single    1.655  0.020  1.655
 OJ4  O14  S13  double    1.457  0.020  1.457
 OJ4  O16  S13  double    1.458  0.020  1.458
 OJ4  O27  S26  double    1.457  0.020  1.457
 OJ4  O29  S26  double    1.458  0.020  1.458
 OJ4  C10  H1   single    0.930  0.020  1.080
 OJ4  C18  H2   single    0.930  0.020  1.080
 OJ4  C23  H3   single    0.930  0.020  1.080
 OJ4  C31  H4   single    0.930  0.020  1.080
 OJ4  C11  H5   single    0.930  0.020  1.080
 OJ4  C17  H6   single    0.930  0.020  1.080
 OJ4  C24  H7   single    0.930  0.020  1.080
 OJ4  C30  H8   single    0.930  0.020  1.080
 OJ4  C7   H9   single    0.970  0.020  1.090
 OJ4  C7   H10  single    0.970  0.020  1.090
 OJ4  C20  H11  single    0.970  0.020  1.090
 OJ4  C20  H12  single    0.970  0.020  1.090
 OJ4  C5   H13  single    0.970  0.020  1.090
 OJ4  C5   H14  single    0.970  0.020  1.090
 OJ4  C3   H15  single    0.970  0.020  1.090
 OJ4  C3   H16  single    0.970  0.020  1.090
 OJ4  C6   H17  single    0.970  0.020  1.090
 OJ4  C2   H18  single    0.970  0.020  1.090
 OJ4  N15  H19  single    0.890  0.020  1.040
 OJ4  N15  H20  single    0.890  0.020  1.040
 OJ4  N28  H21  single    0.890  0.020  1.040
 OJ4  N28  H22  single    0.890  0.020  1.040
 OJ4  O1   H23  single    0.850  0.020  0.980
 OJ4  O19  H24  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
 OJ4  H1   C10  C9   119.47  3.000
 OJ4  H1   C10  C11  120.16  3.000
 OJ4  C9   C10  C11  120.37  3.000
 OJ4  H2   C18  C9   121.64  3.000
 OJ4  H2   C18  C17  118.59  3.000
 OJ4  C9   C18  C17  119.76  3.000
 OJ4  H3   C23  C22  119.49  3.000
 OJ4  H3   C23  C24  120.17  3.000
 OJ4  C22  C23  C24  120.34  3.000
 OJ4  H4   C31  C22  121.63  3.000
 OJ4  H4   C31  C30  118.57  3.000
 OJ4  C22  C31  C30  119.80  3.000
 OJ4  H5   C11  C12  120.97  3.000
 OJ4  H5   C11  C10  119.46  3.000
 OJ4  C12  C11  C10  119.58  3.000
 OJ4  H6   C17  C12  120.91  3.000
 OJ4  H6   C17  C18  119.00  3.000
 OJ4  C12  C17  C18  120.09  3.000
 OJ4  H7   C24  C25  121.01  3.000
 OJ4  H7   C24  C23  119.40  3.000
 OJ4  C25  C24  C23  119.59  3.000
 OJ4  H8   C30  C25  120.91  3.000
 OJ4  H8   C30  C31  119.03  3.000
 OJ4  C25  C30  C31  120.06  3.000
 OJ4  O8   C9   C18  124.16  3.000
 OJ4  O8   C9   C10  116.14  3.000
 OJ4  C18  C9   C10  119.70  3.000
 OJ4  O21  C22  C31  124.11  3.000
 OJ4  O21  C22  C23  116.20  3.000
 OJ4  C31  C22  C23  119.68  3.000
 OJ4  S13  C12  C17  119.29  3.000
 OJ4  S13  C12  C11  120.20  3.000
 OJ4  C17  C12  C11  120.51  3.000
 OJ4  S26  C25  C30  119.29  3.000
 OJ4  S26  C25  C24  120.19  3.000
 OJ4  C30  C25  C24  120.53  3.000
 OJ4  H10  C7   H9   107.82  3.000
 OJ4  H10  C7   O8   110.72  3.000
 OJ4  H9   C7   O8   110.60  3.000
 OJ4  H10  C7   C6   109.65  3.000
 OJ4  H9   C7   C6   110.04  3.000
 OJ4  O8   C7   C6   108.02  3.000
 OJ4  H12  C20  H11  107.81  3.000
 OJ4  H12  C20  O21  110.50  3.000
 OJ4  H11  C20  O21  110.81  3.000
 OJ4  H12  C20  C2   110.28  3.000
 OJ4  H11  C20  C2   109.33  3.000
 OJ4  O21  C20  C2   108.11  3.000
 OJ4  H14  C5   H13  108.25  3.000
 OJ4  H14  C5   TE4  108.56  3.000
 OJ4  H13  C5   TE4  108.35  3.000
 OJ4  H14  C5   C6   111.78  3.000
 OJ4  H13  C5   C6   111.03  3.000
 OJ4  TE4  C5   C6   108.78  3.000
 OJ4  H16  C3   H15  108.28  3.000
 OJ4  H16  C3   TE4  108.31  3.000
 OJ4  H15  C3   TE4  108.64  3.000
 OJ4  H16  C3   C2   110.92  3.000
 OJ4  H15  C3   C2   111.73  3.000
 OJ4  TE4  C3   C2   108.87  3.000
 OJ4  H17  C6   O19  105.62  3.000
 OJ4  H17  C6   C5   108.77  3.000
 OJ4  O19  C6   C5   112.18  3.000
 OJ4  H17  C6   C7   108.61  3.000
 OJ4  O19  C6   C7   112.05  3.000
 OJ4  C5   C6   C7   109.44  3.000
 OJ4  H18  C2   O1   105.60  3.000
 OJ4  H18  C2   C3   108.79  3.000
 OJ4  O1   C2   C3   112.28  3.000
 OJ4  H18  C2   C20  108.44  3.000
 OJ4  O1   C2   C20  112.24  3.000
 OJ4  C3   C2   C20  109.31  3.000
 OJ4  H20  N15  H19  110.07  3.000
 OJ4  H20  N15  S13  112.65  3.000
 OJ4  H19  N15  S13  111.42  3.000
 OJ4  H22  N28  H21  109.90  3.000
 OJ4  H22  N28  S26  112.53  3.000
 OJ4  H21  N28  S26  111.34  3.000
 OJ4  H24  O19  C6   108.94  3.000
 OJ4  H23  O1   C2   108.91  3.000
 OJ4  C7   O8   C9   119.37  3.000
 OJ4  O16  S13  O14  118.15  3.000
 OJ4  O16  S13  N15  112.85  3.000
 OJ4  O14  S13  N15  105.48  3.000
 OJ4  O16  S13  C12  107.84  3.000
 OJ4  O14  S13  C12  109.89  3.000
 OJ4  N15  S13  C12  101.33  3.000
 OJ4  O29  S26  O27  118.14  3.000
 OJ4  O29  S26  N28  112.76  3.000
 OJ4  O27  S26  N28  105.58  3.000
 OJ4  O29  S26  C25  108.00  3.000
 OJ4  O27  S26  C25  109.74  3.000
 OJ4  N28  S26  C25  101.32  3.000
 OJ4  C3   TE4  C5    93.41  3.000
 OJ4  C20  O21  C22  119.25  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
 OJ4  CONST_01  C17  C12  C11  C10     0.00   0.0  0
 OJ4  CONST_02  C17  C18  C9   C10     0.00   0.0  0
 OJ4  CONST_03  C11  C12  C17  C18     0.00   0.0  0
 OJ4  CONST_04  C11  C10  C9   C18     0.00   0.0  0
 OJ4  CONST_05  C30  C25  C24  C23     0.00   0.0  0
 OJ4  CONST_06  C30  C31  C22  C23     0.00   0.0  0
 OJ4  CONST_07  C24  C25  C30  C31     0.00   0.0  0
 OJ4  CONST_08  C24  C23  C22  C31     0.00   0.0  0
 OJ4  CONST_09  C12  C11  C10  C9      0.00   0.0  0
 OJ4  CONST_10  C12  C17  C18  C9      0.00   0.0  0
 OJ4  CONST_11  C25  C24  C23  C22     0.00   0.0  0
 OJ4  CONST_12  C25  C30  C31  C22     0.00   0.0  0
 OJ4  CONST_13  S13  C12  C11  C10   180.00   0.0  0
 OJ4  CONST_14  S13  C12  C17  C18   180.00   0.0  0
 OJ4  CONST_15  S26  C25  C24  C23   180.00   0.0  0
 OJ4  CONST_16  S26  C25  C30  C31   180.00   0.0  0
 OJ4  CONST_17  O8   C9   C10  C11   180.00   0.0  0
 OJ4  CONST_18  O8   C9   C18  C17   180.00   0.0  0
 OJ4  CONST_19  O21  C22  C23  C24   180.00   0.0  0
 OJ4  CONST_20  O21  C22  C31  C30   180.00   0.0  0
 OJ4  CONST_21  H2   C18  C9   C10   180.00   0.0  0
 OJ4  CONST_22  H1   C10  C9   C18   180.00   0.0  0
 OJ4  CONST_23  H4   C31  C22  C23   180.00   0.0  0
 OJ4  CONST_24  H3   C23  C22  C31   180.00   0.0  0
 OJ4  CONST_25  H6   C17  C12  C11   180.00   0.0  0
 OJ4  CONST_26  H5   C11  C12  C17   180.00   0.0  0
 OJ4  CONST_27  H8   C30  C25  C24   180.00   0.0  0
 OJ4  CONST_28  H7   C24  C25  C30   180.00   0.0  0
 OJ4  Var_01    N15  S13  C12  C11   108.44  30.0  2
 OJ4  Var_02    N28  S26  C25  C24    97.80  30.0  2
 OJ4  Var_03    C6   C7   O8   C9    178.76  30.0  1
 OJ4  Var_04    C2   C20  O21  C22  -179.64  30.0  1
 OJ4  Var_05    H19  N15  S13  C12   163.77  30.0  3
 OJ4  Var_06    H21  N28  S26  C25   164.63  30.0  3
 OJ4  Var_07    C2   C3   TE4  C5   -161.74  30.0  1
 OJ4  Var_08    C6   C5   TE4  C3    157.79  30.0  1

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
 OJ4  chir_01  C6  C7  C5   O19  negativ
 OJ4  chir_02  C2  O1  C20  C3   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
 OJ4  plan-1  C10  0.020
 OJ4  plan-1  C18  0.020
 OJ4  plan-1  C11  0.020
 OJ4  plan-1  C17  0.020
 OJ4  plan-1  C9   0.020
 OJ4  plan-1  C12  0.020
 OJ4  plan-1  O8   0.020
 OJ4  plan-1  S13  0.020
 OJ4  plan-1  H1   0.020
 OJ4  plan-1  H2   0.020
 OJ4  plan-1  H5   0.020
 OJ4  plan-1  H6   0.020
 OJ4  plan-2  C23  0.020
 OJ4  plan-2  C31  0.020
 OJ4  plan-2  C24  0.020
 OJ4  plan-2  C30  0.020
 OJ4  plan-2  C22  0.020
 OJ4  plan-2  C25  0.020
 OJ4  plan-2  S26  0.020
 OJ4  plan-2  H3   0.020
 OJ4  plan-2  H4   0.020
 OJ4  plan-2  H7   0.020
 OJ4  plan-2  H8   0.020
 OJ4  plan-2  O21  0.020

