# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 08:32:58 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cc(ccc3Br)[S](F)(=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
 0UC  0UC  '4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride'  ligand  31  25  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0UC
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
 0UC  CL8  CL  CL    0  -0.084  -5.0685  -2.2001   0.8720
 0UC  C7   C   CR6   0  -0.153  -4.4867  -0.6527   0.3677
 0UC  C2   C   CR6   0   0.500  -5.4197   0.3623   0.1436
 0UC  O1   O   OH1   0  -0.575  -6.7295   0.2195   0.2897
 0UC  C3   C   CR6   0  -0.131  -4.9271   1.6078  -0.2613
 0UC  CL9  CL  CL    0  -0.076  -6.0551   2.8779  -0.5430
 0UC  C4   C   CR16  0  -0.220  -3.5796   1.8297  -0.4363
 0UC  C6   C   CR16  0  -0.242  -3.1317  -0.4514   0.1981
 0UC  C5   C   CR6   0  -0.076  -2.6714   0.7971  -0.2069
 0UC  C10  C   CR5   0   0.521  -1.2586   1.0477  -0.4011
 0UC  O11  O   O     0  -0.411  -0.3680   0.0789  -0.1490
 0UC  N14  N   N     0  -0.307  -0.6778   2.1261  -0.8081
 0UC  N13  N   N     0  -0.286   0.6569   1.8658  -0.8341
 0UC  C12  C   CR5   0   0.466   0.8079   0.6484  -0.4412
 0UC  C15  C   CR6   0   0.082   2.0729  -0.0504  -0.2550
 0UC  C16  C   CR6   0  -0.152   2.2668  -1.4271  -0.4144
 0UC  C17  C   CR16  0  -0.205   3.5172  -1.9980  -0.2074
 0UC  C18  C   CR16  0  -0.205   4.5964  -1.2097   0.1413
 0UC  C20  C   CR16  0  -0.244   3.1681   0.7416   0.0847
 0UC  C19  C   CR6   0  -0.235   4.4061   0.1586   0.2721
 0UC  S21  S   S     0   1.587   5.7722   1.1780   0.6882
 0UC  O23  O   OS    0  -0.593   5.3319   2.4613   1.1601
 0UC  O22  O   OS    0  -0.593   6.7835   0.4217   1.3720
 0UC  BR1  BR  BR    0   0.034   0.8850  -2.5698  -0.9586
 0UC  H1   H   HOH1  0   0.484  -6.9633  -0.6774   0.5664
 0UC  H2   H   HCR6  0   0.296  -3.2331   2.8042  -0.7514
 0UC  H3   H   HCR6  0   0.293  -2.4508  -1.2711   0.3816
 0UC  H4   H   HCR6  0   0.312   3.6587  -3.0631  -0.3246
 0UC  H5   H   HCR6  0   0.314   5.5617  -1.6690   0.3036
 0UC  H6   H   HCR6  0   0.310   3.0279   1.8063   0.2120
 0UC  F1   F   F     0  -0.411   6.3456   1.4317  -0.7812

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
 0UC  O1   C2   single    1.326  0.020  1.326
 0UC  CL9  C3   single    1.722  0.020  1.722
 0UC  C2   C3   aromatic  1.399  0.020  1.399
 0UC  C2   C7   aromatic  1.397  0.020  1.397
 0UC  CL8  C7   single    1.728  0.020  1.728
 0UC  C3   C4   aromatic  1.377  0.020  1.377
 0UC  C7   C6   aromatic  1.380  0.020  1.380
 0UC  C4   C5   aromatic  1.394  0.020  1.394
 0UC  C6   C5   aromatic  1.391  0.020  1.391
 0UC  C5   C10  single    1.448  0.020  1.448
 0UC  C10  N14  aromatic  1.291  0.020  1.291
 0UC  C10  O11  aromatic  1.340  0.020  1.340
 0UC  N14  N13  aromatic  1.360  0.020  1.360
 0UC  O11  C12  aromatic  1.339  0.020  1.339
 0UC  N13  C12  aromatic  1.288  0.020  1.288
 0UC  C12  C15  single    1.457  0.020  1.457
 0UC  BR1  C16  single    1.874  0.020  1.874
 0UC  C15  C16  aromatic  1.399  0.020  1.399
 0UC  C15  C20  aromatic  1.394  0.020  1.394
 0UC  C16  C17  aromatic  1.390  0.020  1.390
 0UC  C20  C19  aromatic  1.381  0.020  1.381
 0UC  C17  C18  aromatic  1.381  0.020  1.381
 0UC  C19  C18  aromatic  1.388  0.020  1.388
 0UC  C19  S21  single    1.755  0.020  1.755
 0UC  O23  S21  double    1.436  0.020  1.436
 0UC  S21  O22  double    1.436  0.020  1.436
 0UC  O1   H1   single    0.850  0.020  0.980
 0UC  C4   H2   single    0.930  0.020  1.080
 0UC  C6   H3   single    0.930  0.020  1.080
 0UC  C17  H4   single    0.930  0.020  1.080
 0UC  C18  H5   single    0.930  0.020  1.080
 0UC  C20  H6   single    0.930  0.020  1.080
 0UC  S21  F1   single    1.598  0.020  1.598

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
 0UC  C6   C7   C2   122.01  3.000
 0UC  C6   C7   CL8  119.79  3.000
 0UC  C2   C7   CL8  118.20  3.000
 0UC  C3   C2   O1   118.40  3.000
 0UC  C3   C2   C7   117.27  3.000
 0UC  O1   C2   C7   124.33  3.000
 0UC  H1   O1   C2   111.74  3.000
 0UC  C4   C3   CL9  120.10  3.000
 0UC  C4   C3   C2   121.65  3.000
 0UC  CL9  C3   C2   118.25  3.000
 0UC  H2   C4   C5   120.45  3.000
 0UC  H2   C4   C3   119.73  3.000
 0UC  C5   C4   C3   119.82  3.000
 0UC  H3   C6   C5   121.43  3.000
 0UC  H3   C6   C7   119.13  3.000
 0UC  C5   C6   C7   119.44  3.000
 0UC  C10  C5   C6   121.15  3.000
 0UC  C10  C5   C4   119.04  3.000
 0UC  C6   C5   C4   119.81  3.000
 0UC  N14  C10  O11  111.37  3.000
 0UC  O11  C10  C5   119.88  3.000
 0UC  N14  C10  C5   128.75  3.000
 0UC  C12  O11  C10  103.60  3.000
 0UC  N13  N14  C10  106.72  3.000
 0UC  C12  N13  N14  106.87  3.000
 0UC  C15  C12  N13  126.45  3.000
 0UC  C15  C12  O11  122.04  3.000
 0UC  N13  C12  O11  111.44  3.000
 0UC  C20  C15  C16  118.55  3.000
 0UC  C20  C15  C12  116.16  3.000
 0UC  C16  C15  C12  125.28  3.000
 0UC  BR1  C16  C17  117.14  3.000
 0UC  C17  C16  C15  120.78  3.000
 0UC  BR1  C16  C15  122.06  3.000
 0UC  H4   C17  C18  119.18  3.000
 0UC  H4   C17  C16  120.42  3.000
 0UC  C18  C17  C16  120.40  3.000
 0UC  H5   C18  C19  121.81  3.000
 0UC  H5   C18  C17  119.54  3.000
 0UC  C19  C18  C17  118.65  3.000
 0UC  H6   C20  C19  121.05  3.000
 0UC  H6   C20  C15  119.10  3.000
 0UC  C19  C20  C15  119.84  3.000
 0UC  S21  C19  C20  119.00  3.000
 0UC  S21  C19  C18  119.24  3.000
 0UC  C20  C19  C18  121.76  3.000
 0UC  F1   S21  O22  105.59  3.000
 0UC  F1   S21  O23  105.68  3.000
 0UC  O22  S21  O23  122.00  3.000
 0UC  F1   S21  C19   98.83  3.000
 0UC  O22  S21  C19  110.81  3.000
 0UC  O23  S21  C19  110.99  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
 0UC  CONST_01  C4   C3   C2   C7      0.00   0.0  0
 0UC  CONST_02  C4   C5   C6   C7      0.00   0.0  0
 0UC  CONST_03  C10  C5   C6   C7    180.00   0.0  0
 0UC  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 0UC  CONST_05  C5   C6   C7   C2      0.00   0.0  0
 0UC  CONST_06  C6   C7   C2   C3      0.00   0.0  0
 0UC  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 0UC  CONST_08  C10  C5   C4   C3    180.00   0.0  0
 0UC  CONST_09  N14  C10  C5   C4      0.00   0.0  0
 0UC  CONST_10  O11  C10  C5   C4    180.00   0.0  0
 0UC  CONST_11  N14  C10  C5   C6    180.00   0.0  0
 0UC  CONST_12  O11  C10  C5   C6      0.00   0.0  0
 0UC  CONST_13  N13  N14  C10  C5    180.00   0.0  0
 0UC  CONST_14  C12  O11  C10  C5    180.00   0.0  0
 0UC  CONST_15  C12  N13  N14  C10     0.00   0.0  0
 0UC  CONST_16  N13  C12  O11  C10     0.00   0.0  0
 0UC  CONST_17  C15  C12  O11  C10   180.00   0.0  0
 0UC  CONST_18  N13  N14  C10  O11     0.00   0.0  0
 0UC  CONST_19  N14  N13  C12  O11     0.00   0.0  0
 0UC  CONST_22  C12  O11  C10  N14     0.00   0.0  0
 0UC  CONST_23  C15  C12  N13  N14   180.00   0.0  0
 0UC  CONST_26  C17  C16  C15  C12   180.00   0.0  0
 0UC  CONST_27  C19  C20  C15  C12   180.00   0.0  0
 0UC  CONST_28  C18  C17  C16  C15     0.00   0.0  0
 0UC  CONST_29  C18  C19  C20  C15     0.00   0.0  0
 0UC  CONST_30  C19  C20  C15  C16     0.00   0.0  0
 0UC  CONST_31  C19  C18  C17  C16     0.00   0.0  0
 0UC  CONST_32  C20  C15  C16  C17     0.00   0.0  0
 0UC  CONST_33  C20  C19  C18  C17     0.00   0.0  0
 0UC  CONST_34  C3   C2   C7   CL8   180.00   0.0  0
 0UC  CONST_35  C5   C6   C7   CL8   180.00   0.0  0
 0UC  CONST_36  CL9  C3   C2   C7    180.00   0.0  0
 0UC  CONST_37  C4   C3   C2   O1    180.00   0.0  0
 0UC  CONST_38  C6   C7   C2   O1    180.00   0.0  0
 0UC  CONST_39  C5   C4   C3   CL9   180.00   0.0  0
 0UC  CONST_40  BR1  C16  C15  C12     0.00   0.0  0
 0UC  CONST_41  S21  C19  C20  C15   180.00   0.0  0
 0UC  CONST_42  S21  C19  C18  C17   180.00   0.0  0
 0UC  CONST_43  BR1  C16  C17  C18   180.00   0.0  0
 0UC  CONST_44  BR1  C16  C15  C20   180.00   0.0  0
 0UC  CONST_45  H2   C4   C3   C2    180.00   0.0  0
 0UC  CONST_46  H3   C6   C7   C2    180.00   0.0  0
 0UC  CONST_47  H6   C20  C15  C12     0.00   0.0  0
 0UC  CONST_48  H4   C17  C16  C15   180.00   0.0  0
 0UC  CONST_49  H5   C18  C17  C16   180.00   0.0  0
 0UC  Var_01    O23  S21  C19  C18  -162.96  30.0  2

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
 0UC  plan-1  C5   0.020
 0UC  plan-1  C10  0.020
 0UC  plan-1  O11  0.020
 0UC  plan-1  N14  0.020
 0UC  plan-1  N13  0.020
 0UC  plan-1  C12  0.020
 0UC  plan-1  C15  0.020
 0UC  plan-2  CL8  0.020
 0UC  plan-2  C7   0.020
 0UC  plan-2  C2   0.020
 0UC  plan-2  O1   0.020
 0UC  plan-2  C3   0.020
 0UC  plan-2  CL9  0.020
 0UC  plan-2  C4   0.020
 0UC  plan-2  C6   0.020
 0UC  plan-2  C5   0.020
 0UC  plan-2  C10  0.020
 0UC  plan-2  H2   0.020
 0UC  plan-2  H3   0.020
 0UC  plan-3  C12  0.020
 0UC  plan-3  C15  0.020
 0UC  plan-3  C16  0.020
 0UC  plan-3  C17  0.020
 0UC  plan-3  C18  0.020
 0UC  plan-3  C20  0.020
 0UC  plan-3  C19  0.020
 0UC  plan-3  S21  0.020
 0UC  plan-3  BR1  0.020
 0UC  plan-3  H4   0.020
 0UC  plan-3  H5   0.020
 0UC  plan-3  H6   0.020

