# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 18:09:55 2022
#   Inital geometry file: a 97 line input string
#   Ligand name: {2-[(4-bromo-2-fluorobenzyl)carbamothioyl]-5-fluorophenoxy}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COc1cc(F)ccc1C(=S)NCc2ccc(Br)cc2F
#
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
 LDT  LDT  '{2-[(4-bromo-2-fluorobenzyl)carbamothioyl]-5-fluorophenoxy}acetic acid'  ligand  35  24  .  2014-02-21  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LDT
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
 LDT  C2    C   CR16   0  -0.512  15.8299   -9.6789  18.0721
 LDT  C3    C   CR16   0  -0.252  15.8863  -10.0450  15.3273
 LDT  C4    C   CR6    0   0.405  16.6244   -8.8514  17.2814
 LDT  C5    C   CR6    0   0.547  15.0739  -10.6590  17.4625
 LDT  C6    C   CR16   0  -0.428  15.0835  -10.8689  16.0975
 LDT  C7    C   CR6    0  -0.075  16.6416   -9.0190  15.8884
 LDT  BR8   BR  BR     0  -0.034  15.2161   -4.6533   9.0005
 LDT  F9    F   F      0  -0.311  14.3106  -11.4445  18.2351
 LDT  C11   C   C      0   0.165  17.4148   -8.1207  14.9913
 LDT  C13   C   CH2    0  -0.337  17.9216   -5.8101  14.4466
 LDT  F14   F   F      0  -0.307  19.2652   -4.7761  12.2023
 LDT  O15   O   O2     0  -0.479  17.4526   -7.9354  17.8149
 LDT  S16   S   S1     0  -0.376  18.3587   -8.7492  13.7627
 LDT  N17   N   NH1    0  -0.589  17.2660   -6.8310  15.2186
 LDT  C20   C   CH2    0  -0.350  16.9701   -7.1210  18.8718
 LDT  C24   C   CR6    0  -0.106  17.2505   -5.5556  13.1175
 LDT  C25   C   CR6    0  -0.111  16.0350   -5.0127  10.6603
 LDT  C26   C   CR16   0  -0.261  15.8969   -5.7952  12.9133
 LDT  C27   C   CR6    0   0.538  17.9568   -5.0304  12.0475
 LDT  C28   C   CR16   0  -0.375  17.3871   -4.7518  10.8200
 LDT  C29   C   CR16   0  -0.228  15.2794   -5.5328  11.6993
 LDT  C32   C   C      0   0.424  15.8498   -6.1555  18.4466
 LDT  O33   O   OC    -1  -0.568  15.2794   -5.5763  19.3772
 LDT  O34   O   O      0  -0.581  15.6329   -6.0173  17.2186
 LDT  H2    H   HCR6   0   0.295  15.8131   -9.5867  19.1502
 LDT  H3    H   HCR6   0   0.267  15.9115  -10.1820  14.2546
 LDT  H6    H   HCR6   0   0.279  14.4837  -11.6479  15.6471
 LDT  H131  H   HCH2   0   0.263  18.9670   -6.0826  14.2984
 LDT  H132  H   HCH2   0   0.286  17.9051   -4.8947  15.0416
 LDT  H17   H   HNH1   0   0.454  16.6488   -6.5231  16.0019
 LDT  H201  H   HCH2   0   0.266  17.8323   -6.5385  19.2037
 LDT  H202  H   HCH2   0   0.238  16.6460   -7.7142  19.7312
 LDT  H26   H   HCR6   0   0.272  15.3025   -6.2063  13.7192
 LDT  H28   H   HCR6   0   0.298  17.9948   -4.3459  10.0219
 LDT  H29   H   HCR6   0   0.282  14.2245   -5.7364  11.5770

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
 LDT  C2   C4    aromatic  1.393  0.020  1.393
 LDT  C2   C5    aromatic  1.380  0.020  1.380
 LDT  C2   H2    single    0.930  0.020  1.080
 LDT  C3   C6    aromatic  1.384  0.020  1.384
 LDT  C3   C7    aromatic  1.392  0.020  1.392
 LDT  C3   H3    single    0.930  0.020  1.080
 LDT  C4   C7    aromatic  1.403  0.020  1.403
 LDT  C4   O15   single    1.345  0.020  1.345
 LDT  C5   C6    aromatic  1.381  0.020  1.381
 LDT  C5   F9    single    1.340  0.020  1.340
 LDT  C6   H6    single    0.930  0.020  1.080
 LDT  C7   C11   single    1.486  0.020  1.486
 LDT  BR8  C25   single    1.885  0.020  1.885
 LDT  C11  S16   double    1.672  0.020  1.672
 LDT  C11  N17   single    1.318  0.020  1.318
 LDT  C13  N17   single    1.438  0.020  1.438
 LDT  C13  C24   single    1.510  0.020  1.510
 LDT  C13  H131  single    0.970  0.020  1.090
 LDT  C13  H132  single    0.970  0.020  1.090
 LDT  F14  C27   single    1.342  0.020  1.342
 LDT  O15  C20   single    1.419  0.020  1.419
 LDT  N17  H17   single    0.860  0.020  1.020
 LDT  C20  C32   single    1.539  0.020  1.539
 LDT  C20  H201  single    0.970  0.020  1.090
 LDT  C20  H202  single    0.970  0.020  1.090
 LDT  C24  C26   aromatic  1.390  0.020  1.390
 LDT  C24  C27   aromatic  1.385  0.020  1.385
 LDT  C25  C28   aromatic  1.386  0.020  1.386
 LDT  C25  C29   aromatic  1.386  0.020  1.386
 LDT  C26  C29   aromatic  1.387  0.020  1.387
 LDT  C26  H26   single    0.930  0.020  1.080
 LDT  C27  C28   aromatic  1.382  0.020  1.382
 LDT  C28  H28   single    0.930  0.020  1.080
 LDT  C29  H29   single    0.930  0.020  1.080
 LDT  C32  O33   deloc     1.236  0.020  1.236
 LDT  C32  O34   deloc     1.255  0.020  1.255

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
 LDT  H2    C2   C5    119.49  3.000
 LDT  H2    C2   C4    121.58  3.000
 LDT  C5    C2   C4    118.92  3.000
 LDT  H3    C3   C7    118.71  3.000
 LDT  H3    C3   C6    119.33  3.000
 LDT  C7    C3   C6    121.94  3.000
 LDT  O15   C4   C7    117.88  3.000
 LDT  O15   C4   C2    122.03  3.000
 LDT  C7    C4   C2    119.96  3.000
 LDT  F9    C5   C6    118.98  3.000
 LDT  F9    C5   C2    118.27  3.000
 LDT  C6    C5   C2    122.74  3.000
 LDT  H6    C6   C5    121.15  3.000
 LDT  H6    C6   C3    121.24  3.000
 LDT  C5    C6   C3    117.61  3.000
 LDT  C11   C7   C4    122.23  3.000
 LDT  C11   C7   C3    118.97  3.000
 LDT  C4    C7   C3    118.79  3.000
 LDT  N17   C11  S16   123.93  3.000
 LDT  N17   C11  C7    115.38  3.000
 LDT  S16   C11  C7    120.67  3.000
 LDT  H132  C13  H131  107.34  3.000
 LDT  H132  C13  C24   109.36  3.000
 LDT  H131  C13  C24   110.39  3.000
 LDT  H132  C13  N17   107.20  3.000
 LDT  H131  C13  N17   109.43  3.000
 LDT  C24   C13  N17   112.92  3.000
 LDT  C20   O15  C4    118.49  3.000
 LDT  H17   N17  C13   117.59  3.000
 LDT  H17   N17  C11   119.00  3.000
 LDT  C13   N17  C11   123.41  3.000
 LDT  H202  C20  H201  106.53  3.000
 LDT  H202  C20  C32   109.98  3.000
 LDT  H201  C20  C32   108.91  3.000
 LDT  H202  C20  O15   112.01  3.000
 LDT  H201  C20  O15   105.31  3.000
 LDT  C32   C20  O15   113.69  3.000
 LDT  C27   C24  C26   116.64  3.000
 LDT  C27   C24  C13   121.13  3.000
 LDT  C26   C24  C13   122.21  3.000
 LDT  C29   C25  C28   121.06  3.000
 LDT  C29   C25  BR8   119.65  3.000
 LDT  C28   C25  BR8   119.29  3.000
 LDT  H26   C26  C29   118.62  3.000
 LDT  H26   C26  C24   119.40  3.000
 LDT  C29   C26  C24   121.98  3.000
 LDT  C28   C27  C24   123.53  3.000
 LDT  C28   C27  F14   117.80  3.000
 LDT  C24   C27  F14   118.67  3.000
 LDT  H28   C28  C27   119.95  3.000
 LDT  H28   C28  C25   122.23  3.000
 LDT  C27   C28  C25   117.81  3.000
 LDT  H29   C29  C26   119.85  3.000
 LDT  H29   C29  C25   121.18  3.000
 LDT  C26   C29  C25   118.97  3.000
 LDT  O34   C32  O33   127.28  3.000
 LDT  O34   C32  C20   117.74  3.000
 LDT  O33   C32  C20   114.96  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
 LDT  CONST_01  C3   C7   C4   C2      0.00   0.0  0
 LDT  CONST_02  C3   C6   C5   C2      0.00   0.0  0
 LDT  CONST_03  C6   C5   C2   C4      0.00   0.0  0
 LDT  CONST_04  C6   C3   C7   C4      0.00   0.0  0
 LDT  CONST_05  C7   C4   C2   C5      0.00   0.0  0
 LDT  CONST_06  C7   C3   C6   C5      0.00   0.0  0
 LDT  CONST_07  C25  C29  C26  C24     0.00   0.0  0
 LDT  CONST_08  C25  C28  C27  C24     0.00   0.0  0
 LDT  CONST_09  C28  C27  C24  C26     0.00   0.0  0
 LDT  CONST_10  C28  C25  C29  C26     0.00   0.0  0
 LDT  CONST_11  C29  C26  C24  C27     0.00   0.0  0
 LDT  CONST_12  C29  C25  C28  C27     0.00   0.0  0
 LDT  CONST_13  C11  C7   C4   C2    180.00   0.0  0
 LDT  CONST_14  F9   C5   C6   C3    180.00   0.0  0
 LDT  CONST_15  O15  C4   C7   C3    180.00   0.0  0
 LDT  CONST_16  F9   C5   C2   C4    180.00   0.0  0
 LDT  CONST_17  O15  C4   C2   C5    180.00   0.0  0
 LDT  CONST_18  C11  C7   C3   C6    180.00   0.0  0
 LDT  CONST_19  C27  C28  C25  BR8   180.00   0.0  0
 LDT  CONST_20  C26  C29  C25  BR8   180.00   0.0  0
 LDT  CONST_21  C29  C26  C24  C13   180.00   0.0  0
 LDT  CONST_22  C28  C27  C24  C13   180.00   0.0  0
 LDT  CONST_23  C26  C24  C27  F14   180.00   0.0  0
 LDT  CONST_24  C25  C28  C27  F14   180.00   0.0  0
 LDT  CONST_25  H6   C6   C5   C2    180.00   0.0  0
 LDT  CONST_26  H3   C3   C7   C4    180.00   0.0  0
 LDT  CONST_27  H2   C2   C5   C6    180.00   0.0  0
 LDT  CONST_28  H29  C29  C26  C24   180.00   0.0  0
 LDT  CONST_29  H28  C28  C27  C24   180.00   0.0  0
 LDT  CONST_30  H26  C26  C29  C25   180.00   0.0  0
 LDT  Var_01    S16  C11  C7   C3    -46.93  30.0  2
 LDT  Var_02    C26  C24  C13  N17    26.88  30.0  2
 LDT  Var_03    C32  C20  O15  C4    -66.40  30.0  3
 LDT  Var_04    C13  N17  C11  C7   -179.36  30.0  2
 LDT  Var_05    C24  C13  N17  C11    78.66  30.0  1
 LDT  Var_06    O33  C32  C20  O15   169.95  30.0  3

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
 LDT  plan-1  C2   0.020
 LDT  plan-1  C3   0.020
 LDT  plan-1  C4   0.020
 LDT  plan-1  C5   0.020
 LDT  plan-1  C6   0.020
 LDT  plan-1  C7   0.020
 LDT  plan-1  F9   0.020
 LDT  plan-1  C11  0.020
 LDT  plan-1  O15  0.020
 LDT  plan-1  H2   0.020
 LDT  plan-1  H3   0.020
 LDT  plan-1  H6   0.020
 LDT  plan-2  BR8  0.020
 LDT  plan-2  C13  0.020
 LDT  plan-2  F14  0.020
 LDT  plan-2  C24  0.020
 LDT  plan-2  C25  0.020
 LDT  plan-2  C26  0.020
 LDT  plan-2  C27  0.020
 LDT  plan-2  C28  0.020
 LDT  plan-2  C29  0.020
 LDT  plan-2  H26  0.020
 LDT  plan-2  H28  0.020
 LDT  plan-2  H29  0.020
 LDT  plan-3  C20  0.020
 LDT  plan-3  C32  0.020
 LDT  plan-3  O33  0.020
 LDT  plan-3  O34  0.020
 LDT  plan-4  C7   0.020
 LDT  plan-4  C11  0.020
 LDT  plan-4  S16  0.020
 LDT  plan-4  N17  0.020

