# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 07:50:24 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: (5-fluoro-2-{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl}phenoxy)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COc1cc(F)ccc1C(=O)NCc2sc3c(F)cc(F)c(F)c3n2
#
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
 ID5  ID5  '(5-fluoro-2-{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl}phenoxy)acetic acid'  ligand  37  28  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ID5
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
 ID5  C2    C  CR16   0  -0.550  -1.7503  -0.5813   4.6627
 ID5  C3    C  CR16   0  -0.228  -2.2412  -0.2859   1.9492
 ID5  C4    C  CR6    0   0.418  -0.6870  -0.3291   3.7971
 ID5  C5    C  CR6    0   0.561  -3.0256  -0.6888   4.1390
 ID5  C6    C  CR16   0  -0.441  -3.3082  -0.5471   2.7977
 ID5  C7    C  CR6    0  -0.188  -0.9408  -0.1869   2.4217
 ID5  F9    F  F      0  -0.312  -4.0301  -0.9404   4.9897
 ID5  C11   C  C      0   0.516   0.1864   0.0133   1.4644
 ID5  C13   C  CR5    0   0.076   0.6965   0.9377  -1.6746
 ID5  O15   O  O2     0  -0.437   0.5753  -0.1786   4.1921
 ID5  O16   O  O      0  -0.450   1.1237  -0.7563   1.3754
 ID5  C18   C  CH2    0  -0.356   1.0315   1.4679  -0.3139
 ID5  C20   C  CH2    0  -0.341   0.8788  -0.2525   5.5760
 ID5  N21   N  N      0  -0.395   1.3865   1.1656  -2.7330
 ID5  S22   S  S2     0   0.269  -0.7191  -0.0650  -1.8681
 ID5  C24   C  CR56   0  -0.468  -0.3324  -0.1930  -3.5435
 ID5  C25   C  CR6    0   0.408   0.6521  -0.1109  -6.1037
 ID5  C26   C  CR56   0   0.240   0.8326   0.5386  -3.8157
 ID5  C27   C  CR6    0   0.568  -0.9872  -0.8719  -4.5554
 ID5  C28   C  CR16   0  -0.586  -0.5042  -0.8398  -5.8419
 ID5  C29   C  CR6    0   0.366   1.3246   0.5748  -5.1173
 ID5  C32   C  C      0   0.386   2.3786  -0.0118   5.8190
 ID5  O33   O  OC    -1  -0.621   2.6982  -0.0877   7.0214
 ID5  O34   O  O      0  -0.584   3.1028   0.2296   4.8447
 ID5  N36   N  NH1    0  -0.646   0.0500   1.1024   0.6688
 ID5  H2    H  HCR6   0   0.304  -1.6110  -0.6901   5.7291
 ID5  H3    H  HCR6   0   0.269  -2.4332  -0.1800   0.8887
 ID5  H6    H  HCR6   0   0.281  -4.3184  -0.6380   2.4236
 ID5  H181  H  HCH2   0   0.312   1.1033   2.5543  -0.3675
 ID5  H182  H  HCH2   0   0.298   2.0149   1.0934  -0.0257
 ID5  H201  H  HCH2   0   0.235   0.6032  -1.2353   5.9756
 ID5  H202  H  HCH2   0   0.234   0.3030   0.4968   6.1323
 ID5  H28   H  HCR6   0   0.323  -1.0068  -1.3684  -6.6413
 ID5  H36   H  HNH1   0   0.422  -0.6749   1.7702   0.8789
 ID5  F14   F  F      0  -0.293  -2.0928  -1.5592  -4.2673
 ID5  F8    F  F      0  -0.301   1.1249  -0.0761  -7.3502
 ID5  F23   F  F      0  -0.289   2.4290   1.2624  -5.3988

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
 ID5  C2   C4    aromatic  1.394  0.020  1.394
 ID5  C2   C5    aromatic  1.383  0.020  1.383
 ID5  C2   H2    single    0.930  0.020  1.080
 ID5  C3   C6    aromatic  1.388  0.020  1.388
 ID5  C3   C7    aromatic  1.387  0.020  1.387
 ID5  C3   H3    single    0.930  0.020  1.080
 ID5  C4   C7    aromatic  1.406  0.020  1.406
 ID5  C4   O15   single    1.331  0.020  1.331
 ID5  C5   C6    aromatic  1.378  0.020  1.378
 ID5  C5   F9    single    1.340  0.020  1.340
 ID5  C6   H6    single    0.930  0.020  1.080
 ID5  C7   C11   single    1.492  0.020  1.492
 ID5  F8   C25   single    1.334  0.020  1.334
 ID5  C11  O16   double    1.216  0.020  1.216
 ID5  C11  N36   single    1.356  0.020  1.356
 ID5  C13  C18   single    1.498  0.020  1.498
 ID5  C13  N21   aromatic  1.284  0.020  1.284
 ID5  C13  S22   aromatic  1.745  0.020  1.745
 ID5  F14  C27   single    1.333  0.020  1.333
 ID5  O15  C20   single    1.419  0.020  1.419
 ID5  C18  N36   single    1.436  0.020  1.436
 ID5  C18  H181  single    0.970  0.020  1.090
 ID5  C18  H182  single    0.970  0.020  1.090
 ID5  C20  C32   single    1.538  0.020  1.538
 ID5  C20  H201  single    0.970  0.020  1.090
 ID5  C20  H202  single    0.970  0.020  1.090
 ID5  N21  C26   aromatic  1.368  0.020  1.368
 ID5  S22  C24   aromatic  1.724  0.020  1.724
 ID5  F23  C29   single    1.331  0.020  1.331
 ID5  C24  C26   aromatic  1.402  0.020  1.402
 ID5  C24  C27   aromatic  1.383  0.020  1.383
 ID5  C25  C28   aromatic  1.392  0.020  1.392
 ID5  C25  C29   aromatic  1.377  0.020  1.377
 ID5  C26  C29   aromatic  1.392  0.020  1.392
 ID5  C27  C28   aromatic  1.375  0.020  1.375
 ID5  C28  H28   single    0.930  0.020  1.080
 ID5  C32  O33   deloc     1.246  0.020  1.246
 ID5  C32  O34   deloc     1.238  0.020  1.238
 ID5  N36  H36   single    0.860  0.020  1.020

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
 ID5  H2    C2   C5    118.99  3.000
 ID5  H2    C2   C4    122.17  3.000
 ID5  C5    C2   C4    118.83  3.000
 ID5  H3    C3   C7    119.53  3.000
 ID5  H3    C3   C6    118.74  3.000
 ID5  C7    C3   C6    121.72  3.000
 ID5  O15   C4   C7    116.75  3.000
 ID5  O15   C4   C2    124.02  3.000
 ID5  C7    C4   C2    119.21  3.000
 ID5  F9    C5   C6    118.91  3.000
 ID5  F9    C5   C2    117.74  3.000
 ID5  C6    C5   C2    123.35  3.000
 ID5  H6    C6   C5    121.32  3.000
 ID5  H6    C6   C3    121.50  3.000
 ID5  C5    C6   C3    117.18  3.000
 ID5  C11   C7   C4    120.32  3.000
 ID5  C11   C7   C3    119.94  3.000
 ID5  C4    C7   C3    119.69  3.000
 ID5  N36   C11  O16   122.90  3.000
 ID5  N36   C11  C7    114.09  3.000
 ID5  O16   C11  C7    122.97  3.000
 ID5  S22   C13  N21   116.52  3.000
 ID5  S22   C13  C18   119.03  3.000
 ID5  N21   C13  C18   124.45  3.000
 ID5  C20   O15  C4    119.11  3.000
 ID5  H182  C18  H181  107.20  3.000
 ID5  H182  C18  N36   110.36  3.000
 ID5  H181  C18  N36   109.41  3.000
 ID5  H182  C18  C13   108.66  3.000
 ID5  H181  C18  C13   108.83  3.000
 ID5  N36   C18  C13   112.24  3.000
 ID5  H202  C20  H201  107.20  3.000
 ID5  H202  C20  C32   108.96  3.000
 ID5  H201  C20  C32   109.14  3.000
 ID5  H202  C20  O15   110.30  3.000
 ID5  H201  C20  O15   110.39  3.000
 ID5  C32   C20  O15   110.76  3.000
 ID5  C26   N21  C13   110.70  3.000
 ID5  C24   S22  C13    88.19  3.000
 ID5  C27   C24  C26   120.48  3.000
 ID5  C27   C24  S22   129.87  3.000
 ID5  C26   C24  S22   109.65  3.000
 ID5  C29   C25  C28   122.14  3.000
 ID5  C29   C25  F8    118.91  3.000
 ID5  C28   C25  F8    118.95  3.000
 ID5  C29   C26  C24   119.26  3.000
 ID5  C29   C26  N21   125.80  3.000
 ID5  C24   C26  N21   114.94  3.000
 ID5  C28   C27  C24   120.45  3.000
 ID5  C28   C27  F14   120.37  3.000
 ID5  C24   C27  F14   119.18  3.000
 ID5  H28   C28  C27   121.11  3.000
 ID5  H28   C28  C25   120.18  3.000
 ID5  C27   C28  C25   118.70  3.000
 ID5  C26   C29  C25   118.97  3.000
 ID5  C26   C29  F23   120.30  3.000
 ID5  C25   C29  F23   120.74  3.000
 ID5  O34   C32  O33   128.40  3.000
 ID5  O34   C32  C20   118.47  3.000
 ID5  O33   C32  C20   113.13  3.000
 ID5  H36   N36  C18   117.75  3.000
 ID5  H36   N36  C11   118.85  3.000
 ID5  C18   N36  C11   122.49  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
 ID5  CONST_01  C3   C7   C4   C2      0.00   0.0  0
 ID5  CONST_02  C3   C6   C5   C2      0.00   0.0  0
 ID5  CONST_03  C6   C5   C2   C4      0.00   0.0  0
 ID5  CONST_04  C6   C3   C7   C4      0.00   0.0  0
 ID5  CONST_05  C7   C4   C2   C5      0.00   0.0  0
 ID5  CONST_06  C7   C3   C6   C5      0.00   0.0  0
 ID5  CONST_07  C24  C26  N21  C13     0.00   0.0  0
 ID5  CONST_08  C29  C26  N21  C13   180.00   0.0  0
 ID5  CONST_09  C26  C24  S22  C13     0.00   0.0  0
 ID5  CONST_10  C27  C24  S22  C13   180.00   0.0  0
 ID5  CONST_11  C24  S22  C13  N21     0.00   0.0  0
 ID5  CONST_12  S22  C24  C26  N21     0.00   0.0  0
 ID5  CONST_13  C27  C24  C26  N21   180.00   0.0  0
 ID5  CONST_14  C25  C29  C26  N21   180.00   0.0  0
 ID5  CONST_15  C26  N21  C13  S22     0.00   0.0  0
 ID5  CONST_16  C29  C26  C24  S22   180.00   0.0  0
 ID5  CONST_17  C28  C27  C24  S22   180.00   0.0  0
 ID5  CONST_18  C25  C29  C26  C24     0.00   0.0  0
 ID5  CONST_19  C25  C28  C27  C24     0.00   0.0  0
 ID5  CONST_20  C28  C27  C24  C26     0.00   0.0  0
 ID5  CONST_21  C28  C25  C29  C26     0.00   0.0  0
 ID5  CONST_22  C29  C26  C24  C27     0.00   0.0  0
 ID5  CONST_23  C29  C25  C28  C27     0.00   0.0  0
 ID5  CONST_24  C11  C7   C4   C2    180.00   0.0  0
 ID5  CONST_25  F9   C5   C6   C3    180.00   0.0  0
 ID5  CONST_26  O15  C4   C7   C3    180.00   0.0  0
 ID5  CONST_27  F9   C5   C2   C4    180.00   0.0  0
 ID5  CONST_28  O15  C4   C2   C5    180.00   0.0  0
 ID5  CONST_29  C11  C7   C3   C6    180.00   0.0  0
 ID5  CONST_30  C27  C28  C25  F8    180.00   0.0  0
 ID5  CONST_31  C26  C29  C25  F8    180.00   0.0  0
 ID5  CONST_32  S22  C24  C27  F14     0.00   0.0  0
 ID5  CONST_33  C26  C24  C27  F14   180.00   0.0  0
 ID5  CONST_34  C25  C28  C27  F14   180.00   0.0  0
 ID5  CONST_35  C26  N21  C13  C18   180.00   0.0  0
 ID5  CONST_36  C24  S22  C13  C18   180.00   0.0  0
 ID5  CONST_37  F23  C29  C26  N21     0.00   0.0  0
 ID5  CONST_38  C28  C25  C29  F23   180.00   0.0  0
 ID5  CONST_39  C24  C26  C29  F23   180.00   0.0  0
 ID5  CONST_40  H6   C6   C5   C2    180.00   0.0  0
 ID5  CONST_41  H3   C3   C7   C4    180.00   0.0  0
 ID5  CONST_42  H2   C2   C5   C6    180.00   0.0  0
 ID5  CONST_43  H28  C28  C27  C24   180.00   0.0  0
 ID5  CONST_44  C18  N36  C11  C7    180.00   0.0  0
 ID5  CONST_45  H36  N36  C11  C7      0.00   0.0  0
 ID5  CONST_46  C18  N36  C11  O16     0.00   0.0  0
 ID5  Var_01    O16  C11  C7   C3   -121.59  30.0  2
 ID5  Var_02    N36  C18  C13  N21   177.34  30.0  2
 ID5  Var_03    C32  C20  O15  C4   -178.33  30.0  3
 ID5  Var_04    C13  C18  N36  C11    94.99  30.0  2
 ID5  Var_05    O33  C32  C20  O15  -178.95  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
 ID5  plan-1  C2   0.020
 ID5  plan-1  C3   0.020
 ID5  plan-1  C4   0.020
 ID5  plan-1  C5   0.020
 ID5  plan-1  C6   0.020
 ID5  plan-1  C7   0.020
 ID5  plan-1  F9   0.020
 ID5  plan-1  C11  0.020
 ID5  plan-1  O15  0.020
 ID5  plan-1  H2   0.020
 ID5  plan-1  H3   0.020
 ID5  plan-1  H6   0.020
 ID5  plan-2  C13  0.020
 ID5  plan-2  C18  0.020
 ID5  plan-2  N21  0.020
 ID5  plan-2  S22  0.020
 ID5  plan-2  C24  0.020
 ID5  plan-2  C25  0.020
 ID5  plan-2  C26  0.020
 ID5  plan-2  C27  0.020
 ID5  plan-2  C28  0.020
 ID5  plan-2  C29  0.020
 ID5  plan-2  H28  0.020
 ID5  plan-2  F14  0.020
 ID5  plan-2  F8   0.020
 ID5  plan-2  F23  0.020
 ID5  plan-3  C7   0.020
 ID5  plan-3  C11  0.020
 ID5  plan-3  O16  0.020
 ID5  plan-3  C18  0.020
 ID5  plan-3  N36  0.020
 ID5  plan-3  H36  0.020
 ID5  plan-4  C20  0.020
 ID5  plan-4  C32  0.020
 ID5  plan-4  O33  0.020
 ID5  plan-4  O34  0.020

