# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 20:11:08 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)pyridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanylethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(O)=O)c(F)c3)c(F)c2)ccn1
#
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
 BW8  BW8  '2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)pyridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanylethanoic acid'  ligand  51  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BW8
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
 BW8  C14  C  CR6    0   0.190  -1.5103  -2.2385  -0.1959
 BW8  C16  C  CR16   0  -0.464  -3.8167  -2.6706   0.4475
 BW8  C19  C  C      0   0.733   0.7604  -1.3780   0.0029
 BW8  C24  C  CR6    0  -0.322   5.6686   0.3595   0.3306
 BW8  C23  C  CR16   0  -0.244   5.6095  -1.0272   0.4512
 BW8  C25  C  CR6    0   0.591   4.4466   1.0108   0.2301
 BW8  C26  C  CR16   0  -0.476   3.2225   0.3798   0.2325
 BW8  C01  C  CH3    0  -0.515  -6.3875   4.9468   1.3139
 BW8  C04  C  CR6    0   0.124  -6.5141   1.4230  -0.0057
 BW8  C05  C  CR16   0  -0.395  -5.7059   0.3061  -0.1504
 BW8  C06  C  CR6    0   0.471  -6.2567  -0.8143  -0.7600
 BW8  C07  C  CR16   0  -0.388  -7.5801  -0.7689  -1.1841
 BW8  C08  C  CR16   0  -0.059  -8.2896   0.4007  -0.9828
 BW8  C11  C  CR6    0   0.306  -4.2416  -2.0252  -0.7005
 BW8  C12  C  CR16   0  -0.306  -3.3323  -1.4895  -1.5980
 BW8  C13  C  CR16   0  -0.278  -1.9752  -1.6078  -1.3473
 BW8  C15  C  CR6    0   0.507  -2.4594  -2.7592   0.6770
 BW8  C21  C  CR6    0   0.380   3.1897  -1.0116   0.3368
 BW8  C22  C  CR16   0  -0.347   4.3983  -1.6985   0.4508
 BW8  C29  C  CH2    0  -0.719   8.4331   0.1045   0.3240
 BW8  C30  C  C      0   0.448   9.7971   0.8188   0.2159
 BW8  F17  F  F      0  -0.304  -2.0336  -3.3790   1.7856
 BW8  N02  N  NH1    0  -0.633  -6.7711   3.6842   0.7319
 BW8  N09  N  N      0  -0.450  -7.7765   1.4814  -0.4092
 BW8  N18  N  NH1    0  -0.779  -0.1519  -2.3989   0.0867
 BW8  N20  N  NH1    0  -0.788   2.0201  -1.7699   0.3571
 BW8  O10  O  O2     0  -0.499  -5.5895  -1.9681  -0.9640
 BW8  O31  O  O      0  -0.593   9.7748   2.0610   0.1692
 BW8  O32  O  OC    -1  -0.603  10.7846   0.0667   0.1907
 BW8  O33  O  O      0  -0.493   0.4647  -0.2528  -0.3544
 BW8  O34  O  O      0  -0.487  -4.7790   2.6692   1.0495
 BW8  H1   H  HCR6   0   0.302  -4.5210  -3.0942   1.1520
 BW8  H2   H  HCR6   0   0.278   6.5156  -1.6091   0.5416
 BW8  H3   H  HCR6   0   0.298   2.3261   0.9735   0.1514
 BW8  H4   H  HCH3   0   0.241  -6.1095   4.8388   2.3629
 BW8  H5   H  HCH3   0   0.241  -5.5468   5.3938   0.7824
 BW8  H6   H  HCH3   0   0.253  -7.2330   5.6249   1.2511
 BW8  H7   H  HCR6   0   0.296  -4.6858   0.3314   0.2054
 BW8  H8   H  HCR6   0   0.292  -8.0434  -1.6217  -1.6612
 BW8  H9   H  HCR6   0   0.277  -9.3220   0.4645  -1.3053
 BW8  H10  H  HCR6   0   0.288  -3.6745  -1.0024  -2.5015
 BW8  H11  H  HCR6   0   0.286  -1.2709  -1.2158  -2.0660
 BW8  H12  H  HCR6   0   0.274   4.3995  -2.7785   0.5352
 BW8  H13  H  HCH2   0   0.277   8.3125  -0.5998  -0.5022
 BW8  H14  H  HCH2   0   0.277   8.3928  -0.4691   1.2531
 BW8  H15  H  HNH1   0   0.408  -7.7029   3.5646   0.3662
 BW8  H16  H  HNH1   0   0.414   0.1227  -3.2577   0.5385
 BW8  H17  H  HNH1   0   0.416   2.1620  -2.7499   0.5504
 BW8  F27  F  F      0  -0.313   4.4648   2.3510   0.1214
 BW8  C03  C  C      0   0.540  -5.9345   2.6514   0.6446
 BW8  S28  S  S2     0   0.047   7.1255   1.3487   0.2881

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
 BW8  O34  C03  double    1.225  0.020  1.225
 BW8  C01  N02  single    1.442  0.020  1.442
 BW8  C03  N02  single    1.332  0.020  1.332
 BW8  C03  C04  single    1.506  0.020  1.506
 BW8  C05  C04  aromatic  1.386  0.020  1.386
 BW8  C05  C06  aromatic  1.389  0.020  1.389
 BW8  C04  N09  aromatic  1.327  0.020  1.327
 BW8  O10  C06  single    1.348  0.020  1.348
 BW8  O10  C11  single    1.375  0.020  1.375
 BW8  C12  C11  aromatic  1.385  0.020  1.385
 BW8  C12  C13  aromatic  1.385  0.020  1.385
 BW8  C06  C07  aromatic  1.390  0.020  1.390
 BW8  C11  C16  aromatic  1.384  0.020  1.384
 BW8  C13  C14  aromatic  1.393  0.020  1.393
 BW8  N09  C08  aromatic  1.327  0.020  1.327
 BW8  C16  C15  aromatic  1.379  0.020  1.379
 BW8  O31  C30  deloc     1.243  0.020  1.243
 BW8  C14  C15  aromatic  1.391  0.020  1.391
 BW8  C14  N18  single    1.397  0.020  1.397
 BW8  C07  C08  aromatic  1.383  0.020  1.383
 BW8  C15  F17  single    1.340  0.020  1.340
 BW8  N18  C19  single    1.372  0.020  1.372
 BW8  O33  C19  double    1.217  0.020  1.217
 BW8  O32  C30  deloc     1.242  0.020  1.242
 BW8  C30  C29  single    1.544  0.020  1.544
 BW8  C19  N20  single    1.366  0.020  1.366
 BW8  N20  C21  single    1.394  0.020  1.394
 BW8  C21  C26  aromatic  1.396  0.020  1.396
 BW8  C21  C22  aromatic  1.395  0.020  1.395
 BW8  C26  C25  aromatic  1.377  0.020  1.377
 BW8  C29  S28  single    1.805  0.020  1.805
 BW8  C22  C23  aromatic  1.385  0.020  1.385
 BW8  C25  F27  single    1.345  0.020  1.345
 BW8  C25  C24  aromatic  1.388  0.020  1.388
 BW8  C23  C24  aromatic  1.393  0.020  1.393
 BW8  C24  S28  single    1.761  0.020  1.761
 BW8  C16  H1   single    0.930  0.020  1.080
 BW8  C23  H2   single    0.930  0.020  1.080
 BW8  C26  H3   single    0.930  0.020  1.080
 BW8  C01  H4   single    0.970  0.020  1.090
 BW8  C01  H5   single    0.970  0.020  1.090
 BW8  C01  H6   single    0.970  0.020  1.090
 BW8  C05  H7   single    0.930  0.020  1.080
 BW8  C07  H8   single    0.930  0.020  1.080
 BW8  C08  H9   single    0.930  0.020  1.080
 BW8  C12  H10  single    0.930  0.020  1.080
 BW8  C13  H11  single    0.930  0.020  1.080
 BW8  C22  H12  single    0.930  0.020  1.080
 BW8  C29  H13  single    0.970  0.020  1.090
 BW8  C29  H14  single    0.970  0.020  1.090
 BW8  N02  H15  single    0.860  0.020  1.020
 BW8  N18  H16  single    0.860  0.020  1.020
 BW8  N20  H17  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
 BW8  N18  C14  C15  119.59  3.000
 BW8  N18  C14  C13  122.95  3.000
 BW8  C15  C14  C13  117.43  3.000
 BW8  H1   C16  C15  120.45  3.000
 BW8  H1   C16  C11  121.51  3.000
 BW8  C15  C16  C11  118.04  3.000
 BW8  O33  C19  N20  124.43  3.000
 BW8  N20  C19  N18  112.58  3.000
 BW8  O33  C19  N18  122.99  3.000
 BW8  S28  C24  C25  117.57  3.000
 BW8  S28  C24  C23  126.59  3.000
 BW8  C25  C24  C23  115.84  3.000
 BW8  H2   C23  C22  118.19  3.000
 BW8  H2   C23  C24  120.51  3.000
 BW8  C22  C23  C24  121.31  3.000
 BW8  F27  C25  C26  117.96  3.000
 BW8  F27  C25  C24  117.48  3.000
 BW8  C26  C25  C24  124.56  3.000
 BW8  H3   C26  C21  122.35  3.000
 BW8  H3   C26  C25  119.11  3.000
 BW8  C21  C26  C25  118.54  3.000
 BW8  H6   C01  H5   108.43  3.000
 BW8  H6   C01  H4   108.43  3.000
 BW8  H5   C01  H4   108.24  3.000
 BW8  H6   C01  N02  108.44  3.000
 BW8  H5   C01  N02  111.54  3.000
 BW8  H4   C01  N02  111.67  3.000
 BW8  N09  C04  C05  123.95  3.000
 BW8  N09  C04  C03  117.49  3.000
 BW8  C05  C04  C03  118.55  3.000
 BW8  H7   C05  C06  122.52  3.000
 BW8  H7   C05  C04  119.81  3.000
 BW8  C06  C05  C04  117.67  3.000
 BW8  O10  C06  C07  116.93  3.000
 BW8  C07  C06  C05  119.00  3.000
 BW8  O10  C06  C05  124.07  3.000
 BW8  H8   C07  C08  120.76  3.000
 BW8  H8   C07  C06  121.10  3.000
 BW8  C08  C07  C06  118.14  3.000
 BW8  H9   C08  N09  116.69  3.000
 BW8  H9   C08  C07  119.70  3.000
 BW8  N09  C08  C07  123.61  3.000
 BW8  O10  C11  C12  120.22  3.000
 BW8  C12  C11  C16  121.08  3.000
 BW8  O10  C11  C16  118.65  3.000
 BW8  H10  C12  C13  119.97  3.000
 BW8  H10  C12  C11  120.49  3.000
 BW8  C13  C12  C11  119.52  3.000
 BW8  H11  C13  C12  119.18  3.000
 BW8  H11  C13  C14  119.79  3.000
 BW8  C12  C13  C14  121.02  3.000
 BW8  F17  C15  C16  118.70  3.000
 BW8  F17  C15  C14  118.41  3.000
 BW8  C16  C15  C14  122.89  3.000
 BW8  N20  C21  C22  117.26  3.000
 BW8  C22  C21  C26  118.47  3.000
 BW8  N20  C21  C26  124.27  3.000
 BW8  H12  C22  C21  119.88  3.000
 BW8  H12  C22  C23  118.84  3.000
 BW8  C21  C22  C23  121.28  3.000
 BW8  H14  C29  H13  107.49  3.000
 BW8  H14  C29  S28  110.61  3.000
 BW8  H13  C29  S28  110.45  3.000
 BW8  H14  C29  C30  109.57  3.000
 BW8  H13  C29  C30  110.05  3.000
 BW8  S28  C29  C30  108.65  3.000
 BW8  O32  C30  O31  128.23  3.000
 BW8  O32  C30  C29  115.09  3.000
 BW8  O31  C30  C29  116.69  3.000
 BW8  H15  N02  C03  117.69  3.000
 BW8  H15  N02  C01  119.75  3.000
 BW8  C03  N02  C01  122.56  3.000
 BW8  C08  N09  C04  117.62  3.000
 BW8  H16  N18  C19  118.68  3.000
 BW8  H16  N18  C14  116.96  3.000
 BW8  C19  N18  C14  123.30  3.000
 BW8  H17  N20  C21  114.40  3.000
 BW8  H17  N20  C19  117.27  3.000
 BW8  C21  N20  C19  127.87  3.000
 BW8  C11  O10  C06  119.46  3.000
 BW8  O34  C03  N02  124.04  3.000
 BW8  N02  C03  C04  114.78  3.000
 BW8  O34  C03  C04  121.18  3.000
 BW8  C29  S28  C24  102.22  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
 BW8  CONST_01  C11  C12  C13  C14    0.00   0.0  0
 BW8  CONST_02  C11  C16  C15  C14    0.00   0.0  0
 BW8  CONST_03  C13  C12  C11  C16    0.00   0.0  0
 BW8  CONST_04  C13  C14  C15  C16    0.00   0.0  0
 BW8  CONST_05  C21  C26  C25  C24    0.00   0.0  0
 BW8  CONST_06  C21  C22  C23  C24    0.00   0.0  0
 BW8  CONST_07  C26  C21  C22  C23    0.00   0.0  0
 BW8  CONST_08  C26  C25  C24  C23    0.00   0.0  0
 BW8  CONST_09  C22  C21  C26  C25    0.00   0.0  0
 BW8  CONST_10  C22  C23  C24  C25    0.00   0.0  0
 BW8  CONST_11  C07  C06  C05  C04    0.00   0.0  0
 BW8  CONST_12  C07  C08  N09  C04    0.00   0.0  0
 BW8  CONST_13  C08  N09  C04  C05    0.00   0.0  0
 BW8  CONST_14  C08  C07  C06  C05    0.00   0.0  0
 BW8  CONST_15  N09  C04  C05  C06    0.00   0.0  0
 BW8  CONST_16  N09  C08  C07  C06    0.00   0.0  0
 BW8  CONST_17  C15  C16  C11  C12    0.00   0.0  0
 BW8  CONST_18  C15  C14  C13  C12    0.00   0.0  0
 BW8  CONST_19  N18  C14  C15  C16  180.00   0.0  0
 BW8  CONST_20  N20  C21  C22  C23  180.00   0.0  0
 BW8  CONST_21  F27  C25  C24  C23  180.00   0.0  0
 BW8  CONST_22  N20  C21  C26  C25  180.00   0.0  0
 BW8  CONST_23  S28  C24  C25  C26  180.00   0.0  0
 BW8  CONST_24  C06  C05  C04  C03  180.00   0.0  0
 BW8  CONST_25  C08  N09  C04  C03  180.00   0.0  0
 BW8  CONST_26  O10  C06  C05  C04  180.00   0.0  0
 BW8  CONST_27  O10  C06  C07  C08  180.00   0.0  0
 BW8  CONST_28  F17  C15  C16  C11  180.00   0.0  0
 BW8  CONST_29  N18  C14  C13  C12  180.00   0.0  0
 BW8  CONST_30  O10  C11  C12  C13  180.00   0.0  0
 BW8  CONST_31  F17  C15  C14  C13  180.00   0.0  0
 BW8  CONST_32  O10  C11  C16  C15  180.00   0.0  0
 BW8  CONST_33  F27  C25  C26  C21  180.00   0.0  0
 BW8  CONST_34  S28  C24  C23  C22  180.00   0.0  0
 BW8  CONST_35  H10  C12  C13  C14  180.00   0.0  0
 BW8  CONST_36  H1   C16  C15  C14  180.00   0.0  0
 BW8  CONST_37  H3   C26  C25  C24  180.00   0.0  0
 BW8  CONST_38  H12  C22  C23  C24  180.00   0.0  0
 BW8  CONST_39  H2   C23  C24  C25  180.00   0.0  0
 BW8  CONST_40  H9   C08  N09  C04  180.00   0.0  0
 BW8  CONST_41  H8   C07  C06  C05  180.00   0.0  0
 BW8  CONST_42  H7   C05  C06  C07  180.00   0.0  0
 BW8  CONST_43  H11  C13  C12  C11  180.00   0.0  0
 BW8  CONST_47  C22  C21  N20  C19  180.00   0.0  0
 BW8  CONST_48  H17  N20  C21  C26  180.00   0.0  0
 BW8  CONST_50  O33  C19  N18  C14    0.00   0.0  0
 BW8  CONST_51  C04  C03  N02  C01  180.00   0.0  0
 BW8  CONST_52  O33  C19  N20  C21    0.00   0.0  0
 BW8  CONST_53  N20  C19  N18  C14  180.00   0.0  0
 BW8  CONST_54  N18  C19  N20  C21  180.00   0.0  0
 BW8  CONST_55  H15  N02  C03  C04    0.00   0.0  0
 BW8  CONST_56  O34  C03  N02  C01    0.00   0.0  0
 BW8  Var_01    C12  C11  O10  C06  -78.06  30.0  2
 BW8  Var_02    O34  C03  C04  C05   -0.58  30.0  2
 BW8  Var_03    C30  C29  S28  C24  177.03  30.0  1
 BW8  Var_04    S28  C29  C30  O31    2.17  30.0  3
 BW8  Var_05    H4   C01  N02  C03  -61.60  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
 BW8  plan-1  C04  0.020
 BW8  plan-1  C05  0.020
 BW8  plan-1  C06  0.020
 BW8  plan-1  C07  0.020
 BW8  plan-1  C08  0.020
 BW8  plan-1  N09  0.020
 BW8  plan-1  O10  0.020
 BW8  plan-1  H7   0.020
 BW8  plan-1  H8   0.020
 BW8  plan-1  H9   0.020
 BW8  plan-1  C03  0.020
 BW8  plan-2  C29  0.020
 BW8  plan-2  C30  0.020
 BW8  plan-2  O31  0.020
 BW8  plan-2  O32  0.020
 BW8  plan-3  C14  0.020
 BW8  plan-3  C16  0.020
 BW8  plan-3  C11  0.020
 BW8  plan-3  C12  0.020
 BW8  plan-3  C13  0.020
 BW8  plan-3  C15  0.020
 BW8  plan-3  F17  0.020
 BW8  plan-3  N18  0.020
 BW8  plan-3  O10  0.020
 BW8  plan-3  H1   0.020
 BW8  plan-3  H10  0.020
 BW8  plan-3  H11  0.020
 BW8  plan-4  C24  0.020
 BW8  plan-4  C23  0.020
 BW8  plan-4  C25  0.020
 BW8  plan-4  C26  0.020
 BW8  plan-4  C21  0.020
 BW8  plan-4  C22  0.020
 BW8  plan-4  N20  0.020
 BW8  plan-4  H2   0.020
 BW8  plan-4  H3   0.020
 BW8  plan-4  H12  0.020
 BW8  plan-4  F27  0.020
 BW8  plan-4  S28  0.020
 BW8  plan-5  C14  0.020
 BW8  plan-5  C19  0.020
 BW8  plan-5  C21  0.020
 BW8  plan-5  N18  0.020
 BW8  plan-5  N20  0.020
 BW8  plan-5  O33  0.020
 BW8  plan-5  H16  0.020
 BW8  plan-5  H17  0.020
 BW8  plan-6  C01  0.020
 BW8  plan-6  C04  0.020
 BW8  plan-6  N02  0.020
 BW8  plan-6  O34  0.020
 BW8  plan-6  H15  0.020
 BW8  plan-6  C03  0.020

