# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 10:41:42 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  52  34  .  2021-08-07  2021-08-07  
;
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   0.193  -1.5030  -2.2670  -0.2189
 BW8  C16  C  CR16  0  -0.471  -3.7706  -2.8056   0.4883
 BW8  C19  C  C     0   0.719   0.7598  -1.3864  -0.0940
 BW8  C24  C  CR6   0  -0.335   5.6451   0.4032   0.2687
 BW8  C23  C  CR16  0  -0.237   5.6068  -0.9826   0.3954
 BW8  C25  C  CR6   0   0.614   4.4237   1.0422   0.1075
 BW8  C26  C  CR16  0  -0.490   3.2107   0.3916   0.0570
 BW8  C01  C  CH3   0  -0.515  -6.3686   4.9836   1.2275
 BW8  C04  C  CR6   0   0.120  -6.5273   1.4144   0.0454
 BW8  C05  C  CR16  0  -0.393  -5.7330   0.2807  -0.0325
 BW8  C06  C  CR6   0   0.465  -6.2791  -0.8516  -0.6242
 BW8  C07  C  CR16  0  -0.390  -7.5868  -0.8030  -1.0934
 BW8  C08  C  CR16  0  -0.061  -8.2846   0.3830  -0.9561
 BW8  C11  C  CR6   0   0.312  -4.2638  -2.0687  -0.5742
 BW8  C12  C  CR16  0  -0.308  -3.4064  -1.4421  -1.4647
 BW8  C13  C  CR16  0  -0.281  -2.0373  -1.5480  -1.2869
 BW8  C15  C  CR6   0   0.500  -2.4020  -2.8887   0.6414
 BW8  C21  C  CR6   0   0.384   3.1918  -0.9998   0.1772
 BW8  C22  C  CR16  0  -0.356   4.4063  -1.6691   0.3480
 BW8  C29  C  CH2   0  -0.715   8.3872   0.1914   0.3317
 BW8  C30  C  C     0   0.574   9.7092   0.9135   0.3362
 BW8  F17  F  F     0  -0.306  -1.9102  -3.6011   1.6651
 BW8  N02  N  NH1   0  -0.640  -6.7645   3.7096   0.6813
 BW8  N09  N  N     0  -0.449  -7.7740   1.4761  -0.4047
 BW8  N18  N  NH1   0  -0.788  -0.1340  -2.4232  -0.0076
 BW8  N20  N  NH1   0  -0.800   2.0433  -1.7802   0.1543
 BW8  O10  O  O2    0  -0.499  -5.6242  -2.0230  -0.7614
 BW8  O31  O  O     0  -0.431   9.8255   2.1119   0.3371
 BW8  O32  O  OH1   0  -0.586  10.7172   0.0605   0.3414
 BW8  O33  O  O     0  -0.497   0.4322  -0.2457  -0.3701
 BW8  O34  O  O     0  -0.492  -4.8142   2.6636   1.1281
 BW8  S28  S  S2    0   0.083   7.0763   1.4297   0.3029
 BW8  H1   H  HCR6  0   0.300  -4.4321  -3.3025   1.1863
 BW8  H2   H  HCR6  0   0.280   6.5132  -1.5548   0.5353
 BW8  H3   H  HCR6  0   0.303   2.3106   0.9701  -0.0754
 BW8  H4   H  HCH3  0   0.238  -6.1086   4.9049   2.2835
 BW8  H5   H  HCH3  0   0.238  -5.5111   5.3997   0.6971
 BW8  H6   H  HCH3  0   0.251  -7.2009   5.6740   1.1291
 BW8  H7   H  HCR6  0   0.296  -4.7268   0.3020   0.3615
 BW8  H8   H  HCR6  0   0.291  -8.0464  -1.6650  -1.5572
 BW8  H9   H  HCR6  0   0.276  -9.3043   0.4504  -1.3162
 BW8  H10  H  HCR6  0   0.288  -3.7970  -0.8877  -2.3081
 BW8  H11  H  HCR6  0   0.284  -1.3792  -1.0752  -2.0003
 BW8  H12  H  HCR6  0   0.277   4.4175  -2.7478   0.4442
 BW8  H13  H  HCH2  0   0.322   8.3335  -0.4612  -0.5431
 BW8  H14  H  HCH2  0   0.335   8.3206  -0.4396   1.2202
 BW8  H15  H  HNH1  0   0.420  -7.6806   3.6048   0.2726
 BW8  H16  H  HNH1  0   0.456   0.1645  -3.2906   0.4166
 BW8  H17  H  HNH1  0   0.464   2.2041  -2.7673   0.2842
 BW8  H18  H  HOH1  0   0.499  11.5632   0.5353   0.3450
 BW8  C03  C  C     0   0.558  -5.9505   2.6557   0.6726
 BW8  F27  F  F     0  -0.299   4.4350   2.3761  -0.0049

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    1.224  0.020  1.224
 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    1.349  0.020  1.349
 BW8  O10  C11  single    1.374  0.020  1.374
 BW8  C12  C11  aromatic  1.386  0.020  1.386
 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  1.394  0.020  1.394
 BW8  N09  C08  aromatic  1.327  0.020  1.327
 BW8  C16  C15  aromatic  1.380  0.020  1.380
 BW8  O31  C30  double    1.204  0.020  1.204
 BW8  C14  C15  aromatic  1.391  0.020  1.391
 BW8  C14  N18  single    1.394  0.020  1.394
 BW8  C07  C08  aromatic  1.383  0.020  1.383
 BW8  C15  F17  single    1.341  0.020  1.341
 BW8  N18  C19  single    1.372  0.020  1.372
 BW8  O33  C19  double    1.218  0.020  1.218
 BW8  O32  C30  single    1.321  0.020  1.321
 BW8  C30  C29  single    1.506  0.020  1.506
 BW8  C19  N20  single    1.365  0.020  1.365
 BW8  N20  C21  single    1.389  0.020  1.389
 BW8  C21  C26  aromatic  1.397  0.020  1.397
 BW8  C21  C22  aromatic  1.397  0.020  1.397
 BW8  C26  C25  aromatic  1.377  0.020  1.377
 BW8  C29  S28  single    1.803  0.020  1.803
 BW8  C22  C23  aromatic  1.384  0.020  1.384
 BW8  C25  F27  single    1.339  0.020  1.339
 BW8  C25  C24  aromatic  1.388  0.020  1.388
 BW8  C23  C24  aromatic  1.392  0.020  1.392
 BW8  C24  S28  single    1.762  0.020  1.762
 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
 BW8  O32  H18  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
 BW8  N18  C14  C15  119.40  3.000
 BW8  N18  C14  C13  123.39  3.000
 BW8  C15  C14  C13  117.17  3.000
 BW8  H1   C16  C15  120.47  3.000
 BW8  H1   C16  C11  121.45  3.000
 BW8  C15  C16  C11  118.09  3.000
 BW8  O33  C19  N20  124.33  3.000
 BW8  N20  C19  N18  112.52  3.000
 BW8  O33  C19  N18  123.14  3.000
 BW8  S28  C24  C25  116.68  3.000
 BW8  S28  C24  C23  126.91  3.000
 BW8  C25  C24  C23  116.40  3.000
 BW8  H2   C23  C22  117.99  3.000
 BW8  H2   C23  C24  121.04  3.000
 BW8  C22  C23  C24  120.97  3.000
 BW8  F27  C25  C26  118.36  3.000
 BW8  F27  C25  C24  117.46  3.000
 BW8  C26  C25  C24  124.18  3.000
 BW8  H3   C26  C21  122.26  3.000
 BW8  H3   C26  C25  119.10  3.000
 BW8  C21  C26  C25  118.64  3.000
 BW8  H6   C01  H5   108.42  3.000
 BW8  H6   C01  H4   108.44  3.000
 BW8  H5   C01  H4   108.12  3.000
 BW8  H6   C01  N02  108.48  3.000
 BW8  H5   C01  N02  111.65  3.000
 BW8  H4   C01  N02  111.63  3.000
 BW8  N09  C04  C05  123.87  3.000
 BW8  N09  C04  C03  117.58  3.000
 BW8  C05  C04  C03  118.56  3.000
 BW8  H7   C05  C06  122.49  3.000
 BW8  H7   C05  C04  119.79  3.000
 BW8  C06  C05  C04  117.72  3.000
 BW8  O10  C06  C07  116.92  3.000
 BW8  C07  C06  C05  119.01  3.000
 BW8  O10  C06  C05  124.07  3.000
 BW8  H8   C07  C08  120.78  3.000
 BW8  H8   C07  C06  121.11  3.000
 BW8  C08  C07  C06  118.11  3.000
 BW8  H9   C08  N09  116.69  3.000
 BW8  H9   C08  C07  119.68  3.000
 BW8  N09  C08  C07  123.62  3.000
 BW8  O10  C11  C12  120.66  3.000
 BW8  C12  C11  C16  120.90  3.000
 BW8  O10  C11  C16  118.37  3.000
 BW8  H10  C12  C13  119.74  3.000
 BW8  H10  C12  C11  120.60  3.000
 BW8  C13  C12  C11  119.64  3.000
 BW8  H11  C13  C12  118.97  3.000
 BW8  H11  C13  C14  119.91  3.000
 BW8  C12  C13  C14  121.12  3.000
 BW8  F17  C15  C16  118.73  3.000
 BW8  F17  C15  C14  118.21  3.000
 BW8  C16  C15  C14  123.07  3.000
 BW8  N20  C21  C22  116.85  3.000
 BW8  C22  C21  C26  118.43  3.000
 BW8  N20  C21  C26  124.72  3.000
 BW8  H12  C22  C21  119.80  3.000
 BW8  H12  C22  C23  118.82  3.000
 BW8  C21  C22  C23  121.38  3.000
 BW8  H14  C29  H13  107.66  3.000
 BW8  H14  C29  S28  111.44  3.000
 BW8  H13  C29  S28  111.20  3.000
 BW8  H14  C29  C30  109.16  3.000
 BW8  H13  C29  C30  109.38  3.000
 BW8  S28  C29  C30  107.98  3.000
 BW8  O32  C30  O31  124.70  3.000
 BW8  O32  C30  C29  111.11  3.000
 BW8  O31  C30  C29  124.19  3.000
 BW8  H15  N02  C03  118.06  3.000
 BW8  H15  N02  C01  119.66  3.000
 BW8  C03  N02  C01  122.27  3.000
 BW8  C08  N09  C04  117.67  3.000
 BW8  H16  N18  C19  118.87  3.000
 BW8  H16  N18  C14  116.73  3.000
 BW8  C19  N18  C14  123.07  3.000
 BW8  H17  N20  C21  114.58  3.000
 BW8  H17  N20  C19  117.10  3.000
 BW8  C21  N20  C19  128.20  3.000
 BW8  C11  O10  C06  119.72  3.000
 BW8  H18  O32  C30  110.46  3.000
 BW8  C29  S28  C24  101.00  3.000
 BW8  O34  C03  N02  124.04  3.000
 BW8  N02  C03  C04  114.90  3.000
 BW8  O34  C03  C04  121.06  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_46  C26  C21  N20  C19    0.00   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  CONST_57  H18  O32  C30  C29  180.00   0.0  0
 BW8  Var_01    C12  C11  O10  C06  -68.01  30.0  2
 BW8  Var_02    O34  C03  C04  C05   -1.33  30.0  2
 BW8  Var_03    C30  C29  S28  C24  178.93  30.0  2
 BW8  Var_04    S28  C29  C30  O31    0.84  30.0  3
 BW8  Var_05    H4   C01  N02  C03  -59.97  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-2  H18  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  S28  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-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

