# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 07:24:20 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: N-(2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}ethyl)-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1O)C(=O)CSCCNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3
#
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
 77M  77M  N-(2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}ethyl)-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide  ligand  52  32  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_77M
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
 77M  C4   C  CR16  0  -0.409  -3.8138  -0.3511  -0.0820
 77M  C5   C  CR6   0  -0.146  -3.7152  -1.7455  -0.1379
 77M  C6   C  CR6   0   0.242  -4.8793  -2.5103  -0.2689
 77M  C7   C  CR6   0   0.079  -5.1340   1.7594  -0.0787
 77M  C8   C  CR16  0  -0.297  -4.1790   2.5667  -0.6986
 77M  C10  C  CR6   0   0.515  -5.3090   4.5259   0.0426
 77M  C20  C  CR16  0  -0.329   6.7050   2.4489  -0.1598
 77M  C21  C  CR6   0   0.311   8.0543   2.1498  -0.0417
 77M  C22  C  CR6   0   0.281   8.4495   0.8193   0.1892
 77M  C24  C  CR6   0  -0.016   6.1350   0.1311   0.1801
 77M  C1   C  CR6   0   0.329  -6.1290  -1.8666  -0.3145
 77M  C2   C  CR16  0  -0.411  -6.1987  -0.4919  -0.2500
 77M  C3   C  CR6   0   0.114  -5.0404   0.2873  -0.1375
 77M  C9   C  CR16  0  -0.396  -4.2561   3.9498  -0.6407
 77M  C11  C  CR16  0  -0.397  -6.2786   3.7646   0.6654
 77M  C12  C  CR16  0  -0.293  -6.1818   2.3831   0.6007
 77M  F13  F  F     0  -0.315  -5.3946   5.8646   0.1018
 77M  O14  O  OH1   0  -0.632  -7.2634  -2.5804  -0.4410
 77M  O15  O  OH1   0  -0.644  -4.8919  -3.8426  -0.3557
 77M  C16  C  C     0   0.640  -2.4233  -2.4734  -0.0625
 77M  N17  N  NH1   0  -0.666  -1.3133  -1.7822   0.1929
 77M  O18  O  O     0  -0.542  -2.3863  -3.7023  -0.2325
 77M  C19  C  CR16  0  -0.299   5.7520   1.4497  -0.0492
 77M  C23  C  CR16  0  -0.391   7.4976  -0.1706   0.2969
 77M  C25  C  C     0   0.384   5.1531  -0.9640   0.3062
 77M  O26  O  O     0  -0.396   5.4934  -2.1143   0.4930
 77M  C27  C  CH2   0  -0.697   3.6885  -0.6154   0.1985
 77M  S28  S  S2    0   0.013   2.6921  -2.1067   0.4176
 77M  C29  C  CH2   0  -0.598   1.0629  -1.3287   0.2426
 77M  C30  C  CH2   0  -0.245  -0.0084  -2.4049   0.2948
 77M  O32  O  OH1   0  -0.616   8.9525   3.1375  -0.1470
 77M  H1   H  HCR6  0   0.251  -2.9253   0.2588   0.0143
 77M  H2   H  HCR6  0   0.266  -3.3682   2.1161  -1.2566
 77M  H3   H  HCR6  0   0.277   6.4058   3.4737  -0.3384
 77M  H4   H  HCR6  0   0.270  -7.1721  -0.0200  -0.3143
 77M  H5   H  HCR6  0   0.281  -3.5132   4.5659  -1.1296
 77M  H6   H  HCR6  0   0.282  -7.0920   4.2383   1.1989
 77M  H7   H  HCR6  0   0.266  -6.9315   1.7871   1.1048
 77M  H8   H  HOH1  0   0.476  -7.0645  -3.5244  -0.4708
 77M  H9   H  HOH1  0   0.484  -3.9404  -4.1299  -0.3532
 77M  H10  H  HNH1  0   0.422  -1.3762  -0.8065   0.4309
 77M  H11  H  HCR6  0   0.265   4.7099   1.7223  -0.1468
 77M  H12  H  HCR6  0   0.281   7.8095  -1.1927   0.4776
 77M  H13  H  HCH2  0   0.305   3.4263   0.1293   0.9543
 77M  H14  H  HCH2  0   0.306   3.4819  -0.1677  -0.7774
 77M  H15  H  HCH2  0   0.277   0.9191  -0.6055   1.0489
 77M  H16  H  HCH2  0   0.280   1.0129  -0.7947  -0.7086
 77M  H17  H  HCH2  0   0.254   0.0701  -2.9752   1.2249
 77M  H18  H  HCH2  0   0.260   0.1247  -3.1045  -0.5308
 77M  H19  H  HOH1  0   0.485   9.9777  -0.3125   0.4642
 77M  H20  H  HOH1  0   0.480   9.8515   2.7976  -0.0569
 77M  O31  O  OH1   0  -0.641   9.7800   0.6148   0.2914

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
 77M  O15  C6   single    1.335  0.020  1.335
 77M  C30  N17  single    1.449  0.020  1.449
 77M  C30  C29  single    1.519  0.020  1.519
 77M  O14  C1   single    1.346  0.020  1.346
 77M  N17  C16  single    1.332  0.020  1.332
 77M  C6   C1   aromatic  1.406  0.020  1.406
 77M  C6   C5   aromatic  1.399  0.020  1.399
 77M  S28  C29  single    1.814  0.020  1.814
 77M  S28  C27  single    1.807  0.020  1.807
 77M  O26  C25  double    1.214  0.020  1.214
 77M  C1   C2   aromatic  1.378  0.020  1.378
 77M  C16  C5   single    1.485  0.020  1.485
 77M  C16  O18  double    1.241  0.020  1.241
 77M  C5   C4   aromatic  1.399  0.020  1.399
 77M  C2   C3   aromatic  1.401  0.020  1.401
 77M  C4   C3   aromatic  1.384  0.020  1.384
 77M  C25  C27  single    1.509  0.020  1.509
 77M  C25  C24  single    1.476  0.020  1.476
 77M  C3   C7   single    1.476  0.020  1.476
 77M  C8   C7   aromatic  1.396  0.020  1.396
 77M  C8   C9   aromatic  1.386  0.020  1.386
 77M  C19  C24  aromatic  1.392  0.020  1.392
 77M  C19  C20  aromatic  1.385  0.020  1.385
 77M  C7   C12  aromatic  1.396  0.020  1.396
 77M  C24  C23  aromatic  1.400  0.020  1.400
 77M  C9   C10  aromatic  1.381  0.020  1.381
 77M  C12  C11  aromatic  1.386  0.020  1.386
 77M  C20  C21  aromatic  1.387  0.020  1.387
 77M  C10  C11  aromatic  1.381  0.020  1.381
 77M  C10  F13  single    1.343  0.020  1.343
 77M  C23  C22  aromatic  1.377  0.020  1.377
 77M  C21  C22  aromatic  1.407  0.020  1.407
 77M  C21  O32  single    1.339  0.020  1.339
 77M  C22  O31  single    1.350  0.020  1.350
 77M  C4   H1   single    0.930  0.020  1.080
 77M  C8   H2   single    0.930  0.020  1.080
 77M  C20  H3   single    0.930  0.020  1.080
 77M  C2   H4   single    0.930  0.020  1.080
 77M  C9   H5   single    0.930  0.020  1.080
 77M  C11  H6   single    0.930  0.020  1.080
 77M  C12  H7   single    0.930  0.020  1.080
 77M  O14  H8   single    0.850  0.020  0.980
 77M  O15  H9   single    0.850  0.020  0.980
 77M  N17  H10  single    0.860  0.020  1.020
 77M  C19  H11  single    0.930  0.020  1.080
 77M  C23  H12  single    0.930  0.020  1.080
 77M  C27  H13  single    0.970  0.020  1.090
 77M  C27  H14  single    0.970  0.020  1.090
 77M  C29  H15  single    0.970  0.020  1.090
 77M  C29  H16  single    0.970  0.020  1.090
 77M  C30  H17  single    0.970  0.020  1.090
 77M  C30  H18  single    0.970  0.020  1.090
 77M  O31  H19  single    0.850  0.020  0.980
 77M  O32  H20  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
 77M  H1   C4   C3   118.12  3.000
 77M  H1   C4   C5   120.49  3.000
 77M  C3   C4   C5   121.38  3.000
 77M  C16  C5   C6   117.44  3.000
 77M  C16  C5   C4   123.23  3.000
 77M  C6   C5   C4   119.33  3.000
 77M  O15  C6   C1   116.50  3.000
 77M  C1   C6   C5   119.48  3.000
 77M  O15  C6   C5   124.02  3.000
 77M  C12  C7   C3   120.84  3.000
 77M  C12  C7   C8   118.12  3.000
 77M  C3   C7   C8   121.04  3.000
 77M  H2   C8   C9   118.59  3.000
 77M  H2   C8   C7   120.04  3.000
 77M  C9   C8   C7   121.36  3.000
 77M  F13  C10  C11  119.01  3.000
 77M  F13  C10  C9   119.10  3.000
 77M  C11  C10  C9   121.89  3.000
 77M  H3   C20  C19  120.39  3.000
 77M  H3   C20  C21  119.15  3.000
 77M  C19  C20  C21  120.46  3.000
 77M  O32  C21  C22  121.47  3.000
 77M  O32  C21  C20  119.12  3.000
 77M  C22  C21  C20  119.41  3.000
 77M  O31  C22  C23  124.49  3.000
 77M  O31  C22  C21  115.62  3.000
 77M  C23  C22  C21  119.89  3.000
 77M  C25  C24  C23  118.70  3.000
 77M  C23  C24  C19  119.04  3.000
 77M  C25  C24  C19  122.26  3.000
 77M  O14  C1   C2   119.39  3.000
 77M  C2   C1   C6   120.00  3.000
 77M  O14  C1   C6   120.60  3.000
 77M  H4   C2   C3   120.35  3.000
 77M  H4   C2   C1   118.50  3.000
 77M  C3   C2   C1   121.13  3.000
 77M  C2   C3   C7   120.37  3.000
 77M  C7   C3   C4   120.97  3.000
 77M  C2   C3   C4   118.66  3.000
 77M  H5   C9   C10  120.63  3.000
 77M  H5   C9   C8   120.73  3.000
 77M  C10  C9   C8   118.64  3.000
 77M  H6   C11  C12  120.78  3.000
 77M  H6   C11  C10  120.58  3.000
 77M  C12  C11  C10  118.64  3.000
 77M  H7   C12  C11  118.60  3.000
 77M  H7   C12  C7   120.04  3.000
 77M  C11  C12  C7   121.36  3.000
 77M  H8   O14  C1   110.36  3.000
 77M  H9   O15  C6   106.21  3.000
 77M  O18  C16  N17  121.00  3.000
 77M  O18  C16  C5   120.29  3.000
 77M  N17  C16  C5   118.71  3.000
 77M  H10  N17  C30  117.14  3.000
 77M  H10  N17  C16  119.75  3.000
 77M  C30  N17  C16  122.73  3.000
 77M  H11  C19  C24  121.24  3.000
 77M  H11  C19  C20  118.29  3.000
 77M  C24  C19  C20  120.47  3.000
 77M  H12  C23  C24  119.80  3.000
 77M  H12  C23  C22  119.47  3.000
 77M  C24  C23  C22  120.73  3.000
 77M  C27  C25  O26  120.12  3.000
 77M  C27  C25  C24  117.90  3.000
 77M  O26  C25  C24  121.98  3.000
 77M  H14  C27  H13  107.04  3.000
 77M  H14  C27  S28  110.00  3.000
 77M  H13  C27  S28  110.26  3.000
 77M  H14  C27  C25  109.97  3.000
 77M  H13  C27  C25  109.92  3.000
 77M  S28  C27  C25  109.62  3.000
 77M  C29  S28  C27   97.44  3.000
 77M  H16  C29  H15  108.25  3.000
 77M  H16  C29  C30  110.12  3.000
 77M  H15  C29  C30  110.52  3.000
 77M  H16  C29  S28  109.57  3.000
 77M  H15  C29  S28  109.33  3.000
 77M  C30  C29  S28  109.03  3.000
 77M  H18  C30  H17  107.49  3.000
 77M  H18  C30  C29  110.02  3.000
 77M  H17  C30  C29  110.36  3.000
 77M  H18  C30  N17  109.41  3.000
 77M  H17  C30  N17  110.39  3.000
 77M  C29  C30  N17  109.15  3.000
 77M  H20  O32  C21  110.96  3.000
 77M  H19  O31  C22  111.19  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
 77M  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 77M  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 77M  CONST_05  C2   C1   C6   C5      0.00   0.0  0
 77M  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 77M  CONST_07  C7   C3   C4   C5    180.00   0.0  0
 77M  CONST_08  C3   C2   C1   C6      0.00   0.0  0
 77M  CONST_09  C3   C4   C5   C6      0.00   0.0  0
 77M  CONST_10  C1   C2   C3   C7    180.00   0.0  0
 77M  CONST_11  C10  C9   C8   C7      0.00   0.0  0
 77M  CONST_12  C10  C11  C12  C7      0.00   0.0  0
 77M  CONST_14  C11  C12  C7   C8      0.00   0.0  0
 77M  CONST_15  C11  C10  C9   C8      0.00   0.0  0
 77M  CONST_16  C23  C24  C19  C20     0.00   0.0  0
 77M  CONST_17  C23  C22  C21  C20     0.00   0.0  0
 77M  CONST_18  C24  C19  C20  C21     0.00   0.0  0
 77M  CONST_19  C24  C23  C22  C21     0.00   0.0  0
 77M  CONST_20  C19  C24  C23  C22     0.00   0.0  0
 77M  CONST_21  C19  C20  C21  C22     0.00   0.0  0
 77M  CONST_23  C9   C8   C7   C3    180.00   0.0  0
 77M  CONST_24  C11  C12  C7   C3    180.00   0.0  0
 77M  CONST_25  C12  C7   C8   C9      0.00   0.0  0
 77M  CONST_26  C12  C11  C10  C9      0.00   0.0  0
 77M  CONST_27  O15  C6   C5   C4    180.00   0.0  0
 77M  CONST_28  O14  C1   C6   C5    180.00   0.0  0
 77M  CONST_29  F13  C10  C9   C8    180.00   0.0  0
 77M  CONST_30  C25  C24  C19  C20   180.00   0.0  0
 77M  CONST_31  O31  C22  C21  C20   180.00   0.0  0
 77M  CONST_32  C25  C24  C23  C22   180.00   0.0  0
 77M  CONST_33  O31  C22  C23  C24   180.00   0.0  0
 77M  CONST_34  C16  C5   C6   C1    180.00   0.0  0
 77M  CONST_35  O15  C6   C1   C2    180.00   0.0  0
 77M  CONST_36  O14  C1   C2   C3    180.00   0.0  0
 77M  CONST_37  C16  C5   C4   C3    180.00   0.0  0
 77M  CONST_38  F13  C10  C11  C12   180.00   0.0  0
 77M  CONST_39  O32  C21  C20  C19   180.00   0.0  0
 77M  CONST_40  O32  C21  C22  C23   180.00   0.0  0
 77M  CONST_41  H4   C2   C3   C4    180.00   0.0  0
 77M  CONST_42  H1   C4   C5   C6    180.00   0.0  0
 77M  CONST_43  H5   C9   C8   C7    180.00   0.0  0
 77M  CONST_44  H6   C11  C12  C7    180.00   0.0  0
 77M  CONST_45  H7   C12  C7   C8    180.00   0.0  0
 77M  CONST_46  H2   C8   C9   C10   180.00   0.0  0
 77M  CONST_47  H11  C19  C20  C21   180.00   0.0  0
 77M  CONST_48  H12  C23  C22  C21   180.00   0.0  0
 77M  CONST_49  H3   C20  C21  C22   180.00   0.0  0
 77M  CONST_50  C30  N17  C16  C5    180.00   0.0  0
 77M  CONST_51  H10  N17  C16  C5      0.00   0.0  0
 77M  CONST_52  C30  N17  C16  O18     0.00   0.0  0
 77M  Var_01    N17  C16  C5   C4      6.36  30.0  2
 77M  Var_02    O26  C25  C24  C19   179.26  30.0  2
 77M  Var_03    S28  C27  C25  C24  -178.86  30.0  3
 77M  Var_04    C29  C30  N17  C16   165.95  30.0  2
 77M  Var_05    S28  C29  C30  N17   178.41  30.0  3
 77M  Var_06    C30  C29  S28  C27   176.22  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
 77M  plan-1  C4   0.020
 77M  plan-1  C5   0.020
 77M  plan-1  C6   0.020
 77M  plan-1  C7   0.020
 77M  plan-1  C1   0.020
 77M  plan-1  C2   0.020
 77M  plan-1  C3   0.020
 77M  plan-1  O14  0.020
 77M  plan-1  O15  0.020
 77M  plan-1  C16  0.020
 77M  plan-1  H1   0.020
 77M  plan-1  H4   0.020
 77M  plan-2  C7   0.020
 77M  plan-2  C8   0.020
 77M  plan-2  C10  0.020
 77M  plan-2  C3   0.020
 77M  plan-2  C9   0.020
 77M  plan-2  C11  0.020
 77M  plan-2  C12  0.020
 77M  plan-2  F13  0.020
 77M  plan-2  H2   0.020
 77M  plan-2  H5   0.020
 77M  plan-2  H6   0.020
 77M  plan-2  H7   0.020
 77M  plan-3  C20  0.020
 77M  plan-3  C21  0.020
 77M  plan-3  C22  0.020
 77M  plan-3  C24  0.020
 77M  plan-3  C19  0.020
 77M  plan-3  C23  0.020
 77M  plan-3  C25  0.020
 77M  plan-3  O32  0.020
 77M  plan-3  H3   0.020
 77M  plan-3  H11  0.020
 77M  plan-3  H12  0.020
 77M  plan-3  O31  0.020
 77M  plan-4  C5   0.020
 77M  plan-4  C16  0.020
 77M  plan-4  N17  0.020
 77M  plan-4  O18  0.020
 77M  plan-4  C30  0.020
 77M  plan-4  H10  0.020
 77M  plan-5  C24  0.020
 77M  plan-5  C25  0.020
 77M  plan-5  O26  0.020
 77M  plan-5  C27  0.020

