# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:34:22 2022
#   Inital geometry file: a 140 line input string
#   Ligand name: 4'-fluoro-4,5-dihydroxy-N-[(3E)-5-(1H-pyrrolo[3,2-c]pyridin-1-yl)pent-3-en-1-yl][1,1'-biphenyl]-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(cc(c1O)C(=O)NCC\C=C\Cn2ccc3cnccc23)c4ccc(F)cc4
#
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
 769  769  4'-fluoro-4,5-dihydroxy-N-[(3E)-5-(1H-pyrrolo[3,2-c]pyridin-1-yl)pent-3-en-1-yl][1,1'-biphenyl]-3-carboxamide  ligand  54  32  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_769
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
 769  C4   C  CR16  0  -0.274  -6.5298   1.2415   0.3343
 769  C5   C  CR6   0   0.076  -5.2212   1.0610  -0.1161
 769  C6   C  CR16  0  -0.268  -4.4789   2.1928  -0.4569
 769  C7   C  CR6   0   0.114  -4.6345  -0.2890  -0.2262
 769  C8   C  CR16  0  -0.430  -5.4079  -1.3649  -0.6830
 769  C10  C  CR16  0  -0.390  -3.3184  -0.5243   0.1227
 769  C13  C  CR6   0   0.291  -3.5448  -2.8755  -0.4089
 769  C20  C  CH2   0  -0.531   1.4572   0.0565   1.5071
 769  C21  C  C1    0  -0.185   2.8788  -0.1336   1.9266
 769  C22  C  C1    0  -0.182   3.9145   0.5181   1.4113
 769  C26  C  CR15  0  -0.393   7.0370  -1.3717  -0.8880
 769  C28  C  CR56  0  -0.021   7.5595  -0.0487  -1.0175
 769  C1   C  CR16  0  -0.377  -5.0161   3.4663  -0.3496
 769  C2   C  CR6   0   0.532  -6.3154   3.6001   0.0993
 769  C3   C  CR16  0  -0.377  -7.0859   2.5071   0.4442
 769  C9   C  CR6   0  -0.146  -2.7546  -1.8028   0.0243
 769  C11  C  C     0   0.637  -1.3401  -2.0882   0.3767
 769  O12  O  O     0  -0.510  -0.9294  -3.2594   0.4224
 769  C14  C  CR6   0   0.331  -4.8832  -2.6353  -0.7755
 769  O15  O  OH1   0  -0.587  -5.5781  -3.7027  -1.2120
 769  O16  O  OH1   0  -0.594  -3.1022  -4.1276  -0.5055
 769  F17  F  F     0  -0.307  -6.8452   4.8300   0.2007
 769  N18  N  NH1   0  -0.667  -0.5246  -1.0674   0.6344
 769  C19  C  CH2   0  -0.225   0.8743  -1.2467   0.9707
 769  C23  C  CH2   0  -0.375   5.3290   0.3034   1.8533
 769  N24  N  NR5   0  -0.526   6.1824  -0.0932   0.7494
 769  C25  C  CR15  0   0.007   6.2033  -1.3475   0.1884
 769  C27  C  CR56  0   0.472   6.9925   0.7202   0.0219
 769  C29  C  CR16  0  -0.103   8.4410   0.5895  -1.8902
 769  N30  N  N     0  -0.383   8.7499   1.8680  -1.7746
 769  C31  C  CR16  0  -0.059   8.1935   2.5784  -0.7793
 769  C32  C  CR16  0  -0.357   7.3094   2.0714   0.1505
 769  H1   H  HCR6  0   0.241  -7.1258   0.3858   0.6259
 769  H2   H  HCR6  0   0.232  -3.4692   2.0851  -0.8322
 769  H3   H  HCR6  0   0.233  -6.4357  -1.1981  -0.9871
 769  H4   H  HCR6  0   0.203  -2.7395   0.3009   0.5170
 769  H5   H  HCH2  0   0.244   0.8621   0.3808   2.3668
 769  H6   H  HCH2  0   0.232   1.3884   0.8413   0.7489
 769  H7   H  H     0   0.226   3.0521  -0.8690   2.7095
 769  H8   H  H     0   0.237   3.7600   1.2543   0.6268
 769  H10  H  HCR6  0   0.252  -4.4358   4.3380  -0.6220
 769  H11  H  HCR6  0   0.253  -8.0993   2.6387   0.8002
 769  H12  H  HOH1  0   0.440  -6.4719  -3.4395  -1.4593
 769  H13  H  HOH1  0   0.476  -2.1690  -4.1094  -0.1674
 769  H14  H  HNH1  0   0.379  -0.8401  -0.1250   0.4776
 769  H15  H  HCH2  0   0.244   1.4392  -1.5742   0.0934
 769  H16  H  HCH2  0   0.244   0.9647  -2.0293   1.7257
 769  H17  H  HCH2  0   0.257   5.7447   1.2162   2.2833
 769  H18  H  HCH2  0   0.257   5.3786  -0.4620   2.6292
 769  H19  H  HCR5  0   0.250   5.6104  -2.1403   0.6176
 769  H20  H  HCR6  0   0.228   8.9042   0.0407  -2.7046
 769  H21  H  HCR6  0   0.229   8.4758   3.6237  -0.7275
 769  H22  H  HCR6  0   0.227   6.8966   2.7047   0.9245
 769  H9   H  HCR5  0   0.223   7.2524  -2.2264  -1.5087

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
 769  F17  C2   single    1.343  0.020  1.343
 769  C1   C2   aromatic  1.381  0.020  1.381
 769  C1   C6   aromatic  1.386  0.020  1.386
 769  C2   C3   aromatic  1.381  0.020  1.381
 769  C6   C5   aromatic  1.396  0.020  1.396
 769  C3   C4   aromatic  1.387  0.020  1.387
 769  C5   C4   aromatic  1.396  0.020  1.396
 769  C5   C7   single    1.476  0.020  1.476
 769  C7   C10  aromatic  1.382  0.020  1.382
 769  C7   C8   aromatic  1.402  0.020  1.402
 769  C10  C9   aromatic  1.401  0.020  1.401
 769  C20  C21  single    1.494  0.020  1.494
 769  C20  C19  single    1.525  0.020  1.525
 769  C8   C14  aromatic  1.378  0.020  1.378
 769  C21  C22  double    1.328  0.020  1.328
 769  O12  C11  double    1.242  0.020  1.242
 769  C9   C11  single    1.485  0.020  1.485
 769  C9   C13  aromatic  1.401  0.020  1.401
 769  C11  N18  single    1.332  0.020  1.332
 769  C14  C13  aromatic  1.408  0.020  1.408
 769  C14  O15  single    1.346  0.020  1.346
 769  C13  O16  single    1.331  0.020  1.331
 769  N18  C19  single    1.450  0.020  1.450
 769  C22  C23  single    1.497  0.020  1.497
 769  C23  N24  single    1.451  0.020  1.451
 769  C25  N24  aromatic  1.374  0.020  1.374
 769  C25  C26  aromatic  1.362  0.020  1.362
 769  N24  C27  aromatic  1.359  0.020  1.359
 769  C26  C28  aromatic  1.428  0.020  1.428
 769  C27  C28  aromatic  1.412  0.020  1.412
 769  C27  C32  aromatic  1.394  0.020  1.394
 769  C28  C29  aromatic  1.395  0.020  1.395
 769  C32  C31  aromatic  1.380  0.020  1.380
 769  C29  N30  aromatic  1.320  0.020  1.320
 769  C31  N30  aromatic  1.343  0.020  1.343
 769  C4   H1   single    0.930  0.020  1.080
 769  C6   H2   single    0.930  0.020  1.080
 769  C8   H3   single    0.930  0.020  1.080
 769  C10  H4   single    0.930  0.020  1.080
 769  C20  H5   single    0.970  0.020  1.090
 769  C20  H6   single    0.970  0.020  1.090
 769  C21  H7   single    0.930  0.020  1.080
 769  C22  H8   single    0.930  0.020  1.080
 769  C26  H9   single    0.930  0.020  1.080
 769  C1   H10  single    0.930  0.020  1.080
 769  C3   H11  single    0.930  0.020  1.080
 769  O15  H12  single    0.850  0.020  0.980
 769  O16  H13  single    0.850  0.020  0.980
 769  N18  H14  single    0.860  0.020  1.020
 769  C19  H15  single    0.970  0.020  1.090
 769  C19  H16  single    0.970  0.020  1.090
 769  C23  H17  single    0.970  0.020  1.090
 769  C23  H18  single    0.970  0.020  1.090
 769  C25  H19  single    0.930  0.020  1.080
 769  C29  H20  single    0.930  0.020  1.080
 769  C31  H21  single    0.930  0.020  1.080
 769  C32  H22  single    0.930  0.020  1.080

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
 769  H1   C4   C3   118.63  3.000
 769  H1   C4   C5   120.05  3.000
 769  C3   C4   C5   121.31  3.000
 769  C7   C5   C6   120.80  3.000
 769  C7   C5   C4   121.00  3.000
 769  C6   C5   C4   118.20  3.000
 769  H2   C6   C1   118.66  3.000
 769  H2   C6   C5   120.00  3.000
 769  C1   C6   C5   121.33  3.000
 769  C10  C7   C8   118.50  3.000
 769  C8   C7   C5   120.46  3.000
 769  C10  C7   C5   121.03  3.000
 769  H3   C8   C14  118.94  3.000
 769  H3   C8   C7   119.75  3.000
 769  C14  C8   C7   121.30  3.000
 769  H4   C10  C9   120.41  3.000
 769  H4   C10  C7   118.14  3.000
 769  C9   C10  C7   121.40  3.000
 769  O16  C13  C14  117.22  3.000
 769  O16  C13  C9   123.71  3.000
 769  C14  C13  C9   119.07  3.000
 769  H6   C20  H5   107.32  3.000
 769  H6   C20  C19  110.21  3.000
 769  H5   C20  C19  108.76  3.000
 769  H6   C20  C21  110.23  3.000
 769  H5   C20  C21  109.53  3.000
 769  C19  C20  C21  110.71  3.000
 769  H7   C21  C22  119.13  3.000
 769  H7   C21  C20  116.07  3.000
 769  C22  C21  C20  124.80  3.000
 769  H8   C22  C23  116.39  3.000
 769  H8   C22  C21  120.12  3.000
 769  C23  C22  C21  123.50  3.000
 769  H9   C26  C25  126.27  3.000
 769  H9   C26  C28  127.52  3.000
 769  C25  C26  C28  106.21  3.000
 769  C29  C28  C27  117.72  3.000
 769  C29  C28  C26  135.37  3.000
 769  C27  C28  C26  106.91  3.000
 769  H10  C1   C2   120.55  3.000
 769  H10  C1   C6   120.85  3.000
 769  C2   C1   C6   118.60  3.000
 769  F17  C2   C3   119.07  3.000
 769  C3   C2   C1   121.96  3.000
 769  F17  C2   C1   118.97  3.000
 769  H11  C3   C2   120.55  3.000
 769  H11  C3   C4   120.84  3.000
 769  C2   C3   C4   118.61  3.000
 769  C11  C9   C13  117.60  3.000
 769  C13  C9   C10  119.57  3.000
 769  C11  C9   C10  122.82  3.000
 769  N18  C11  O12  120.88  3.000
 769  N18  C11  C9   118.80  3.000
 769  O12  C11  C9   120.32  3.000
 769  O15  C14  C13  116.08  3.000
 769  O15  C14  C8   123.80  3.000
 769  C13  C14  C8   120.12  3.000
 769  H12  O15  C14  110.20  3.000
 769  H13  O16  C13  105.70  3.000
 769  H14  N18  C19  117.03  3.000
 769  H14  N18  C11  119.73  3.000
 769  C19  N18  C11  122.74  3.000
 769  H16  C19  H15  107.31  3.000
 769  H16  C19  N18  109.22  3.000
 769  H15  C19  N18  110.44  3.000
 769  H16  C19  C20  109.75  3.000
 769  H15  C19  C20  109.91  3.000
 769  N18  C19  C20  110.16  3.000
 769  H18  C23  H17  106.81  3.000
 769  H18  C23  N24  108.82  3.000
 769  H17  C23  N24  107.73  3.000
 769  H18  C23  C22  110.70  3.000
 769  H17  C23  C22  110.87  3.000
 769  N24  C23  C22  111.73  3.000
 769  C27  N24  C25  108.58  3.000
 769  C27  N24  C23  126.47  3.000
 769  C25  N24  C23  124.70  3.000
 769  H19  C25  N24  119.99  3.000
 769  H19  C25  C26  129.63  3.000
 769  N24  C25  C26  110.38  3.000
 769  C32  C27  N24  131.79  3.000
 769  C32  C27  C28  120.30  3.000
 769  N24  C27  C28  107.91  3.000
 769  H20  C29  N30  117.08  3.000
 769  H20  C29  C28  120.50  3.000
 769  N30  C29  C28  122.42  3.000
 769  C31  N30  C29  118.68  3.000
 769  H21  C31  C32  119.28  3.000
 769  H21  C31  N30  115.94  3.000
 769  C32  C31  N30  124.78  3.000
 769  H22  C32  C31  120.77  3.000
 769  H22  C32  C27  123.14  3.000
 769  C31  C32  C27  116.09  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
 769  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 769  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 769  CONST_05  C2   C1   C6   C5      0.00   0.0  0
 769  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 769  CONST_07  C9   C10  C7   C5    180.00   0.0  0
 769  CONST_08  C14  C8   C7   C5    180.00   0.0  0
 769  CONST_09  C3   C2   C1   C6      0.00   0.0  0
 769  CONST_10  C3   C4   C5   C6      0.00   0.0  0
 769  CONST_13  C1   C6   C5   C7    180.00   0.0  0
 769  CONST_14  C3   C4   C5   C7    180.00   0.0  0
 769  CONST_15  C13  C9   C10  C7      0.00   0.0  0
 769  CONST_16  C13  C14  C8   C7      0.00   0.0  0
 769  CONST_17  C9   C10  C7   C8      0.00   0.0  0
 769  CONST_18  C9   C13  C14  C8      0.00   0.0  0
 769  CONST_19  C14  C8   C7   C10     0.00   0.0  0
 769  CONST_20  C14  C13  C9   C10     0.00   0.0  0
 769  CONST_21  C27  N24  C25  C26     0.00   0.0  0
 769  CONST_22  N24  C27  C28  C26     0.00   0.0  0
 769  CONST_23  C32  C27  C28  C26   180.00   0.0  0
 769  CONST_24  N30  C29  C28  C26   180.00   0.0  0
 769  CONST_25  N24  C25  C26  C28     0.00   0.0  0
 769  CONST_26  C25  N24  C27  C28     0.00   0.0  0
 769  CONST_27  C31  C32  C27  C28     0.00   0.0  0
 769  CONST_28  C31  N30  C29  C28     0.00   0.0  0
 769  CONST_29  C29  C28  C27  N24   180.00   0.0  0
 769  CONST_30  C31  C32  C27  N24   180.00   0.0  0
 769  CONST_31  C32  C27  N24  C25   180.00   0.0  0
 769  CONST_32  C27  C28  C26  C25     0.00   0.0  0
 769  CONST_33  C29  C28  C26  C25   180.00   0.0  0
 769  CONST_34  N30  C29  C28  C27     0.00   0.0  0
 769  CONST_35  N30  C31  C32  C27     0.00   0.0  0
 769  CONST_36  C32  C27  C28  C29     0.00   0.0  0
 769  CONST_37  C32  C31  N30  C29     0.00   0.0  0
 769  CONST_38  F17  C2   C3   C4    180.00   0.0  0
 769  CONST_39  F17  C2   C1   C6    180.00   0.0  0
 769  CONST_40  C11  C9   C10  C7    180.00   0.0  0
 769  CONST_41  O15  C14  C8   C7    180.00   0.0  0
 769  CONST_42  O16  C13  C14  C8    180.00   0.0  0
 769  CONST_43  O16  C13  C9   C10   180.00   0.0  0
 769  CONST_44  C23  N24  C25  C26   180.00   0.0  0
 769  CONST_45  C23  N24  C27  C28   180.00   0.0  0
 769  CONST_46  O15  C14  C13  C9    180.00   0.0  0
 769  CONST_47  C14  C13  C9   C11   180.00   0.0  0
 769  CONST_48  C32  C27  N24  C23     0.00   0.0  0
 769  CONST_49  H2   C6   C5   C4    180.00   0.0  0
 769  CONST_50  H10  C1   C6   C5    180.00   0.0  0
 769  CONST_51  H11  C3   C4   C5    180.00   0.0  0
 769  CONST_52  H4   C10  C7   C5      0.00   0.0  0
 769  CONST_53  H3   C8   C7   C5      0.00   0.0  0
 769  CONST_54  H1   C4   C5   C6    180.00   0.0  0
 769  CONST_55  H20  C29  C28  C26     0.00   0.0  0
 769  CONST_56  H19  C25  C26  C28   180.00   0.0  0
 769  CONST_57  H22  C32  C27  C28   180.00   0.0  0
 769  CONST_58  H9   C26  C25  N24   180.00   0.0  0
 769  CONST_59  H21  C31  C32  C27   180.00   0.0  0
 769  CONST_60  C19  N18  C11  C9    180.00   0.0  0
 769  CONST_61  H14  N18  C11  C9      0.00   0.0  0
 769  CONST_62  C19  N18  C11  O12     0.00   0.0  0
 769  Var_01    O12  C11  C9   C10   171.58  30.0  2
 769  Var_02    C25  N24  C23  C22   -75.90  30.0  2
 769  Var_03    N24  C23  C22  C21   122.46  30.0  3
 769  Var_04    C23  C22  C21  C20  -179.94   0.0  2
 769  Var_05    C11  N18  C19  C20  -167.46  30.0  1
 769  Var_06    N18  C19  C20  C21   176.95  30.0  3
 769  Var_07    C19  C20  C21  C22   119.58  30.0  2

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
 769  plan-1  C5   0.020
 769  plan-1  C7   0.020
 769  plan-1  C8   0.020
 769  plan-1  C10  0.020
 769  plan-1  C13  0.020
 769  plan-1  C9   0.020
 769  plan-1  C11  0.020
 769  plan-1  C14  0.020
 769  plan-1  O15  0.020
 769  plan-1  O16  0.020
 769  plan-1  H3   0.020
 769  plan-1  H4   0.020
 769  plan-2  C4   0.020
 769  plan-2  C5   0.020
 769  plan-2  C6   0.020
 769  plan-2  C7   0.020
 769  plan-2  C1   0.020
 769  plan-2  C2   0.020
 769  plan-2  C3   0.020
 769  plan-2  F17  0.020
 769  plan-2  H1   0.020
 769  plan-2  H2   0.020
 769  plan-2  H10  0.020
 769  plan-2  H11  0.020
 769  plan-3  C26  0.020
 769  plan-3  C28  0.020
 769  plan-3  C23  0.020
 769  plan-3  N24  0.020
 769  plan-3  C25  0.020
 769  plan-3  C27  0.020
 769  plan-3  C29  0.020
 769  plan-3  N30  0.020
 769  plan-3  C31  0.020
 769  plan-3  C32  0.020
 769  plan-3  H19  0.020
 769  plan-3  H20  0.020
 769  plan-3  H21  0.020
 769  plan-3  H22  0.020
 769  plan-3  H9   0.020
 769  plan-4  C9   0.020
 769  plan-4  C11  0.020
 769  plan-4  O12  0.020
 769  plan-4  N18  0.020
 769  plan-4  C19  0.020
 769  plan-4  H14  0.020
 769  plan-5  C20  0.020
 769  plan-5  C21  0.020
 769  plan-5  C22  0.020
 769  plan-5  C23  0.020
 769  plan-5  H7   0.020
 769  plan-5  H8   0.020

