# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 22:09:37 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 1-(4'-fluoro[1,1'-biphenyl]-2-yl)-1,3-dihydro-2H-pyrrol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)c2ccccc2N3C=CCC3=O
#
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
 H1P  H1P  1-(4'-fluoro[1,1'-biphenyl]-2-yl)-1,3-dihydro-2H-pyrrol-2-one  ligand  31  19  .  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_H1P
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
 H1P  C4   C  CR16  0  -0.269   3.4925   1.8120  -0.3601
 H1P  C5   C  CR16  0  -0.237   2.5687   2.8404  -0.2371
 H1P  C6   C  CR5   0   0.522   0.6502  -1.7362   0.8544
 H1P  C7   C  CH2   0  -0.587   0.3744  -3.1670   0.4366
 H1P  C8   C  CR15  0  -0.369   0.9853  -3.2602  -0.9243
 H1P  C10  C  CR6   0   0.038  -0.6910   0.9536  -0.0748
 H1P  C13  C  CR6   0   0.515  -3.4152   0.4859   0.0499
 H1P  C15  C  CR16  0  -0.278  -1.3233   0.1738  -1.0423
 H1P  F    F  F     0  -0.316  -4.7377   0.2598   0.1107
 H1P  C12  C  CR16  0  -0.402  -2.8260   1.2683   1.0233
 H1P  C11  C  CR16  0  -0.263  -1.4598   1.4945   0.9529
 H1P  C14  C  CR16  0  -0.395  -2.6880  -0.0664  -0.9869
 H1P  C1   C  CR6   0   0.096   0.7591   1.2304  -0.1417
 H1P  C2   C  CR6   0   0.278   1.7047   0.2041  -0.2370
 H1P  C3   C  CR16  0  -0.270   3.0589   0.4955  -0.3466
 H1P  C    C  CR16  0  -0.314   1.2181   2.5466  -0.1264
 H1P  N    N  NR5   0  -0.620   1.2930  -1.1442  -0.2053
 H1P  C9   C  CR15  0   0.024   1.4992  -2.0743  -1.2383
 H1P  H1   H  HCR6  0   0.264   4.5483   2.0297  -0.4504
 H1P  H2   H  HCR6  0   0.263   2.8962   3.8717  -0.2384
 H1P  H3   H  HCH2  0   0.295   0.8081  -3.8615   1.1612
 H1P  H4   H  HCH2  0   0.294  -0.7046  -3.3506   0.4383
 H1P  H5   H  HCR5  0   0.268   0.9998  -4.1403  -1.5460
 H1P  H6   H  HCR6  0   0.264  -0.7561  -0.2406  -1.8658
 H1P  H7   H  HCR6  0   0.280  -3.4177   1.6889   1.8255
 H1P  H8   H  HCR6  0   0.263  -0.9849   2.0927   1.7201
 H1P  H9   H  HCR6  0   0.280  -3.1772  -0.6652  -1.7440
 H1P  H10  H  HCR6  0   0.273   3.7741  -0.3150  -0.4083
 H1P  H11  H  HCR6  0   0.260   0.4996   3.3533  -0.0549
 H1P  H12  H  HCR5  0   0.295   2.0112  -1.7602  -2.1353
 H1P  O    O  O     0  -0.450   0.3869  -1.1938   1.9050

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
 H1P  C5   C    aromatic  1.387  0.020  1.387
 H1P  C5   C4   aromatic  1.388  0.020  1.388
 H1P  C    C1   aromatic  1.394  0.020  1.394
 H1P  C4   C3   aromatic  1.386  0.020  1.386
 H1P  C1   C10  single    1.478  0.020  1.478
 H1P  C1   C2   aromatic  1.399  0.020  1.399
 H1P  C15  C14  aromatic  1.387  0.020  1.387
 H1P  C15  C10  aromatic  1.394  0.020  1.394
 H1P  C14  C13  aromatic  1.382  0.020  1.382
 H1P  C10  C11  aromatic  1.393  0.020  1.393
 H1P  C13  C12  aromatic  1.381  0.020  1.381
 H1P  C13  F    single    1.343  0.020  1.343
 H1P  C11  C12  aromatic  1.387  0.020  1.387
 H1P  C3   C2   aromatic  1.390  0.020  1.390
 H1P  C2   N    single    1.410  0.020  1.410
 H1P  O    C6   double    1.211  0.020  1.211
 H1P  N    C6   single    1.374  0.020  1.374
 H1P  N    C9   single    1.405  0.020  1.405
 H1P  C6   C7   single    1.516  0.020  1.516
 H1P  C9   C8   double    1.330  0.020  1.330
 H1P  C7   C8   single    1.495  0.020  1.495
 H1P  C4   H1   single    0.930  0.020  1.080
 H1P  C5   H2   single    0.930  0.020  1.080
 H1P  C7   H3   single    0.970  0.020  1.090
 H1P  C7   H4   single    0.970  0.020  1.090
 H1P  C8   H5   single    0.930  0.020  1.080
 H1P  C15  H6   single    0.930  0.020  1.080
 H1P  C12  H7   single    0.930  0.020  1.080
 H1P  C11  H8   single    0.930  0.020  1.080
 H1P  C14  H9   single    0.930  0.020  1.080
 H1P  C3   H10  single    0.930  0.020  1.080
 H1P  C    H11  single    0.930  0.020  1.080
 H1P  C9   H12  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
 H1P  H1   C4   C3   119.82  3.000
 H1P  H1   C4   C5   120.53  3.000
 H1P  C3   C4   C5   119.65  3.000
 H1P  H2   C5   C    119.79  3.000
 H1P  H2   C5   C4   120.31  3.000
 H1P  C    C5   C4   119.90  3.000
 H1P  O    C6   N    125.30  3.000
 H1P  N    C6   C7   106.22  3.000
 H1P  O    C6   C7   128.48  3.000
 H1P  H4   C7   H3   106.46  3.000
 H1P  H4   C7   C8   113.20  3.000
 H1P  H3   C7   C8   113.69  3.000
 H1P  H4   C7   C6   109.71  3.000
 H1P  H3   C7   C6   110.16  3.000
 H1P  C8   C7   C6   103.62  3.000
 H1P  H5   C8   C9   125.93  3.000
 H1P  H5   C8   C7   125.57  3.000
 H1P  C9   C8   C7   108.50  3.000
 H1P  C1   C10  C11  120.15  3.000
 H1P  C11  C10  C15  118.62  3.000
 H1P  C1   C10  C15  121.22  3.000
 H1P  C14  C13  C12  122.07  3.000
 H1P  C12  C13  F    118.92  3.000
 H1P  C14  C13  F    119.01  3.000
 H1P  H6   C15  C14  118.67  3.000
 H1P  H6   C15  C10  120.29  3.000
 H1P  C14  C15  C10  121.02  3.000
 H1P  H7   C12  C11  120.87  3.000
 H1P  H7   C12  C13  120.64  3.000
 H1P  C11  C12  C13  118.49  3.000
 H1P  H8   C11  C12  119.10  3.000
 H1P  H8   C11  C10  119.70  3.000
 H1P  C12  C11  C10  121.19  3.000
 H1P  H9   C14  C15  120.84  3.000
 H1P  H9   C14  C13  120.55  3.000
 H1P  C15  C14  C13  118.60  3.000
 H1P  C    C1   C2   118.10  3.000
 H1P  C2   C1   C10  121.94  3.000
 H1P  C    C1   C10  119.96  3.000
 H1P  N    C2   C3   119.13  3.000
 H1P  N    C2   C1   120.18  3.000
 H1P  C3   C2   C1   120.69  3.000
 H1P  H10  C3   C2   119.42  3.000
 H1P  H10  C3   C4   120.25  3.000
 H1P  C2   C3   C4   120.32  3.000
 H1P  H11  C    C1   119.06  3.000
 H1P  H11  C    C5   119.59  3.000
 H1P  C1   C    C5   121.32  3.000
 H1P  C9   N    C2   125.00  3.000
 H1P  C9   N    C6   110.52  3.000
 H1P  C2   N    C6   124.48  3.000
 H1P  H12  C9   N    119.19  3.000
 H1P  H12  C9   C8   129.71  3.000
 H1P  N    C9   C8   111.09  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
 H1P  CONST_01  C1   C    C5   C4     0.00   0.0  0
 H1P  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 H1P  CONST_03  C10  C1   C    C5   180.00   0.0  0
 H1P  CONST_04  C2   C1   C    C5     0.00   0.0  0
 H1P  CONST_05  C2   C3   C4   C5     0.00   0.0  0
 H1P  CONST_06  C3   C2   C1   C10  180.00   0.0  0
 H1P  CONST_07  C13  C14  C15  C10    0.00   0.0  0
 H1P  CONST_08  C13  C12  C11  C10    0.00   0.0  0
 H1P  CONST_09  C12  C13  C14  C15    0.00   0.0  0
 H1P  CONST_12  C12  C11  C10  C15    0.00   0.0  0
 H1P  CONST_13  C1   C10  C11  C12  180.00   0.0  0
 H1P  CONST_16  C14  C15  C10  C11    0.00   0.0  0
 H1P  CONST_17  C14  C13  C12  C11    0.00   0.0  0
 H1P  CONST_18  C1   C10  C15  C14  180.00   0.0  0
 H1P  CONST_19  C    C5   C4   C3     0.00   0.0  0
 H1P  CONST_20  C    C1   C2   C3     0.00   0.0  0
 H1P  CONST_21  N    C2   C3   C4   180.00   0.0  0
 H1P  CONST_22  N    C2   C1   C10    0.00   0.0  0
 H1P  CONST_23  N    C2   C1   C    180.00   0.0  0
 H1P  CONST_24  C2   N    C6   C7   180.00   0.0  0
 H1P  CONST_25  C9   N    C6   C7     0.00   0.0  0
 H1P  CONST_26  F    C13  C14  C15  180.00   0.0  0
 H1P  CONST_27  C11  C12  C13  F    180.00   0.0  0
 H1P  CONST_28  O    C6   N    C2     0.00   0.0  0
 H1P  CONST_29  O    C6   N    C9   180.00   0.0  0
 H1P  CONST_30  H11  C    C5   C4   180.00   0.0  0
 H1P  CONST_31  H10  C3   C4   C5   180.00   0.0  0
 H1P  CONST_32  H9   C14  C15  C10  180.00   0.0  0
 H1P  CONST_33  H7   C12  C11  C10  180.00   0.0  0
 H1P  CONST_34  H6   C15  C14  C13  180.00   0.0  0
 H1P  CONST_35  H8   C11  C12  C13  180.00   0.0  0
 H1P  CONST_36  H2   C5   C    C1   180.00   0.0  0
 H1P  CONST_37  H1   C4   C3   C2   180.00   0.0  0
 H1P  Var_01    C1   C2   N    C6   -61.76  30.0  2
 H1P  Var_02    C8   C9   N    C6     1.70  30.0  1
 H1P  Var_03    C9   C8   C7   C6    -1.03  30.0  1
 H1P  Var_04    N    C9   C8   C7    -0.30  30.0  1
 H1P  Var_05    N    C6   C7   C8     1.98  30.0  1

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
 H1P  plan-1  C4   0.020
 H1P  plan-1  C5   0.020
 H1P  plan-1  C10  0.020
 H1P  plan-1  C1   0.020
 H1P  plan-1  C2   0.020
 H1P  plan-1  C3   0.020
 H1P  plan-1  C    0.020
 H1P  plan-1  N    0.020
 H1P  plan-1  H1   0.020
 H1P  plan-1  H2   0.020
 H1P  plan-1  H10  0.020
 H1P  plan-1  H11  0.020
 H1P  plan-2  C10  0.020
 H1P  plan-2  C13  0.020
 H1P  plan-2  C15  0.020
 H1P  plan-2  F    0.020
 H1P  plan-2  C12  0.020
 H1P  plan-2  C11  0.020
 H1P  plan-2  C14  0.020
 H1P  plan-2  C1   0.020
 H1P  plan-2  H6   0.020
 H1P  plan-2  H7   0.020
 H1P  plan-2  H8   0.020
 H1P  plan-2  H9   0.020
 H1P  plan-3  C6   0.020
 H1P  plan-3  C7   0.020
 H1P  plan-3  C2   0.020
 H1P  plan-3  N    0.020
 H1P  plan-3  C9   0.020
 H1P  plan-3  O    0.020

