# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 01:58:07 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: (2,5-dihydro-1H-pyrrol-1-yl)(3-fluorophenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(c1)C(=O)N2CC=CC2
#
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
 6HO  6HO  (2,5-dihydro-1H-pyrrol-1-yl)(3-fluorophenyl)methanone  ligand  24  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6HO
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
 6HO  C2   C  CR6   0   0.541   2.5079  -0.8142   0.7154
 6HO  C3   C  CR16  0  -0.409   3.3221  -0.0937  -0.1364
 6HO  C5   C  CR16  0  -0.289   1.4548   1.3600  -0.5978
 6HO  C6   C  CR6   0  -0.030   0.6503   0.6033   0.2484
 6HO  C7   C  CR16  0  -0.426   1.1800  -0.4943   0.9191
 6HO  C8   C  C     0   0.516  -0.7613   1.0421   0.4874
 6HO  O9   O  O     0  -0.488  -0.9936   2.1702   0.9028
 6HO  C11  C  CH2   0  -0.277  -1.5652  -1.1189  -0.4778
 6HO  C12  C  CR15  0  -0.247  -2.9818  -1.5085  -0.7551
 6HO  C13  C  CR15  0  -0.252  -3.8378  -0.6214  -0.2694
 6HO  C14  C  CH2   0  -0.279  -3.1340   0.5156   0.3973
 6HO  F1   F  F     0  -0.312   3.0244  -1.8646   1.3714
 6HO  C4   C  CR16  0  -0.229   2.7794   0.9997  -0.7971
 6HO  N10  N  NR5   0  -0.483  -1.7296   0.1547   0.2239
 6HO  H15  H  HCR6  0   0.286   4.3564  -0.3775  -0.2788
 6HO  H17  H  HCR6  0   0.268   1.0465   2.2211  -1.1098
 6HO  H18  H  HCR6  0   0.288   0.5810  -1.0837   1.6019
 6HO  H19  H  HCH2  0   0.260  -0.9771  -1.0044  -1.3931
 6HO  H21  H  HCR5  0   0.264  -3.2310  -2.4191  -1.2806
 6HO  H22  H  HCR5  0   0.263  -4.9154  -0.6758  -0.3291
 6HO  H23  H  HCH2  0   0.253  -3.3614   1.4771  -0.0726
 6HO  H24  H  HCH2  0   0.254  -3.3959   0.6086   1.4560
 6HO  H16  H  HCR6  0   0.274   3.4004   1.5761  -1.4692
 6HO  H20  H  HCH2  0   0.258  -1.0621  -1.8705   0.1358

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
 6HO  C14  C13  single    1.494  0.020  1.494
 6HO  C14  N10  single    1.460  0.020  1.460
 6HO  C13  C12  double    1.325  0.020  1.325
 6HO  C3   C4   aromatic  1.388  0.020  1.388
 6HO  C3   C2   aromatic  1.381  0.020  1.381
 6HO  C4   C5   aromatic  1.387  0.020  1.387
 6HO  F1   C2   single    1.342  0.020  1.342
 6HO  C2   C7   aromatic  1.381  0.020  1.381
 6HO  C5   C6   aromatic  1.391  0.020  1.391
 6HO  C12  C11  single    1.495  0.020  1.495
 6HO  C7   C6   aromatic  1.391  0.020  1.391
 6HO  C6   C8   single    1.497  0.020  1.497
 6HO  N10  C8   single    1.340  0.020  1.340
 6HO  N10  C11  single    1.463  0.020  1.463
 6HO  C8   O9   double    1.224  0.020  1.224
 6HO  C3   H15  single    0.930  0.020  1.080
 6HO  C5   H17  single    0.930  0.020  1.080
 6HO  C7   H18  single    0.930  0.020  1.080
 6HO  C11  H20  single    0.970  0.020  1.090
 6HO  C11  H19  single    0.970  0.020  1.090
 6HO  C12  H21  single    0.930  0.020  1.080
 6HO  C13  H22  single    0.930  0.020  1.080
 6HO  C14  H23  single    0.970  0.020  1.090
 6HO  C14  H24  single    0.970  0.020  1.090
 6HO  C4   H16  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
 6HO  F1   C2   C7   118.64  3.000
 6HO  C7   C2   C3   122.48  3.000
 6HO  F1   C2   C3   118.88  3.000
 6HO  H15  C3   C4   121.18  3.000
 6HO  H15  C3   C2   120.52  3.000
 6HO  C4   C3   C2   118.29  3.000
 6HO  H17  C5   C4   119.95  3.000
 6HO  H17  C5   C6   120.16  3.000
 6HO  C4   C5   C6   119.89  3.000
 6HO  C8   C6   C7   120.88  3.000
 6HO  C8   C6   C5   118.87  3.000
 6HO  C7   C6   C5   120.14  3.000
 6HO  H18  C7   C6   121.53  3.000
 6HO  H18  C7   C2   119.92  3.000
 6HO  C6   C7   C2   118.54  3.000
 6HO  N10  C8   O9   122.68  3.000
 6HO  O9   C8   C6   120.20  3.000
 6HO  N10  C8   C6   117.12  3.000
 6HO  H19  C11  H20  107.12  3.000
 6HO  H19  C11  N10  111.75  3.000
 6HO  H20  C11  N10  112.39  3.000
 6HO  H19  C11  C12  112.42  3.000
 6HO  H20  C11  C12  111.16  3.000
 6HO  N10  C11  C12  102.08  3.000
 6HO  H21  C12  C13  126.41  3.000
 6HO  H21  C12  C11  121.89  3.000
 6HO  C13  C12  C11  111.70  3.000
 6HO  H22  C13  C14  122.19  3.000
 6HO  H22  C13  C12  126.17  3.000
 6HO  C14  C13  C12  111.64  3.000
 6HO  H24  C14  H23  106.92  3.000
 6HO  H24  C14  N10  111.47  3.000
 6HO  H23  C14  N10  111.48  3.000
 6HO  H24  C14  C13  112.55  3.000
 6HO  H23  C14  C13  112.29  3.000
 6HO  N10  C14  C13  102.24  3.000
 6HO  H16  C4   C5   119.95  3.000
 6HO  H16  C4   C3   119.42  3.000
 6HO  C5   C4   C3   120.64  3.000
 6HO  C14  N10  C11  112.34  3.000
 6HO  C11  N10  C8   126.14  3.000
 6HO  C14  N10  C8   120.53  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
 6HO  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 6HO  CONST_02  C5   C6   C7   C2     0.00   0.0  0
 6HO  CONST_03  C6   C5   C4   C3     0.00   0.0  0
 6HO  CONST_04  C6   C7   C2   C3     0.00   0.0  0
 6HO  CONST_05  C4   C3   C2   C7     0.00   0.0  0
 6HO  CONST_06  C4   C5   C6   C7     0.00   0.0  0
 6HO  CONST_07  C8   C6   C7   C2   180.00   0.0  0
 6HO  CONST_08  F1   C2   C7   C6   180.00   0.0  0
 6HO  CONST_09  C4   C5   C6   C8   180.00   0.0  0
 6HO  CONST_10  C4   C3   C2   F1   180.00   0.0  0
 6HO  CONST_11  C14  N10  C8   C6   180.00   0.0  0
 6HO  CONST_12  C11  N10  C8   C6     0.00   0.0  0
 6HO  CONST_13  H16  C4   C3   C2   180.00   0.0  0
 6HO  CONST_14  H17  C5   C4   C3   180.00   0.0  0
 6HO  CONST_15  H18  C7   C2   C3   180.00   0.0  0
 6HO  CONST_16  H15  C3   C4   C5   180.00   0.0  0
 6HO  CONST_17  C14  N10  C8   O9     0.00   0.0  0
 6HO  CONST_18  C11  N10  C8   O9   180.00   0.0  0
 6HO  Var_01    C14  C13  C12  C11    0.72  30.0  1
 6HO  Var_02    C13  C14  N10  C11   -0.83  30.0  1
 6HO  Var_03    N10  C14  C13  C12    0.06  30.0  1
 6HO  Var_04    C14  N10  C11  C12    1.20  30.0  1
 6HO  Var_05    N10  C11  C12  C13   -1.16  30.0  1
 6HO  Var_06    N10  C8   C6   C5   124.24  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
 6HO  plan-1  C2   0.020
 6HO  plan-1  C3   0.020
 6HO  plan-1  C5   0.020
 6HO  plan-1  C6   0.020
 6HO  plan-1  C7   0.020
 6HO  plan-1  C8   0.020
 6HO  plan-1  F1   0.020
 6HO  plan-1  C4   0.020
 6HO  plan-1  H15  0.020
 6HO  plan-1  H17  0.020
 6HO  plan-1  H18  0.020
 6HO  plan-1  H16  0.020
 6HO  plan-2  C6   0.020
 6HO  plan-2  C8   0.020
 6HO  plan-2  O9   0.020
 6HO  plan-2  C11  0.020
 6HO  plan-2  C14  0.020
 6HO  plan-2  N10  0.020

