# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 18:21:07 2021
#   Inital geometry file: a 73 line input string
#   Ligand name: 2-(4-fluorophenoxy)-1-(1H-pyrrol-1-yl)ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(OCC(=O)n2cccc2)cc1
#
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
 RXG  RXG  2-(4-fluorophenoxy)-1-(1H-pyrrol-1-yl)ethan-1-one  ligand  26  16  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RXG
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
 RXG  C4   C  CH2   0  -0.350  13.5377  -18.5507  -15.6549
 RXG  C5   C  C     0   0.540  14.7375  -19.4698  -15.4823
 RXG  C6   C  CR15  0  -0.039  15.9443  -18.1829  -17.2293
 RXG  C7   C  CR15  0  -0.336  17.1681  -18.2824  -17.8067
 RXG  C8   C  CR15  0  -0.352  17.8380  -19.3963  -17.2085
 RXG  C10  C  CR16  0  -0.351  13.7046  -17.8014  -12.9240
 RXG  O1   O  O     0  -0.399  14.7414  -20.3876  -14.7046
 RXG  N    N  NR5   0  -0.515  15.8295  -19.1968  -16.2918
 RXG  C9   C  CR15  0  -0.027  16.9993  -19.9368  -16.2887
 RXG  O    O  O2    0  -0.469  12.5221  -18.8808  -14.7586
 RXG  C3   C  CR6   0   0.388  12.6483  -18.5352  -13.4520
 RXG  C2   C  CR16  0  -0.329  11.6124  -18.9488  -12.6165
 RXG  C1   C  CR16  0  -0.394  11.6296  -18.6372  -11.2681
 RXG  C11  C  CR16  0  -0.398  13.7231  -17.4856  -11.5701
 RXG  C    C  CR6   0   0.502  12.6893  -17.9069  -10.7626
 RXG  F    F  F     0  -0.320  12.7105  -17.6023   -9.4525
 RXG  H1   H  HCH2  0   0.276  13.8335  -17.4984  -15.5836
 RXG  H2   H  HCH2  0   0.329  13.1265  -18.6967  -16.6568
 RXG  H4   H  HCR5  0   0.261  17.5546  -17.6337  -18.5764
 RXG  H5   H  HCR5  0   0.260  18.8302  -19.7491  -17.4394
 RXG  H6   H  HCR6  0   0.284  14.5304  -17.4560  -13.5311
 RXG  H7   H  HCR5  0   0.295  17.1235  -20.7797  -15.6309
 RXG  H8   H  HCR6  0   0.278  10.7881  -19.5178  -13.0268
 RXG  H9   H  HCR6  0   0.283  10.8247  -18.9613  -10.6215
 RXG  H10  H  HCR6  0   0.285  14.5464  -16.9167  -11.1588
 RXG  H3   H  HCR5  0   0.298  15.1521  -17.4771  -17.4138

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
 RXG  C7   C8   aromatic  1.431  0.020  1.431
 RXG  C7   C6   aromatic  1.357  0.020  1.357
 RXG  C8   C9   aromatic  1.357  0.020  1.357
 RXG  C6   N    aromatic  1.386  0.020  1.386
 RXG  C9   N    aromatic  1.384  0.020  1.384
 RXG  N    C5   single    1.387  0.020  1.387
 RXG  C5   C4   single    1.521  0.020  1.521
 RXG  C5   O1   double    1.203  0.020  1.203
 RXG  C4   O    single    1.394  0.020  1.394
 RXG  O    C3   single    1.357  0.020  1.357
 RXG  C3   C10  aromatic  1.390  0.020  1.390
 RXG  C3   C2   aromatic  1.394  0.020  1.394
 RXG  C10  C11  aromatic  1.390  0.020  1.390
 RXG  C2   C1   aromatic  1.384  0.020  1.384
 RXG  C11  C    aromatic  1.378  0.020  1.378
 RXG  C1   C    aromatic  1.383  0.020  1.383
 RXG  C    F    single    1.345  0.020  1.345
 RXG  C4   H1   single    0.970  0.020  1.090
 RXG  C4   H2   single    0.970  0.020  1.090
 RXG  C6   H3   single    0.930  0.020  1.080
 RXG  C7   H4   single    0.930  0.020  1.080
 RXG  C8   H5   single    0.930  0.020  1.080
 RXG  C10  H6   single    0.930  0.020  1.080
 RXG  C9   H7   single    0.930  0.020  1.080
 RXG  C2   H8   single    0.930  0.020  1.080
 RXG  C1   H9   single    0.930  0.020  1.080
 RXG  C11  H10  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
 RXG  H2   C4   H1   106.84  3.000
 RXG  H2   C4   O    106.47  3.000
 RXG  H1   C4   O    112.48  3.000
 RXG  H2   C4   C5   108.67  3.000
 RXG  H1   C4   C5   111.11  3.000
 RXG  O    C4   C5   111.01  3.000
 RXG  N    C5   O1   121.68  3.000
 RXG  O1   C5   C4   122.47  3.000
 RXG  N    C5   C4   115.85  3.000
 RXG  H3   C6   N    122.31  3.000
 RXG  H3   C6   C7   129.69  3.000
 RXG  N    C6   C7   108.00  3.000
 RXG  H4   C7   C8   126.80  3.000
 RXG  H4   C7   C6   125.66  3.000
 RXG  C8   C7   C6   107.54  3.000
 RXG  H5   C8   C9   125.70  3.000
 RXG  H5   C8   C7   126.59  3.000
 RXG  C9   C8   C7   107.71  3.000
 RXG  H6   C10  C11  117.64  3.000
 RXG  H6   C10  C3   122.38  3.000
 RXG  C11  C10  C3   119.99  3.000
 RXG  C9   N    C6   108.83  3.000
 RXG  C9   N    C5   123.99  3.000
 RXG  C6   N    C5   127.18  3.000
 RXG  H7   C9   N    121.17  3.000
 RXG  H7   C9   C8   130.91  3.000
 RXG  N    C9   C8   107.93  3.000
 RXG  C3   O    C4   119.39  3.000
 RXG  C2   C3   O    115.62  3.000
 RXG  C2   C3   C10  119.58  3.000
 RXG  O    C3   C10  124.79  3.000
 RXG  H8   C2   C1   119.81  3.000
 RXG  H8   C2   C3   119.65  3.000
 RXG  C1   C2   C3   120.53  3.000
 RXG  H9   C1   C    120.65  3.000
 RXG  H9   C1   C2   120.36  3.000
 RXG  C    C1   C2   118.99  3.000
 RXG  H10  C11  C    120.60  3.000
 RXG  H10  C11  C10  119.98  3.000
 RXG  C    C11  C10  119.42  3.000
 RXG  F    C    C11  119.32  3.000
 RXG  F    C    C1   119.19  3.000
 RXG  C11  C    C1   121.49  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
 RXG  CONST_01  C9   C8   C7   C6      0.00   0.0  0
 RXG  CONST_02  C8   C9   N    C6      0.00   0.0  0
 RXG  CONST_03  N    C9   C8   C7      0.00   0.0  0
 RXG  CONST_04  C9   N    C6   C7      0.00   0.0  0
 RXG  CONST_05  N    C6   C7   C8      0.00   0.0  0
 RXG  CONST_06  C1   C2   C3   C10     0.00   0.0  0
 RXG  CONST_07  C1   C    C11  C10     0.00   0.0  0
 RXG  CONST_08  C    C11  C10  C3      0.00   0.0  0
 RXG  CONST_09  C    C1   C2   C3      0.00   0.0  0
 RXG  CONST_10  C11  C10  C3   C2      0.00   0.0  0
 RXG  CONST_11  C11  C    C1   C2      0.00   0.0  0
 RXG  CONST_12  C7   C6   N    C5    180.00   0.0  0
 RXG  CONST_13  C8   C9   N    C5    180.00   0.0  0
 RXG  CONST_14  F    C    C11  C10   180.00   0.0  0
 RXG  CONST_15  C11  C10  C3   O     180.00   0.0  0
 RXG  CONST_16  C1   C2   C3   O     180.00   0.0  0
 RXG  CONST_17  F    C    C1   C2    180.00   0.0  0
 RXG  CONST_18  H5   C8   C7   C6    180.00   0.0  0
 RXG  CONST_19  H7   C9   N    C6    180.00   0.0  0
 RXG  CONST_20  H3   C6   C7   C8    180.00   0.0  0
 RXG  CONST_21  H8   C2   C3   C10   180.00   0.0  0
 RXG  CONST_22  H4   C7   C6   N     180.00   0.0  0
 RXG  CONST_23  H10  C11  C10  C3    180.00   0.0  0
 RXG  CONST_24  H9   C1   C2   C3    180.00   0.0  0
 RXG  CONST_25  H6   C10  C3   C2    180.00   0.0  0
 RXG  CONST_26  C6   N    C5   C4      0.00   0.0  0
 RXG  CONST_27  C9   N    C5   C4    180.00   0.0  0
 RXG  CONST_28  O1   C5   N    C6    180.00   0.0  0
 RXG  CONST_29  C9   N    C5   O1      0.00   0.0  0
 RXG  Var_01    C10  C3   O    C4      3.37  30.0  2
 RXG  Var_02    O    C4   C5   N    -177.63  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
 RXG  plan-1  C4   0.020
 RXG  plan-1  C5   0.020
 RXG  plan-1  C6   0.020
 RXG  plan-1  C7   0.020
 RXG  plan-1  C8   0.020
 RXG  plan-1  O1   0.020
 RXG  plan-1  N    0.020
 RXG  plan-1  C9   0.020
 RXG  plan-1  H4   0.020
 RXG  plan-1  H5   0.020
 RXG  plan-1  H7   0.020
 RXG  plan-1  H3   0.020
 RXG  plan-2  C10  0.020
 RXG  plan-2  O    0.020
 RXG  plan-2  C3   0.020
 RXG  plan-2  C2   0.020
 RXG  plan-2  C1   0.020
 RXG  plan-2  C11  0.020
 RXG  plan-2  C    0.020
 RXG  plan-2  F    0.020
 RXG  plan-2  H6   0.020
 RXG  plan-2  H8   0.020
 RXG  plan-2  H9   0.020
 RXG  plan-2  H10  0.020

