# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 07:01:16 2021
#   Inital geometry file: a 47 line input string
#   Ligand name: 2-fluoranyl-5-nitro-phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(ccc1F)[N](=O)=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
 QFT  QFT  2-fluoranyl-5-nitro-phenol  ligand  15  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_QFT
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
 QFT  N   N  N     0   0.329  -9.2101  30.8693  -13.9533
 QFT  C   C  CR6   0   0.249  -7.8158  33.7791  -12.1116
 QFT  O   O  OH1   0  -0.617  -7.5350  35.0637  -12.3615
 QFT  C1  C  CR16  0  -0.370  -8.3530  33.0015  -13.1254
 QFT  C2  C  CR6   0   0.261  -8.6462  31.6682  -12.8764
 QFT  C3  C  CR16  0  -0.277  -8.4238  31.0748  -11.6440
 QFT  C4  C  CR16  0  -0.402  -7.8876  31.8517  -10.6311
 QFT  C5  C  CR6   0   0.473  -7.5938  33.1751  -10.8739
 QFT  F   F  F     0  -0.305  -7.0756  33.9293   -9.8975
 QFT  O1  O  O     0  -0.376  -9.4039  31.4056  -15.0188
 QFT  O2  O  O     0  -0.376  -9.4573  29.7081  -13.7284
 QFT  H1  H  HOH1  0   0.484  -7.1912  35.5117  -11.5793
 QFT  H2  H  HCR6  0   0.315  -8.5334  33.4507  -14.0919
 QFT  H3  H  HCR6  0   0.305  -8.6578  30.0375  -11.4608
 QFT  H4  H  HCR6  0   0.306  -7.6981  31.4311   -9.6528

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
 QFT  O1  N   double    1.208  0.020  1.208
 QFT  N   O2  double    1.208  0.020  1.208
 QFT  N   C2  single    1.455  0.020  1.455
 QFT  C1  C2  aromatic  1.388  0.020  1.388
 QFT  C1  C   aromatic  1.386  0.020  1.386
 QFT  C2  C3  aromatic  1.386  0.020  1.386
 QFT  O   C   single    1.339  0.020  1.339
 QFT  C   C5  aromatic  1.395  0.020  1.395
 QFT  C3  C4  aromatic  1.385  0.020  1.385
 QFT  C5  C4  aromatic  1.377  0.020  1.377
 QFT  C5  F   single    1.338  0.020  1.338
 QFT  O   H1  single    0.850  0.020  0.980
 QFT  C1  H2  single    0.930  0.020  1.080
 QFT  C3  H3  single    0.930  0.020  1.080
 QFT  C4  H4  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
 QFT  O2  N   O1  123.90  3.000
 QFT  O2  N   C2  117.99  3.000
 QFT  O1  N   C2  118.11  3.000
 QFT  C5  C   C1  117.89  3.000
 QFT  C5  C   O   123.22  3.000
 QFT  C1  C   O   118.89  3.000
 QFT  H1  O   C   111.66  3.000
 QFT  H2  C1  C2  121.64  3.000
 QFT  H2  C1  C   119.04  3.000
 QFT  C2  C1  C   119.32  3.000
 QFT  C3  C2  C1  122.49  3.000
 QFT  C3  C2  N   119.04  3.000
 QFT  C1  C2  N   118.47  3.000
 QFT  H3  C3  C4  119.95  3.000
 QFT  H3  C3  C2  121.86  3.000
 QFT  C4  C3  C2  118.19  3.000
 QFT  H4  C4  C5  119.72  3.000
 QFT  H4  C4  C3  120.75  3.000
 QFT  C5  C4  C3  119.53  3.000
 QFT  F   C5  C4  119.71  3.000
 QFT  F   C5  C   117.71  3.000
 QFT  C4  C5  C   122.59  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
 QFT  CONST_01  C3  C2  C1  C     0.00  0.0  0
 QFT  CONST_02  C3  C4  C5  C     0.00  0.0  0
 QFT  CONST_03  C4  C3  C2  C1    0.00  0.0  0
 QFT  CONST_04  C4  C5  C   C1    0.00  0.0  0
 QFT  CONST_05  C5  C   C1  C2    0.00  0.0  0
 QFT  CONST_06  C5  C4  C3  C2    0.00  0.0  0
 QFT  CONST_07  C   C1  C2  N   180.00  0.0  0
 QFT  CONST_08  C4  C3  C2  N   180.00  0.0  0
 QFT  CONST_09  C2  C1  C   O   180.00  0.0  0
 QFT  CONST_10  C4  C5  C   O   180.00  0.0  0
 QFT  CONST_11  F   C5  C   C1  180.00  0.0  0
 QFT  CONST_12  F   C5  C4  C3  180.00  0.0  0
 QFT  CONST_13  H4  C4  C5  C   180.00  0.0  0
 QFT  CONST_14  H3  C3  C2  C1  180.00  0.0  0
 QFT  CONST_15  H2  C1  C2  C3  180.00  0.0  0
 QFT  CONST_16  O1  N   C2  C1    0.00  0.0  0
 QFT  CONST_17  O2  N   C2  C1  180.00  0.0  0
 QFT  CONST_18  O1  N   C2  C3  180.00  0.0  0
 QFT  CONST_19  O2  N   C2  C3    0.00  0.0  0

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
 QFT  plan-1  N   0.020
 QFT  plan-1  C   0.020
 QFT  plan-1  O   0.020
 QFT  plan-1  C1  0.020
 QFT  plan-1  C2  0.020
 QFT  plan-1  C3  0.020
 QFT  plan-1  C4  0.020
 QFT  plan-1  C5  0.020
 QFT  plan-1  F   0.020
 QFT  plan-1  H2  0.020
 QFT  plan-1  H3  0.020
 QFT  plan-1  H4  0.020
 QFT  plan-2  N   0.020
 QFT  plan-2  C2  0.020
 QFT  plan-2  O1  0.020
 QFT  plan-2  O2  0.020

