# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 06:43:12 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2,3-bis(fluoranyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(F)c1F
#
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
 ZTN  ZTN  '2,3-bis(fluoranyl)phenol '  ligand  13  9  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZTN
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
 ZTN  C   C  CR16  0  -0.243   0.1115   2.0545  -0.0500
 ZTN  O   O  OH1   0  -0.618   2.2580  -0.9133  -0.1533
 ZTN  F1  F  F     0  -0.307  -0.1583  -2.0286  -0.0530
 ZTN  C3  C  CR6   0   0.333  -0.0610  -0.6939  -0.0521
 ZTN  C2  C  CR6   0   0.220   1.1953  -0.0973  -0.1043
 ZTN  C1  C  CR16  0  -0.384   1.2695   1.2926  -0.1031
 ZTN  C4  C  CR6   0   0.402  -1.2039   0.0791   0.0003
 ZTN  F   F  F     0  -0.307  -2.3865  -0.5432   0.0503
 ZTN  C5  C  CR16  0  -0.430  -1.1400   1.4586   0.0026
 ZTN  H1  H  HCR6  0   0.276   0.1878   3.1329  -0.0493
 ZTN  H2  H  HOH1  0   0.483   3.0729  -0.3991  -0.1833
 ZTN  H3  H  HCR6  0   0.287   2.2371   1.7780  -0.1439
 ZTN  H4  H  HCR6  0   0.288  -2.0467   2.0461   0.0448

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
 ZTN  O   C2  single    1.341  0.020  1.341
 ZTN  F1  C3  single    1.338  0.020  1.338
 ZTN  C2  C3  aromatic  1.392  0.020  1.392
 ZTN  C2  C1  aromatic  1.392  0.020  1.392
 ZTN  C3  C4  aromatic  1.381  0.020  1.381
 ZTN  C1  C   aromatic  1.387  0.020  1.387
 ZTN  C4  F   single    1.337  0.020  1.337
 ZTN  C4  C5  aromatic  1.381  0.020  1.381
 ZTN  C   C5  aromatic  1.387  0.020  1.387
 ZTN  C   H1  single    0.930  0.020  1.080
 ZTN  O   H2  single    0.850  0.020  0.980
 ZTN  C1  H3  single    0.930  0.020  1.080
 ZTN  C5  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
 ZTN  H1  C   C5  119.49  3.000
 ZTN  H1  C   C1  119.27  3.000
 ZTN  C5  C   C1  121.24  3.000
 ZTN  H2  O   C2  110.27  3.000
 ZTN  C4  C3  C2  120.57  3.000
 ZTN  C4  C3  F1  119.88  3.000
 ZTN  C2  C3  F1  119.55  3.000
 ZTN  C1  C2  C3  118.43  3.000
 ZTN  C1  C2  O   124.44  3.000
 ZTN  C3  C2  O   117.12  3.000
 ZTN  H3  C1  C2  119.67  3.000
 ZTN  H3  C1  C   120.06  3.000
 ZTN  C2  C1  C   120.26  3.000
 ZTN  C5  C4  F   120.38  3.000
 ZTN  C5  C4  C3  121.39  3.000
 ZTN  F   C4  C3  118.22  3.000
 ZTN  H4  C5  C4  120.26  3.000
 ZTN  H4  C5  C   121.64  3.000
 ZTN  C4  C5  C   118.09  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
 ZTN  CONST_01  C3  C2  C1  C     0.00  0.0  0
 ZTN  CONST_02  C3  C4  C5  C     0.00  0.0  0
 ZTN  CONST_03  C5  C4  C3  C2    0.00  0.0  0
 ZTN  CONST_04  C5  C   C1  C2    0.00  0.0  0
 ZTN  CONST_05  C4  C3  C2  C1    0.00  0.0  0
 ZTN  CONST_06  C4  C5  C   C1    0.00  0.0  0
 ZTN  CONST_07  O   C2  C1  C   180.00  0.0  0
 ZTN  CONST_08  F   C4  C5  C   180.00  0.0  0
 ZTN  CONST_09  C4  C3  C2  O   180.00  0.0  0
 ZTN  CONST_10  C1  C2  C3  F1  180.00  0.0  0
 ZTN  CONST_11  C5  C4  C3  F1  180.00  0.0  0
 ZTN  CONST_12  F   C4  C3  C2  180.00  0.0  0
 ZTN  CONST_13  H3  C1  C2  C3  180.00  0.0  0
 ZTN  CONST_14  H4  C5  C4  C3  180.00  0.0  0
 ZTN  CONST_15  H1  C   C1  C2  180.00  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
 ZTN  plan-1  C   0.020
 ZTN  plan-1  O   0.020
 ZTN  plan-1  F1  0.020
 ZTN  plan-1  C3  0.020
 ZTN  plan-1  C2  0.020
 ZTN  plan-1  C1  0.020
 ZTN  plan-1  C4  0.020
 ZTN  plan-1  F   0.020
 ZTN  plan-1  C5  0.020
 ZTN  plan-1  H1  0.020
 ZTN  plan-1  H3  0.020
 ZTN  plan-1  H4  0.020

