# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 09:15:07 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: 1-fluoranylnaphthalene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc2ccccc12
#
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
 Y84  Y84  '1-fluoranylnaphthalene   '  ligand  18  11  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Y84
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
 Y84  C10  C  CR16  0  -0.285  39.8825  -20.2774  13.9075
 Y84  C02  C  CR6   0   0.525  42.0757  -20.0596  12.7594
 Y84  C03  C  CR16  0  -0.427  42.8401  -19.6624  11.7057
 Y84  C04  C  CR16  0  -0.243  42.2130  -19.0430  10.6048
 Y84  C05  C  CR16  0  -0.327  40.8605  -18.8441  10.5928
 Y84  C06  C  CR66  0   0.139  40.0642  -19.2519  11.6892
 Y84  C07  C  CR16  0  -0.311  38.6631  -19.0568  11.7064
 Y84  C08  C  CR16  0  -0.245  37.9139  -19.4548  12.7791
 Y84  C09  C  CR16  0  -0.254  38.5303  -20.0688  13.8890
 Y84  C11  C  CR66  0  -0.108  40.6773  -19.8752  12.8086
 Y84  F01  F  F     0  -0.307  42.6625  -20.6575  13.8084
 Y84  H1   H  HCR6  0   0.260  40.3422  -20.7483  14.7657
 Y84  H2   H  HCR6  0   0.279  43.9104  -19.8217  11.7154
 Y84  H3   H  HCR6  0   0.267  42.8191  -18.7282   9.7659
 Y84  H4   H  HCR6  0   0.259  40.3818  -18.3716   9.7442
 Y84  H5   H  HCR6  0   0.259  38.1924  -18.5851  10.8524
 Y84  H6   H  HCR6  0   0.261  36.8429  -19.2995  12.7801
 Y84  H7   H  HCR6  0   0.261  37.9263  -20.3765  14.7325

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
 Y84  C05  C04  aromatic  1.367  0.020  1.367
 Y84  C05  C06  aromatic  1.415  0.020  1.415
 Y84  C04  C03  aromatic  1.410  0.020  1.410
 Y84  C07  C06  aromatic  1.415  0.020  1.415
 Y84  C07  C08  aromatic  1.368  0.020  1.368
 Y84  C06  C11  aromatic  1.420  0.020  1.420
 Y84  C03  C02  aromatic  1.361  0.020  1.361
 Y84  C08  C09  aromatic  1.410  0.020  1.410
 Y84  C11  C02  aromatic  1.411  0.020  1.411
 Y84  C11  C10  aromatic  1.415  0.020  1.415
 Y84  C02  F01  single    1.342  0.020  1.342
 Y84  C09  C10  aromatic  1.368  0.020  1.368
 Y84  C10  H1   single    0.930  0.020  1.080
 Y84  C03  H2   single    0.930  0.020  1.080
 Y84  C04  H3   single    0.930  0.020  1.080
 Y84  C05  H4   single    0.930  0.020  1.080
 Y84  C07  H5   single    0.930  0.020  1.080
 Y84  C08  H6   single    0.930  0.020  1.080
 Y84  C09  H7   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
 Y84  H1   C10  C11  120.09  3.000
 Y84  H1   C10  C09  119.81  3.000
 Y84  C11  C10  C09  120.09  3.000
 Y84  F01  C02  C11  117.65  3.000
 Y84  F01  C02  C03  119.30  3.000
 Y84  C11  C02  C03  123.04  3.000
 Y84  H2   C03  C04  120.76  3.000
 Y84  H2   C03  C02  120.37  3.000
 Y84  C04  C03  C02  118.87  3.000
 Y84  H3   C04  C05  120.34  3.000
 Y84  H3   C04  C03  118.95  3.000
 Y84  C05  C04  C03  120.71  3.000
 Y84  H4   C05  C06  118.95  3.000
 Y84  H4   C05  C04  120.52  3.000
 Y84  C06  C05  C04  120.53  3.000
 Y84  C11  C06  C07  118.58  3.000
 Y84  C11  C06  C05  119.61  3.000
 Y84  C07  C06  C05  121.81  3.000
 Y84  H5   C07  C08  120.47  3.000
 Y84  H5   C07  C06  118.73  3.000
 Y84  C08  C07  C06  120.80  3.000
 Y84  H6   C08  C09  119.62  3.000
 Y84  H6   C08  C07  120.08  3.000
 Y84  C09  C08  C07  120.30  3.000
 Y84  H7   C09  C08  119.56  3.000
 Y84  H7   C09  C10  119.85  3.000
 Y84  C08  C09  C10  120.59  3.000
 Y84  C06  C11  C02  117.23  3.000
 Y84  C02  C11  C10  123.13  3.000
 Y84  C06  C11  C10  119.64  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
 Y84  CONST_01  C05  C06  C11  C10  180.00  0.0  0
 Y84  CONST_02  C07  C06  C11  C10    0.00  0.0  0
 Y84  CONST_03  C03  C02  C11  C10  180.00  0.0  0
 Y84  CONST_04  C07  C08  C09  C10    0.00  0.0  0
 Y84  CONST_05  C05  C04  C03  C02    0.00  0.0  0
 Y84  CONST_06  C05  C06  C11  C02    0.00  0.0  0
 Y84  CONST_07  C07  C06  C11  C02  180.00  0.0  0
 Y84  CONST_08  C09  C10  C11  C02  180.00  0.0  0
 Y84  CONST_09  C06  C05  C04  C03    0.00  0.0  0
 Y84  CONST_10  C06  C11  C02  C03    0.00  0.0  0
 Y84  CONST_11  C07  C06  C05  C04  180.00  0.0  0
 Y84  CONST_12  C11  C06  C05  C04    0.00  0.0  0
 Y84  CONST_13  C11  C02  C03  C04    0.00  0.0  0
 Y84  CONST_14  C08  C07  C06  C05  180.00  0.0  0
 Y84  CONST_15  C09  C08  C07  C06    0.00  0.0  0
 Y84  CONST_16  C09  C10  C11  C06    0.00  0.0  0
 Y84  CONST_17  C11  C06  C07  C08    0.00  0.0  0
 Y84  CONST_18  C11  C10  C09  C08    0.00  0.0  0
 Y84  CONST_19  F01  C02  C11  C10    0.00  0.0  0
 Y84  CONST_20  F01  C02  C03  C04  180.00  0.0  0
 Y84  CONST_21  F01  C02  C11  C06  180.00  0.0  0
 Y84  CONST_22  H6   C08  C09  C10  180.00  0.0  0
 Y84  CONST_23  H3   C04  C03  C02  180.00  0.0  0
 Y84  CONST_24  H1   C10  C11  C02    0.00  0.0  0
 Y84  CONST_25  H4   C05  C04  C03  180.00  0.0  0
 Y84  CONST_26  H2   C03  C04  C05  180.00  0.0  0
 Y84  CONST_27  H5   C07  C06  C05    0.00  0.0  0
 Y84  CONST_28  H7   C09  C08  C07  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
 Y84  plan-1  C10  0.020
 Y84  plan-1  C02  0.020
 Y84  plan-1  C03  0.020
 Y84  plan-1  C04  0.020
 Y84  plan-1  C05  0.020
 Y84  plan-1  C06  0.020
 Y84  plan-1  C07  0.020
 Y84  plan-1  C08  0.020
 Y84  plan-1  C09  0.020
 Y84  plan-1  C11  0.020
 Y84  plan-1  F01  0.020
 Y84  plan-1  H1   0.020
 Y84  plan-1  H2   0.020
 Y84  plan-1  H3   0.020
 Y84  plan-1  H4   0.020
 Y84  plan-1  H5   0.020
 Y84  plan-1  H6   0.020
 Y84  plan-1  H7   0.020

