# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 22:48:45 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 1,1-bis(4-fluorophenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(c1ccc(F)cc1)c2ccc(F)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
 0XN  0XN  1,1-bis(4-fluorophenyl)methanamine  ligand  27  16  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0XN
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
 0XN  NAV  N  NH2   0  -0.771  -0.0459   2.8000  -0.4485
 0XN  CBF  C  CH1   0  -0.300   0.0116   1.6080   0.3817
 0XN  CBG  C  CR6   0   0.187  -1.2317   0.7598   0.2054
 0XN  CBH  C  CR6   0   0.169   1.2532   0.7451   0.2081
 0XN  CBI  C  CR16  0  -0.307   1.7431   0.4174  -1.0537
 0XN  CBJ  C  CR16  0  -0.393   2.8667  -0.3813  -1.2043
 0XN  CBK  C  CR6   0   0.509   3.5032  -0.8493  -0.0703
 0XN  CBL  C  CR16  0  -0.394   3.0517  -0.5458   1.1979
 0XN  CBM  C  CR16  0  -0.302   1.9235   0.2544   1.3237
 0XN  CBN  C  CR16  0  -0.297  -1.8705   0.2243   1.3191
 0XN  CBO  C  CR16  0  -0.393  -2.9976  -0.5768   1.1937
 0XN  CBP  C  CR6   0   0.509  -3.4810  -0.8370  -0.0724
 0XN  CBQ  C  CR16  0  -0.394  -2.8755  -0.3265  -1.2043
 0XN  CBR  C  CR16  0  -0.308  -1.7500   0.4706  -1.0544
 0XN  F01  F  F     0  -0.317   4.5969  -1.6180  -0.2087
 0XN  F02  F  F     0  -0.317  -4.5750  -1.6056  -0.2095
 0XN  H12  H  HNH2  0   0.357   0.7688   3.3725  -0.2635
 0XN  H27  H  HCH1  0   0.270   0.0127   1.9571   1.4180
 0XN  H28  H  HCR6  0   0.251   1.2550   0.7845  -1.9483
 0XN  H29  H  HCR6  0   0.279   3.2442  -0.6281  -2.1880
 0XN  H30  H  HCR6  0   0.279   3.5709  -0.9170   2.0719
 0XN  H31  H  HCR6  0   0.261   1.5641   0.4993   2.3162
 0XN  H32  H  HCR6  0   0.261  -1.4890   0.4365   2.3105
 0XN  H33  H  HCR6  0   0.279  -3.4913  -0.9822   2.0671
 0XN  H34  H  HCR6  0   0.280  -3.2749  -0.5421  -2.1866
 0XN  H35  H  HCR6  0   0.253  -1.2839   0.8605  -1.9505
 0XN  H2   H  HNH2  0   0.350   0.0026   2.5711  -1.4338

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
 0XN  NAV  CBF  single    1.454  0.020  1.454
 0XN  CBF  CBH  single    1.522  0.020  1.522
 0XN  CBF  CBG  single    1.515  0.020  1.515
 0XN  CBI  CBH  aromatic  1.393  0.020  1.393
 0XN  CBI  CBJ  aromatic  1.387  0.020  1.387
 0XN  CBH  CBM  aromatic  1.391  0.020  1.391
 0XN  CBR  CBG  aromatic  1.393  0.020  1.393
 0XN  CBR  CBQ  aromatic  1.387  0.020  1.387
 0XN  CBG  CBN  aromatic  1.391  0.020  1.391
 0XN  CBJ  CBK  aromatic  1.382  0.020  1.382
 0XN  CBM  CBL  aromatic  1.389  0.020  1.389
 0XN  CBQ  CBP  aromatic  1.381  0.020  1.381
 0XN  CBN  CBO  aromatic  1.388  0.020  1.388
 0XN  CBK  CBL  aromatic  1.380  0.020  1.380
 0XN  CBK  F01  single    1.344  0.020  1.344
 0XN  CBP  CBO  aromatic  1.380  0.020  1.380
 0XN  CBP  F02  single    1.344  0.020  1.344
 0XN  NAV  H12  single    0.890  0.020  1.040
 0XN  CBF  H27  single    0.970  0.020  1.090
 0XN  CBI  H28  single    0.930  0.020  1.080
 0XN  CBJ  H29  single    0.930  0.020  1.080
 0XN  CBL  H30  single    0.930  0.020  1.080
 0XN  CBM  H31  single    0.930  0.020  1.080
 0XN  CBN  H32  single    0.930  0.020  1.080
 0XN  CBO  H33  single    0.930  0.020  1.080
 0XN  CBQ  H34  single    0.930  0.020  1.080
 0XN  CBR  H35  single    0.930  0.020  1.080
 0XN  NAV  H2   single    0.890  0.020  1.040

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
 0XN  H2   NAV  H12  105.49  3.000
 0XN  H2   NAV  CBF  111.62  3.000
 0XN  H12  NAV  CBF  109.11  3.000
 0XN  H27  CBF  CBH  106.76  3.000
 0XN  H27  CBF  CBG  106.84  3.000
 0XN  CBH  CBF  CBG  109.80  3.000
 0XN  H27  CBF  NAV  106.23  3.000
 0XN  CBG  CBF  NAV  111.10  3.000
 0XN  CBH  CBF  NAV  115.60  3.000
 0XN  CBR  CBG  CBN  118.26  3.000
 0XN  CBN  CBG  CBF  119.94  3.000
 0XN  CBR  CBG  CBF  121.79  3.000
 0XN  CBM  CBH  CBI  118.31  3.000
 0XN  CBM  CBH  CBF  120.11  3.000
 0XN  CBI  CBH  CBF  121.58  3.000
 0XN  H28  CBI  CBJ  118.07  3.000
 0XN  H28  CBI  CBH  120.67  3.000
 0XN  CBJ  CBI  CBH  121.26  3.000
 0XN  H29  CBJ  CBK  120.53  3.000
 0XN  H29  CBJ  CBI  120.85  3.000
 0XN  CBK  CBJ  CBI  118.62  3.000
 0XN  F01  CBK  CBL  119.12  3.000
 0XN  F01  CBK  CBJ  118.94  3.000
 0XN  CBL  CBK  CBJ  121.93  3.000
 0XN  H30  CBL  CBM  120.94  3.000
 0XN  H30  CBL  CBK  120.65  3.000
 0XN  CBM  CBL  CBK  118.41  3.000
 0XN  H31  CBM  CBL  118.85  3.000
 0XN  H31  CBM  CBH  119.68  3.000
 0XN  CBL  CBM  CBH  121.47  3.000
 0XN  H32  CBN  CBO  118.79  3.000
 0XN  H32  CBN  CBG  119.71  3.000
 0XN  CBO  CBN  CBG  121.50  3.000
 0XN  H33  CBO  CBP  120.67  3.000
 0XN  H33  CBO  CBN  120.90  3.000
 0XN  CBP  CBO  CBN  118.43  3.000
 0XN  F02  CBP  CBQ  118.98  3.000
 0XN  F02  CBP  CBO  119.11  3.000
 0XN  CBQ  CBP  CBO  121.90  3.000
 0XN  H34  CBQ  CBR  120.79  3.000
 0XN  H34  CBQ  CBP  120.55  3.000
 0XN  CBR  CBQ  CBP  118.65  3.000
 0XN  H35  CBR  CBQ  117.83  3.000
 0XN  H35  CBR  CBG  120.91  3.000
 0XN  CBQ  CBR  CBG  121.26  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
 0XN  CONST_01  CBP  CBQ  CBR  CBG    0.00   0.0  0
 0XN  CONST_02  CBP  CBO  CBN  CBG    0.00   0.0  0
 0XN  CONST_03  CBK  CBJ  CBI  CBH    0.00   0.0  0
 0XN  CONST_04  CBK  CBL  CBM  CBH    0.00   0.0  0
 0XN  CONST_05  CBL  CBM  CBH  CBI    0.00   0.0  0
 0XN  CONST_06  CBL  CBK  CBJ  CBI    0.00   0.0  0
 0XN  CONST_07  CBM  CBH  CBI  CBJ    0.00   0.0  0
 0XN  CONST_08  CBM  CBL  CBK  CBJ    0.00   0.0  0
 0XN  CONST_09  CBQ  CBR  CBG  CBN    0.00   0.0  0
 0XN  CONST_10  CBQ  CBP  CBO  CBN    0.00   0.0  0
 0XN  CONST_11  CBR  CBG  CBN  CBO    0.00   0.0  0
 0XN  CONST_12  CBR  CBQ  CBP  CBO    0.00   0.0  0
 0XN  CONST_13  CBJ  CBI  CBH  CBF  180.00   0.0  0
 0XN  CONST_14  CBL  CBM  CBH  CBF  180.00   0.0  0
 0XN  CONST_15  CBQ  CBR  CBG  CBF  180.00   0.0  0
 0XN  CONST_16  CBO  CBN  CBG  CBF  180.00   0.0  0
 0XN  CONST_17  F01  CBK  CBJ  CBI  180.00   0.0  0
 0XN  CONST_18  F01  CBK  CBL  CBM  180.00   0.0  0
 0XN  CONST_19  F02  CBP  CBO  CBN  180.00   0.0  0
 0XN  CONST_20  F02  CBP  CBQ  CBR  180.00   0.0  0
 0XN  CONST_21  H34  CBQ  CBR  CBG  180.00   0.0  0
 0XN  CONST_22  H33  CBO  CBN  CBG  180.00   0.0  0
 0XN  CONST_23  H29  CBJ  CBI  CBH  180.00   0.0  0
 0XN  CONST_24  H30  CBL  CBM  CBH  180.00   0.0  0
 0XN  CONST_25  H31  CBM  CBH  CBI  180.00   0.0  0
 0XN  CONST_26  H28  CBI  CBJ  CBK  180.00   0.0  0
 0XN  CONST_27  H35  CBR  CBG  CBN  180.00   0.0  0
 0XN  CONST_28  H32  CBN  CBO  CBP  180.00   0.0  0
 0XN  Var_01    CBI  CBH  CBF  CBG   80.96  30.0  2
 0XN  Var_02    CBR  CBG  CBF  CBH  -83.12  30.0  2
 0XN  Var_03    H12  NAV  CBF  CBG  176.39  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
 0XN  plan-1  CBF  0.020
 0XN  plan-1  CBH  0.020
 0XN  plan-1  CBI  0.020
 0XN  plan-1  CBJ  0.020
 0XN  plan-1  CBK  0.020
 0XN  plan-1  CBL  0.020
 0XN  plan-1  CBM  0.020
 0XN  plan-1  F01  0.020
 0XN  plan-1  H28  0.020
 0XN  plan-1  H29  0.020
 0XN  plan-1  H30  0.020
 0XN  plan-1  H31  0.020
 0XN  plan-2  CBF  0.020
 0XN  plan-2  CBG  0.020
 0XN  plan-2  CBN  0.020
 0XN  plan-2  CBO  0.020
 0XN  plan-2  CBP  0.020
 0XN  plan-2  CBQ  0.020
 0XN  plan-2  CBR  0.020
 0XN  plan-2  F02  0.020
 0XN  plan-2  H32  0.020
 0XN  plan-2  H33  0.020
 0XN  plan-2  H34  0.020
 0XN  plan-2  H35  0.020

